# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
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# Audit and citation data items may have been added by the CCDC.
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data_tetraI_a
_database_code_depnum_ccdc_archive 'CCDC 1561025'
_audit_update_record
;
2017-07-08 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2016/4
_shelx_SHELXL_version_number 2016/4
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C161 H151 N35 O26, Ca1 O7, 2(O)'
_chemical_formula_sum 'C161 H151 Ca N35 O35'
_chemical_formula_weight 3176.24
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system tetragonal
_space_group_IT_number 110
_space_group_name_H-M_alt 'I 41 c d'
_space_group_name_Hall 'I 4bw -2c'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x, -y, z+1/2'
'-x+1/2, y+1/2, z'
'-y, -x+1/2, z+3/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1/2, z+1'
'-x+1, y+1, z+1/2'
'-y+1/2, -x+1, z+5/4'
'y+1, x+1/2, z+3/4'
_cell_length_a 21.7945(19)
_cell_length_b 21.7945(19)
_cell_length_c 71.588(9)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 34004(7)
_cell_formula_units_Z 8
_cell_measurement_temperature 100(2)
_cell_measurement_reflns_used 6562
_cell_measurement_theta_min 8.9
_cell_measurement_theta_max 50.9
_exptl_crystal_description plate
_exptl_crystal_colour yellow
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.241
_exptl_crystal_F_000 13296
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.200
_exptl_crystal_size_mid 0.100
_exptl_crystal_size_min 0.050
_exptl_absorpt_coefficient_mu 1.001
_shelx_estimated_absorpt_T_min 0.825
_shelx_estimated_absorpt_T_max 0.952
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.715
_exptl_absorpt_correction_T_max 1.00
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)
;
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 100(2)
_diffrn_radiation_wavelength 1.54178
_diffrn_radiation_type CuK\a
_diffrn_source 'Rigaku MM007 rotating anode'
_diffrn_measurement_device_type 'partial chi'
_diffrn_measurement_method \w-scans
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number 14207
_diffrn_reflns_av_unetI/netI 0.0442
_diffrn_reflns_av_R_equivalents 0.0234
_diffrn_reflns_limit_h_min -21
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min -71
_diffrn_reflns_limit_l_max 66
_diffrn_reflns_theta_min 3.122
_diffrn_reflns_theta_max 50.430
_diffrn_reflns_theta_full 50.430
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_point_group_measured_fraction_full 0.820
_reflns_number_total 7297
_reflns_number_gt 5429
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.769
_reflns_Friedel_fraction_max 0.720
_reflns_Friedel_fraction_full 0.720
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'CrystalClear 2.1 b32, Rigaku 2014'
_computing_cell_refinement 'CrystalClear 2.1 b32, Rigaku 2014'
_computing_data_reduction 'CrystalClear 2.1 b32, Rigaku 2014'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics ?
_computing_publication_material 'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_special_details ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_abs_structure_details
;
Flack x determined using 1734 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack 0.119(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns 7297
_refine_ls_number_parameters 795
_refine_ls_number_restraints 292
_refine_ls_R_factor_all 0.1672
_refine_ls_R_factor_gt 0.1364
_refine_ls_wR_factor_ref 0.3932
_refine_ls_wR_factor_gt 0.3608
_refine_ls_goodness_of_fit_ref 1.620
_refine_ls_restrained_S_all 1.601
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.7547(5) 0.3037(4) 0.5484(2) 0.080(5) Uani 1 1 d G U . . .
C2A C 0.7506(6) 0.2835(6) 0.5668(2) 0.096(6) Uani 1 1 d G U . . .
H2A H 0.734130 0.309837 0.576089 0.115 Uiso 1 1 calc R U . . .
C3A C 0.7704(6) 0.2250(6) 0.5715(2) 0.102(7) Uani 1 1 d G U . . .
H3A H 0.767558 0.211221 0.584057 0.123 Uiso 1 1 calc R U . . .
C4A C 0.7945(6) 0.1865(5) 0.5578(2) 0.107(7) Uani 1 1 d G U . . .
H4A H 0.808029 0.146463 0.561080 0.128 Uiso 1 1 calc R U . . .
C5A C 0.7986(4) 0.2066(3) 0.5395(2) 0.082(5) Uani 1 1 d G U . . .
C9A C 0.7788(4) 0.2652(3) 0.5347(2) 0.072(5) Uani 1 1 d G U . . .
N2A N 0.7830(5) 0.2853(4) 0.5163(2) 0.073(4) Uani 1 1 d G U . . .
C8A C 0.8070(5) 0.2468(5) 0.5027(2) 0.073(5) Uani 1 1 d G U . . .
C7A C 0.8269(5) 0.1883(5) 0.5074(2) 0.087(6) Uani 1 1 d G U . . .
H7A H 0.843295 0.161969 0.498104 0.105 Uiso 1 1 calc R U . . .
C6A C 0.8227(5) 0.1681(4) 0.5258(2) 0.076(5) Uani 1 1 d G U . . .
C10A C 0.8099(10) 0.2710(11) 0.4844(4) 0.075(6) Uani 1 1 d . . . . .
C11A C 0.7961(7) 0.3683(9) 0.4661(3) 0.066(4) Uani 1 1 d . U . . .
C12A C 0.7964(10) 0.3450(12) 0.4475(4) 0.086(6) Uani 1 1 d . U . . .
H12A H 0.802882 0.302485 0.445231 0.103 Uiso 1 1 calc R U . . .
C13A C 0.7872(10) 0.3840(12) 0.4330(4) 0.088(5) Uani 1 1 d . U . . .
H13A H 0.789119 0.368876 0.420559 0.105 Uiso 1 1 calc R U . . .
C14A C 0.7755(10) 0.4437(12) 0.4360(4) 0.085(5) Uani 1 1 d . U . . .
H14A H 0.767160 0.469247 0.425511 0.102 Uiso 1 1 calc R U . . .
C15A C 0.7751(9) 0.4703(10) 0.4541(3) 0.071(4) Uani 1 1 d . U . . .
C16A C 0.7652(9) 0.5314(10) 0.4582(4) 0.075(5) Uani 1 1 d . U . . .
C17A C 0.7709(8) 0.5538(10) 0.4757(3) 0.068(4) Uani 1 1 d . U . . .
H17A H 0.762084 0.595703 0.478163 0.082 Uiso 1 1 calc R U . . .
C18A C 0.7901(8) 0.5142(9) 0.4905(3) 0.066(4) Uani 1 1 d . U . . .
C19A C 0.7898(8) 0.4307(9) 0.4693(3) 0.066(4) Uani 1 1 d . U . . .
C20A C 0.7998(7) 0.5372(11) 0.5094(4) 0.068(6) Uani 1 1 d . . . . .
C21A C 0.8236(6) 0.5034(6) 0.5420(2) 0.088(6) Uani 1 1 d G U . . .
C22A C 0.7989(6) 0.5537(6) 0.5513(3) 0.099(7) Uani 1 1 d G U . . .
H22A H 0.781771 0.586659 0.544312 0.118 Uiso 1 1 calc R U . . .
C23A C 0.7991(7) 0.5557(7) 0.5707(3) 0.140(8) Uani 1 1 d G U . . .
H23A H 0.782122 0.590093 0.576982 0.168 Uiso 1 1 calc R U . . .
C24A C 0.8240(8) 0.5074(8) 0.5808(2) 0.164(10) Uani 1 1 d G U . . .
H24A H 0.824192 0.508839 0.594083 0.196 Uiso 1 1 calc R U . . .
C25A C 0.8488(6) 0.4571(7) 0.5716(2) 0.140(9) Uani 1 1 d G U . . .
C29A C 0.8486(4) 0.4551(6) 0.5522(2) 0.098(7) Uani 1 1 d G U . . .
N6A N 0.8734(6) 0.4048(6) 0.5429(2) 0.107(6) Uani 1 1 d G U . . .
C28A C 0.8984(6) 0.3565(6) 0.5531(3) 0.132(8) Uani 1 1 d G U . . .
C27A C 0.8986(7) 0.3586(7) 0.5725(3) 0.169(10) Uani 1 1 d G U . . .
H27A H 0.915685 0.325578 0.579424 0.203 Uiso 1 1 calc R U . . .
C26A C 0.8738(8) 0.4089(8) 0.5817(2) 0.172(10) Uani 1 1 d G U . . .
C30A C 0.9264(14) 0.3090(14) 0.5441(6) 0.144(8) Uani 1 1 d . U . . .
C36A C 0.9781(17) 0.2820(12) 0.4472(5) 0.159(11) Uani 1 1 d D U . . .
C37A C 0.8785(13) 0.6374(16) 0.4195(5) 0.109(8) Uani 1 1 d . U . . .
C38A C 0.8796(8) 0.7335(10) 0.5305(3) 0.065(5) Uani 1 1 d . . . . .
N1A N 0.7284(8) 0.3653(9) 0.5442(4) 0.087(6) Uani 1 1 d . . . . .
N3A N 0.8013(7) 0.3316(8) 0.4831(3) 0.072(5) Uani 1 1 d . . . . .
N4A N 0.7971(6) 0.4514(7) 0.4872(3) 0.066(4) Uani 1 1 d . U . . .
N5A N 0.8178(7) 0.4932(7) 0.5224(3) 0.070(4) Uani 1 1 d . . . . .
N7A N 0.9333(10) 0.3194(9) 0.5246(5) 0.125(6) Uani 1 1 d . U . . .
N8A N 0.9531(6) 0.3028(5) 0.4938(4) 0.121(5) Uani 1 1 d G U . . .
C31A C 0.9560(8) 0.2777(8) 0.5116(3) 0.140(7) Uani 1 1 d G U . . .
C32A C 0.9782(9) 0.2185(9) 0.5141(4) 0.165(11) Uani 1 1 d G U . . .
H32A H 0.980184 0.201403 0.526337 0.198 Uiso 1 1 calc R U . . .
C33A C 0.9975(7) 0.1844(6) 0.4988(4) 0.171(12) Uani 1 1 d G U . . .
H33A H 1.012700 0.143926 0.500565 0.205 Uiso 1 1 calc R U . . .
C34A C 0.9946(7) 0.2095(8) 0.4810(4) 0.151(10) Uani 1 1 d G U . . .
H34A H 1.007837 0.186126 0.470545 0.181 Uiso 1 1 calc R U . . .
C35A C 0.9724(7) 0.2687(8) 0.4785(3) 0.137(7) Uani 1 1 d G U . . .
N9A N 0.9648(10) 0.3026(9) 0.4631(5) 0.131(6) Uani 1 1 d . U . . .
N10A N 0.9524(6) 0.3830(6) 0.4371(3) 0.119(6) Uani 1 1 d G U . . .
C1B C 0.9706(7) 0.3254(6) 0.4309(3) 0.141(9) Uani 1 1 d DG U . . .
C2B C 0.9742(9) 0.3133(7) 0.4119(3) 0.208(19) Uani 1 1 d G U . . .
H2B H 0.986716 0.273946 0.407634 0.250 Uiso 1 1 calc R U . . .
C3B C 0.9596(10) 0.3589(8) 0.3990(3) 0.191(15) Uani 1 1 d G U . . .
C4B C 0.9413(7) 0.4165(7) 0.4052(2) 0.187(17) Uani 1 1 d G U . . .
C8B C 0.9377(4) 0.4286(6) 0.4243(2) 0.108(7) Uani 1 1 d G U . . .
N11A N 0.9195(5) 0.4862(6) 0.4305(2) 0.104(6) Uani 1 1 d G U . . .
C7B C 0.9048(7) 0.5317(6) 0.4176(3) 0.110(7) Uani 1 1 d G U . . .
C6B C 0.9084(9) 0.5197(7) 0.3986(3) 0.149(11) Uani 1 1 d G U . . .
H6B H 0.898409 0.550790 0.389802 0.179 Uiso 1 1 calc R U . . .
C5B C 0.9267(10) 0.4620(8) 0.3924(2) 0.164(12) Uani 1 1 d G U . . .
H5B H 0.929136 0.453785 0.379374 0.197 Uiso 1 1 calc R U . . .
N12A N 0.8933(9) 0.5821(10) 0.4280(4) 0.097(6) Uani 1 1 d . U . . .
N13A N 0.8704(5) 0.6696(4) 0.4508(2) 0.087(5) Uani 1 1 d G U . . .
C9B C 0.8702(6) 0.6891(6) 0.4323(2) 0.107(8) Uani 1 1 d G U . . .
C10B C 0.8630(6) 0.7510(7) 0.4281(2) 0.099(7) Uani 1 1 d G U . . .
H10B H 0.862839 0.764287 0.415510 0.119 Uiso 1 1 calc R U . . .
C11B C 0.8561(6) 0.7934(5) 0.4425(2) 0.088(6) Uani 1 1 d G U . . .
C12B C 0.8564(4) 0.7739(4) 0.4610(2) 0.075(6) Uani 1 1 d G U . . .
C16B C 0.8636(3) 0.7120(4) 0.4651(2) 0.075(6) Uani 1 1 d G U . . .
N14A N 0.8638(4) 0.6925(4) 0.4836(2) 0.074(5) Uani 1 1 d G U . . .
C15B C 0.8570(5) 0.7349(5) 0.4980(2) 0.063(5) Uani 1 1 d G U . . .
C14B C 0.8498(5) 0.7968(5) 0.4938(2) 0.079(6) Uani 1 1 d G U . . .
H14B H 0.845109 0.825796 0.503627 0.094 Uiso 1 1 calc R U . . .
C13B C 0.8495(5) 0.8163(4) 0.4753(2) 0.086(6) Uani 1 1 d G U . . .
H13B H 0.844653 0.858608 0.472504 0.103 Uiso 1 1 calc R U . . .
N15A N 0.8595(6) 0.7054(7) 0.5142(3) 0.061(4) Uani 1 1 d . . . . .
N16A N 0.9244(7) 0.6329(8) 0.5372(3) 0.060(4) Uani 1 1 d . . . . .
N17A N 0.9479(7) 0.5896(7) 0.5480(3) 0.061(4) Uani 1 1 d . . . . .
N18A N 1.000000 0.500000 0.5687(4) 0.065(6) Uani 1 2 d S T P . .
O1A O 0.7054(16) 0.3922(11) 0.5573(4) 0.205(15) Uani 1 1 d . . . . .
O2A O 0.7310(8) 0.3853(7) 0.5290(3) 0.096(5) Uani 1 1 d . . . . .
O3A O 0.8194(9) 0.2360(8) 0.4711(3) 0.103(5) Uani 1 1 d . . . . .
O4A O 0.7922(6) 0.5929(7) 0.5128(3) 0.075(4) Uani 1 1 d . . . . .
O5A O 0.9452(10) 0.2632(9) 0.5519(4) 0.172(10) Uani 1 1 d . U . . .
O6A O 0.9999(11) 0.2340(12) 0.4401(5) 0.194(13) Uani 1 1 d D U . . .
O7A O 0.8695(11) 0.6484(10) 0.4024(3) 0.139(7) Uani 1 1 d . . . . .
O8A O 0.8824(7) 0.7858(6) 0.5336(3) 0.079(4) Uani 1 1 d . . . . .
C17B C 0.9024(9) 0.6857(9) 0.5438(4) 0.071(6) Uani 1 1 d . . . . .
C18B C 0.9055(11) 0.6984(11) 0.5639(3) 0.078(6) Uani 1 1 d . . . . .
H18B H 0.892385 0.736146 0.569230 0.094 Uiso 1 1 calc R U . . .
C19B C 0.9282(10) 0.6525(12) 0.5741(4) 0.091(7) Uani 1 1 d . . . . .
H19B H 0.929551 0.657310 0.587264 0.109 Uiso 1 1 calc R U . . .
C20B C 0.9498(8) 0.5986(9) 0.5666(3) 0.065(5) Uani 1 1 d . . . . .
C21B C 0.9756(9) 0.5476(10) 0.5777(4) 0.079(7) Uani 1 1 d . . . . .
C22B C 0.9743(13) 0.5479(11) 0.5972(3) 0.099(8) Uani 1 1 d . . . . .
H22B H 0.956076 0.580742 0.603886 0.119 Uiso 1 1 calc R U . . .
C23B C 1.000000 0.500000 0.6060(6) 0.111(13) Uani 1 2 d S T P . .
H23B H 1.000002 0.500000 0.619305 0.133 Uiso 1 2 calc R U P . .
CA1 Ca 1.000000 0.500000 0.49225(19) 0.0658(15) Uani 1 2 d S T P . .
O2W O 0.9365(5) 0.5874(6) 0.4996(2) 0.063(3) Uani 1 1 d . . . . .
O1W O 1.000000 0.500000 0.5255(3) 0.068(5) Uani 1 2 d S T P . .
O3W O 0.9243(6) 0.4236(6) 0.4916(3) 0.096(5) Uani 1 1 d . . . . .
O4W O 0.9311(13) 0.5339(14) 0.4663(4) 0.179(9) Uiso 1 1 d . . . . .
O1X O 0.8520(9) 0.7169(10) 0.6198(3) 0.126(6) Uiso 1 1 d . . . . .
O1_1 O 0.8393(8) 0.1099(7) 0.5311(3) 0.102(5) Uiso 1 1 d D . . . .
C1_1 C 0.8594(13) 0.0680(8) 0.5175(3) 0.116(8) Uiso 1 1 d D . . . .
C2_1 C 0.8694(12) 0.0085(9) 0.5276(3) 0.125(9) Uiso 1 1 d D . . . .
C3_1 C 0.9166(16) 0.014(2) 0.5430(5) 0.197(18) Uiso 1 1 d D . . . .
C4_1 C 0.8927(14) -0.0396(12) 0.5142(4) 0.129(10) Uiso 1 1 d D . . . .
O1_2 O 0.7519(7) 0.5651(6) 0.4428(3) 0.087(4) Uiso 1 1 d D . . . .
C1_2 C 0.7211(9) 0.6216(8) 0.4444(4) 0.110(8) Uiso 1 1 d D . . . .
C2_2 C 0.6560(10) 0.6110(13) 0.4383(4) 0.156(13) Uiso 1 1 d D . . . .
C3_2 C 0.6227(16) 0.5866(17) 0.4552(4) 0.154(12) Uiso 1 1 d D . . . .
C4_2 C 0.632(2) 0.6740(15) 0.4332(8) 0.23(2) Uiso 1 1 d D . . . .
O1_3 O 0.8779(15) 0.4117(13) 0.6007(4) 0.192(11) Uiso 1 1 d D . . . .
C1_3 C 0.895(3) 0.3587(17) 0.6106(4) 0.284(18) Uiso 1 1 d D . . . .
C2_3 C 0.910(2) 0.3593(16) 0.6312(4) 0.284(18) Uiso 1 1 d D . . . .
C3_3 C 0.900(4) 0.2910(16) 0.6335(12) 0.284(18) Uiso 1 1 d D . . . .
C4_3 C 0.860(2) 0.396(3) 0.6410(9) 0.284(18) Uiso 1 1 d D . . . .
O1_4 O 0.9829(17) 0.3555(15) 0.3799(6) 0.230(14) Uiso 1 1 d D . . . .
C1_4 C 1.014(2) 0.3015(16) 0.3746(5) 0.259(15) Uiso 1 1 d D . . . .
C2_4 C 1.0396(15) 0.324(2) 0.3564(4) 0.259(15) Uiso 1 1 d D . . . .
C3_4 C 1.0996(18) 0.358(3) 0.3546(10) 0.259(15) Uiso 1 1 d D . . . .
C4_4 C 0.9876(19) 0.331(3) 0.3426(6) 0.259(15) Uiso 1 1 d D . . . .
O1_5 O 0.8550(7) 0.8564(7) 0.4392(2) 0.094(4) Uiso 1 1 d D . . . .
C1_5 C 0.866(2) 0.8732(16) 0.4205(3) 0.214(11) Uiso 1 1 d D . . . .
C2_5 C 0.9006(16) 0.9328(17) 0.4218(4) 0.214(11) Uiso 1 1 d D . . . .
C3_5 C 0.9521(18) 0.934(3) 0.4359(6) 0.214(11) Uiso 1 1 d D . . . .
C4_5 C 0.920(2) 0.938(3) 0.4015(4) 0.214(11) Uiso 1 1 d D . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1A 0.064(13) 0.065(12) 0.113(12) 0.004(9) -0.008(11) -0.002(11)
C2A 0.108(19) 0.080(12) 0.099(11) -0.006(10) -0.011(13) -0.041(13)
C3A 0.107(19) 0.094(14) 0.106(14) 0.020(10) -0.009(12) -0.040(14)
C4A 0.12(2) 0.081(14) 0.115(13) 0.014(10) -0.024(14) -0.017(14)
C5A 0.071(14) 0.052(10) 0.123(11) 0.008(8) -0.011(11) -0.001(10)
C9A 0.050(12) 0.056(10) 0.110(11) 0.004(8) -0.014(10) -0.007(9)
N2A 0.054(10) 0.048(9) 0.119(10) -0.006(7) -0.001(8) -0.023(8)
C8A 0.060(13) 0.049(11) 0.111(13) 0.004(9) -0.008(10) -0.001(9)
C7A 0.071(14) 0.068(12) 0.123(12) 0.006(10) -0.014(12) 0.020(11)
C6A 0.081(15) 0.038(10) 0.109(11) 0.008(8) -0.022(10) -0.019(10)
C10A 0.071(15) 0.058(15) 0.096(17) -0.013(13) 0.022(11) -0.016(12)
C11A 0.029(9) 0.069(9) 0.099(11) 0.004(9) -0.010(9) -0.010(10)
C12A 0.076(14) 0.082(13) 0.100(13) -0.007(8) -0.018(12) -0.006(12)
C13A 0.062(13) 0.093(13) 0.108(13) 0.002(9) -0.002(11) -0.006(13)
C14A 0.059(13) 0.094(11) 0.102(11) 0.011(9) -0.002(10) -0.003(13)
C15A 0.048(11) 0.072(9) 0.091(10) 0.015(7) -0.016(9) -0.007(11)
C16A 0.058(12) 0.073(10) 0.093(11) 0.033(8) -0.007(10) -0.006(11)
C17A 0.038(10) 0.064(11) 0.104(12) 0.016(8) -0.003(9) -0.010(10)
C18A 0.041(10) 0.066(10) 0.090(12) 0.011(8) -0.013(9) -0.022(10)
C19A 0.041(11) 0.060(8) 0.097(10) 0.014(7) -0.006(9) -0.023(10)
C20A 0.015(9) 0.070(16) 0.119(19) 0.005(14) 0.008(9) -0.018(11)
C21A 0.060(13) 0.100(16) 0.105(16) 0.036(11) -0.013(11) -0.018(12)
C22A 0.067(14) 0.139(19) 0.090(12) 0.020(12) 0.003(11) -0.017(13)
C23A 0.11(2) 0.21(2) 0.104(13) 0.015(14) 0.033(15) -0.034(17)
C24A 0.15(3) 0.24(3) 0.097(18) 0.058(15) 0.008(16) -0.06(2)
C25A 0.082(17) 0.18(2) 0.15(2) 0.076(14) -0.024(14) -0.068(15)
C29A 0.058(14) 0.118(19) 0.116(17) 0.043(15) 0.007(12) 0.010(13)
N6A 0.054(11) 0.123(14) 0.145(16) 0.065(12) -0.027(10) -0.035(10)
C28A 0.064(16) 0.15(2) 0.184(15) 0.075(14) -0.035(15) -0.025(14)
C27A 0.13(2) 0.20(2) 0.178(14) 0.123(15) -0.049(19) -0.043(18)
C26A 0.14(2) 0.26(3) 0.113(18) 0.105(14) -0.020(16) -0.04(2)
C30A 0.09(2) 0.086(16) 0.251(16) 0.080(15) -0.072(19) -0.035(13)
C36A 0.12(3) 0.061(18) 0.294(19) -0.032(19) -0.08(3) 0.014(17)
C37A 0.110(19) 0.13(2) 0.084(19) -0.038(16) 0.021(13) -0.020(18)
C38A 0.038(11) 0.057(15) 0.100(16) -0.028(12) 0.009(10) 0.018(11)
N1A 0.054(11) 0.070(13) 0.14(2) -0.010(14) 0.012(11) -0.031(10)
N3A 0.043(9) 0.074(13) 0.100(12) 0.028(9) -0.018(8) -0.023(9)
N4A 0.031(8) 0.071(8) 0.097(9) 0.018(7) -0.009(7) -0.027(8)
N5A 0.058(10) 0.073(11) 0.078(11) 0.033(9) -0.011(8) -0.022(8)
N7A 0.064(14) 0.070(12) 0.240(14) 0.057(11) -0.061(14) -0.033(10)
N8A 0.030(9) 0.047(10) 0.285(15) 0.011(10) -0.015(14) -0.004(9)
C31A 0.052(16) 0.069(14) 0.299(17) 0.043(14) -0.042(19) -0.022(13)
C32A 0.07(2) 0.083(16) 0.34(3) 0.057(17) -0.05(2) -0.005(15)
C33A 0.044(16) 0.09(2) 0.38(4) 0.016(15) -0.07(2) -0.003(14)
C34A 0.039(14) 0.054(12) 0.36(3) -0.015(14) -0.04(2) 0.008(12)
C35A 0.049(16) 0.051(13) 0.311(18) -0.018(12) -0.03(2) 0.002(13)
N9A 0.051(12) 0.048(12) 0.294(17) -0.019(11) -0.025(17) -0.008(11)
N10A 0.065(13) 0.119(14) 0.172(17) -0.059(10) 0.003(13) 0.001(12)
C1B 0.060(16) 0.123(17) 0.24(3) -0.093(17) -0.018(19) -0.006(16)
C2B 0.22(4) 0.15(2) 0.26(3) -0.14(2) -0.05(4) 0.02(3)
C3B 0.22(5) 0.16(2) 0.20(2) -0.107(18) 0.07(3) -0.02(3)
C4B 0.21(4) 0.20(3) 0.149(16) -0.103(15) -0.06(3) 0.06(3)
C8B 0.044(13) 0.143(16) 0.138(15) -0.068(11) -0.006(13) -0.008(14)
N11A 0.075(13) 0.124(14) 0.114(14) -0.047(9) 0.024(11) -0.013(12)
C7B 0.079(16) 0.148(18) 0.104(14) -0.034(11) 0.025(13) -0.026(15)
C6B 0.17(3) 0.17(2) 0.103(13) -0.055(14) 0.005(18) -0.02(2)
C5B 0.16(3) 0.21(3) 0.129(18) -0.082(14) -0.03(2) 0.02(3)
N12A 0.089(14) 0.077(13) 0.124(15) -0.012(12) 0.011(11) -0.016(11)
N13A 0.061(11) 0.091(13) 0.111(14) -0.007(11) 0.008(9) 0.010(10)
C9B 0.099(17) 0.14(2) 0.087(17) 0.039(15) 0.019(12) -0.005(16)
C10B 0.099(17) 0.116(19) 0.083(16) 0.019(14) 0.031(12) 0.010(15)
C11B 0.075(14) 0.079(15) 0.110(18) 0.024(13) 0.013(12) -0.003(12)
C12B 0.034(10) 0.104(16) 0.088(14) 0.009(12) 0.006(9) 0.007(11)
C16B 0.039(11) 0.047(12) 0.139(18) 0.019(12) 0.002(10) 0.004(10)
N14A 0.030(8) 0.070(11) 0.120(13) 0.032(10) 0.008(8) 0.016(8)
C15B 0.033(10) 0.059(12) 0.096(15) -0.031(11) 0.014(9) 0.016(10)
C14B 0.050(12) 0.055(13) 0.130(18) 0.001(11) 0.009(11) -0.003(10)
C13B 0.043(12) 0.091(16) 0.123(18) 0.028(14) -0.004(11) -0.011(11)
N15A 0.038(9) 0.069(11) 0.076(12) 0.011(9) 0.007(7) 0.005(8)
N16A 0.057(10) 0.064(11) 0.060(9) 0.009(8) 0.009(7) 0.016(9)
N17A 0.073(11) 0.048(9) 0.063(12) 0.000(8) 0.018(8) 0.013(8)
N18A 0.036(12) 0.083(19) 0.075(14) 0.000 0.000 -0.010(13)
O1A 0.38(4) 0.128(18) 0.104(16) -0.006(12) 0.07(2) 0.12(2)
O2A 0.096(12) 0.064(10) 0.128(15) 0.022(9) 0.017(10) -0.003(8)
O3A 0.130(15) 0.077(11) 0.103(12) 0.008(9) 0.000(10) 0.004(10)
O4A 0.065(9) 0.063(10) 0.097(10) 0.009(7) 0.024(7) 0.000(8)
O5A 0.129(16) 0.092(14) 0.29(3) 0.110(16) -0.060(17) -0.005(12)
O6A 0.118(18) 0.125(18) 0.34(4) -0.09(2) -0.040(18) 0.025(15)
O7A 0.17(2) 0.171(19) 0.071(13) 0.021(10) 0.021(11) 0.022(15)
O8A 0.087(11) 0.049(9) 0.101(10) -0.016(7) -0.004(7) 0.011(8)
C17B 0.065(14) 0.051(13) 0.098(18) 0.009(11) 0.019(11) 0.026(11)
C18B 0.089(17) 0.068(15) 0.078(16) -0.021(11) 0.002(11) 0.012(13)
C19B 0.079(16) 0.089(18) 0.105(18) -0.020(15) 0.010(12) 0.033(14)
C20B 0.044(11) 0.071(15) 0.079(16) -0.012(11) -0.004(9) 0.001(11)
C21B 0.055(13) 0.068(15) 0.11(2) -0.020(14) -0.012(12) 0.004(12)
C22B 0.17(3) 0.097(18) 0.034(14) 0.003(11) 0.012(12) 0.044(17)
C23B 0.16(4) 0.10(3) 0.08(2) 0.000 0.000 0.00(3)
CA1 0.052(3) 0.045(3) 0.100(4) 0.000 0.000 -0.006(3)
O2W 0.041(7) 0.058(8) 0.091(9) 0.006(6) 0.001(5) 0.002(6)
O1W 0.057(11) 0.059(11) 0.087(13) 0.000 0.000 0.008(9)
O3W 0.045(8) 0.066(9) 0.176(15) 0.000(9) -0.016(8) -0.004(7)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.3900 . ?
C1A C9A 1.3900 . ?
C1A N1A 1.49(2) . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C9A 1.3900 . ?
C5A C6A 1.3900 . ?
C9A N2A 1.3900 . ?
N2A C8A 1.3900 . ?
C8A C7A 1.3900 . ?
C8A C10A 1.41(3) . ?
C7A C6A 1.3900 . ?
C7A H7A 0.9500 . ?
C6A O1_1 1.372(18) . ?
C10A O3A 1.24(3) . ?
C10A N3A 1.34(3) . ?
C11A C19A 1.39(3) . ?
C11A C12A 1.43(3) . ?
C11A N3A 1.46(3) . ?
C12A C13A 1.36(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.34(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.42(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.38(3) . ?
C15A C19A 1.43(3) . ?
C16A C17A 1.35(3) . ?
C16A O1_2 1.35(2) . ?
C17A C18A 1.43(3) . ?
C17A H17A 0.9500 . ?
C18A N4A 1.40(2) . ?
C18A C20A 1.46(3) . ?
C19A N4A 1.36(3) . ?
C20A O4A 1.25(2) . ?
C20A N5A 1.39(3) . ?
C21A C22A 1.3900 . ?
C21A C29A 1.3900 . ?
C21A N5A 1.43(2) . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A C29A 1.3900 . ?
C25A C26A 1.3900 . ?
C29A N6A 1.3900 . ?
N6A C28A 1.3900 . ?
C28A C30A 1.37(5) . ?
C28A C27A 1.3900 . ?
C27A C26A 1.3900 . ?
C27A H27A 0.9500 . ?
C26A O1_3 1.36(3) . ?
C30A O5A 1.22(3) . ?
C30A N7A 1.42(5) . ?
C36A O6A 1.26(2) . ?
C36A N9A 1.26(4) . ?
C36A C1B 1.51(3) . ?
C37A O7A 1.26(3) . ?
C37A N12A 1.39(4) . ?
C37A C9B 1.46(3) . ?
C38A O8A 1.16(2) . ?
C38A N15A 1.39(3) . ?
C38A C17B 1.50(3) . ?
N1A O2A 1.17(2) . ?
N1A O1A 1.21(3) . ?
N7A C31A 1.39(3) . ?
N8A C31A 1.3900 . ?
N8A C35A 1.3900 . ?
C31A C32A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A N9A 1.33(3) . ?
N10A C1B 1.3900 . ?
N10A C8B 1.3900 . ?
C1B C2B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B O1_4 1.46(4) . ?
C4B C8B 1.3900 . ?
C4B C5B 1.3900 . ?
C8B N11A 1.3900 . ?
N11A C7B 1.3900 . ?
C7B N12A 1.35(2) . ?
C7B C6B 1.3900 . ?
C6B C5B 1.3900 . ?
C6B H6B 0.9500 . ?
C5B H5B 0.9500 . ?
N13A C9B 1.3900 . ?
N13A C16B 1.3900 . ?
C9B C10B 1.3900 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.3900 . ?
C11B O1_5 1.393(18) . ?
C12B C16B 1.3900 . ?
C12B C13B 1.3900 . ?
C16B N14A 1.3900 . ?
N14A C15B 1.3900 . ?
C15B N15A 1.332(18) . ?
C15B C14B 1.3900 . ?
C14B C13B 1.3900 . ?
C14B H14B 0.9500 . ?
C13B H13B 0.9500 . ?
N16A N17A 1.33(2) . ?
N16A C17B 1.33(2) . ?
N17A C20B 1.34(2) . ?
N18A C21B 1.33(3) 10_654 ?
N18A C21B 1.33(3) . ?
C17B C18B 1.47(3) . ?
C18B C19B 1.33(3) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.38(3) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.48(3) . ?
C21B C22B 1.39(3) . ?
C22B C23B 1.34(3) . ?
C22B H22B 0.9500 . ?
C23B C22B 1.34(3) 10_654 ?
C23B H23B 0.9500 . ?
CA1 O3W 2.344(13) 10_654 ?
CA1 O3W 2.344(13) . ?
CA1 O1W 2.378(19) . ?
CA1 O2W 2.413(12) 10_654 ?
CA1 O2W 2.413(12) . ?
CA1 O4W 2.50(3) 10_654 ?
CA1 O4W 2.50(3) . ?
O1_1 C1_1 1.4070(15) . ?
C1_1 C2_1 1.5031(15) . ?
C2_1 C3_1 1.5099(15) . ?
C2_1 C4_1 1.5100(15) . ?
O1_2 C1_2 1.4072(15) . ?
C1_2 C2_2 1.5031(15) . ?
C2_2 C3_2 1.5099(15) . ?
C2_2 C4_2 1.5100(15) . ?
O1_3 C1_3 1.4070(15) . ?
C1_3 C2_3 1.5030(15) . ?
C2_3 C4_3 1.5101(15) . ?
C2_3 C3_3 1.5101(16) . ?
O1_4 C1_4 1.4071(15) . ?
C1_4 C2_4 1.5031(15) . ?
C2_4 C4_4 1.5100(15) . ?
C2_4 C3_4 1.5101(16) . ?
O1_5 C1_5 1.4071(15) . ?
C1_5 C2_5 1.5030(15) . ?
C2_5 C3_5 1.5101(16) . ?
C2_5 C4_5 1.5102(15) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A C1A C9A 120.0 . . ?
C2A C1A N1A 116.6(12) . . ?
C9A C1A N1A 123.2(12) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C9A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C9A C5A C6A 120.0 . . ?
N2A C9A C5A 120.0 . . ?
N2A C9A C1A 120.0 . . ?
C5A C9A C1A 120.0 . . ?
C8A N2A C9A 120.0 . . ?
N2A C8A C7A 120.0 . . ?
N2A C8A C10A 116.3(11) . . ?
C7A C8A C10A 123.7(11) . . ?
C8A C7A C6A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
O1_1 C6A C7A 122.3(9) . . ?
O1_1 C6A C5A 117.7(9) . . ?
C7A C6A C5A 120.0 . . ?
O3A C10A N3A 125(2) . . ?
O3A C10A C8A 119(2) . . ?
N3A C10A C8A 115.3(18) . . ?
C19A C11A C12A 120.2(19) . . ?
C19A C11A N3A 114.1(18) . . ?
C12A C11A N3A 126(2) . . ?
C13A C12A C11A 119(2) . . ?
C13A C12A H12A 120.3 . . ?
C11A C12A H12A 120.3 . . ?
C14A C13A C12A 121(2) . . ?
C14A C13A H13A 119.5 . . ?
C12A C13A H13A 119.5 . . ?
C13A C14A C15A 123(2) . . ?
C13A C14A H14A 118.6 . . ?
C15A C14A H14A 118.6 . . ?
C16A C15A C14A 126.1(19) . . ?
C16A C15A C19A 117.1(19) . . ?
C14A C15A C19A 117(2) . . ?
C17A C16A O1_2 125(2) . . ?
C17A C16A C15A 122.2(18) . . ?
O1_2 C16A C15A 112(2) . . ?
C16A C17A C18A 120(2) . . ?
C16A C17A H17A 120.1 . . ?
C18A C17A H17A 120.1 . . ?
N4A C18A C17A 120.0(19) . . ?
N4A C18A C20A 118.5(17) . . ?
C17A C18A C20A 122(2) . . ?
N4A C19A C11A 117.9(17) . . ?
N4A C19A C15A 122.8(18) . . ?
C11A C19A C15A 119.3(19) . . ?
O4A C20A N5A 125(2) . . ?
O4A C20A C18A 119.7(19) . . ?
N5A C20A C18A 115(2) . . ?
C22A C21A C29A 120.0 . . ?
C22A C21A N5A 123.8(9) . . ?
C29A C21A N5A 115.6(9) . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C29A C25A C24A 120.0 . . ?
C29A C25A C26A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C25A C29A N6A 120.0 . . ?
C25A C29A C21A 120.0 . . ?
N6A C29A C21A 120.0 . . ?
C28A N6A C29A 120.0 . . ?
C30A C28A N6A 120.1(17) . . ?
C30A C28A C27A 119.7(17) . . ?
N6A C28A C27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
O1_3 C26A C27A 119.0(16) . . ?
O1_3 C26A C25A 120.9(16) . . ?
C27A C26A C25A 120.0 . . ?
O5A C30A C28A 124(4) . . ?
O5A C30A N7A 123(4) . . ?
C28A C30A N7A 113(2) . . ?
O6A C36A N9A 138(3) . . ?
O6A C36A C1B 105(3) . . ?
N9A C36A C1B 117(2) . . ?
O7A C37A N12A 129(2) . . ?
O7A C37A C9B 116(3) . . ?
N12A C37A C9B 115(2) . . ?
O8A C38A N15A 128(2) . . ?
O8A C38A C17B 123(2) . . ?
N15A C38A C17B 109.4(18) . . ?
O2A N1A O1A 124(2) . . ?
O2A N1A C1A 120.1(19) . . ?
O1A N1A C1A 116(2) . . ?
C10A N3A C11A 127.7(19) . . ?
C19A N4A C18A 118.0(16) . . ?
C20A N5A C21A 125.2(17) . . ?
C31A N7A C30A 126(2) . . ?
C31A N8A C35A 120.0 . . ?
N7A C31A N8A 109.9(17) . . ?
N7A C31A C32A 130.1(17) . . ?
N8A C31A C32A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
N9A C35A C34A 131.7(18) . . ?
N9A C35A N8A 108.3(18) . . ?
C34A C35A N8A 120.0 . . ?
C36A N9A C35A 121(2) . . ?
C1B N10A C8B 120.0 . . ?
C2B C1B N10A 120.0 . . ?
C2B C1B C36A 129.2(14) . . ?
N10A C1B C36A 110.6(14) . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B O1_4 116.3(16) . . ?
C2B C3B O1_4 120.2(16) . . ?
C8B C4B C3B 120.0 . . ?
C8B C4B C5B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C4B C8B N11A 120.0 . . ?
C4B C8B N10A 120.0 . . ?
N11A C8B N10A 120.0 . . ?
C8B N11A C7B 120.0 . . ?
N12A C7B C6B 134.9(14) . . ?
N12A C7B N11A 104.9(14) . . ?
C6B C7B N11A 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C7B N12A C37A 120(2) . . ?
C9B N13A C16B 120.0 . . ?
N13A C9B C10B 120.0 . . ?
N13A C9B C37A 111.2(16) . . ?
C10B C9B C37A 128.8(16) . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B O1_5 117.6(9) . . ?
C10B C11B O1_5 122.1(9) . . ?
C11B C12B C16B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C16B C12B C13B 120.0 . . ?
C12B C16B N14A 120.0 . . ?
C12B C16B N13A 120.0 . . ?
N14A C16B N13A 120.0 . . ?
C15B N14A C16B 120.0 . . ?
N15A C15B N14A 108.8(9) . . ?
N15A C15B C14B 131.2(9) . . ?
N14A C15B C14B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C15B N15A C38A 122.3(16) . . ?
N17A N16A C17B 123.0(16) . . ?
N16A N17A C20B 119.1(15) . . ?
C21B N18A C21B 122(3) 10_654 . ?
N16A C17B C18B 119.7(18) . . ?
N16A C17B C38A 119.5(19) . . ?
C18B C17B C38A 120.6(18) . . ?
C19B C18B C17B 114.2(19) . . ?
C19B C18B H18B 122.9 . . ?
C17B C18B H18B 122.9 . . ?
C18B C19B C20B 124(2) . . ?
C18B C19B H19B 118.1 . . ?
C20B C19B H19B 118.1 . . ?
N17A C20B C19B 120.0(19) . . ?
N17A C20B C21B 115.7(18) . . ?
C19B C20B C21B 124(2) . . ?
N18A C21B C22B 120(2) . . ?
N18A C21B C20B 119(2) . . ?
C22B C21B C20B 122(2) . . ?
C23B C22B C21B 117(2) . . ?
C23B C22B H22B 121.3 . . ?
C21B C22B H22B 121.3 . . ?
C22B C23B C22B 124(4) . 10_654 ?
C22B C23B H23B 118.2 . . ?
C22B C23B H23B 118.2 10_654 . ?
O3W CA1 O3W 177.7(11) 10_654 . ?
O3W CA1 O1W 91.1(5) 10_654 . ?
O3W CA1 O1W 91.1(5) . . ?
O3W CA1 O2W 99.3(5) 10_654 10_654 ?
O3W CA1 O2W 81.2(4) . 10_654 ?
O1W CA1 O2W 77.4(3) . 10_654 ?
O3W CA1 O2W 81.2(4) 10_654 . ?
O3W CA1 O2W 99.3(5) . . ?
O1W CA1 O2W 77.4(3) . . ?
O2W CA1 O2W 154.7(6) 10_654 . ?
O3W CA1 O4W 76.8(8) 10_654 10_654 ?
O3W CA1 O4W 101.4(8) . 10_654 ?
O1W CA1 O4W 138.0(7) . 10_654 ?
O2W CA1 O4W 65.5(7) 10_654 10_654 ?
O2W CA1 O4W 137.7(8) . 10_654 ?
O3W CA1 O4W 101.4(8) 10_654 . ?
O3W CA1 O4W 76.8(8) . . ?
O1W CA1 O4W 138.0(7) . . ?
O2W CA1 O4W 137.7(8) 10_654 . ?
O2W CA1 O4W 65.5(7) . . ?
O4W CA1 O4W 84.0(14) 10_654 . ?
C6A O1_1 C1_1 119.6(15) . . ?
O1_1 C1_1 C2_1 105.7(16) . . ?
C1_1 C2_1 C3_1 112(3) . . ?
C1_1 C2_1 C4_1 109.8(19) . . ?
C3_1 C2_1 C4_1 107(3) . . ?
C16A O1_2 C1_2 120.7(18) . . ?
O1_2 C1_2 C2_2 107.0(18) . . ?
C1_2 C2_2 C3_2 106(2) . . ?
C1_2 C2_2 C4_2 105(3) . . ?
C3_2 C2_2 C4_2 110(3) . . ?
C26A O1_3 C1_3 119(3) . . ?
O1_3 C1_3 C2_3 123(3) . . ?
C1_3 C2_3 C4_3 108(4) . . ?
C1_3 C2_3 C3_3 94(4) . . ?
C4_3 C2_3 C3_3 112(5) . . ?
C1_4 O1_4 C3B 117(3) . . ?
O1_4 C1_4 C2_4 98(3) . . ?
C1_4 C2_4 C4_4 109(4) . . ?
C1_4 C2_4 C3_4 124(4) . . ?
C4_4 C2_4 C3_4 123(4) . . ?
C11B O1_5 C1_5 114.5(19) . . ?
O1_5 C1_5 C2_5 105(2) . . ?
C1_5 C2_5 C3_5 115(4) . . ?
C1_5 C2_5 C4_5 98(3) . . ?
C3_5 C2_5 C4_5 116(3) . . ?
_refine_diff_density_max 0.805
_refine_diff_density_min -0.480
_refine_diff_density_rms 0.113
_shelx_res_file
;
TITL tetraI_a.res in I4(1)cd
tetraI_a.res created by SHELXL-2016/4 at 11:01:39 on 08-Jul-2017
REM Old TITL tetraI in I4(1)cd
REM SHELXT solution in I4(1)cd
REM R1 0.238, Rweak 0.020, Alpha 0.012, Orientation as input
REM Flack x = 0.169 ( 0.010 ) from Parsons' quotients
REM Formula found by SHELXT: C139 N26 O40 Ca
CELL 1.54178 21.7945 21.7945 71.5883 90 90 90
ZERR 8 0.0019 0.0019 0.0093 0 0 0
LATT -2
SYMM 0.5-X,0.5-Y,0.5+Z
SYMM -Y,0.5+X,0.25+Z
SYMM 0.5+Y,-X,0.75+Z
SYMM +X,-Y,0.5+Z
SYMM 0.5-X,0.5+Y,+Z
SYMM -Y,0.5-X,0.75+Z
SYMM 0.5+Y,+X,0.25+Z
SFAC C H N O Ca
UNIT 1288 1208 280 280 8
DFIX_IBU 1.503 0.001 C1 C2
DFIX_IBU 1.51 0.001 C2 C3 C2 C4
DFIX_IBU 1.407 0.001 O1 C1
DFIX 1.25 O6A C36A
DFIX 1.5 C36A C1B
DELU C6B C5B C4B C8B N11A C7B N10A C1B C2B C3B
DELU C30A N7A O5A N8A C35A C34A C33A C32A C31A N9A C36A O6A
DELU C18A N4A C19A C15A C16A C17A C14A C13A C12A C11A
DELU C8A C7A C6A C5A C9A N2A C1A C2A C3A C4A
DELU C30A C28A C27A C26A C25A C24A C23A C22A C21A N6A
SIMU 0.04 0.08 1.7 C27A C28A N6A C29A C25A C26A C24A C23A C22A C21A
SIMU 0.04 0.08 1.7 C13B C12B C16B N14A C15B C14B C11B C9B N13A C10B
SIMU 0.04 0.08 1.7 C7B N12A C9B C37A
EADP_5 C1 C2 C4 C3
EADP_4 C1 C2 C4 C3
EADP_3 C4 C1 C2 C3
L.S. 4
PLAN 20
SIZE 0.2 0.1 0.05
TEMP -173
ACTA
BOND
BOND $H
LIST 6
FMAP 2
SHEL 90 1
REM
REM
REM
WGHT 0.200000
FVAR 0.03835
AFIX 116
C1A 1 0.754743 0.303658 0.548379 11.00000 0.06385 0.06495 =
0.11257 0.00383 -0.00756 -0.00216
C2A 1 0.750560 0.283546 0.566761 11.00000 0.10804 0.08048 =
0.09888 -0.00599 -0.01100 -0.04113
AFIX 43
H2A 2 0.734130 0.309837 0.576089 11.00000 -1.20000
AFIX 115
C3A 1 0.770417 0.224967 0.571494 11.00000 0.10697 0.09383 =
0.10613 0.02013 -0.00939 -0.03984
AFIX 43
H3A 2 0.767558 0.211221 0.584057 11.00000 -1.20000
AFIX 115
C4A 1 0.794458 0.186499 0.557845 11.00000 0.12484 0.08097 =
0.11486 0.01424 -0.02429 -0.01744
AFIX 43
H4A 2 0.808029 0.146463 0.561080 11.00000 -1.20000
AFIX 115
C5A 1 0.798641 0.206611 0.539464 11.00000 0.07053 0.05195 =
0.12303 0.00834 -0.01114 -0.00055
C9A 1 0.778785 0.265190 0.534730 11.00000 0.04988 0.05645 =
0.11042 0.00377 -0.01404 -0.00693
N2A 3 0.782967 0.285304 0.516349 11.00000 0.05377 0.04780 =
0.11852 -0.00628 -0.00123 -0.02313
C8A 1 0.807007 0.246838 0.502700 11.00000 0.05963 0.04906 =
0.11083 0.00351 -0.00765 -0.00104
C7A 1 0.826865 0.188258 0.507433 11.00000 0.07093 0.06805 =
0.12279 0.00630 -0.01418 0.01956
AFIX 43
H7A 2 0.843295 0.161969 0.498104 11.00000 -1.20000
AFIX 115
C6A 1 0.822682 0.168145 0.525814 11.00000 0.08101 0.03840 =
0.10884 0.00768 -0.02193 -0.01872
AFIX 0
C10A 1 0.809881 0.270990 0.484399 11.00000 0.07104 0.05831 =
0.09552 -0.01253 0.02151 -0.01649
C11A 1 0.796109 0.368262 0.466148 11.00000 0.02892 0.06896 =
0.09942 0.00384 -0.00960 -0.01029
C12A 1 0.796363 0.344952 0.447471 11.00000 0.07554 0.08168 =
0.09992 -0.00695 -0.01762 -0.00589
AFIX 43
H12A 2 0.802882 0.302485 0.445231 11.00000 -1.20000
AFIX 0
C13A 1 0.787220 0.383985 0.432993 11.00000 0.06238 0.09276 =
0.10799 0.00214 -0.00182 -0.00576
AFIX 43
H13A 2 0.789119 0.368876 0.420559 11.00000 -1.20000
AFIX 0
C14A 1 0.775510 0.443724 0.435964 11.00000 0.05892 0.09428 =
0.10189 0.01112 -0.00205 -0.00311
AFIX 43
H14A 2 0.767160 0.469247 0.425511 11.00000 -1.20000
AFIX 0
C15A 1 0.775095 0.470338 0.454099 11.00000 0.04821 0.07230 =
0.09111 0.01483 -0.01642 -0.00687
C16A 1 0.765161 0.531423 0.458225 11.00000 0.05752 0.07314 =
0.09290 0.03294 -0.00661 -0.00642
C17A 1 0.770857 0.553784 0.475692 11.00000 0.03754 0.06384 =
0.10393 0.01637 -0.00262 -0.01022
AFIX 43
H17A 2 0.762084 0.595703 0.478163 11.00000 -1.20000
AFIX 0
C18A 1 0.790119 0.514244 0.490461 11.00000 0.04112 0.06569 =
0.08978 0.01115 -0.01328 -0.02197
C19A 1 0.789810 0.430688 0.469343 11.00000 0.04114 0.05982 =
0.09709 0.01386 -0.00600 -0.02259
C20A 1 0.799818 0.537239 0.509374 11.00000 0.01455 0.07023 =
0.11947 0.00484 0.00762 -0.01810
AFIX 116
C21A 1 0.823633 0.503366 0.542007 11.00000 0.06005 0.10033 =
0.10475 0.03632 -0.01349 -0.01788
C22A 1 0.798851 0.553672 0.551255 11.00000 0.06675 0.13857 =
0.09049 0.01999 0.00281 -0.01673
AFIX 43
H22A 2 0.781771 0.586659 0.544312 11.00000 -1.20000
AFIX 115
C23A 1 0.799059 0.555711 0.570661 11.00000 0.10805 0.20750 =
0.10354 0.01517 0.03313 -0.03412
AFIX 43
H23A 2 0.782122 0.590093 0.576982 11.00000 -1.20000
AFIX 115
C24A 1 0.824050 0.507445 0.580820 11.00000 0.15411 0.24023 =
0.09683 0.05805 0.00846 -0.06008
AFIX 43
H24A 2 0.824192 0.508839 0.594083 11.00000 -1.20000
AFIX 115
C25A 1 0.848832 0.457139 0.571572 11.00000 0.08186 0.18385 =
0.15310 0.07600 -0.02424 -0.06815
C29A 1 0.848624 0.455099 0.552166 11.00000 0.05832 0.11774 =
0.11647 0.04332 0.00653 0.01034
N6A 3 0.873405 0.404794 0.542917 11.00000 0.05361 0.12330 =
0.14462 0.06454 -0.02741 -0.03511
C28A 1 0.898395 0.356528 0.553075 11.00000 0.06393 0.14928 =
0.18359 0.07458 -0.03502 -0.02497
C27A 1 0.898605 0.358566 0.572482 11.00000 0.12716 0.20184 =
0.17796 0.12272 -0.04899 -0.04257
AFIX 43
H27A 2 0.915685 0.325578 0.579424 11.00000 -1.20000
AFIX 115
C26A 1 0.873823 0.408871 0.581730 11.00000 0.13976 0.26442 =
0.11320 0.10453 -0.02022 -0.03978
AFIX 0
C30A 1 0.926444 0.308994 0.544052 11.00000 0.09393 0.08633 =
0.25056 0.07991 -0.07249 -0.03505
C36A 1 0.978114 0.282025 0.447162 11.00000 0.12158 0.06129 =
0.29357 -0.03191 -0.07548 0.01441
C37A 1 0.878479 0.637386 0.419458 11.00000 0.10966 0.13372 =
0.08387 -0.03770 0.02128 -0.01959
C38A 1 0.879637 0.733515 0.530485 11.00000 0.03833 0.05666 =
0.10040 -0.02808 0.00927 0.01807
N1A 3 0.728427 0.365320 0.544211 11.00000 0.05380 0.06959 =
0.13757 -0.00985 0.01192 -0.03071
N3A 3 0.801321 0.331593 0.483078 11.00000 0.04326 0.07354 =
0.09956 0.02805 -0.01780 -0.02344
N4A 3 0.797058 0.451421 0.487189 11.00000 0.03060 0.07142 =
0.09742 0.01751 -0.00915 -0.02676
N5A 3 0.817803 0.493248 0.522395 11.00000 0.05797 0.07299 =
0.07827 0.03257 -0.01115 -0.02247
N7A 3 0.933333 0.319362 0.524573 11.00000 0.06412 0.07018 =
0.24046 0.05686 -0.06120 -0.03290
AFIX 66
N8A 3 0.953116 0.302815 0.493795 11.00000 0.02952 0.04746 =
0.28462 0.01141 -0.01495 -0.00362
C31A 1 0.956005 0.277746 0.511627 11.00000 0.05227 0.06907 =
0.29898 0.04293 -0.04243 -0.02193
C32A 1 0.978209 0.218536 0.514150 11.00000 0.07094 0.08306 =
0.34106 0.05739 -0.05356 -0.00515
AFIX 43
H32A 2 0.980184 0.201403 0.526337 11.00000 -1.20000
AFIX 65
C33A 1 0.997525 0.184394 0.498840 11.00000 0.04447 0.08868 =
0.37996 0.01616 -0.07058 -0.00279
AFIX 43
H33A 2 1.012700 0.143926 0.500565 11.00000 -1.20000
AFIX 65
C34A 1 0.994636 0.209461 0.481008 11.00000 0.03917 0.05449 =
0.35941 -0.01464 -0.03912 0.00754
AFIX 43
H34A 2 1.007837 0.186126 0.470545 11.00000 -1.20000
AFIX 65
C35A 1 0.972431 0.268671 0.478485 11.00000 0.04880 0.05149 =
0.31088 -0.01790 -0.03015 0.00199
AFIX 0
N9A 3 0.964813 0.302622 0.463139 11.00000 0.05088 0.04778 =
0.29402 -0.01890 -0.02494 -0.00811
AFIX 116
N10A 3 0.952392 0.383034 0.437095 11.00000 0.06487 0.11897 =
0.17201 -0.05878 0.00265 0.00096
C1B 1 0.970644 0.325410 0.430901 11.00000 0.06020 0.12299 =
0.24093 -0.09319 -0.01789 -0.00626
C2B 1 0.974242 0.313329 0.411868 11.00000 0.21690 0.15179 =
0.25517 -0.14446 -0.04507 0.02135
AFIX 43
H2B 2 0.986716 0.273946 0.407634 11.00000 -1.20000
AFIX 115
C3B 1 0.959586 0.358872 0.399028 11.00000 0.21559 0.15619 =
0.20073 -0.10668 0.07428 -0.02443
C4B 1 0.941334 0.416495 0.405222 11.00000 0.21353 0.19916 =
0.14888 -0.10283 -0.06238 0.05726
C8B 1 0.937736 0.428577 0.424255 11.00000 0.04365 0.14277 =
0.13755 -0.06822 -0.00646 -0.00834
N11A 3 0.919484 0.486200 0.430450 11.00000 0.07498 0.12416 =
0.11411 -0.04727 0.02386 -0.01302
C7B 1 0.904829 0.531743 0.417611 11.00000 0.07939 0.14799 =
0.10371 -0.03404 0.02544 -0.02593
C6B 1 0.908426 0.519663 0.398577 11.00000 0.17280 0.17115 =
0.10281 -0.05498 0.00461 -0.01979
AFIX 43
H6B 2 0.898409 0.550790 0.389802 11.00000 -1.20000
AFIX 115
C5B 1 0.926678 0.462041 0.392383 11.00000 0.15558 0.20913 =
0.12852 -0.08237 -0.02958 0.02476
AFIX 43
H5B 2 0.929136 0.453785 0.379374 11.00000 -1.20000
AFIX 0
N12A 3 0.893278 0.582062 0.428036 11.00000 0.08936 0.07665 =
0.12436 -0.01177 0.01053 -0.01597
AFIX 116
N13A 3 0.870444 0.669578 0.450771 11.00000 0.06127 0.09050 =
0.11057 -0.00743 0.00818 0.00991
C9B 1 0.870173 0.689067 0.432284 11.00000 0.09883 0.13648 =
0.08670 0.03852 0.01855 -0.00471
C10B 1 0.863024 0.750968 0.428145 11.00000 0.09928 0.11584 =
0.08318 0.01876 0.03076 0.01033
AFIX 43
H10B 2 0.862839 0.764287 0.415510 11.00000 -1.20000
AFIX 115
C11B 1 0.856146 0.793380 0.442494 11.00000 0.07529 0.07856 =
0.10957 0.02370 0.01309 -0.00314
C12B 1 0.856417 0.773891 0.460982 11.00000 0.03393 0.10389 =
0.08840 0.00931 0.00633 0.00677
C16B 1 0.863566 0.711991 0.465121 11.00000 0.03892 0.04686 =
0.13875 0.01853 0.00171 0.00387
N14A 3 0.863837 0.692500 0.483608 11.00000 0.03022 0.07035 =
0.11999 0.03197 0.00781 0.01552
C15B 1 0.856959 0.734910 0.497957 11.00000 0.03331 0.05889 =
0.09586 -0.03114 0.01360 0.01642
C14B 1 0.849810 0.796811 0.493819 11.00000 0.05021 0.05525 =
0.13021 0.00055 0.00929 -0.00327
AFIX 43
H14B 2 0.845109 0.825796 0.503627 11.00000 -1.20000
AFIX 115
C13B 1 0.849539 0.816301 0.475332 11.00000 0.04349 0.09138 =
0.12347 0.02820 -0.00447 -0.01079
AFIX 43
H13B 2 0.844653 0.858608 0.472504 11.00000 -1.20000
AFIX 0
N15A 3 0.859495 0.705426 0.514244 11.00000 0.03790 0.06912 =
0.07622 0.01059 0.00740 0.00482
N16A 3 0.924431 0.632900 0.537190 11.00000 0.05693 0.06420 =
0.05951 0.00875 0.00910 0.01620
N17A 3 0.947932 0.589566 0.548031 11.00000 0.07262 0.04758 =
0.06304 -0.00036 0.01759 0.01322
N18A 3 1.000000 0.500000 0.568719 10.50000 0.03631 0.08310 =
0.07492 0.00000 0.00000 -0.00989
O1A 4 0.705384 0.392160 0.557270 11.00000 0.38290 0.12776 =
0.10437 -0.00615 0.06534 0.12208
O2A 4 0.730983 0.385304 0.528996 11.00000 0.09552 0.06393 =
0.12818 0.02176 0.01659 -0.00284
O3A 4 0.819445 0.235974 0.471144 11.00000 0.12974 0.07682 =
0.10296 0.00849 0.00031 0.00435
O4A 4 0.792243 0.592938 0.512760 11.00000 0.06473 0.06289 =
0.09655 0.00940 0.02362 -0.00047
O5A 4 0.945151 0.263239 0.551936 11.00000 0.12873 0.09239 =
0.29360 0.10979 -0.05976 -0.00525
O6A 4 0.999937 0.233984 0.440087 11.00000 0.11798 0.12452 =
0.34007 -0.08711 -0.03971 0.02514
O7A 4 0.869464 0.648438 0.402350 11.00000 0.17500 0.17129 =
0.07073 0.02123 0.02069 0.02159
O8A 4 0.882438 0.785845 0.533638 11.00000 0.08696 0.04872 =
0.10065 -0.01558 -0.00394 0.01051
C17B 1 0.902433 0.685688 0.543821 11.00000 0.06495 0.05133 =
0.09771 0.00922 0.01885 0.02555
C18B 1 0.905484 0.698414 0.563916 11.00000 0.08949 0.06821 =
0.07755 -0.02059 0.00232 0.01167
AFIX 43
H18B 2 0.892385 0.736146 0.569230 11.00000 -1.20000
AFIX 0
C19B 1 0.928206 0.652511 0.574081 11.00000 0.07851 0.08945 =
0.10541 -0.01992 0.01039 0.03251
AFIX 43
H19B 2 0.929551 0.657310 0.587264 11.00000 -1.20000
AFIX 0
C20B 1 0.949826 0.598573 0.566580 11.00000 0.04350 0.07125 =
0.07879 -0.01160 -0.00352 0.00057
C21B 1 0.975572 0.547575 0.577699 11.00000 0.05523 0.06765 =
0.11321 -0.01988 -0.01158 0.00370
C22B 1 0.974341 0.547918 0.597154 11.00000 0.16536 0.09735 =
0.03433 0.00289 0.01219 0.04394
AFIX 43
H22B 2 0.956076 0.580742 0.603886 11.00000 -1.20000
AFIX 0
C23B 1 1.000000 0.500000 0.606035 10.50000 0.15578 0.09651 =
0.08131 0.00000 0.00000 0.00473
AFIX 43
H23B 2 1.000002 0.500000 0.619305 10.50000 -1.20000
AFIX 0
CA1 5 1.000000 0.500000 0.492245 10.50000 0.05230 0.04547 =
0.09977 0.00000 0.00000 -0.00603
O2W 4 0.936505 0.587409 0.499621 11.00000 0.04122 0.05840 =
0.09071 0.00564 0.00092 0.00244
O1W 4 1.000000 0.500000 0.525468 10.50000 0.05730 0.05880 =
0.08669 0.00000 0.00000 0.00848
O3W 4 0.924285 0.423642 0.491589 11.00000 0.04537 0.06618 =
0.17604 0.00049 -0.01560 -0.00440
O4W 4 0.931125 0.533910 0.466284 11.00000 0.17880
O1X 4 0.851983 0.716859 0.619823 11.00000 0.12643
RESI IBU 1
O1 4 0.839345 0.109945 0.531076 11.00000 0.10173
C1 1 0.859447 0.067963 0.517457 11.00000 0.11594
C2 1 0.869446 0.008452 0.527622 11.00000 0.12479
C3 1 0.916638 0.014101 0.542967 11.00000 0.19654
C4 1 0.892737 -0.039571 0.514174 11.00000 0.12900
RESI IBU 2
O1 4 0.751908 0.565126 0.442845 11.00000 0.08696
C1 1 0.721093 0.621626 0.444419 11.00000 0.11031
C2 1 0.655995 0.611001 0.438287 11.00000 0.15609
C3 1 0.622669 0.586628 0.455224 11.00000 0.15412
C4 1 0.632386 0.673978 0.433224 11.00000 0.22885
RESI IBU 3
O1 4 0.877950 0.411665 0.600736 11.00000 0.19208
C1 1 0.895388 0.358658 0.610620 11.00000 0.28422
C2 1 0.909647 0.359268 0.631161 11.00000 0.28422
C3 1 0.900269 0.291048 0.633499 11.00000 0.28422
C4 1 0.860394 0.395686 0.641019 11.00000 0.28422
RESI IBU 4
O1 4 0.982857 0.355507 0.379929 11.00000 0.23031
C1 1 1.013720 0.301520 0.374644 11.00000 0.25866
C2 1 1.039577 0.323686 0.356387 11.00000 0.25866
C3 1 1.099627 0.357724 0.354562 11.00000 0.25866
C4 1 0.987565 0.330915 0.342626 11.00000 0.25866
RESI IBU 5
O1 4 0.854994 0.856352 0.439184 11.00000 0.09367
C1 1 0.866179 0.873186 0.420517 11.00000 0.21448
C2 1 0.900609 0.932801 0.421756 11.00000 0.21448
C3 1 0.952083 0.933687 0.435873 11.00000 0.21448
C4 1 0.919547 0.938069 0.401527 11.00000 0.21448
HKLF 4
REM tetraI_a.res in I4(1)cd
REM R1 = 0.1364 for 5429 Fo > 4sig(Fo) and 0.1672 for all 7297 data
REM 795 parameters refined using 292 restraints
END
WGHT 0.2000 0.0000
REM Highest difference peak 0.805, deepest hole -0.480, 1-sigma level 0.113
Q1 1 0.8272 0.6796 0.6187 11.00000 0.05 0.81
Q2 1 0.9709 0.5375 0.4611 11.00000 0.05 0.68
Q3 1 0.9319 0.8639 0.4128 11.00000 0.05 0.65
Q4 1 0.8677 0.8294 0.6219 11.00000 0.05 0.60
Q5 1 0.8141 0.3284 0.6213 11.00000 0.05 0.59
Q6 1 0.9379 0.7683 0.6393 11.00000 0.05 0.56
Q7 1 0.8757 0.8189 0.6251 11.00000 0.05 0.55
Q8 1 0.9016 0.6666 0.6206 11.00000 0.05 0.52
Q9 1 0.9077 0.7528 0.6301 11.00000 0.05 0.51
Q10 1 0.8320 0.7384 0.6401 11.00000 0.05 0.50
Q11 1 0.7961 0.3558 0.6267 11.00000 0.05 0.48
Q12 1 0.8346 0.7339 0.6007 11.00000 0.05 0.48
Q13 1 0.8663 0.0699 0.5066 11.00000 0.05 0.47
Q14 1 0.8590 0.7776 0.6013 11.00000 0.05 0.45
Q15 1 0.9387 0.8857 0.3916 11.00000 0.05 0.45
Q16 1 0.8473 0.4628 0.3459 11.00000 0.05 0.44
Q17 1 0.8592 0.7532 0.6188 11.00000 0.05 0.43
Q18 1 0.9374 0.7905 0.6062 11.00000 0.05 0.42
Q19 1 0.7102 0.6423 0.4565 11.00000 0.05 0.42
Q20 1 0.9333 0.7684 0.6085 11.00000 0.05 0.42
;
_shelx_res_checksum 62746
_chemical_properties_physical ', Air-sensitive'
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_caps_Na
_database_code_depnum_ccdc_archive 'CCDC 1561023'
_audit_update_record
;
2017-07-08 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2016/4
_shelx_SHELXL_version_number 2016/4
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety
'C161 H151 N35 O26 Na1, 0.7(C1 F3 O3 S1), C6 H5 Cl, 4.17(C1 H1 Cl3),6(H2 O), 6.43(O)'
_chemical_formula_sum
'C171.57 H172.15 Cl13.45 F2.10 N35 Na O40.53 S0.70'
_chemical_formula_weight 3934.93
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 21/c'
_space_group_name_Hall '-P 2ybc'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 20.5626(4)
_cell_length_b 49.2607(11)
_cell_length_c 22.2525(6)
_cell_angle_alpha 90
_cell_angle_beta 105.218(3)
_cell_angle_gamma 90
_cell_volume 21749.8(9)
_cell_formula_units_Z 4
_cell_measurement_temperature 100(2)
_cell_measurement_reflns_used 30011
_cell_measurement_theta_min 2.23
_cell_measurement_theta_max 54.92
_exptl_crystal_description plate
_exptl_crystal_colour yellow
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.202
_exptl_crystal_F_000 8162
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.200
_exptl_crystal_size_mid 0.070
_exptl_crystal_size_min 0.020
_exptl_absorpt_coefficient_mu 2.271
_shelx_estimated_absorpt_T_min 0.659
_shelx_estimated_absorpt_T_max 0.956
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.695
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 100(2)
_diffrn_radiation_wavelength 1.54184
_diffrn_radiation_type CuK\a
_diffrn_source 'Rigaku MM007 rotating anode'
_diffrn_measurement_device_type 'partial chi'
_diffrn_measurement_method \w-scans
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number 89947
_diffrn_reflns_av_unetI/netI 0.0327
_diffrn_reflns_av_R_equivalents 0.0551
_diffrn_reflns_limit_h_min -20
_diffrn_reflns_limit_h_max 20
_diffrn_reflns_limit_k_min -48
_diffrn_reflns_limit_k_max 42
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_theta_min 2.245
_diffrn_reflns_theta_max 50.434
_diffrn_reflns_theta_full 50.434
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total 22533
_reflns_number_gt 18677
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'CrystalClear 2.1 b32, Rigaku 2014'
_computing_cell_refinement 'CrystalClear 2.1 b32, Rigaku 2014'
_computing_data_reduction 'CrystalClear 2.1 b32, Rigaku 2014'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics ?
_computing_publication_material 'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_special_details ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 22533
_refine_ls_number_parameters 2249
_refine_ls_number_restraints 148
_refine_ls_R_factor_all 0.2100
_refine_ls_R_factor_gt 0.1971
_refine_ls_wR_factor_ref 0.4971
_refine_ls_wR_factor_gt 0.4819
_refine_ls_goodness_of_fit_ref 3.736
_refine_ls_restrained_S_all 3.735
_refine_ls_shift/su_max 0.008
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
NA1 Na 0.72335(19) 0.63741(7) 0.42363(18) 0.0805(11) Uani 1 1 d . . . . .
C1A C 0.4103(3) 0.66050(13) 0.3851(3) 0.102(4) Uani 1 1 d G . . . .
C2A C 0.3858(3) 0.68678(13) 0.3855(5) 0.159(8) Uani 1 1 d G . . . .
H2A H 0.377854 0.697639 0.349003 0.191 Uiso 1 1 calc R U . . .
C3A C 0.3728(4) 0.69716(10) 0.4393(5) 0.184(11) Uani 1 1 d G . . . .
H3A H 0.356053 0.715121 0.439540 0.220 Uiso 1 1 calc R U . . .
C4A C 0.3844(3) 0.68127(12) 0.4926(5) 0.140(6) Uani 1 1 d G . . . .
H4A H 0.375527 0.688368 0.529403 0.168 Uiso 1 1 calc R U . . .
C5A C 0.4089(2) 0.65499(10) 0.4922(3) 0.101(4) Uani 1 1 d G . . . .
C9A C 0.42185(18) 0.64461(9) 0.4385(3) 0.085(3) Uani 1 1 d G . . . .
N2A N 0.4464(2) 0.61833(10) 0.4381(3) 0.084(3) Uani 1 1 d G . . . .
C8A C 0.4579(3) 0.60244(10) 0.4914(3) 0.077(3) Uani 1 1 d G . . . .
C7A C 0.4450(3) 0.61282(14) 0.5452(3) 0.091(3) Uani 1 1 d G . . . .
H7A H 0.452889 0.601962 0.581708 0.110 Uiso 1 1 calc R U . . .
C6A C 0.4205(3) 0.63910(15) 0.5456(3) 0.137(7) Uani 1 1 d G . . . .
C10A C 0.4851(5) 0.57658(19) 0.4857(5) 0.066(2) Uani 1 1 d . . . . .
C11A C 0.5205(4) 0.54752(18) 0.4058(4) 0.062(2) Uani 1 1 d . . . . .
C12A C 0.5194(4) 0.5227(2) 0.4367(5) 0.069(3) Uani 1 1 d . . . . .
H12A H 0.510658 0.521977 0.476491 0.083 Uiso 1 1 calc R U . . .
C13A C 0.5319(4) 0.4990(2) 0.4062(5) 0.078(3) Uani 1 1 d . . . . .
H13A H 0.531386 0.482039 0.426318 0.093 Uiso 1 1 calc R U . . .
C14A C 0.5457(4) 0.49926(18) 0.3448(5) 0.066(2) Uani 1 1 d . . . . .
H14A H 0.551961 0.482614 0.325495 0.079 Uiso 1 1 calc R U . . .
C15A C 0.5499(4) 0.52439(17) 0.3138(4) 0.059(2) Uani 1 1 d . . . . .
C19A C 0.5394(4) 0.54886(16) 0.3450(4) 0.057(2) Uani 1 1 d . . . . .
N4A N 0.5428(3) 0.57351(14) 0.3174(4) 0.0608(18) Uani 1 1 d . . . . .
C18A C 0.5593(4) 0.57441(17) 0.2604(5) 0.064(2) Uani 1 1 d . . . . .
C17A C 0.5680(4) 0.55149(18) 0.2230(4) 0.060(2) Uani 1 1 d . . . . .
H17A H 0.576189 0.553335 0.183185 0.072 Uiso 1 1 calc R U . . .
C16A C 0.5633(4) 0.52673(19) 0.2501(5) 0.068(3) Uani 1 1 d . . . . .
C20A C 0.5672(4) 0.60199(19) 0.2289(3) 0.070(3) Uani 1 1 d D . . . .
C21A C 0.5621(4) 0.65031(18) 0.2515(5) 0.068(3) Uani 1 1 d . . . . .
C22A C 0.5606(5) 0.65939(19) 0.1878(5) 0.080(3) Uani 1 1 d . . . . .
H22A H 0.561372 0.646397 0.156470 0.097 Uiso 1 1 calc R U . . .
C23A C 0.5582(6) 0.6872(2) 0.1737(5) 0.086(3) Uani 1 1 d . . . . .
H23A H 0.558034 0.693209 0.133135 0.104 Uiso 1 1 calc R U . . .
C24A C 0.5559(5) 0.7058(2) 0.2201(6) 0.085(3) Uani 1 1 d . . . . .
H24A H 0.553906 0.724524 0.209636 0.102 Uiso 1 1 calc R U . . .
C25A C 0.5566(5) 0.69807(18) 0.2868(5) 0.073(3) Uani 1 1 d . . . . .
C26A C 0.5532(5) 0.71693(19) 0.3376(5) 0.076(3) Uani 1 1 d . . . . .
C27A C 0.5569(5) 0.7078(2) 0.4002(6) 0.083(3) Uani 1 1 d . . . . .
H27A H 0.554948 0.720691 0.431418 0.099 Uiso 1 1 calc R U . . .
C28A C 0.5634(5) 0.67920(17) 0.4157(4) 0.067(2) Uani 1 1 d D . . . .
C29A C 0.5616(4) 0.67031(19) 0.3039(5) 0.072(3) Uani 1 1 d . . . . .
C30A C 0.5667(5) 0.6720(2) 0.4819(4) 0.079(3) Uani 1 1 d D . . . .
C31A C 0.5885(4) 0.6350(2) 0.5692(4) 0.066(2) Uani 1 1 d . . . . .
C32A C 0.5806(5) 0.6503(2) 0.6249(5) 0.079(3) Uani 1 1 d . . . . .
H32A H 0.573688 0.669351 0.621723 0.095 Uiso 1 1 calc R U . . .
C33A C 0.5831(5) 0.6369(2) 0.6839(5) 0.075(3) Uani 1 1 d . . . . .
H33A H 0.578566 0.647195 0.718722 0.091 Uiso 1 1 calc R U . . .
C34A C 0.5917(5) 0.6102(2) 0.6883(5) 0.072(3) Uani 1 1 d . . . . .
H34A H 0.591601 0.600511 0.725246 0.086 Uiso 1 1 calc R U . . .
C35A C 0.6014(4) 0.5963(2) 0.6323(4) 0.067(3) Uani 1 1 d . . . . .
C36A C 0.6080(4) 0.5499(2) 0.6801(5) 0.068(3) Uani 1 1 d . . . . .
C37A C 0.6941(4) 0.44518(19) 0.4010(3) 0.067(2) Uani 1 1 d D . . . .
C38A C 0.7332(5) 0.5812(2) 0.1865(4) 0.070(3) Uani 1 1 d D . . . .
C39A C 0.7213(5) 0.68885(19) 0.6688(3) 0.081(3) Uani 1 1 d D . . . .
C40A C 0.7542(5) 0.5302(3) 0.7988(5) 0.085(3) Uani 1 1 d . . . . .
C41A C 0.8466(4) 0.48398(19) 0.4540(4) 0.077(3) Uani 1 1 d D . . . .
C42A C 0.8749(5) 0.61752(15) 0.3220(5) 0.090(3) Uani 1 1 d D . . . .
C52A C 0.8879(5) 0.6411(2) 0.6146(7) 0.096(4) Uani 1 1 d . . . . .
C53A C 0.9065(5) 0.6123(2) 0.6350(6) 0.087(3) Uani 1 1 d . . . . .
C54A C 0.9010(5) 0.6033(3) 0.6965(6) 0.089(3) Uani 1 1 d . . . . .
H54A H 0.886147 0.615438 0.723448 0.107 Uiso 1 1 calc R U . . .
C55A C 0.9182(5) 0.5765(3) 0.7142(5) 0.089(3) Uani 1 1 d . . . . .
C56A C 0.9397(5) 0.5599(3) 0.6689(6) 0.087(3) Uani 1 1 d . . . . .
C57A C 0.9540(5) 0.5322(3) 0.6809(6) 0.091(3) Uani 1 1 d . . . . .
H57A H 0.949530 0.523887 0.718196 0.109 Uiso 1 1 calc R U . . .
C58A C 0.9752(5) 0.5172(2) 0.6357(6) 0.089(3) Uani 1 1 d . . . . .
H58A H 0.983420 0.498356 0.642546 0.107 Uiso 1 1 calc R U . . .
C59A C 0.9854(5) 0.5293(2) 0.5785(6) 0.086(3) Uani 1 1 d . . . . .
H59A H 1.001243 0.518200 0.550352 0.103 Uiso 1 1 calc R U . . .
C60A C 0.9725(4) 0.5565(2) 0.5648(5) 0.082(3) Uani 1 1 d . . . . .
C61A C 0.9458(4) 0.5718(2) 0.6084(5) 0.076(3) Uani 1 1 d . . . . .
C62A C 1.0071(5) 0.5613(3) 0.4609(6) 0.097(4) Uani 1 1 d D . . . .
N34A N 1.0243(3) 0.60797(15) 0.4305(3) 0.106(3) Uani 1 1 d G U . . .
C63A C 1.0215(3) 0.58085(14) 0.4127(3) 0.094(3) Uani 1 1 d DG U . . .
C64A C 1.0269(3) 0.57384(15) 0.3537(4) 0.117(4) Uani 1 1 d G U . . .
H64A H 1.024910 0.555305 0.341519 0.140 Uiso 1 1 calc R U . . .
C65A C 1.0351(4) 0.5939(2) 0.3124(3) 0.136(4) Uani 1 1 d G U . . .
C66A C 1.0379(3) 0.62106(18) 0.3302(3) 0.140(4) Uani 1 1 d G U . . .
C71A C 1.0325(2) 0.62807(14) 0.3892(3) 0.121(4) Uani 1 1 d G U . . .
C70A C 1.0354(4) 0.65519(14) 0.4070(5) 0.130(4) Uani 1 1 d G U . . .
C69A C 1.0436(4) 0.67529(15) 0.3658(6) 0.172(6) Uani 1 1 d G U . . .
H69A H 1.045512 0.693820 0.377939 0.207 Uiso 1 1 calc R U . . .
C68A C 1.0489(4) 0.6683(2) 0.3068(6) 0.191(8) Uani 1 1 d G U . . .
H68A H 1.054544 0.682013 0.278593 0.229 Uiso 1 1 calc R U . . .
C67A C 1.0461(4) 0.6412(2) 0.2890(4) 0.188(7) Uani 1 1 d G U . . .
H67A H 1.049765 0.636365 0.248656 0.226 Uiso 1 1 calc R U . . .
N1A N 0.4106(5) 0.6512(3) 0.3156(8) 0.133(5) Uani 1 1 d . . . . .
N3A N 0.5023(3) 0.57206(14) 0.4290(3) 0.0608(18) Uani 1 1 d . . . . .
H3AA H 0.501519 0.586431 0.405376 0.073 Uiso 1 1 calc R U . . .
N5A N 0.5621(4) 0.62334(14) 0.2687(4) 0.0643(19) Uani 1 1 d . . . . .
H5A H 0.558800 0.619462 0.306420 0.077 Uiso 1 1 calc R U . . .
N6A N 0.5649(4) 0.66121(15) 0.3676(4) 0.072(2) Uani 1 1 d . . . . .
N7A N 0.5848(3) 0.64620(14) 0.5057(4) 0.067(2) Uani 1 1 d . . . . .
H7AA H 0.595753 0.634736 0.479644 0.080 Uiso 1 1 calc R U . . .
N8A N 0.6002(3) 0.60844(14) 0.5742(3) 0.0613(19) Uani 1 1 d . . . . .
N9A N 0.6135(3) 0.56802(15) 0.6325(4) 0.067(2) Uani 1 1 d . . . . .
H9A H 0.625358 0.561171 0.600373 0.080 Uiso 1 1 calc R U . . .
N10A N 0.6330(3) 0.51732(15) 0.6022(3) 0.0628(19) Uani 1 1 d . . . . .
C1B C 0.6198(4) 0.52051(18) 0.6604(5) 0.067(3) Uani 1 1 d . . . . .
C2B C 0.6166(4) 0.50007(19) 0.7060(4) 0.064(2) Uani 1 1 d . . . . .
H2B H 0.608150 0.504373 0.744926 0.077 Uiso 1 1 calc R U . . .
C3B C 0.6269(4) 0.4737(2) 0.6888(5) 0.069(3) Uani 1 1 d . . . . .
C4B C 0.6396(4) 0.46844(18) 0.6264(4) 0.063(2) Uani 1 1 d . . . . .
C8B C 0.6433(4) 0.49169(18) 0.5844(4) 0.058(2) Uani 1 1 d . . . . .
N11A N 0.6573(3) 0.48885(15) 0.5260(4) 0.0630(19) Uani 1 1 d . . . . .
C7B C 0.6662(4) 0.46460(18) 0.5049(4) 0.060(2) Uani 1 1 d . . . . .
C6B C 0.6626(4) 0.44065(18) 0.5408(5) 0.066(3) Uani 1 1 d . . . . .
H6B H 0.668447 0.423212 0.524724 0.079 Uiso 1 1 calc R U . . .
C5B C 0.6497(4) 0.44331(19) 0.6021(5) 0.067(3) Uani 1 1 d . . . . .
H5B H 0.648117 0.427427 0.625898 0.080 Uiso 1 1 calc R U . . .
N12A N 0.6804(4) 0.46494(15) 0.4426(4) 0.069(2) Uani 1 1 d . . . . .
H12B H 0.680122 0.481517 0.427800 0.083 Uiso 1 1 calc R U . . .
N13A N 0.7057(3) 0.48308(14) 0.3362(3) 0.0602(18) Uani 1 1 d . . . . .
C9B C 0.7071(4) 0.45576(19) 0.3420(3) 0.062(2) Uani 1 1 d D . . . .
C10B C 0.7209(5) 0.43862(19) 0.2920(5) 0.074(3) Uani 1 1 d . . . . .
H10B H 0.722332 0.419469 0.297276 0.089 Uiso 1 1 calc R U . . .
C11B C 0.7321(4) 0.44974(19) 0.2362(4) 0.067(3) Uani 1 1 d . . . . .
C12B C 0.7321(4) 0.47878(19) 0.2291(4) 0.063(2) Uani 1 1 d . . . . .
C16B C 0.7185(4) 0.49404(18) 0.2823(4) 0.060(2) Uani 1 1 d . . . . .
N14A N 0.7161(3) 0.52178(15) 0.2789(4) 0.0639(19) Uani 1 1 d . . . . .
C15B C 0.7277(4) 0.53414(18) 0.2273(4) 0.063(2) Uani 1 1 d . . . . .
C14B C 0.7422(5) 0.5205(2) 0.1724(4) 0.074(3) Uani 1 1 d . . . . .
H14B H 0.748913 0.530424 0.137941 0.089 Uiso 1 1 calc R U . . .
C13B C 0.7452(4) 0.49267(19) 0.1749(4) 0.068(2) Uani 1 1 d . . . . .
H13B H 0.755590 0.482567 0.142284 0.082 Uiso 1 1 calc R U . . .
N15A N 0.7246(4) 0.56241(14) 0.2313(3) 0.0633(19) Uani 1 1 d . . . . .
H15A H 0.716440 0.569096 0.265302 0.076 Uiso 1 1 calc R U . . .
N16A N 0.7218(4) 0.61218(15) 0.2749(4) 0.067(2) Uani 1 1 d . . . . .
N17A N 0.7185(4) 0.63669(15) 0.3012(3) 0.0651(19) Uani 1 1 d . . . . .
N18A N 0.7171(4) 0.68371(15) 0.3640(3) 0.0654(19) Uani 1 1 d . . . . .
N19A N 0.7250(4) 0.67859(15) 0.4961(4) 0.068(2) Uani 1 1 d . . . . .
N20A N 0.7275(4) 0.67450(16) 0.5607(4) 0.073(2) Uani 1 1 d . . . . .
N21A N 0.7435(5) 0.66227(19) 0.6888(4) 0.093(3) Uani 1 1 d . . . . .
H21A H 0.763455 0.653352 0.664354 0.111 Uiso 1 1 calc R U . . .
N22A N 0.7504(4) 0.6215(2) 0.7381(4) 0.089(3) Uani 1 1 d . . . . .
C30B C 0.7379(5) 0.6476(3) 0.7446(6) 0.088(3) Uani 1 1 d . . . . .
C31B C 0.7179(6) 0.6575(2) 0.8003(5) 0.089(3) Uani 1 1 d . . . . .
H31B H 0.711817 0.676385 0.805199 0.106 Uiso 1 1 calc R U . . .
C32B C 0.7082(5) 0.6398(3) 0.8449(5) 0.087(3) Uani 1 1 d . . . . .
H32B H 0.695960 0.646475 0.880436 0.104 Uiso 1 1 calc R U . . .
C33B C 0.7160(5) 0.6124(2) 0.8380(5) 0.078(3) Uani 1 1 d . . . . .
C37B C 0.7412(5) 0.6039(2) 0.7853(5) 0.085(3) Uani 1 1 d . . . . .
N23A N 0.7522(4) 0.5772(2) 0.7723(4) 0.084(2) Uani 1 1 d . . . . .
C36B C 0.7401(5) 0.5590(2) 0.8146(5) 0.079(3) Uani 1 1 d . . . . .
C35B C 0.7162(5) 0.5646(3) 0.8686(5) 0.083(3) Uani 1 1 d . . . . .
H35B H 0.708748 0.550294 0.894520 0.099 Uiso 1 1 calc R U . . .
C34B C 0.7044(5) 0.5914(3) 0.8821(6) 0.091(3) Uani 1 1 d . . . . .
N24A N 0.7746(4) 0.52801(17) 0.7456(4) 0.077(2) Uani 1 1 d . . . . .
H24B H 0.780697 0.543704 0.728993 0.093 Uiso 1 1 calc R U . . .
N26A N 0.8254(4) 0.49636(16) 0.5572(4) 0.076(2) Uani 1 1 d . . . . .
C44B C 0.8340(4) 0.4770(2) 0.5156(4) 0.076(3) Uani 1 1 d D . . . .
C43B C 0.8299(4) 0.44794(19) 0.5299(7) 0.085(3) Uani 1 1 d . . . . .
H43B H 0.835316 0.434132 0.501746 0.102 Uiso 1 1 calc R U . . .
C42B C 0.8171(5) 0.4417(2) 0.5899(7) 0.090(4) Uani 1 1 d . . . . .
C41B C 0.8093(5) 0.4622(2) 0.6362(6) 0.083(3) Uani 1 1 d . . . . .
C45B C 0.8125(4) 0.4898(2) 0.6161(5) 0.069(3) Uani 1 1 d . . . . .
N25A N 0.8017(4) 0.51044(17) 0.6540(4) 0.078(2) Uani 1 1 d . . . . .
C38B C 0.7875(5) 0.5056(2) 0.7123(5) 0.082(3) Uani 1 1 d . . . . .
C39B C 0.7855(5) 0.4782(3) 0.7350(6) 0.091(4) Uani 1 1 d . . . . .
H39B H 0.777503 0.474730 0.774467 0.110 Uiso 1 1 calc R U . . .
C40B C 0.7955(5) 0.4577(3) 0.6975(6) 0.087(3) Uani 1 1 d . . . . .
H40B H 0.793625 0.439521 0.711296 0.105 Uiso 1 1 calc R U . . .
N27A N 0.8519(4) 0.51147(16) 0.4433(4) 0.078(2) Uani 1 1 d . . . . .
H27B H 0.848823 0.522264 0.474005 0.093 Uiso 1 1 calc R U . . .
N28A N 0.8602(4) 0.55280(17) 0.3947(4) 0.071(2) Uani 1 1 d . . . . .
N29A N 0.8686(4) 0.59631(17) 0.3592(4) 0.071(2) Uani 1 1 d . . . . .
H29A H 0.863148 0.600703 0.395846 0.086 Uiso 1 1 calc R U . . .
N30A N 0.8777(3) 0.64565(8) 0.4162(3) 0.080(2) Uani 1 1 d G . . . .
C43A C 0.8774(3) 0.64456(12) 0.3537(3) 0.086(3) Uani 1 1 d DG . . . .
C44A C 0.8763(3) 0.66844(15) 0.3201(3) 0.120(5) Uani 1 1 d G . . . .
H44A H 0.876061 0.667695 0.277395 0.145 Uiso 1 1 calc R U . . .
C45A C 0.8754(3) 0.69339(12) 0.3490(3) 0.133(7) Uani 1 1 d G . . . .
C46A C 0.8757(2) 0.69448(8) 0.4115(3) 0.105(4) Uani 1 1 d G . . . .
C51A C 0.8769(2) 0.67061(9) 0.4451(3) 0.087(3) Uani 1 1 d G . . . .
C50A C 0.8772(3) 0.67169(13) 0.5076(3) 0.099(4) Uani 1 1 d G . . . .
C49A C 0.8763(4) 0.69665(16) 0.5365(4) 0.124(5) Uani 1 1 d G . . . .
H49A H 0.876527 0.697387 0.579218 0.148 Uiso 1 1 calc R U . . .
C48A C 0.8752(4) 0.72052(13) 0.5029(5) 0.134(6) Uani 1 1 d G . . . .
H48A H 0.874565 0.737576 0.522713 0.160 Uiso 1 1 calc R U . . .
C47A C 0.8749(3) 0.71944(9) 0.4405(4) 0.133(6) Uani 1 1 d G . . . .
H47A H 0.874054 0.735752 0.417511 0.160 Uiso 1 1 calc R U . . .
N31A N 0.8853(4) 0.64736(19) 0.5473(5) 0.093(3) Uani 1 1 d . . . . .
H31A H 0.889767 0.632574 0.526587 0.111 Uiso 1 1 calc R U . . .
N32A N 0.9289(4) 0.59748(19) 0.5916(4) 0.082(2) Uani 1 1 d . . . . .
N33A N 0.9863(4) 0.57106(18) 0.5120(4) 0.080(2) Uani 1 1 d . . . . .
H33B H 0.980562 0.588754 0.512542 0.096 Uiso 1 1 calc R U . . .
N35A N 1.0425(6) 0.6625(3) 0.4776(9) 0.154(6) Uani 1 1 d . . . . .
O1A O 0.4254(4) 0.6671(2) 0.2751(6) 0.139(4) Uani 1 1 d . . . . .
O2A O 0.3973(5) 0.6268(2) 0.2994(5) 0.127(3) Uani 1 1 d . . . . .
O3A O 0.4892(3) 0.56064(15) 0.5325(3) 0.0836(19) Uani 1 1 d . . . . .
O4A O 0.5796(4) 0.60341(13) 0.1769(3) 0.0812(18) Uani 1 1 d D . . . .
O5A O 0.5541(5) 0.68867(15) 0.5222(4) 0.109(3) Uani 1 1 d . . . . .
O6A O 0.5953(3) 0.55468(14) 0.7318(3) 0.0839(19) Uani 1 1 d . . . . .
O7A O 0.6939(3) 0.42032(14) 0.4146(3) 0.0800(18) Uani 1 1 d . . . . .
O8A O 0.7445(4) 0.57737(14) 0.1345(3) 0.090(2) Uani 1 1 d D . . . .
O9A O 0.7043(4) 0.70359(15) 0.7078(3) 0.096(2) Uani 1 1 d D . . . .
O10A O 0.7475(4) 0.51086(16) 0.8362(4) 0.098(2) Uani 1 1 d . . . . .
O11A O 0.8505(3) 0.46723(15) 0.4107(4) 0.096(2) Uani 1 1 d . . . . .
O12A O 0.8819(4) 0.61481(17) 0.2625(4) 0.105(2) Uani 1 1 d . . . . .
O13A O 0.8757(4) 0.65728(18) 0.6545(4) 0.111(3) Uani 1 1 d . . . . .
O14A O 1.0153(4) 0.53657(19) 0.4512(4) 0.103(2) Uani 1 1 d . . . . .
O15A O 1.0719(7) 0.6486(2) 0.5257(7) 0.160(4) Uani 1 1 d . . . . .
O16A O 1.0178(5) 0.6833(3) 0.4909(8) 0.189(6) Uani 1 1 d . . . . .
C17B C 0.7275(5) 0.61000(18) 0.2122(5) 0.068(3) Uani 1 1 d . . . . .
C18B C 0.7290(6) 0.6324(2) 0.1711(5) 0.083(3) Uani 1 1 d . . . . .
H18B H 0.732658 0.630162 0.129740 0.100 Uiso 1 1 calc R U . . .
C19B C 0.7247(6) 0.6580(2) 0.1980(5) 0.087(3) Uani 1 1 d . . . . .
H19B H 0.724549 0.674106 0.174606 0.105 Uiso 1 1 calc R U . . .
C20B C 0.7202(5) 0.65936(19) 0.2654(5) 0.073(3) Uani 1 1 d . . . . .
C21B C 0.7178(4) 0.68544(18) 0.3002(5) 0.066(3) Uani 1 1 d . . . . .
C22B C 0.7140(5) 0.70945(19) 0.2659(5) 0.076(3) Uani 1 1 d . . . . .
H22B H 0.712889 0.709685 0.223003 0.092 Uiso 1 1 calc R U . . .
C23B C 0.7119(5) 0.7333(2) 0.3004(5) 0.083(3) Uani 1 1 d . . . . .
H23B H 0.710205 0.750445 0.280559 0.099 Uiso 1 1 calc R U . . .
C24B C 0.7123(5) 0.7320(2) 0.3680(5) 0.079(3) Uani 1 1 d . . . . .
H24C H 0.711245 0.748530 0.389802 0.095 Uiso 1 1 calc R U . . .
C25B C 0.7142(4) 0.70685(18) 0.4010(3) 0.070(3) Uani 1 1 d D . . . .
C26B C 0.7150(4) 0.70367(17) 0.4683(3) 0.063(2) Uani 1 1 d D . . . .
C27B C 0.7075(6) 0.7255(2) 0.5105(5) 0.087(3) Uani 1 1 d . . . . .
H27C H 0.700870 0.743537 0.494769 0.105 Uiso 1 1 calc R U . . .
C28B C 0.7098(6) 0.7208(2) 0.5762(5) 0.083(3) Uani 1 1 d . . . . .
H28B H 0.703731 0.735744 0.601230 0.100 Uiso 1 1 calc R U . . .
C29B C 0.7205(5) 0.6952(2) 0.6026(3) 0.072(3) Uani 1 1 d D . . . .
C46B C 0.8620(5) 0.5252(2) 0.3869(5) 0.075(3) Uani 1 1 d . . . . .
C47B C 0.8745(5) 0.5133(2) 0.3342(5) 0.075(3) Uani 1 1 d . . . . .
H47B H 0.878146 0.494063 0.332655 0.091 Uiso 1 1 calc R U . . .
C48B C 0.8820(5) 0.5290(3) 0.2822(6) 0.093(4) Uani 1 1 d . . . . .
H48B H 0.888014 0.520156 0.246164 0.112 Uiso 1 1 calc R U . . .
C49B C 0.8804(5) 0.5577(3) 0.2846(6) 0.088(3) Uani 1 1 d . . . . .
H49B H 0.885317 0.569266 0.251875 0.106 Uiso 1 1 calc R U . . .
C50B C 0.8697(4) 0.5680(2) 0.3470(5) 0.069(3) Uani 1 1 d . . . . .
O2W O 0.7866(4) 0.59809(15) 0.4535(4) 0.098(2) Uani 1 1 d . . . . .
O1W O 0.6420(3) 0.60615(13) 0.4362(4) 0.088(2) Uani 1 1 d . . . . .
O4W O 0.7907(5) 0.5598(2) 0.5625(5) 0.150(4) Uani 1 1 d . . . . .
O5W O 0.6697(5) 0.55321(18) 0.4985(4) 0.117(3) Uani 1 1 d . . . . .
O3W O 0.7521(5) 0.6031(2) 0.6048(6) 0.164(4) Uani 1 1 d . . . . .
O6W O 0.6991(4) 0.55827(14) 0.3799(4) 0.096(2) Uani 1 1 d . . . . .
CL4 Cl 0.8953(2) 0.45959(10) 0.1900(2) 0.1558(16) Uani 1 1 d . . . . .
C2R C 0.9051(4) 0.4302(2) 0.2388(5) 0.112(4) Uani 1 1 d G U . . .
C3R C 0.8927(4) 0.4315(2) 0.2973(6) 0.110(4) Uani 1 1 d G U . . .
H3R H 0.878930 0.448184 0.311597 0.132 Uiso 1 1 calc R U . . .
C4R C 0.9006(5) 0.4086(3) 0.3347(4) 0.150(6) Uani 1 1 d G U . . .
H4R H 0.892194 0.409490 0.374653 0.180 Uiso 1 1 calc R U . . .
C5R C 0.9208(5) 0.3842(2) 0.3138(7) 0.146(6) Uani 1 1 d G U . . .
H5R H 0.926210 0.368481 0.339353 0.175 Uiso 1 1 calc R U . . .
C6R C 0.9332(5) 0.3828(2) 0.2553(7) 0.142(6) Uani 1 1 d G U . . .
H6R H 0.946962 0.366167 0.240998 0.171 Uiso 1 1 calc R U . . .
C7R C 0.9253(5) 0.4058(3) 0.2179(5) 0.136(5) Uani 1 1 d G U . . .
H7R H 0.933698 0.404861 0.177941 0.164 Uiso 1 1 calc R U . . .
S1C S 0.70761(18) 0.80271(6) 0.53120(15) 0.0703(11) Uani 0.702(5) 1 d . U P A 1
O3C O 0.6863(8) 0.7883(2) 0.4688(5) 0.123(5) Uani 0.702(5) 1 d . . P A 1
C1C C 0.7896(12) 0.8060(5) 0.5302(16) 0.144(9) Uani 0.702(5) 1 d . U P A 1
F1C F 0.8090(7) 0.7804(3) 0.5264(9) 0.185(6) Uani 0.702(5) 1 d . . P A 1
O1C O 0.7134(6) 0.78922(18) 0.5916(5) 0.096(3) Uani 0.702(5) 1 d . . P A 1
O2C O 0.6903(6) 0.8312(2) 0.5271(5) 0.098(3) Uani 0.702(5) 1 d . . P A 1
F2C F 0.8208(7) 0.8197(3) 0.5862(9) 0.163(6) Uani 0.702(5) 1 d . . P A 1
F3C F 0.7938(9) 0.8196(3) 0.4755(8) 0.176(6) Uani 0.702(5) 1 d . . P A 1
C1AA C 0.8682(4) 0.89374(19) 0.6037(4) 0.035(2) Uani 0.702(5) 1 d . . P A 1
CL1A Cl 0.8813(3) 0.92771(12) 0.6079(3) 0.1317(19) Uani 0.702(5) 1 d . . P A 1
CL2A Cl 0.8048(2) 0.88559(9) 0.5298(2) 0.1008(14) Uani 0.702(5) 1 d . . P A 1
CL3A Cl 0.9280(3) 0.87310(13) 0.6107(3) 0.156(3) Uani 0.702(5) 1 d . . P A 1
CL1B Cl 0.5658(3) 0.74477(8) 0.0626(2) 0.1526(16) Uani 1 1 d . . . . .
CL2B Cl 0.4982(3) 0.77566(8) 0.1389(2) 0.1572(17) Uani 1 1 d . . . . .
CL3B Cl 0.4359(3) 0.73981(10) 0.0331(3) 0.210(3) Uani 1 1 d . . . . .
C1BB C 0.4975(7) 0.7622(3) 0.0602(7) 0.125(5) Uani 1 1 d . . . . .
O1E O 0.8605(9) 0.8451(3) 0.4355(8) 0.056(5) Uiso 0.298(5) 1 d . . P A 2
O2E O 0.8240(11) 0.7938(4) 0.3675(10) 0.078(6) Uiso 0.298(5) 1 d . . P A 2
O1Z O 0.358(2) 0.7582(8) 0.286(2) 0.242(18) Uiso 0.52(3) 1 d . . P B 1
O2Z O 0.3782(15) 0.7232(6) 0.2033(14) 0.190(14) Uiso 0.52(3) 1 d . . P B 1
O1X O 0.4326(13) 0.6591(5) 1.0124(12) 0.206(6) Uiso 0.654(17) 1 d . U P C 1
O2X O 0.3955(15) 0.6512(5) 0.1071(12) 0.206(6) Uiso 0.654(17) 1 d . U P C 1
O3X O 0.6689(13) 0.3181(5) -0.0183(12) 0.206(6) Uiso 0.654(17) 1 d . U P C 1
O4X O 0.667(3) 0.3404(10) -0.086(2) 0.206(6) Uiso 0.346(17) 1 d . U P C 2
O3Z O 0.3556(19) 0.7681(7) 0.3455(18) 0.210(17) Uiso 0.48(3) 1 d . . P B 2
O4Z O 0.3819(18) 0.7420(8) 0.2471(17) 0.202(16) Uiso 0.48(3) 1 d . . P B 2
O3E O 0.8783(9) 0.8362(3) 0.6315(8) 0.054(5) Uiso 0.298(5) 1 d . . P A 2
O4E O 0.9847(9) 0.8644(3) 0.6012(8) 0.056(5) Uiso 0.298(5) 1 d . . P A 2
O5E O 0.9153(11) 0.7952(4) 0.4913(10) 0.081(6) Uiso 0.298(5) 1 d . . P A 2
O6E O 1.025(2) 0.8564(9) 0.426(2) 0.165(14) Uiso 0.298(5) 1 d . . P A 2
O1_1 O 0.4064(5) 0.64589(18) 0.6129(5) 0.127(3) Uani 1 1 d D . . . .
C1_1 C 0.4149(7) 0.6302(3) 0.6672(5) 0.122(5) Uani 1 1 d D . . . .
C2_1 C 0.3974(8) 0.6421(3) 0.7232(5) 0.144(5) Uiso 1 1 d D . . . .
C4_1 C 0.3262(8) 0.6525(5) 0.6996(13) 0.168(9) Uiso 0.718(9) 1 d D . P D 2
C3_1 C 0.4118(13) 0.6268(4) 0.7841(8) 0.194(8) Uiso 1 1 d D . . . .
O1_2 O 0.5690(3) 0.50247(12) 0.2191(3) 0.0692(16) Uani 1 1 d D . . . .
C1_2 C 0.5720(5) 0.50157(16) 0.1567(3) 0.087(3) Uani 1 1 d D . . . .
H1A_2 H 0.615044 0.509955 0.154358 0.104 Uiso 1 1 calc R U . . .
H1B_2 H 0.535137 0.513020 0.131765 0.104 Uiso 1 1 calc R U . . .
C2_2 C 0.5670(5) 0.47410(17) 0.1264(5) 0.119(5) Uani 1 1 d D . . . .
H2_2 H 0.603682 0.462925 0.153623 0.143 Uiso 1 1 calc R U . . .
C4_2 C 0.5018(7) 0.4625(4) 0.1343(10) 0.185(9) Uani 1 1 d D . . . .
H4A_2 H 0.494747 0.444340 0.115504 0.277 Uiso 1 1 calc R U . . .
H4B_2 H 0.504111 0.461167 0.178724 0.277 Uiso 1 1 calc R U . . .
H4C_2 H 0.464297 0.474317 0.113709 0.277 Uiso 1 1 calc R U . . .
C3_2 C 0.5752(8) 0.4711(3) 0.0612(6) 0.157(7) Uani 1 1 d D . . . .
H3A_2 H 0.570402 0.451901 0.049004 0.235 Uiso 1 1 calc R U . . .
H3B_2 H 0.540511 0.481767 0.032231 0.235 Uiso 1 1 calc R U . . .
H3C_2 H 0.619898 0.477548 0.060106 0.235 Uiso 1 1 calc R U . . .
O1_3 O 0.5475(4) 0.74331(12) 0.3195(3) 0.091(2) Uani 1 1 d D . . . .
C1_3 C 0.5434(7) 0.76258(14) 0.3650(4) 0.108(4) Uani 1 1 d D . . . .
H1A_3 H 0.585365 0.762069 0.399250 0.130 Uiso 1 1 calc R U . . .
H1B_3 H 0.505337 0.757934 0.382599 0.130 Uiso 1 1 calc R U . . .
C2_3 C 0.5334(6) 0.79069(16) 0.3379(5) 0.125(5) Uani 1 1 d D . . . .
H2_3 H 0.491513 0.790445 0.302728 0.150 Uiso 1 1 calc R U . . .
C4_3 C 0.5232(11) 0.8113(3) 0.3849(8) 0.188(9) Uani 1 1 d D . . . .
H4A_3 H 0.516860 0.829309 0.365654 0.282 Uiso 1 1 calc R U . . .
H4B_3 H 0.483286 0.806384 0.398747 0.282 Uiso 1 1 calc R U . . .
H4C_3 H 0.562892 0.811468 0.420723 0.282 Uiso 1 1 calc R U . . .
C3_3 C 0.5916(7) 0.7975(3) 0.3110(7) 0.134(5) Uani 1 1 d D . . . .
H3A_3 H 0.585403 0.815849 0.293181 0.200 Uiso 1 1 calc R U . . .
H3B_3 H 0.633841 0.796775 0.343967 0.200 Uiso 1 1 calc R U . . .
H3C_3 H 0.593298 0.784421 0.278301 0.200 Uiso 1 1 calc R U . . .
O1_4 O 0.6247(3) 0.45174(12) 0.7284(3) 0.0751(17) Uani 1 1 d D . . . .
C1_4 C 0.6146(5) 0.45396(17) 0.7884(3) 0.085(3) Uani 1 1 d D . . . .
H1A_4 H 0.570554 0.463014 0.783876 0.102 Uiso 1 1 calc R U . . .
H1B_4 H 0.649538 0.466414 0.812617 0.102 Uiso 1 1 calc R U . . .
C2_4 C 0.6153(4) 0.42900(18) 0.8274(4) 0.103(4) Uani 1 1 d D . . . .
H2_4 H 0.583701 0.415456 0.801612 0.123 Uiso 1 1 calc R U . . .
C4_4 C 0.5984(7) 0.4315(3) 0.8892(5) 0.123(5) Uani 1 1 d D . . . .
H4A_4 H 0.601008 0.413621 0.908898 0.184 Uiso 1 1 calc R U . . .
H4B_4 H 0.630532 0.443852 0.916375 0.184 Uiso 1 1 calc R U . . .
H4C_4 H 0.552642 0.438770 0.882580 0.184 Uiso 1 1 calc R U . . .
C3_4 C 0.6859(5) 0.4178(3) 0.8397(7) 0.134(5) Uani 1 1 d D . . . .
H3A_4 H 0.689613 0.401327 0.865135 0.201 Uiso 1 1 calc R U . . .
H3B_4 H 0.695663 0.413360 0.800019 0.201 Uiso 1 1 calc R U . . .
H3C_4 H 0.718158 0.431361 0.861882 0.201 Uiso 1 1 calc R U . . .
O1_5 O 0.7441(3) 0.43606(10) 0.1837(3) 0.0750(18) Uani 1 1 d D . . . .
C1_5 C 0.7458(5) 0.40750(10) 0.1840(4) 0.083(3) Uani 1 1 d D . . . .
H1A_5 H 0.703617 0.400424 0.191515 0.099 Uiso 1 1 calc R U . . .
H1B_5 H 0.783895 0.401194 0.218341 0.099 Uiso 1 1 calc R U . . .
C2_5 C 0.7537(6) 0.39648(16) 0.1233(3) 0.095(3) Uani 1 1 d D . . . .
H2_5 H 0.797437 0.404102 0.119231 0.113 Uiso 1 1 calc R U . . .
C4_5 C 0.7030(7) 0.4041(3) 0.0633(5) 0.121(5) Uani 1 1 d D . . . .
H4A_5 H 0.715033 0.395378 0.028181 0.181 Uiso 1 1 calc R U . . .
H4B_5 H 0.657982 0.398125 0.064814 0.181 Uiso 1 1 calc R U . . .
H4C_5 H 0.702902 0.423890 0.057969 0.181 Uiso 1 1 calc R U . . .
C3_5 C 0.7640(9) 0.36611(16) 0.1262(6) 0.123(5) Uani 1 1 d D . . . .
H3A_5 H 0.768965 0.359570 0.086020 0.185 Uiso 1 1 calc R U . . .
H3B_5 H 0.804787 0.361728 0.158966 0.185 Uiso 1 1 calc R U . . .
H3C_5 H 0.725014 0.357318 0.135454 0.185 Uiso 1 1 calc R U . . .
O1_6 O 0.6773(4) 0.60023(16) 0.9299(3) 0.094(2) Uani 1 1 d D . . . .
C1_6 C 0.6528(6) 0.5808(2) 0.9648(5) 0.111(4) Uani 1 1 d D . . . .
H1A_6 H 0.691424 0.570467 0.990603 0.133 Uiso 1 1 calc R U . . .
H1B_6 H 0.623735 0.567813 0.935711 0.133 Uiso 1 1 calc R U . . .
C2_6 C 0.6132(6) 0.5925(2) 1.0065(5) 0.114(4) Uani 1 1 d D . . . .
H2_6 H 0.645356 0.604088 1.037677 0.136 Uiso 1 1 calc R U . . .
C4_6 C 0.5656(7) 0.6118(3) 0.9636(7) 0.140(6) Uani 1 1 d D . . . .
H4A_6 H 0.536907 0.620764 0.986464 0.210 Uiso 1 1 calc R U . . .
H4B_6 H 0.591704 0.625519 0.948045 0.210 Uiso 1 1 calc R U . . .
H4C_6 H 0.537462 0.601653 0.928444 0.210 Uiso 1 1 calc R U . . .
C3_6 C 0.5899(9) 0.5705(3) 1.0432(6) 0.141(6) Uani 1 1 d D . . . .
H3A_6 H 0.564300 0.578568 1.070023 0.212 Uiso 1 1 calc R U . . .
H3B_6 H 0.561211 0.557638 1.014340 0.212 Uiso 1 1 calc R U . . .
H3C_6 H 0.629203 0.560858 1.068856 0.212 Uiso 1 1 calc R U . . .
O1_7 O 0.8125(3) 0.41583(15) 0.6107(4) 0.106(3) Uani 1 1 d D . . . .
C1_7 C 0.8078(6) 0.39528(17) 0.5658(5) 0.128(6) Uani 1 1 d D . . . .
H1A_7 H 0.850908 0.393899 0.554001 0.154 Uiso 1 1 calc R U . . .
H1B_7 H 0.771709 0.399733 0.528001 0.154 Uiso 1 1 calc R U . . .
C2_7 C 0.7925(7) 0.3687(2) 0.5924(6) 0.142(5) Uiso 1 1 d D . . . .
H2_7 H 0.833304 0.363007 0.625482 0.170 Uiso 1 1 calc R U . . .
C4_7 C 0.7345(7) 0.3715(4) 0.6218(7) 0.144(5) Uiso 1 1 d D . . . .
H4A_7 H 0.725627 0.353921 0.638685 0.215 Uiso 1 1 calc R U . . .
H4B_7 H 0.745919 0.384903 0.655461 0.215 Uiso 1 1 calc R U . . .
H4C_7 H 0.694169 0.377481 0.590250 0.215 Uiso 1 1 calc R U . . .
C3_7 C 0.7799(14) 0.3479(4) 0.5408(9) 0.214(10) Uiso 1 1 d D . . . .
H3A_7 H 0.769703 0.330354 0.556759 0.321 Uiso 1 1 calc R U . . .
H3B_7 H 0.741606 0.353737 0.506759 0.321 Uiso 1 1 calc R U . . .
H3C_7 H 0.820092 0.346256 0.525230 0.321 Uiso 1 1 calc R U . . .
O1_8 O 0.8797(4) 0.71605(17) 0.3035(5) 0.139(4) Uani 1 1 d D . . . .
C1_8 C 0.8871(10) 0.7153(3) 0.2423(6) 0.149(6) Uiso 1 1 d D . . . .
C2_8 C 0.8977(8) 0.7421(3) 0.2140(9) 0.174(7) Uiso 1 1 d D . . . .
C4_8 C 0.9624(11) 0.7519(6) 0.2580(12) 0.251(13) Uiso 1 1 d D . . . .
C3_8 C 0.8423(9) 0.7614(4) 0.2187(10) 0.181(7) Uiso 1 1 d D . . . .
O1_9 O 0.9156(4) 0.56461(17) 0.7727(4) 0.103(2) Uani 1 1 d D . . . .
C1_9 C 0.9107(6) 0.5793(2) 0.8256(4) 0.124(5) Uani 1 1 d D . . . .
H1A_9 H 0.866662 0.588689 0.814767 0.148 Uiso 1 1 calc R U . . .
H1B_9 H 0.945933 0.593514 0.833303 0.148 Uiso 1 1 calc R U . . .
C2_9 C 0.9169(8) 0.5647(3) 0.8862(5) 0.180(8) Uani 1 1 d D U . . .
H2_9 H 0.882588 0.549858 0.875807 0.216 Uiso 1 1 calc R U . . .
C3_9 C 0.9836(9) 0.5502(5) 0.9076(9) 0.227(12) Uani 1 1 d D U . . .
H3A_9 H 0.986103 0.540911 0.947151 0.341 Uiso 1 1 calc R U . . .
H3B_9 H 0.987647 0.536828 0.876191 0.341 Uiso 1 1 calc R U . . .
H3C_9 H 1.020389 0.563390 0.913499 0.341 Uiso 1 1 calc R U . . .
C4_9 C 0.9021(13) 0.5792(5) 0.9410(7) 0.225(11) Uani 1 1 d D U . . .
H4A_9 H 0.908651 0.566577 0.976255 0.337 Uiso 1 1 calc R U . . .
H4B_9 H 0.932632 0.594652 0.952879 0.337 Uiso 1 1 calc R U . . .
H4C_9 H 0.855345 0.585595 0.929553 0.337 Uiso 1 1 calc R U . . .
O1_10 O 1.0426(5) 0.5868(3) 0.2425(5) 0.166(5) Uani 1 1 d D . . . .
C1_10 C 1.0362(10) 0.5602(3) 0.2183(6) 0.150(6) Uiso 1 1 d D . . . .
H1A_10 H 0.993151 0.552414 0.222040 0.180 Uiso 1 1 calc R U . . .
H1B_10 H 1.073274 0.548944 0.243470 0.180 Uiso 1 1 calc R U . . .
C2_10 C 1.0380(10) 0.5591(4) 0.1512(7) 0.190(8) Uiso 1 1 d D . . . .
H2_10 H 0.997443 0.568857 0.125842 0.228 Uiso 1 1 calc R U . . .
C3_10 C 1.0372(16) 0.5307(4) 0.1257(12) 0.243(12) Uiso 1 1 d D . . . .
H3A_10 H 1.038420 0.531502 0.081981 0.365 Uiso 1 1 calc R U . . .
H3B_10 H 1.076536 0.520641 0.149869 0.365 Uiso 1 1 calc R U . . .
H3C_10 H 0.995925 0.521375 0.128541 0.365 Uiso 1 1 calc R U . . .
C4_10 C 1.0996(10) 0.5719(5) 0.1380(11) 0.217(10) Uiso 1 1 d D . . . .
H4A_10 H 1.096812 0.570248 0.093495 0.325 Uiso 1 1 calc R U . . .
H4B_10 H 1.101798 0.591086 0.149698 0.325 Uiso 1 1 calc R U . . .
H4C_10 H 1.140151 0.562544 0.162213 0.325 Uiso 1 1 calc R U . . .
C1R_11 C 0.7916(8) 0.4911(3) 0.9726(7) 0.110(5) Uani 0.748(12) 1 d D . P E 1
CL1_11 Cl 0.7130(4) 0.49612(18) 0.9865(4) 0.247(4) Uani 0.748(12) 1 d D . P E 1
CL2_11 Cl 0.8043(5) 0.46115(14) 1.0077(4) 0.247(4) Uani 0.748(12) 1 d D . P E 1
CL3_11 Cl 0.8332(5) 0.51013(16) 1.0292(4) 0.247(4) Uani 0.748(12) 1 d D . P E 1
O111_11 O 0.8084(9) 0.5243(3) 1.0228(8) 0.034(5) Uiso 0.252(12) 1 d . . P E 2
C1R_12 C 0.1810(14) 0.6570(5) 0.6267(14) 0.20(3) Uiso 0.282(9) 1 d D . P D 1
CL1_12 Cl 0.2329(6) 0.6310(2) 0.6130(5) 0.107(4) Uiso 0.282(9) 1 d D . P D 1
CL2_12 Cl 0.2292(18) 0.6814(2) 0.6001(9) 0.267(14) Uiso 0.282(9) 1 d D . P D 1
CL3_12 Cl 0.2291(18) 0.6609(4) 0.7028(7) 0.281(16) Uiso 0.282(9) 1 d D . P D 1
CL1_13 Cl 0.1530(6) 0.6884(4) 0.6820(12) 0.463(15) Uiso 0.718(9) 1 d D . P D 2
CL2_13 Cl 0.0307(6) 0.6886(3) 0.6794(6) 0.258(5) Uiso 0.718(9) 1 d D . P D 2
CL3_13 Cl 0.0823(11) 0.7293(3) 0.6429(13) 0.544(19) Uiso 0.718(9) 1 d D . P D 2
C1R_13 C 0.0763(13) 0.6944(6) 0.6259(11) 0.34(3) Uiso 0.718(9) 1 d D . P D 2
C1R_14 C 0.8882(9) 0.8330(4) 0.3105(8) 0.134(7) Uiso 0.702(5) 1 d D . P A 1
CL1_14 Cl 0.9698(7) 0.8282(3) 0.3261(8) 0.348(9) Uiso 0.702(5) 1 d D . P A 1
CL2_14 Cl 0.8698(8) 0.8033(3) 0.3423(9) 0.389(10) Uiso 0.702(5) 1 d D . P A 1
CL3_14 Cl 0.8928(9) 0.8510(3) 0.3807(8) 0.371(10) Uiso 0.702(5) 1 d D . P A 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
NA1 0.076(3) 0.065(2) 0.094(3) -0.0023(18) 0.012(2) -0.0026(17)
C1A 0.059(7) 0.097(10) 0.143(12) -0.019(8) 0.014(7) -0.007(6)
C2A 0.055(8) 0.064(9) 0.34(3) -0.008(11) 0.013(11) 0.005(6)
C3A 0.086(10) 0.054(9) 0.38(3) -0.040(13) -0.002(14) 0.025(7)
C4A 0.091(10) 0.082(10) 0.232(19) -0.058(10) 0.015(11) 0.013(8)
C5A 0.082(8) 0.082(9) 0.136(12) -0.023(8) 0.020(8) -0.003(6)
C9A 0.058(6) 0.071(8) 0.121(10) -0.008(7) 0.017(6) -0.018(5)
N2A 0.035(4) 0.068(5) 0.137(8) -0.031(5) 0.003(4) -0.014(4)
C8A 0.052(6) 0.093(8) 0.079(7) -0.001(6) 0.007(5) -0.021(5)
C7A 0.069(7) 0.108(9) 0.090(8) -0.032(7) 0.008(6) -0.025(6)
C6A 0.081(9) 0.148(14) 0.191(16) -0.117(13) 0.055(10) -0.053(9)
C10A 0.063(6) 0.051(6) 0.073(7) -0.004(5) 0.000(5) -0.016(4)
C11A 0.039(5) 0.055(6) 0.082(6) 0.001(5) -0.002(4) -0.012(4)
C12A 0.045(5) 0.069(7) 0.082(6) 0.003(5) 0.001(4) -0.009(4)
C13A 0.046(5) 0.064(7) 0.112(9) 0.021(6) 0.000(5) -0.005(4)
C14A 0.045(5) 0.057(6) 0.087(7) 0.002(5) 0.000(5) -0.003(4)
C15A 0.035(5) 0.057(6) 0.074(6) 0.010(5) -0.004(4) -0.002(4)
C19A 0.038(5) 0.049(5) 0.071(6) 0.005(4) -0.011(4) -0.007(4)
N4A 0.041(4) 0.058(5) 0.075(5) 0.004(4) 0.001(4) -0.004(3)
C18A 0.038(5) 0.057(6) 0.083(7) -0.001(5) -0.007(4) -0.009(4)
C17A 0.043(5) 0.060(6) 0.069(6) -0.001(5) -0.002(4) -0.007(4)
C16A 0.040(5) 0.061(6) 0.089(7) -0.004(5) -0.010(4) -0.003(4)
C20A 0.055(6) 0.066(7) 0.075(7) 0.015(5) -0.006(5) -0.007(4)
C21A 0.052(5) 0.058(6) 0.087(7) 0.006(5) 0.006(5) -0.004(4)
C22A 0.092(8) 0.053(6) 0.089(7) 0.012(5) 0.009(6) -0.011(5)
C23A 0.100(8) 0.062(7) 0.088(8) 0.022(6) 0.007(6) -0.005(5)
C24A 0.074(7) 0.058(6) 0.109(9) 0.014(6) 0.001(6) -0.013(5)
C25A 0.059(6) 0.049(6) 0.097(8) 0.009(5) -0.005(5) -0.003(4)
C26A 0.054(6) 0.048(6) 0.115(9) 0.003(6) 0.002(5) -0.004(4)
C27A 0.080(7) 0.063(7) 0.105(9) -0.006(6) 0.026(6) -0.010(5)
C28A 0.063(6) 0.045(6) 0.088(7) -0.002(5) 0.012(5) -0.005(4)
C29A 0.048(5) 0.067(7) 0.092(8) 0.010(5) 0.003(5) -0.005(4)
C30A 0.069(7) 0.058(7) 0.110(9) -0.013(6) 0.022(6) -0.014(5)
C31A 0.046(5) 0.067(7) 0.078(7) -0.009(5) 0.002(4) -0.012(4)
C32A 0.075(7) 0.055(6) 0.102(8) -0.021(6) 0.011(6) -0.014(5)
C33A 0.071(7) 0.072(8) 0.079(7) -0.020(5) 0.013(5) -0.014(5)
C34A 0.061(6) 0.080(8) 0.068(6) -0.019(5) 0.006(5) -0.004(5)
C35A 0.044(5) 0.075(7) 0.071(7) -0.006(5) -0.006(4) -0.013(4)
C36A 0.048(5) 0.077(7) 0.068(7) -0.006(5) -0.008(5) -0.004(4)
C37A 0.051(6) 0.059(7) 0.080(7) -0.008(5) -0.005(5) -0.003(4)
C38A 0.062(6) 0.075(7) 0.065(7) -0.002(5) 0.001(5) -0.007(5)
C39A 0.086(7) 0.080(8) 0.079(7) -0.012(6) 0.025(6) -0.015(6)
C40A 0.057(6) 0.109(10) 0.071(7) 0.017(7) -0.017(5) -0.022(6)
C41A 0.046(6) 0.049(6) 0.122(9) -0.025(6) -0.003(5) -0.008(4)
C42A 0.057(6) 0.104(9) 0.103(9) 0.015(7) 0.007(6) -0.003(5)
C52A 0.060(7) 0.078(8) 0.141(12) -0.031(8) 0.009(7) -0.005(5)
C53A 0.053(6) 0.104(9) 0.098(9) -0.025(7) 0.007(6) -0.003(5)
C54A 0.051(6) 0.110(10) 0.099(9) -0.022(7) 0.005(5) 0.000(6)
C55A 0.051(6) 0.122(10) 0.084(8) -0.017(7) 0.001(5) -0.005(6)
C56A 0.048(6) 0.104(9) 0.096(8) -0.009(7) -0.005(5) -0.003(5)
C57A 0.047(6) 0.102(9) 0.107(9) 0.023(7) -0.009(6) -0.006(6)
C58A 0.061(7) 0.089(8) 0.102(9) -0.002(7) -0.004(6) -0.002(5)
C59A 0.042(6) 0.071(8) 0.132(10) -0.027(7) -0.001(6) 0.002(5)
C60A 0.034(5) 0.105(9) 0.094(8) -0.028(7) -0.005(5) -0.003(5)
C61A 0.033(5) 0.078(7) 0.104(8) -0.010(6) -0.003(5) -0.009(5)
C62A 0.040(6) 0.129(12) 0.108(9) -0.022(8) -0.006(6) -0.004(6)
N34A 0.031(4) 0.141(7) 0.132(7) 0.006(5) -0.001(5) -0.006(5)
C63A 0.034(5) 0.135(7) 0.104(7) -0.001(7) 0.002(5) -0.012(6)
C64A 0.053(7) 0.198(11) 0.086(7) 0.003(6) -0.008(6) 0.006(7)
C65A 0.054(7) 0.242(12) 0.096(8) 0.003(8) -0.007(6) -0.004(10)
C66A 0.062(8) 0.214(11) 0.134(9) 0.016(8) 0.007(8) -0.041(10)
C71A 0.055(7) 0.152(8) 0.152(9) 0.029(7) 0.019(8) -0.003(8)
C70A 0.068(8) 0.155(8) 0.155(11) 0.025(8) 0.007(8) -0.012(9)
C69A 0.075(9) 0.180(12) 0.244(17) 0.091(11) 0.009(12) -0.021(10)
C68A 0.080(10) 0.257(14) 0.229(17) 0.146(15) 0.027(14) 0.006(14)
C67A 0.078(10) 0.294(16) 0.171(12) 0.069(12) -0.004(10) -0.048(15)
N1A 0.048(6) 0.088(9) 0.238(16) 0.040(10) -0.006(7) 0.002(5)
N3A 0.045(4) 0.060(5) 0.072(5) 0.001(4) 0.004(3) -0.007(3)
N5A 0.060(5) 0.043(5) 0.080(5) 0.001(4) 0.002(4) -0.008(3)
N6A 0.051(5) 0.065(5) 0.091(6) 0.007(4) 0.004(4) -0.004(3)
N7A 0.051(4) 0.050(5) 0.094(6) -0.012(4) 0.010(4) -0.007(3)
N8A 0.046(4) 0.052(5) 0.078(5) -0.006(4) 0.002(3) 0.001(3)
N9A 0.050(4) 0.061(5) 0.081(5) -0.001(4) 0.003(4) 0.003(3)
N10A 0.051(4) 0.059(5) 0.068(5) 0.005(4) -0.003(4) 0.000(3)
C1B 0.043(5) 0.064(6) 0.081(7) -0.004(5) -0.006(5) -0.005(4)
C2B 0.046(5) 0.070(7) 0.064(6) 0.003(5) -0.006(4) -0.001(4)
C3B 0.030(5) 0.075(7) 0.084(7) 0.016(5) -0.017(4) -0.002(4)
C4B 0.033(5) 0.064(6) 0.080(7) 0.004(5) -0.004(4) -0.001(4)
C8B 0.035(5) 0.066(6) 0.062(6) 0.008(5) -0.010(4) -0.003(4)
N11A 0.039(4) 0.059(5) 0.079(5) 0.007(4) -0.006(3) -0.001(3)
C7B 0.041(5) 0.053(6) 0.073(6) 0.003(5) -0.005(4) -0.001(4)
C6B 0.038(5) 0.058(6) 0.085(7) -0.003(5) -0.013(4) 0.001(4)
C5B 0.040(5) 0.062(6) 0.086(7) 0.012(5) -0.005(4) -0.005(4)
N12A 0.056(5) 0.056(5) 0.085(6) 0.012(4) 0.000(4) -0.004(3)
N13A 0.049(4) 0.053(5) 0.069(5) -0.003(3) -0.001(3) -0.001(3)
C9B 0.051(5) 0.074(7) 0.054(5) -0.007(5) 0.000(4) -0.008(4)
C10B 0.054(6) 0.060(6) 0.088(8) -0.006(5) -0.016(5) -0.006(4)
C11B 0.054(6) 0.069(7) 0.065(6) -0.012(5) -0.008(4) -0.011(4)
C12B 0.047(5) 0.068(6) 0.067(6) -0.010(5) 0.002(4) -0.010(4)
C16B 0.033(5) 0.064(6) 0.071(6) -0.005(5) -0.008(4) -0.002(4)
N14A 0.044(4) 0.063(5) 0.073(5) -0.007(4) -0.005(3) -0.004(3)
C15B 0.057(6) 0.054(6) 0.067(6) 0.000(5) -0.004(4) -0.005(4)
C14B 0.065(6) 0.081(8) 0.068(6) 0.000(5) 0.005(5) -0.012(5)
C13B 0.055(6) 0.065(7) 0.077(6) -0.014(5) 0.002(5) 0.001(4)
N15A 0.058(5) 0.057(5) 0.069(5) -0.009(4) 0.006(4) -0.006(3)
N16A 0.054(5) 0.065(5) 0.075(5) -0.009(4) 0.004(4) -0.003(3)
N17A 0.054(4) 0.062(5) 0.070(5) -0.001(4) -0.001(4) -0.003(3)
N18A 0.059(5) 0.064(5) 0.064(5) -0.002(4) 0.000(4) -0.009(3)
N19A 0.056(5) 0.060(5) 0.086(6) -0.002(4) 0.013(4) -0.004(3)
N20A 0.057(5) 0.065(5) 0.091(6) 0.004(4) 0.007(4) -0.003(4)
N21A 0.088(6) 0.088(7) 0.108(7) 0.026(5) 0.038(5) 0.017(5)
N22A 0.069(6) 0.093(7) 0.106(7) 0.020(5) 0.025(5) -0.001(5)
C30B 0.064(7) 0.095(9) 0.098(9) 0.022(7) 0.009(6) 0.005(6)
C31B 0.087(8) 0.085(7) 0.088(8) 0.012(6) 0.011(6) 0.010(6)
C32B 0.066(7) 0.109(10) 0.078(7) 0.020(7) 0.005(5) 0.002(6)
C33B 0.053(6) 0.089(8) 0.082(7) 0.008(6) -0.002(5) -0.001(5)
C37B 0.067(7) 0.084(8) 0.090(8) 0.022(6) -0.004(6) 0.003(5)
N23A 0.057(5) 0.090(7) 0.094(6) 0.021(5) 0.003(4) -0.005(4)
C36B 0.047(6) 0.088(8) 0.084(7) 0.021(6) -0.014(5) -0.006(5)
C35B 0.062(7) 0.104(9) 0.077(7) 0.014(6) 0.009(5) -0.011(6)
C34B 0.056(6) 0.116(10) 0.086(8) 0.013(7) -0.005(6) -0.007(6)
N24A 0.071(5) 0.066(5) 0.085(6) 0.011(5) 0.002(5) -0.011(4)
N26A 0.040(4) 0.062(5) 0.110(7) -0.009(5) -0.011(4) -0.006(3)
C44B 0.038(5) 0.071(7) 0.107(8) 0.013(6) -0.003(5) -0.007(4)
C43B 0.037(5) 0.052(6) 0.150(11) 0.000(6) -0.006(6) 0.000(4)
C42B 0.042(6) 0.063(8) 0.143(11) 0.017(7) -0.016(6) 0.006(5)
C41B 0.038(5) 0.063(7) 0.130(10) 0.013(7) -0.007(5) -0.009(4)
C45B 0.038(5) 0.063(7) 0.091(7) 0.021(6) -0.012(5) -0.011(4)
N25A 0.043(4) 0.065(5) 0.108(7) 0.002(5) -0.011(4) -0.011(4)
C38B 0.042(5) 0.103(9) 0.083(7) 0.030(7) -0.015(5) -0.028(5)
C39B 0.047(6) 0.087(8) 0.119(9) 0.038(8) -0.016(6) -0.008(5)
C40B 0.042(6) 0.077(8) 0.125(10) 0.027(7) -0.010(6) -0.008(5)
N27A 0.055(5) 0.070(6) 0.095(6) -0.020(4) -0.004(4) -0.008(4)
N28A 0.048(4) 0.070(6) 0.082(6) -0.002(4) -0.003(4) 0.001(4)
N29A 0.052(5) 0.076(6) 0.081(5) 0.004(4) 0.006(4) -0.001(4)
N30A 0.047(5) 0.064(5) 0.121(7) -0.004(5) 0.005(4) -0.002(4)
C43A 0.062(7) 0.080(8) 0.113(9) 0.023(7) 0.019(6) 0.010(5)
C44A 0.050(7) 0.123(11) 0.170(13) 0.055(10) -0.003(7) 0.001(6)
C45A 0.054(7) 0.052(7) 0.26(2) 0.057(11) -0.011(9) -0.006(5)
C46A 0.080(8) 0.078(9) 0.140(11) 0.023(9) -0.003(8) -0.013(6)
C51A 0.066(7) 0.077(8) 0.113(9) -0.008(7) 0.015(6) -0.007(5)
C50A 0.049(6) 0.049(7) 0.191(14) -0.011(8) 0.016(7) -0.004(4)
C49A 0.064(8) 0.106(11) 0.199(15) -0.023(10) 0.030(8) -0.005(7)
C48A 0.086(9) 0.057(8) 0.234(19) -0.014(10) 0.001(11) 0.003(6)
C47A 0.070(8) 0.077(9) 0.227(19) 0.008(11) -0.007(10) -0.004(6)
N31A 0.071(6) 0.080(6) 0.127(8) -0.024(6) 0.027(5) -0.011(4)
N32A 0.056(5) 0.082(6) 0.098(6) -0.018(5) 0.000(4) -0.005(4)
N33A 0.051(5) 0.083(6) 0.099(7) -0.019(5) 0.006(5) -0.008(4)
N35A 0.070(8) 0.098(9) 0.264(19) 0.049(11) -0.010(10) 0.009(7)
O1A 0.063(5) 0.145(8) 0.192(10) 0.061(8) 0.000(6) 0.000(5)
O2A 0.129(8) 0.103(7) 0.134(8) 0.006(5) 0.009(6) 0.014(6)
O3A 0.070(4) 0.096(5) 0.081(5) -0.011(4) 0.013(3) -0.030(4)
O4A 0.097(5) 0.073(4) 0.076(5) 0.010(3) 0.026(4) -0.006(3)
O5A 0.150(8) 0.072(5) 0.112(6) 0.002(4) 0.050(5) 0.018(5)
O6A 0.077(5) 0.089(5) 0.080(5) -0.010(4) 0.010(4) -0.003(3)
O7A 0.070(4) 0.064(5) 0.095(5) -0.002(3) 0.002(3) -0.008(3)
O8A 0.112(6) 0.082(5) 0.076(5) -0.002(4) 0.027(4) -0.016(4)
O9A 0.107(6) 0.094(5) 0.085(5) 0.008(4) 0.021(4) -0.011(4)
O10A 0.094(5) 0.101(5) 0.091(5) 0.024(4) 0.008(4) -0.016(4)
O11A 0.059(4) 0.080(5) 0.139(7) -0.021(5) 0.005(4) 0.000(3)
O12A 0.097(6) 0.116(6) 0.102(6) 0.022(5) 0.027(5) 0.001(4)
O13A 0.086(6) 0.099(6) 0.143(7) -0.035(5) 0.021(5) 0.010(4)
O14A 0.070(5) 0.106(6) 0.125(6) -0.025(5) 0.012(4) 0.002(4)
O15A 0.142(10) 0.117(8) 0.207(12) -0.002(8) 0.024(9) 0.010(7)
O16A 0.071(7) 0.144(11) 0.320(19) 0.008(11) -0.005(8) 0.009(7)
C17B 0.056(6) 0.056(6) 0.083(7) -0.010(5) 0.005(5) -0.008(4)
C18B 0.102(8) 0.075(7) 0.067(6) -0.006(5) 0.013(6) -0.024(6)
C19B 0.103(9) 0.068(7) 0.091(8) -0.010(6) 0.025(6) -0.018(6)
C20B 0.054(6) 0.061(6) 0.094(7) -0.006(5) 0.003(5) -0.015(4)
C21B 0.041(5) 0.060(6) 0.089(7) 0.001(5) 0.001(4) -0.006(4)
C22B 0.075(7) 0.058(6) 0.089(7) -0.004(6) 0.010(5) -0.005(5)
C23B 0.077(7) 0.064(7) 0.098(8) 0.013(6) 0.005(6) 0.000(5)
C24B 0.069(7) 0.066(7) 0.091(8) -0.004(5) 0.003(5) -0.006(5)
C25B 0.056(6) 0.053(6) 0.088(7) 0.002(5) -0.006(5) -0.002(4)
C26B 0.054(5) 0.051(6) 0.075(6) -0.007(5) 0.000(4) -0.003(4)
C27B 0.095(8) 0.067(7) 0.092(8) -0.004(6) 0.011(6) 0.000(5)
C28B 0.092(8) 0.061(7) 0.091(8) -0.005(5) 0.014(6) -0.007(5)
C29B 0.064(6) 0.065(7) 0.082(7) -0.003(5) 0.008(5) -0.004(4)
C46B 0.051(6) 0.070(7) 0.089(8) -0.009(6) -0.007(5) -0.009(4)
C47B 0.064(6) 0.080(7) 0.075(7) -0.014(6) 0.006(5) -0.007(5)
C48B 0.051(6) 0.104(10) 0.112(9) -0.046(8) -0.002(6) -0.001(5)
C49B 0.048(6) 0.105(9) 0.102(8) -0.011(6) 0.003(5) -0.003(5)
C50B 0.041(5) 0.079(7) 0.075(7) -0.006(6) -0.007(4) -0.001(4)
O2W 0.068(4) 0.085(5) 0.138(6) -0.001(4) 0.021(4) 0.005(4)
O1W 0.074(5) 0.073(4) 0.116(5) 0.006(4) 0.020(4) 0.006(3)
O4W 0.109(7) 0.123(7) 0.182(10) 0.028(7) -0.023(7) -0.019(6)
O5W 0.107(6) 0.104(6) 0.134(7) 0.001(5) 0.021(5) -0.012(5)
O3W 0.098(7) 0.162(10) 0.222(12) 0.051(9) 0.024(7) 0.001(6)
O6W 0.076(5) 0.076(4) 0.129(6) -0.002(4) 0.017(4) -0.004(3)
CL4 0.095(3) 0.150(3) 0.204(4) 0.025(3) 0.007(3) -0.001(2)
C2R 0.060(7) 0.111(10) 0.148(12) -0.025(8) 0.000(7) 0.000(6)
C3R 0.075(8) 0.109(10) 0.134(11) -0.032(8) 0.007(8) -0.016(7)
C4R 0.090(10) 0.168(14) 0.166(14) -0.061(13) -0.015(9) -0.047(10)
C5R 0.084(10) 0.137(13) 0.182(15) -0.010(11) -0.025(10) -0.011(9)
C6R 0.090(9) 0.122(12) 0.193(16) -0.050(12) -0.001(11) 0.011(8)
C7R 0.070(8) 0.153(13) 0.173(13) -0.039(11) 0.009(8) 0.002(9)
S1C 0.085(2) 0.047(2) 0.067(2) -0.0187(16) -0.0003(17) 0.0022(16)
O3C 0.226(15) 0.061(6) 0.074(7) -0.013(5) 0.023(8) 0.003(7)
C1C 0.102(9) 0.119(18) 0.22(3) 0.065(19) 0.054(18) 0.040(13)
F1C 0.152(12) 0.110(10) 0.30(2) 0.026(10) 0.075(12) 0.065(9)
O1C 0.152(10) 0.048(5) 0.093(7) -0.008(5) 0.041(7) 0.014(5)
O2C 0.107(8) 0.083(7) 0.086(7) -0.015(5) -0.007(6) 0.026(6)
F2C 0.124(10) 0.108(9) 0.222(15) 0.021(9) -0.014(10) -0.025(7)
F3C 0.214(16) 0.124(10) 0.222(15) 0.013(10) 0.112(13) -0.023(9)
C1AA 0.018(5) 0.043(6) 0.039(6) 0.003(4) -0.004(4) -0.005(4)
CL1A 0.131(4) 0.130(4) 0.123(4) -0.023(3) 0.014(3) -0.037(3)
CL2A 0.083(3) 0.111(3) 0.091(3) -0.014(2) -0.008(2) -0.007(2)
CL3A 0.085(4) 0.157(5) 0.194(6) -0.041(4) -0.021(3) 0.027(3)
CL1B 0.182(4) 0.096(2) 0.192(4) 0.047(2) 0.070(3) 0.009(2)
CL2B 0.212(5) 0.106(3) 0.155(4) 0.031(2) 0.052(3) 0.024(3)
CL3B 0.164(5) 0.126(3) 0.300(7) 0.050(4) -0.009(4) -0.049(3)
C1BB 0.093(9) 0.112(10) 0.153(13) 0.034(9) 0.002(8) -0.001(8)
O1_1 0.102(7) 0.115(7) 0.161(9) -0.060(6) 0.029(6) -0.020(5)
C1_1 0.111(11) 0.157(13) 0.097(10) -0.030(9) 0.028(8) -0.024(9)
O1_2 0.066(4) 0.060(4) 0.078(4) -0.012(3) 0.014(3) -0.006(3)
C1_2 0.068(7) 0.074(7) 0.108(9) -0.023(6) 0.006(6) -0.012(5)
C2_2 0.081(8) 0.096(9) 0.168(13) -0.050(9) 0.010(8) -0.011(7)
C4_2 0.146(16) 0.174(17) 0.24(2) -0.101(16) 0.068(15) -0.087(13)
C3_2 0.121(12) 0.167(15) 0.191(16) -0.113(13) 0.058(11) -0.040(10)
O1_3 0.095(5) 0.042(4) 0.121(6) 0.005(4) 0.003(4) -0.002(3)
C1_3 0.096(9) 0.061(7) 0.154(12) -0.002(7) 0.008(8) -0.005(6)
C2_3 0.108(10) 0.063(8) 0.179(14) 0.002(8) -0.009(9) 0.001(7)
C4_3 0.19(2) 0.081(10) 0.26(2) -0.038(12) -0.001(16) 0.026(10)
C3_3 0.145(13) 0.077(9) 0.171(14) 0.042(8) 0.029(11) -0.012(8)
O1_4 0.070(4) 0.074(4) 0.073(4) 0.023(3) 0.005(3) 0.001(3)
C1_4 0.061(6) 0.102(8) 0.084(7) 0.038(6) 0.006(5) 0.006(5)
C2_4 0.091(9) 0.113(9) 0.091(8) 0.022(7) 0.000(6) -0.004(7)
C4_4 0.102(10) 0.153(12) 0.103(10) 0.050(8) 0.011(8) -0.012(8)
C3_4 0.093(10) 0.163(13) 0.142(12) 0.064(10) 0.025(8) 0.063(9)
O1_5 0.072(4) 0.058(4) 0.087(5) -0.016(3) 0.008(3) -0.004(3)
C1_5 0.076(7) 0.065(7) 0.092(8) -0.012(5) -0.006(5) -0.005(5)
C2_5 0.099(9) 0.080(8) 0.095(8) -0.026(6) 0.007(7) 0.001(6)
C4_5 0.135(12) 0.092(9) 0.118(10) -0.029(7) 0.003(9) 0.005(8)
C3_5 0.162(14) 0.098(10) 0.101(9) -0.023(7) 0.017(9) 0.014(8)
O1_6 0.079(5) 0.115(6) 0.081(5) 0.020(4) 0.007(4) -0.007(4)
C1_6 0.104(9) 0.135(11) 0.085(8) 0.014(8) 0.010(7) -0.030(8)
C2_6 0.131(12) 0.118(10) 0.096(9) -0.012(8) 0.037(9) -0.039(9)
C4_6 0.096(11) 0.155(14) 0.170(15) -0.028(12) 0.037(10) -0.020(10)
C3_6 0.162(14) 0.158(13) 0.117(11) -0.043(10) 0.061(10) -0.077(11)
O1_7 0.049(4) 0.058(5) 0.198(9) 0.023(5) 0.007(4) -0.006(3)
C1_7 0.060(7) 0.053(7) 0.255(18) 0.005(9) 0.013(9) -0.002(5)
O1_8 0.077(6) 0.090(6) 0.231(12) 0.040(6) 0.006(6) 0.002(4)
O1_9 0.085(5) 0.136(7) 0.085(6) 0.006(5) 0.015(4) 0.008(4)
C1_9 0.068(8) 0.193(15) 0.106(11) 0.009(10) 0.016(7) 0.004(8)
C2_9 0.149(16) 0.31(3) 0.085(10) 0.005(13) 0.032(10) 0.060(16)
C3_9 0.16(2) 0.37(3) 0.133(15) 0.091(18) 0.007(13) 0.02(2)
C4_9 0.22(2) 0.33(3) 0.120(15) 0.006(17) 0.042(15) 0.03(2)
O1_10 0.065(6) 0.289(16) 0.127(8) 0.020(9) -0.006(5) 0.009(7)
C1R_11 0.124(14) 0.095(11) 0.109(12) -0.015(9) 0.028(11) 0.010(10)
CL1_11 0.329(9) 0.222(6) 0.184(5) 0.025(4) 0.056(5) -0.065(5)
CL2_11 0.329(9) 0.222(6) 0.184(5) 0.025(4) 0.056(5) -0.065(5)
CL3_11 0.329(9) 0.222(6) 0.184(5) 0.025(4) 0.056(5) -0.065(5)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
NA1 O2W 2.330(8) . ?
NA1 O1W 2.344(8) . ?
NA1 N19A 2.586(8) . ?
NA1 N18A 2.625(8) . ?
NA1 N17A 2.701(8) . ?
C1A C2A 1.3900 . ?
C1A C9A 1.3900 . ?
C1A N1A 1.614(19) . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C9A 1.3900 . ?
C5A C6A 1.3900 . ?
C9A N2A 1.3900 . ?
N2A C8A 1.3900 . ?
C8A C7A 1.3900 . ?
C8A C10A 1.410(11) . ?
C7A C6A 1.3900 . ?
C7A H7A 0.9500 . ?
C6A O1_1 1.632(11) . ?
C10A O3A 1.290(11) . ?
C10A N3A 1.414(12) . ?
C11A N3A 1.403(12) . ?
C11A C12A 1.405(13) . ?
C11A C19A 1.503(13) . ?
C12A C13A 1.408(14) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.466(14) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.431(12) . ?
C14A H14A 0.9500 . ?
C15A C19A 1.436(12) . ?
C15A C16A 1.518(14) . ?
C19A N4A 1.371(11) . ?
N4A C18A 1.397(12) . ?
C18A C17A 1.441(13) . ?
C18A C20A 1.557(13) . ?
C17A C16A 1.374(13) . ?
C17A H17A 0.9500 . ?
C16A O1_2 1.400(11) . ?
C20A O4A 1.252(2) . ?
C20A N5A 1.396(11) . ?
C21A N5A 1.383(11) . ?
C21A C22A 1.478(14) . ?
C21A C29A 1.530(15) . ?
C22A C23A 1.403(14) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.389(16) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.530(15) . ?
C24A H24A 0.9500 . ?
C25A C29A 1.416(13) . ?
C25A C26A 1.478(15) . ?
C26A O1_3 1.357(12) . ?
C26A C27A 1.447(15) . ?
C27A C28A 1.448(14) . ?
C27A H27A 0.9500 . ?
C28A N6A 1.395(12) . ?
C28A C30A 1.5005(11) . ?
C29A N6A 1.471(13) . ?
C30A O5A 1.291(12) . ?
C30A N7A 1.390(12) . ?
C31A N8A 1.329(11) . ?
C31A C32A 1.497(14) . ?
C31A N7A 1.500(12) . ?
C32A C33A 1.457(15) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.331(14) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.480(14) . ?
C34A H34A 0.9500 . ?
C35A N9A 1.415(12) . ?
C35A N8A 1.420(12) . ?
C36A O6A 1.265(12) . ?
C36A N9A 1.412(13) . ?
C36A C1B 1.552(14) . ?
C37A O7A 1.261(10) . ?
C37A N12A 1.421(12) . ?
C37A C9B 1.5003(11) . ?
C38A O8A 1.252(2) . ?
C38A N15A 1.407(11) . ?
C38A C17B 1.543(13) . ?
C39A O9A 1.251(2) . ?
C39A N21A 1.419(12) . ?
C39A C29B 1.5005(11) . ?
C40A O10A 1.296(13) . ?
C40A N24A 1.360(14) . ?
C40A C36B 1.507(16) . ?
C41A O11A 1.287(11) . ?
C41A N27A 1.384(12) . ?
C41A C44B 1.5003(11) . ?
C42A N29A 1.359(14) . ?
C42A O12A 1.377(13) . ?
C42A C43A 1.501(2) . ?
C52A O13A 1.267(14) . ?
C52A C53A 1.507(17) . ?
C52A N31A 1.515(17) . ?
C53A N32A 1.385(14) . ?
C53A C54A 1.470(17) . ?
C54A C55A 1.397(16) . ?
C54A H54A 0.9500 . ?
C55A O1_9 1.442(15) . ?
C55A C56A 1.456(16) . ?
C56A C57A 1.409(16) . ?
C56A C61A 1.503(16) . ?
C57A C58A 1.405(17) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.470(17) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.383(15) . ?
C59A H59A 0.9500 . ?
C60A C61A 1.446(15) . ?
C60A N33A 1.468(15) . ?
C61A N32A 1.338(13) . ?
C62A O14A 1.258(14) . ?
C62A N33A 1.401(15) . ?
C62A C63A 1.526(12) . ?
N34A C63A 1.3900 . ?
N34A C71A 1.3900 . ?
C63A C64A 1.3900 . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9500 . ?
C65A C66A 1.3900 . ?
C65A O1_10 1.643(13) . ?
C66A C71A 1.3900 . ?
C66A C67A 1.3900 . ?
C71A C70A 1.3900 . ?
C70A C69A 1.3900 . ?
C70A N35A 1.58(2) . ?
C69A C68A 1.3900 . ?
C69A H69A 0.9500 . ?
C68A C67A 1.3900 . ?
C68A H68A 0.9500 . ?
C67A H67A 0.9500 . ?
N1A O2A 1.263(14) . ?
N1A O1A 1.292(15) . ?
N3A H3AA 0.8800 . ?
N5A H5A 0.8800 . ?
N7A H7AA 0.8800 . ?
N9A H9A 0.8800 . ?
N10A C8B 1.356(11) . ?
N10A C1B 1.401(12) . ?
C1B C2B 1.444(13) . ?
C2B C3B 1.386(13) . ?
C2B H2B 0.9500 . ?
C3B O1_4 1.404(11) . ?
C3B C4B 1.502(14) . ?
C4B C5B 1.388(13) . ?
C4B C8B 1.492(13) . ?
C8B N11A 1.410(12) . ?
N11A C7B 1.314(11) . ?
C7B C6B 1.437(13) . ?
C7B N12A 1.491(12) . ?
C6B C5B 1.463(14) . ?
C6B H6B 0.9500 . ?
C5B H5B 0.9500 . ?
N12A H12B 0.8800 . ?
N13A C9B 1.351(11) . ?
N13A C16B 1.401(12) . ?
C9B C10B 1.482(14) . ?
C10B C11B 1.432(14) . ?
C10B H10B 0.9500 . ?
C11B O1_5 1.425(12) . ?
C11B C12B 1.439(13) . ?
C12B C13B 1.470(14) . ?
C12B C16B 1.490(13) . ?
C16B N14A 1.368(11) . ?
N14A C15B 1.375(12) . ?
C15B N15A 1.398(11) . ?
C15B C14B 1.490(14) . ?
C14B C13B 1.373(13) . ?
C14B H14B 0.9500 . ?
C13B H13B 0.9500 . ?
N15A H15A 0.8800 . ?
N16A N17A 1.351(10) . ?
N16A C17B 1.434(12) . ?
N17A C20B 1.377(12) . ?
N18A C25B 1.417(11) . ?
N18A C21B 1.426(12) . ?
N19A C26B 1.374(11) . ?
N19A N20A 1.439(11) . ?
N20A C29B 1.412(12) . ?
N21A C30B 1.467(14) . ?
N21A H21A 0.8800 . ?
N22A C30B 1.323(15) . ?
N22A C37B 1.414(14) . ?
C30B C31B 1.488(17) . ?
C31B C32B 1.375(15) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.371(16) . ?
C32B H32B 0.9500 . ?
C33B C37B 1.462(16) . ?
C33B C34B 1.489(16) . ?
C37B N23A 1.378(15) . ?
N23A C36B 1.371(13) . ?
C36B C35B 1.438(16) . ?
C35B C34B 1.389(16) . ?
C35B H35B 0.9500 . ?
C34B O1_6 1.392(15) . ?
N24A C38B 1.394(15) . ?
N24A H24B 0.8800 . ?
N26A C44B 1.371(13) . ?
N26A C45B 1.440(13) . ?
C44B C43B 1.475(14) . ?
C43B C42B 1.462(17) . ?
C43B H43B 0.9500 . ?
C42B O1_7 1.366(13) . ?
C42B C41B 1.482(18) . ?
C41B C45B 1.439(14) . ?
C41B C40B 1.479(17) . ?
C45B N25A 1.375(14) . ?
N25A C38B 1.423(14) . ?
C38B C39B 1.442(15) . ?
C39B C40B 1.364(17) . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
N27A C46B 1.488(14) . ?
N27A H27B 0.8800 . ?
N28A C50B 1.354(13) . ?
N28A C46B 1.372(12) . ?
N29A C50B 1.421(13) . ?
N29A H29A 0.8800 . ?
N30A C43A 1.3900 . ?
N30A C51A 1.3900 . ?
C43A C44A 1.3900 . ?
C44A C45A 1.3900 . ?
C44A H44A 0.9500 . ?
C45A C46A 1.3900 . ?
C45A O1_8 1.526(11) . ?
C46A C51A 1.3900 . ?
C46A C47A 1.3900 . ?
C51A C50A 1.3900 . ?
C50A C49A 1.3900 . ?
C50A N31A 1.473(12) . ?
C49A C48A 1.3900 . ?
C49A H49A 0.9500 . ?
C48A C47A 1.3900 . ?
C48A H48A 0.9500 . ?
C47A H47A 0.9500 . ?
N31A H31A 0.8800 . ?
N33A H33B 0.8800 . ?
N35A O16A 1.212(18) . ?
N35A O15A 1.280(18) . ?
C17B C18B 1.438(14) . ?
C18B C19B 1.406(15) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.528(15) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.507(14) . ?
C21B C22B 1.397(13) . ?
C22B C23B 1.409(14) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.504(15) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.436(13) . ?
C24B H24C 0.9500 . ?
C25B C26B 1.5006(11) . ?
C26B C27B 1.464(13) . ?
C27B C28B 1.468(15) . ?
C27B H27C 0.9500 . ?
C28B C29B 1.388(13) . ?
C28B H28B 0.9500 . ?
C46B C47B 1.396(14) . ?
C47B C48B 1.433(16) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.417(16) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.548(16) . ?
C49B H49B 0.9500 . ?
CL4 C2R 1.791(11) . ?
C2R C3R 1.3900 . ?
C2R C7R 1.3900 . ?
C3R C4R 1.3900 . ?
C3R H3R 0.9500 . ?
C4R C5R 1.3900 . ?
C4R H4R 0.9500 . ?
C5R C6R 1.3900 . ?
C5R H5R 0.9500 . ?
C6R C7R 1.3900 . ?
C6R H6R 0.9500 . ?
C7R H7R 0.9500 . ?
S1C O2C 1.444(11) . ?
S1C O1C 1.476(11) . ?
S1C O3C 1.519(11) . ?
S1C C1C 1.70(2) . ?
C1C F1C 1.33(3) . ?
C1C F3C 1.41(3) . ?
C1C F2C 1.41(3) . ?
C1AA CL3A 1.571(11) . ?
C1AA CL1A 1.693(11) . ?
C1AA CL2A 1.854(9) . ?
CL1B C1BB 1.636(16) . ?
CL2B C1BB 1.868(18) . ?
CL3B C1BB 1.669(15) . ?
O1_1 C1_1 1.4073(11) . ?
C1_1 C2_1 1.5033(11) . ?
C2_1 C4_1 1.5099(11) . ?
C2_1 C3_1 1.5101(11) . ?
O1_2 C1_2 1.4076(11) . ?
C1_2 C2_2 1.5031(11) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 C4_2 1.5100(11) . ?
C2_2 C3_2 1.5102(11) . ?
C2_2 H2_2 1.0000 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
O1_3 C1_3 1.4073(11) . ?
C1_3 C2_3 1.5031(11) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 C3_3 1.5099(11) . ?
C2_3 C4_3 1.5101(11) . ?
C2_3 H2_3 1.0000 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
O1_4 C1_4 1.4075(11) . ?
C1_4 C2_4 1.5031(11) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C2_4 C3_4 1.5098(11) . ?
C2_4 C4_4 1.5102(11) . ?
C2_4 H2_4 1.0000 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
O1_5 C1_5 1.4072(10) . ?
C1_5 C2_5 1.5035(11) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C2_5 C4_5 1.5102(11) . ?
C2_5 C3_5 1.5102(11) . ?
C2_5 H2_5 1.0000 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
O1_6 C1_6 1.4073(11) . ?
C1_6 C2_6 1.5029(11) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C2_6 C4_6 1.5100(11) . ?
C2_6 C3_6 1.5100(11) . ?
C2_6 H2_6 1.0000 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
O1_7 C1_7 1.4070(11) . ?
C1_7 C2_7 1.5030(11) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
C2_7 C3_7 1.5100(11) . ?
C2_7 C4_7 1.5100(11) . ?
C2_7 H2_7 1.0000 . ?
C4_7 H4A_7 0.9800 . ?
C4_7 H4B_7 0.9800 . ?
C4_7 H4C_7 0.9800 . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 0.9800 . ?
O1_8 C1_8 1.4074(11) . ?
C1_8 C2_8 1.5031(11) . ?
C2_8 C4_8 1.5099(11) . ?
C2_8 C3_8 1.5100(11) . ?
O1_9 C1_9 1.4072(11) . ?
C1_9 C2_9 1.5031(11) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1B_9 0.9900 . ?
C2_9 C3_9 1.5099(11) . ?
C2_9 C4_9 1.5100(11) . ?
C2_9 H2_9 1.0000 . ?
C3_9 H3A_9 0.9800 . ?
C3_9 H3B_9 0.9800 . ?
C3_9 H3C_9 0.9800 . ?
C4_9 H4A_9 0.9800 . ?
C4_9 H4B_9 0.9800 . ?
C4_9 H4C_9 0.9800 . ?
O1_10 C1_10 1.4071(11) . ?
C1_10 C2_10 1.5032(11) . ?
C1_10 H1A_10 0.9900 . ?
C1_10 H1B_10 0.9900 . ?
C2_10 C3_10 1.5100(11) . ?
C2_10 C4_10 1.5100(11) . ?
C2_10 H2_10 1.0000 . ?
C3_10 H3A_10 0.9800 . ?
C3_10 H3B_10 0.9800 . ?
C3_10 H3C_10 0.9800 . ?
C4_10 H4A_10 0.9800 . ?
C4_10 H4B_10 0.9800 . ?
C4_10 H4C_10 0.9800 . ?
C1R_11 CL3_11 1.620(14) . ?
C1R_11 CL2_11 1.658(14) . ?
C1R_11 CL1_11 1.741(15) . ?
C1R_12 CL3_12 1.73(2) . ?
C1R_12 CL1_12 1.75(2) . ?
C1R_12 CL2_12 1.76(2) . ?
CL1_13 C1R_13 1.76(2) . ?
CL2_13 C1R_13 1.72(2) . ?
CL3_13 C1R_13 1.75(2) . ?
C1R_14 CL1_14 1.639(16) . ?
C1R_14 CL2_14 1.708(16) . ?
C1R_14 CL3_14 1.777(17) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2W NA1 O1W 77.4(3) . . ?
O2W NA1 N19A 124.0(3) . . ?
O1W NA1 N19A 109.5(3) . . ?
O2W NA1 N18A 144.6(3) . . ?
O1W NA1 N18A 133.6(3) . . ?
N19A NA1 N18A 68.0(3) . . ?
O2W NA1 N17A 98.4(3) . . ?
O1W NA1 N17A 105.9(3) . . ?
N19A NA1 N17A 129.1(3) . . ?
N18A NA1 N17A 61.1(2) . . ?
C2A C1A C9A 120.0 . . ?
C2A C1A N1A 111.3(5) . . ?
C9A C1A N1A 128.0(6) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C9A C5A C4A 120.0 . . ?
C9A C5A C6A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
N2A C9A C5A 120.0 . . ?
N2A C9A C1A 120.0 . . ?
C5A C9A C1A 120.0 . . ?
C9A N2A C8A 120.0 . . ?
C7A C8A N2A 120.0 . . ?
C7A C8A C10A 125.5(6) . . ?
N2A C8A C10A 114.5(6) . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A O1_1 110.4(6) . . ?
C5A C6A O1_1 129.5(6) . . ?
O3A C10A C8A 114.8(9) . . ?
O3A C10A N3A 130.2(9) . . ?
C8A C10A N3A 114.9(8) . . ?
N3A C11A C12A 121.9(9) . . ?
N3A C11A C19A 116.8(7) . . ?
C12A C11A C19A 121.3(8) . . ?
C11A C12A C13A 117.2(10) . . ?
C11A C12A H12A 121.4 . . ?
C13A C12A H12A 121.4 . . ?
C12A C13A C14A 123.1(9) . . ?
C12A C13A H13A 118.4 . . ?
C14A C13A H13A 118.4 . . ?
C15A C14A C13A 120.5(8) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C14A C15A C19A 117.2(9) . . ?
C14A C15A C16A 124.4(8) . . ?
C19A C15A C16A 118.4(7) . . ?
N4A C19A C15A 119.7(8) . . ?
N4A C19A C11A 119.8(8) . . ?
C15A C19A C11A 120.4(7) . . ?
C19A N4A C18A 119.2(7) . . ?
N4A C18A C17A 126.5(8) . . ?
N4A C18A C20A 121.0(8) . . ?
C17A C18A C20A 112.4(8) . . ?
C16A C17A C18A 114.2(9) . . ?
C16A C17A H17A 122.9 . . ?
C18A C17A H17A 122.9 . . ?
C17A C16A O1_2 121.2(9) . . ?
C17A C16A C15A 121.8(8) . . ?
O1_2 C16A C15A 117.0(8) . . ?
O4A C20A N5A 127.8(8) . . ?
O4A C20A C18A 122.4(8) . . ?
N5A C20A C18A 109.7(7) . . ?
N5A C21A C22A 123.7(9) . . ?
N5A C21A C29A 114.0(8) . . ?
C22A C21A C29A 122.3(8) . . ?
C23A C22A C21A 120.0(10) . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C24A C23A C22A 118.9(10) . . ?
C24A C23A H23A 120.5 . . ?
C22A C23A H23A 120.5 . . ?
C23A C24A C25A 124.3(9) . . ?
C23A C24A H24A 117.9 . . ?
C25A C24A H24A 117.9 . . ?
C29A C25A C26A 114.6(9) . . ?
C29A C25A C24A 118.9(9) . . ?
C26A C25A C24A 126.6(8) . . ?
O1_3 C26A C27A 124.2(9) . . ?
O1_3 C26A C25A 113.1(9) . . ?
C27A C26A C25A 122.7(8) . . ?
C26A C27A C28A 120.6(9) . . ?
C26A C27A H27A 119.7 . . ?
C28A C27A H27A 119.7 . . ?
N6A C28A C27A 117.1(8) . . ?
N6A C28A C30A 126.8(8) . . ?
C27A C28A C30A 116.2(8) . . ?
C25A C29A N6A 122.4(9) . . ?
C25A C29A C21A 115.5(9) . . ?
N6A C29A C21A 122.1(8) . . ?
O5A C30A N7A 113.5(7) . . ?
O5A C30A C28A 124.5(9) . . ?
N7A C30A C28A 121.9(8) . . ?
N8A C31A C32A 118.9(9) . . ?
N8A C31A N7A 113.9(8) . . ?
C32A C31A N7A 127.2(9) . . ?
C33A C32A C31A 122.3(9) . . ?
C33A C32A H32A 118.9 . . ?
C31A C32A H32A 118.9 . . ?
C34A C33A C32A 119.1(9) . . ?
C34A C33A H33A 120.5 . . ?
C32A C33A H33A 120.5 . . ?
C33A C34A C35A 116.1(10) . . ?
C33A C34A H34A 121.9 . . ?
C35A C34A H34A 121.9 . . ?
N9A C35A N8A 112.2(8) . . ?
N9A C35A C34A 121.0(9) . . ?
N8A C35A C34A 126.8(9) . . ?
O6A C36A N9A 130.0(9) . . ?
O6A C36A C1B 120.9(9) . . ?
N9A C36A C1B 109.1(9) . . ?
O7A C37A N12A 119.7(7) . . ?
O7A C37A C9B 124.0(8) . . ?
N12A C37A C9B 116.3(8) . . ?
O8A C38A N15A 130.0(8) . . ?
O8A C38A C17B 122.2(9) . . ?
N15A C38A C17B 107.8(7) . . ?
O9A C39A N21A 116.3(7) . . ?
O9A C39A C29B 128.9(9) . . ?
N21A C39A C29B 114.8(8) . . ?
O10A C40A N24A 127.5(11) . . ?
O10A C40A C36B 118.8(11) . . ?
N24A C40A C36B 113.6(10) . . ?
O11A C41A N27A 118.4(9) . . ?
O11A C41A C44B 126.7(9) . . ?
N27A C41A C44B 114.8(8) . . ?
N29A C42A O12A 124.1(6) . . ?
N29A C42A C43A 113.3(9) . . ?
O12A C42A C43A 122.5(9) . . ?
O13A C52A C53A 117.4(13) . . ?
O13A C52A N31A 127.1(11) . . ?
C53A C52A N31A 115.5(10) . . ?
N32A C53A C54A 127.7(11) . . ?
N32A C53A C52A 113.0(11) . . ?
C54A C53A C52A 119.3(11) . . ?
C55A C54A C53A 118.1(10) . . ?
C55A C54A H54A 120.9 . . ?
C53A C54A H54A 120.9 . . ?
C54A C55A O1_9 125.0(11) . . ?
C54A C55A C56A 115.9(11) . . ?
O1_9 C55A C56A 119.1(11) . . ?
C57A C56A C55A 120.0(12) . . ?
C57A C56A C61A 119.1(11) . . ?
C55A C56A C61A 120.9(11) . . ?
C58A C57A C56A 117.4(11) . . ?
C58A C57A H57A 121.3 . . ?
C56A C57A H57A 121.3 . . ?
C57A C58A C59A 123.4(11) . . ?
C57A C58A H58A 118.3 . . ?
C59A C58A H58A 118.3 . . ?
C60A C59A C58A 121.2(11) . . ?
C60A C59A H59A 119.4 . . ?
C58A C59A H59A 119.4 . . ?
C59A C60A C61A 116.4(11) . . ?
C59A C60A N33A 125.7(10) . . ?
C61A C60A N33A 117.9(10) . . ?
N32A C61A C60A 115.0(11) . . ?
N32A C61A C56A 122.9(10) . . ?
C60A C61A C56A 122.1(10) . . ?
O14A C62A N33A 123.6(11) . . ?
O14A C62A C63A 115.6(11) . . ?
N33A C62A C63A 120.8(11) . . ?
C63A N34A C71A 120.0 . . ?
N34A C63A C64A 120.0 . . ?
N34A C63A C62A 114.0(7) . . ?
C64A C63A C62A 125.8(7) . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A O1_10 122.1(7) . . ?
C66A C65A O1_10 117.9(7) . . ?
C71A C66A C65A 120.0 . . ?
C71A C66A C67A 120.0 . . ?
C65A C66A C67A 120.0 . . ?
C70A C71A C66A 120.0 . . ?
C70A C71A N34A 120.0 . . ?
C66A C71A N34A 120.0 . . ?
C69A C70A C71A 120.0 . . ?
C69A C70A N35A 119.8(6) . . ?
C71A C70A N35A 119.2(6) . . ?
C68A C69A C70A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C68A C67A C66A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
O2A N1A O1A 117.0(16) . . ?
O2A N1A C1A 119.3(12) . . ?
O1A N1A C1A 123.7(11) . . ?
C11A N3A C10A 128.2(8) . . ?
C11A N3A H3AA 115.9 . . ?
C10A N3A H3AA 115.9 . . ?
C21A N5A C20A 122.8(8) . . ?
C21A N5A H5A 118.6 . . ?
C20A N5A H5A 118.6 . . ?
C28A N6A C29A 122.7(7) . . ?
C30A N7A C31A 129.7(7) . . ?
C30A N7A H7AA 115.2 . . ?
C31A N7A H7AA 115.2 . . ?
C31A N8A C35A 116.8(8) . . ?
C36A N9A C35A 125.0(8) . . ?
C36A N9A H9A 117.5 . . ?
C35A N9A H9A 117.5 . . ?
C8B N10A C1B 117.2(7) . . ?
N10A C1B C2B 128.9(8) . . ?
N10A C1B C36A 116.7(8) . . ?
C2B C1B C36A 114.4(9) . . ?
C3B C2B C1B 114.9(9) . . ?
C3B C2B H2B 122.6 . . ?
C1B C2B H2B 122.6 . . ?
C2B C3B O1_4 121.1(9) . . ?
C2B C3B C4B 119.6(8) . . ?
O1_4 C3B C4B 119.3(8) . . ?
C5B C4B C8B 113.8(9) . . ?
C5B C4B C3B 126.4(8) . . ?
C8B C4B C3B 119.8(8) . . ?
N10A C8B N11A 116.5(8) . . ?
N10A C8B C4B 119.6(8) . . ?
N11A C8B C4B 123.9(8) . . ?
C7B N11A C8B 120.0(7) . . ?
N11A C7B C6B 121.1(9) . . ?
N11A C7B N12A 113.7(7) . . ?
C6B C7B N12A 125.2(8) . . ?
C7B C6B C5B 119.5(8) . . ?
C7B C6B H6B 120.2 . . ?
C5B C6B H6B 120.2 . . ?
C4B C5B C6B 121.7(8) . . ?
C4B C5B H5B 119.2 . . ?
C6B C5B H5B 119.2 . . ?
C37A N12A C7B 136.0(7) . . ?
C37A N12A H12B 112.0 . . ?
C7B N12A H12B 112.0 . . ?
C9B N13A C16B 117.5(7) . . ?
N13A C9B C10B 119.9(7) . . ?
N13A C9B C37A 115.2(8) . . ?
C10B C9B C37A 124.9(8) . . ?
C11B C10B C9B 122.7(8) . . ?
C11B C10B H10B 118.7 . . ?
C9B C10B H10B 118.7 . . ?
O1_5 C11B C10B 129.3(8) . . ?
O1_5 C11B C12B 112.0(8) . . ?
C10B C11B C12B 118.7(8) . . ?
C11B C12B C13B 123.9(8) . . ?
C11B C12B C16B 114.1(8) . . ?
C13B C12B C16B 122.0(8) . . ?
N14A C16B N13A 114.9(8) . . ?
N14A C16B C12B 118.1(8) . . ?
N13A C16B C12B 127.0(8) . . ?
C16B N14A C15B 118.5(8) . . ?
N14A C15B N15A 111.5(8) . . ?
N14A C15B C14B 126.9(8) . . ?
N15A C15B C14B 121.6(8) . . ?
C13B C14B C15B 115.7(9) . . ?
C13B C14B H14B 122.2 . . ?
C15B C14B H14B 122.2 . . ?
C14B C13B C12B 118.8(9) . . ?
C14B C13B H13B 120.6 . . ?
C12B C13B H13B 120.6 . . ?
C15B N15A C38A 126.5(7) . . ?
C15B N15A H15A 116.8 . . ?
C38A N15A H15A 116.8 . . ?
N17A N16A C17B 121.0(7) . . ?
N16A N17A C20B 117.5(8) . . ?
N16A N17A NA1 117.1(5) . . ?
C20B N17A NA1 125.0(6) . . ?
C25B N18A C21B 122.9(7) . . ?
C25B N18A NA1 114.1(5) . . ?
C21B N18A NA1 122.9(5) . . ?
C26B N19A N20A 122.6(7) . . ?
C26B N19A NA1 116.6(6) . . ?
N20A N19A NA1 120.3(5) . . ?
C29B N20A N19A 125.1(7) . . ?
C39A N21A C30B 129.1(9) . . ?
C39A N21A H21A 115.4 . . ?
C30B N21A H21A 115.4 . . ?
C30B N22A C37B 116.5(10) . . ?
N22A C30B N21A 109.0(10) . . ?
N22A C30B C31B 120.9(10) . . ?
N21A C30B C31B 130.0(11) . . ?
C32B C31B C30B 121.2(11) . . ?
C32B C31B H31B 119.4 . . ?
C30B C31B H31B 119.4 . . ?
C33B C32B C31B 120.0(11) . . ?
C33B C32B H32B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C33B C37B 116.7(10) . . ?
C32B C33B C34B 124.4(11) . . ?
C37B C33B C34B 118.8(11) . . ?
N23A C37B N22A 111.6(11) . . ?
N23A C37B C33B 123.7(10) . . ?
N22A C37B C33B 124.4(11) . . ?
C36B N23A C37B 114.3(10) . . ?
N23A C36B C35B 127.6(11) . . ?
N23A C36B C40A 112.0(11) . . ?
C35B C36B C40A 120.4(10) . . ?
C34B C35B C36B 118.9(10) . . ?
C34B C35B H35B 120.6 . . ?
C36B C35B H35B 120.6 . . ?
C35B C34B O1_6 126.2(11) . . ?
C35B C34B C33B 116.6(11) . . ?
O1_6 C34B C33B 116.9(11) . . ?
C40A N24A C38B 132.1(9) . . ?
C40A N24A H24B 113.9 . . ?
C38B N24A H24B 113.9 . . ?
C44B N26A C45B 123.1(8) . . ?
N26A C44B C43B 120.3(9) . . ?
N26A C44B C41A 122.9(9) . . ?
C43B C44B C41A 116.8(10) . . ?
C42B C43B C44B 115.8(10) . . ?
C42B C43B H43B 122.1 . . ?
C44B C43B H43B 122.1 . . ?
O1_7 C42B C43B 123.5(11) . . ?
O1_7 C42B C41B 111.8(12) . . ?
C43B C42B C41B 124.8(10) . . ?
C45B C41B C40B 117.7(11) . . ?
C45B C41B C42B 114.0(11) . . ?
C40B C41B C42B 128.3(10) . . ?
N25A C45B C41B 118.7(11) . . ?
N25A C45B N26A 119.4(8) . . ?
C41B C45B N26A 121.9(11) . . ?
C45B N25A C38B 122.6(9) . . ?
N24A C38B N25A 117.6(9) . . ?
N24A C38B C39B 121.8(11) . . ?
N25A C38B C39B 120.6(12) . . ?
C40B C39B C38B 117.1(12) . . ?
C40B C39B H39B 121.5 . . ?
C38B C39B H39B 121.5 . . ?
C39B C40B C41B 123.3(10) . . ?
C39B C40B H40B 118.3 . . ?
C41B C40B H40B 118.3 . . ?
C41A N27A C46B 128.6(8) . . ?
C41A N27A H27B 115.7 . . ?
C46B N27A H27B 115.7 . . ?
C50B N28A C46B 115.8(9) . . ?
C42A N29A C50B 129.1(8) . . ?
C42A N29A H29A 115.5 . . ?
C50B N29A H29A 115.5 . . ?
C43A N30A C51A 120.0 . . ?
N30A C43A C44A 120.0 . . ?
N30A C43A C42A 119.6(6) . . ?
C44A C43A C42A 120.4(6) . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A O1_8 109.2(6) . . ?
C46A C45A O1_8 130.6(6) . . ?
C51A C46A C45A 120.0 . . ?
C51A C46A C47A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C46A C51A C50A 120.0 . . ?
C46A C51A N30A 120.0 . . ?
C50A C51A N30A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A N31A 117.0(5) . . ?
C51A C50A N31A 122.7(5) . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C50A N31A C52A 136.7(8) . . ?
C50A N31A H31A 111.6 . . ?
C52A N31A H31A 111.6 . . ?
C61A N32A C53A 114.4(10) . . ?
C62A N33A C60A 130.3(9) . . ?
C62A N33A H33B 114.8 . . ?
C60A N33A H33B 114.8 . . ?
O16A N35A O15A 113(2) . . ?
O16A N35A C70A 119.9(14) . . ?
O15A N35A C70A 127.5(14) . . ?
N16A C17B C18B 125.5(8) . . ?
N16A C17B C38A 117.6(8) . . ?
C18B C17B C38A 116.9(9) . . ?
C19B C18B C17B 113.8(10) . . ?
C19B C18B H18B 123.1 . . ?
C17B C18B H18B 123.1 . . ?
C18B C19B C20B 119.0(9) . . ?
C18B C19B H19B 120.5 . . ?
C20B C19B H19B 120.5 . . ?
N17A C20B C21B 112.6(9) . . ?
N17A C20B C19B 123.2(8) . . ?
C21B C20B C19B 124.1(9) . . ?
C22B C21B N18A 125.4(8) . . ?
C22B C21B C20B 116.5(9) . . ?
N18A C21B C20B 118.0(8) . . ?
C21B C22B C23B 114.5(10) . . ?
C21B C22B H22B 122.8 . . ?
C23B C22B H22B 122.8 . . ?
C22B C23B C24B 121.1(9) . . ?
C22B C23B H23B 119.4 . . ?
C24B C23B H23B 119.4 . . ?
C25B C24B C23B 122.6(9) . . ?
C25B C24B H24C 118.7 . . ?
C23B C24B H24C 118.7 . . ?
N18A C25B C24B 113.4(7) . . ?
N18A C25B C26B 120.3(7) . . ?
C24B C25B C26B 126.3(8) . . ?
N19A C26B C27B 113.6(7) . . ?
N19A C26B C25B 120.4(7) . . ?
C27B C26B C25B 126.0(8) . . ?
C26B C27B C28B 122.8(9) . . ?
C26B C27B H27C 118.6 . . ?
C28B C27B H27C 118.6 . . ?
C29B C28B C27B 121.7(9) . . ?
C29B C28B H28B 119.1 . . ?
C27B C28B H28B 119.1 . . ?
C28B C29B N20A 114.2(8) . . ?
C28B C29B C39A 124.3(9) . . ?
N20A C29B C39A 121.4(8) . . ?
N28A C46B C47B 122.7(10) . . ?
N28A C46B N27A 109.3(9) . . ?
C47B C46B N27A 128.0(9) . . ?
C46B C47B C48B 122.2(10) . . ?
C46B C47B H47B 118.9 . . ?
C48B C47B H47B 118.9 . . ?
C49B C48B C47B 120.1(10) . . ?
C49B C48B H48B 119.9 . . ?
C47B C48B H48B 119.9 . . ?
C48B C49B C50B 111.7(11) . . ?
C48B C49B H49B 124.1 . . ?
C50B C49B H49B 124.1 . . ?
N28A C50B N29A 112.4(9) . . ?
N28A C50B C49B 127.3(9) . . ?
N29A C50B C49B 120.3(9) . . ?
C3R C2R C7R 120.0 . . ?
C3R C2R CL4 120.6(9) . . ?
C7R C2R CL4 119.4(9) . . ?
C4R C3R C2R 120.0 . . ?
C4R C3R H3R 120.0 . . ?
C2R C3R H3R 120.0 . . ?
C3R C4R C5R 120.0 . . ?
C3R C4R H4R 120.0 . . ?
C5R C4R H4R 120.0 . . ?
C6R C5R C4R 120.0 . . ?
C6R C5R H5R 120.0 . . ?
C4R C5R H5R 120.0 . . ?
C5R C6R C7R 120.0 . . ?
C5R C6R H6R 120.0 . . ?
C7R C6R H6R 120.0 . . ?
C6R C7R C2R 120.0 . . ?
C6R C7R H7R 120.0 . . ?
C2R C7R H7R 120.0 . . ?
O2C S1C O1C 117.0(6) . . ?
O2C S1C O3C 112.9(6) . . ?
O1C S1C O3C 123.9(6) . . ?
O2C S1C C1C 97.8(10) . . ?
O1C S1C C1C 102.2(11) . . ?
O3C S1C C1C 94.7(14) . . ?
F1C C1C F3C 108(2) . . ?
F1C C1C F2C 116(2) . . ?
F3C C1C F2C 115(2) . . ?
F1C C1C S1C 103.0(18) . . ?
F3C C1C S1C 110.0(17) . . ?
F2C C1C S1C 104.9(18) . . ?
CL3A C1AA CL1A 121.7(6) . . ?
CL3A C1AA CL2A 107.3(6) . . ?
CL1A C1AA CL2A 109.1(5) . . ?
CL1B C1BB CL3B 103.2(9) . . ?
CL1B C1BB CL2B 111.1(8) . . ?
CL3B C1BB CL2B 113.1(9) . . ?
C1_1 O1_1 C6A 131.5(8) . . ?
O1_1 C1_1 C2_1 119.6(11) . . ?
C1_1 C2_1 C4_1 105.5(15) . . ?
C1_1 C2_1 C3_1 121.0(14) . . ?
C4_1b C2_1 C3_1 115.1(17) . . ?
C16A O1_2 C1_2 123.0(6) . . ?
O1_2 C1_2 C2_2 117.1(7) . . ?
O1_2 C1_2 H1A_2 108.0 . . ?
C2_2 C1_2 H1A_2 108.0 . . ?
O1_2 C1_2 H1B_2 108.0 . . ?
C2_2 C1_2 H1B_2 108.0 . . ?
H1A_2 C1_2 H1B_2 107.3 . . ?
C1_2 C2_2 C4_2 104.4(9) . . ?
C1_2 C2_2 C3_2 120.6(9) . . ?
C4_2 C2_2 C3_2 113.6(11) . . ?
C1_2 C2_2 H2_2 105.7 . . ?
C4_2 C2_2 H2_2 105.7 . . ?
C3_2 C2_2 H2_2 105.7 . . ?
C2_2 C4_2 H4A_2 109.5 . . ?
C2_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C2_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C26A O1_3 C1_3 116.7(8) . . ?
O1_3 C1_3 C2_3 111.1(7) . . ?
O1_3 C1_3 H1A_3 109.4 . . ?
C2_3 C1_3 H1A_3 109.4 . . ?
O1_3 C1_3 H1B_3 109.4 . . ?
C2_3 C1_3 H1B_3 109.4 . . ?
H1A_3 C1_3 H1B_3 108.0 . . ?
C1_3 C2_3 C3_3 109.0(9) . . ?
C1_3 C2_3 C4_3 111.7(9) . . ?
C3_3 C2_3 C4_3 113.1(13) . . ?
C1_3 C2_3 H2_3 107.6 . . ?
C3_3 C2_3 H2_3 107.6 . . ?
C4_3 C2_3 H2_3 107.6 . . ?
C2_3 C4_3 H4A_3 109.5 . . ?
C2_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C2_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C3B O1_4 C1_4 124.9(7) . . ?
O1_4 C1_4 C2_4 120.1(7) . . ?
O1_4 C1_4 H1A_4 107.3 . . ?
C2_4 C1_4 H1A_4 107.3 . . ?
O1_4 C1_4 H1B_4 107.3 . . ?
C2_4 C1_4 H1B_4 107.3 . . ?
H1A_4 C1_4 H1B_4 106.9 . . ?
C1_4 C2_4 C3_4 105.5(8) . . ?
C1_4 C2_4 C4_4 119.3(8) . . ?
C3_4 C2_4 C4_4 107.8(10) . . ?
C1_4 C2_4 H2_4 107.9 . . ?
C3_4 C2_4 H2_4 107.9 . . ?
C4_4 C2_4 H2_4 107.9 . . ?
C2_4 C4_4 H4A_4 109.5 . . ?
C2_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C2_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C2_4 C3_4 H3A_4 109.5 . . ?
C2_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C2_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C1_5 O1_5 C11B 118.6(7) . . ?
O1_5 C1_5 C2_5 111.4(6) . . ?
O1_5 C1_5 H1A_5 109.3 . . ?
C2_5 C1_5 H1A_5 109.3 . . ?
O1_5 C1_5 H1B_5 109.3 . . ?
C2_5 C1_5 H1B_5 109.3 . . ?
H1A_5 C1_5 H1B_5 108.0 . . ?
C1_5 C2_5 C4_5 119.4(9) . . ?
C1_5 C2_5 C3_5 111.5(7) . . ?
C4_5 C2_5 C3_5 110.0(9) . . ?
C1_5 C2_5 H2_5 104.8 . . ?
C4_5 C2_5 H2_5 104.8 . . ?
C3_5 C2_5 H2_5 104.8 . . ?
C2_5 C4_5 H4A_5 109.5 . . ?
C2_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C2_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C2_5 C3_5 H3A_5 109.5 . . ?
C2_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C2_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C34B O1_6 C1_6 118.8(9) . . ?
O1_6 C1_6 C2_6 114.2(8) . . ?
O1_6 C1_6 H1A_6 108.7 . . ?
C2_6 C1_6 H1A_6 108.7 . . ?
O1_6 C1_6 H1B_6 108.7 . . ?
C2_6 C1_6 H1B_6 108.7 . . ?
H1A_6 C1_6 H1B_6 107.6 . . ?
C1_6 C2_6 C4_6 102.5(10) . . ?
C1_6 C2_6 C3_6 110.8(9) . . ?
C4_6 C2_6 C3_6 123.3(13) . . ?
C1_6 C2_6 H2_6 106.3 . . ?
C4_6 C2_6 H2_6 106.3 . . ?
C3_6 C2_6 H2_6 106.3 . . ?
C2_6 C4_6 H4A_6 109.5 . . ?
C2_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C2_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C42B O1_7 C1_7 115.4(9) . . ?
O1_7 C1_7 C2_7 109.2(9) . . ?
O1_7 C1_7 H1A_7 109.8 . . ?
C2_7 C1_7 H1A_7 109.8 . . ?
O1_7 C1_7 H1B_7 109.8 . . ?
C2_7 C1_7 H1B_7 109.8 . . ?
H1A_7 C1_7 H1B_7 108.3 . . ?
C1_7 C2_7 C3_7 107.6(12) . . ?
C1_7 C2_7 C4_7 111.3(11) . . ?
C3_7 C2_7 C4_7 113.1(15) . . ?
C1_7 C2_7 H2_7 108.2 . . ?
C3_7 C2_7 H2_7 108.2 . . ?
C4_7 C2_7 H2_7 108.2 . . ?
C2_7 C4_7 H4A_7 109.5 . . ?
C2_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
C2_7 C4_7 H4C_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
C2_7 C3_7 H3A_7 109.5 . . ?
C2_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
C2_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
C1_8 O1_8 C45A 131.4(10) . . ?
O1_8 C1_8 C2_8 116.5(13) . . ?
C1_8 C2_8 C4_8 102.0(17) . . ?
C1_8 C2_8 C3_8 109.2(15) . . ?
C4_8 C2_8 C3_8 107.8(18) . . ?
C1_9 O1_9 C55A 125.0(9) . . ?
O1_9 C1_9 C2_9 119.9(10) . . ?
O1_9 C1_9 H1A_9 107.4 . . ?
C2_9 C1_9 H1A_9 107.4 . . ?
O1_9 C1_9 H1B_9 107.4 . . ?
C2_9 C1_9 H1B_9 107.4 . . ?
H1A_9 C1_9 H1B_9 106.9 . . ?
C1_9 C2_9 C3_9 111.4(12) . . ?
C1_9 C2_9 C4_9 120.8(13) . . ?
C3_9 C2_9 C4_9 109.1(15) . . ?
C1_9 C2_9 H2_9 104.7 . . ?
C3_9 C2_9 H2_9 104.7 . . ?
C4_9 C2_9 H2_9 104.7 . . ?
C2_9 C3_9 H3A_9 109.5 . . ?
C2_9 C3_9 H3B_9 109.5 . . ?
H3A_9 C3_9 H3B_9 109.5 . . ?
C2_9 C3_9 H3C_9 109.5 . . ?
H3A_9 C3_9 H3C_9 109.5 . . ?
H3B_9 C3_9 H3C_9 109.5 . . ?
C2_9 C4_9 H4A_9 109.5 . . ?
C2_9 C4_9 H4B_9 109.5 . . ?
H4A_9 C4_9 H4B_9 109.5 . . ?
C2_9 C4_9 H4C_9 109.5 . . ?
H4A_9 C4_9 H4C_9 109.5 . . ?
H4B_9 C4_9 H4C_9 109.5 . . ?
C1_10 O1_10 C65A 122.7(10) . . ?
O1_10 C1_10 C2_10 113.0(12) . . ?
O1_10 C1_10 H1A_10 109.0 . . ?
C2_10 C1_10 H1A_10 109.0 . . ?
O1_10 C1_10 H1B_10 109.0 . . ?
C2_10 C1_10 H1B_10 109.0 . . ?
H1A_10 C1_10 H1B_10 107.8 . . ?
C1_10 C2_10 C3_10 114.1(16) . . ?
C1_10 C2_10 C4_10 114.7(17) . . ?
C3_10 C2_10 C4_10 103.9(18) . . ?
C1_10 C2_10 H2_10 107.9 . . ?
C3_10 C2_10 H2_10 107.9 . . ?
C4_10 C2_10 H2_10 107.9 . . ?
C2_10 C3_10 H3A_10 109.5 . . ?
C2_10 C3_10 H3B_10 109.5 . . ?
H3A_10 C3_10 H3B_10 109.5 . . ?
C2_10 C3_10 H3C_10 109.5 . . ?
H3A_10 C3_10 H3C_10 109.5 . . ?
H3B_10 C3_10 H3C_10 109.5 . . ?
C2_10 C4_10 H4A_10 109.5 . . ?
C2_10 C4_10 H4B_10 109.5 . . ?
H4A_10 C4_10 H4B_10 109.5 . . ?
C2_10 C4_10 H4C_10 109.5 . . ?
H4A_10 C4_10 H4C_10 109.5 . . ?
H4B_10 C4_10 H4C_10 109.5 . . ?
CL3_11 C1R_11 CL2_11 99.4(8) . . ?
CL3_11 C1R_11 CL1_11 96.1(7) . . ?
CL2_11 C1R_11 CL1_11 94.7(7) . . ?
CL3_12 C1R_12 CL1_12 91.9(10) . . ?
CL3_12 C1R_12 CL2_12 91.5(10) . . ?
CL1_12 C1R_12 CL2_12 91.1(10) . . ?
CL2_13 C1R_13 CL3_13 92.0(10) . . ?
CL2_13 C1R_13 CL1_13 91.8(10) . . ?
CL3_13 C1R_13 CL1_13 90.7(9) . . ?
CL1_14 C1R_14 CL2_14 96.6(9) . . ?
CL1_14 C1R_14 CL3_14 94.0(8) . . ?
CL2_14 C1R_14 CL3_14 91.7(8) . . ?
_refine_diff_density_max 1.556
_refine_diff_density_min -0.867
_refine_diff_density_rms 0.172
_shelx_res_file
;
TITL shelxt_a.res in P2(1)/c
xx.res created by SHELXL-2016/4 at 15:22:35 on 15-Jun-2017
REM Old TITL pm_l1Na in P2(1)/m
REM SHELXT solution in P2(1)/c
REM R1 0.285, Rweak 0.024, Alpha 0.076, Orientation a'=c, b'=-b, c'=a
REM Formula found by SHELXT: C191 N37 O33 Na6
CELL 1.54184 20.562614 49.260743 22.252449 90 105.2182 90
ZERR 4 0.000422 0.001058 0.000622 0 0.0027 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O Na Cl S F
UNIT 686.26 688.6 140 162.13 4 53.79 2.80 8.4
DFIX_IBU 1.503 0.001 C1 C2
DFIX_IBU 1.51 0.001 C2 C3 C2 C4
DFIX_IBU 1.407 0.001 O1 C1
DFIX_CL 1.75 CL1 c1r CL2 c1r CL3 c1r
DFIX_CL 2.5 0.001 CL1 Cl2 cl2 cl3 cl3 cl1
DFIX 1.5 0.001 C9B C37A
DFIX 1.5 0.001 C26B C25B
DFIX 1.5 0.001 C30A C28A
DFIX 1.5 0.001 C39A C29B
DFIX 1.5 0.001 C44B C41A
DFIX 1.5 C63A C62A
DFIX 1.5 0.002 C43A C42A
DFIX 1.25 0.002 O4A C20A
DFIX 1.25 0.002 O9A C39A
DFIX 1.25 0.002 O8A C38A
DELU C67A C66A C71A C70A C69A C68A C64A C63A N34A C65A
DELU 0.002 0.002 C1C S1C
SIMU_9 0.04 0.08 1.7 C3 C2 C4
SIMU 0.04 0.08 1.7 C5R C6R C7R C2R C3R C4R
EADP_11 Cl2 Cl3 Cl1
L.S. 5
PLAN 20
SIZE 0.2 0.07 0.02
TEMP -173
BOND $H
acta
LIST 4
FMAP 2
SHEL 90 1
REM
REM
REM
WGHT 0.100000
FVAR 0.05176 0.28176 0.70171 0.65445 0.74782 0.52118 0.20579
NA1 5 0.723354 0.637409 0.423633 11.00000 0.07630 0.06538 =
0.09405 -0.00233 0.01187 -0.00257
AFIX 116
C1A 1 0.410278 0.660501 0.385086 11.00000 0.05879 0.09738 =
0.14347 -0.01941 0.01369 -0.00684
C2A 1 0.385760 0.686778 0.385486 11.00000 0.05457 0.06376 =
0.33829 -0.00750 0.01277 0.00537
AFIX 43
H2A 2 0.377854 0.697639 0.349003 11.00000 -1.20000
AFIX 115
C3A 1 0.372810 0.697162 0.439266 11.00000 0.08584 0.05434 =
0.37526 -0.04027 -0.00182 0.02464
AFIX 43
H3A 2 0.356053 0.715121 0.439540 11.00000 -1.20000
AFIX 115
C4A 1 0.384378 0.681270 0.492647 11.00000 0.09083 0.08238 =
0.23187 -0.05763 0.01550 0.01287
AFIX 43
H4A 2 0.375527 0.688368 0.529403 11.00000 -1.20000
AFIX 115
C5A 1 0.408896 0.654993 0.492247 11.00000 0.08185 0.08201 =
0.13574 -0.02259 0.02028 -0.00260
C9A 1 0.421846 0.644609 0.438468 11.00000 0.05843 0.07120 =
0.12108 -0.00826 0.01692 -0.01840
N2A 3 0.446364 0.618332 0.438065 11.00000 0.03525 0.06761 =
0.13735 -0.03143 0.00332 -0.01434
C8A 1 0.457932 0.602440 0.491445 11.00000 0.05189 0.09319 =
0.07884 -0.00125 0.00667 -0.02107
C7A 1 0.444983 0.612824 0.545226 11.00000 0.06858 0.10807 =
0.08996 -0.03192 0.00757 -0.02475
AFIX 43
H7A 2 0.452889 0.601962 0.581708 11.00000 -1.20000
AFIX 115
C6A 1 0.420465 0.639100 0.545627 11.00000 0.08126 0.14790 =
0.19126 -0.11740 0.05501 -0.05345
AFIX 0
C10A 1 0.485124 0.576582 0.485700 11.00000 0.06291 0.05138 =
0.07282 -0.00443 -0.00045 -0.01582
C11A 1 0.520478 0.547522 0.405781 11.00000 0.03866 0.05466 =
0.08192 0.00141 -0.00224 -0.01242
C12A 1 0.519429 0.522720 0.436682 11.00000 0.04545 0.06948 =
0.08234 0.00300 0.00054 -0.00925
AFIX 43
H12A 2 0.510658 0.521977 0.476491 11.00000 -1.20000
AFIX 0
C13A 1 0.531924 0.499009 0.406170 11.00000 0.04599 0.06383 =
0.11195 0.02058 -0.00048 -0.00480
AFIX 43
H13A 2 0.531386 0.482039 0.426318 11.00000 -1.20000
AFIX 0
C14A 1 0.545719 0.499260 0.344808 11.00000 0.04519 0.05678 =
0.08706 0.00200 0.00029 -0.00283
AFIX 43
H14A 2 0.551961 0.482614 0.325495 11.00000 -1.20000
AFIX 0
C15A 1 0.549853 0.524387 0.313786 11.00000 0.03518 0.05716 =
0.07412 0.00996 -0.00351 -0.00198
C19A 1 0.539368 0.548859 0.345012 11.00000 0.03824 0.04853 =
0.07070 0.00531 -0.01076 -0.00728
N4A 3 0.542827 0.573508 0.317446 11.00000 0.04149 0.05775 =
0.07494 0.00411 0.00091 -0.00387
C18A 1 0.559317 0.574414 0.260443 11.00000 0.03825 0.05655 =
0.08308 -0.00121 -0.00725 -0.00902
C17A 1 0.567959 0.551491 0.223047 11.00000 0.04317 0.05956 =
0.06884 -0.00115 -0.00193 -0.00728
AFIX 43
H17A 2 0.576189 0.553335 0.183185 11.00000 -1.20000
AFIX 0
C16A 1 0.563259 0.526730 0.250064 11.00000 0.03960 0.06098 =
0.08868 -0.00360 -0.01034 -0.00330
C20A 1 0.567175 0.601992 0.228935 11.00000 0.05544 0.06560 =
0.07467 0.01525 -0.00648 -0.00707
C21A 1 0.562093 0.650308 0.251480 11.00000 0.05187 0.05801 =
0.08739 0.00565 0.00620 -0.00437
C22A 1 0.560639 0.659388 0.187837 11.00000 0.09161 0.05280 =
0.08858 0.01155 0.00872 -0.01115
AFIX 43
H22A 2 0.561372 0.646397 0.156470 11.00000 -1.20000
AFIX 0
C23A 1 0.558176 0.687196 0.173733 11.00000 0.10007 0.06160 =
0.08751 0.02180 0.00701 -0.00460
AFIX 43
H23A 2 0.558034 0.693209 0.133135 11.00000 -1.20000
AFIX 0
C24A 1 0.555948 0.705786 0.220068 11.00000 0.07436 0.05794 =
0.10869 0.01447 0.00113 -0.01289
AFIX 43
H24A 2 0.553906 0.724524 0.209636 11.00000 -1.20000
AFIX 0
C25A 1 0.556567 0.698069 0.286798 11.00000 0.05869 0.04898 =
0.09651 0.00933 -0.00503 -0.00268
C26A 1 0.553186 0.716927 0.337564 11.00000 0.05391 0.04810 =
0.11529 0.00259 0.00248 -0.00440
C27A 1 0.556856 0.707800 0.400174 11.00000 0.08043 0.06312 =
0.10540 -0.00617 0.02596 -0.00972
AFIX 43
H27A 2 0.554948 0.720691 0.431418 11.00000 -1.20000
AFIX 0
C28A 1 0.563411 0.679198 0.415663 11.00000 0.06316 0.04527 =
0.08773 -0.00161 0.01242 -0.00457
C29A 1 0.561553 0.670311 0.303935 11.00000 0.04819 0.06721 =
0.09190 0.00986 0.00268 -0.00476
C30A 1 0.566677 0.672003 0.481913 11.00000 0.06911 0.05797 =
0.10962 -0.01272 0.02167 -0.01370
C31A 1 0.588490 0.634975 0.569154 11.00000 0.04571 0.06692 =
0.07827 -0.00912 0.00175 -0.01150
C32A 1 0.580569 0.650278 0.624906 11.00000 0.07471 0.05507 =
0.10170 -0.02078 0.01094 -0.01385
AFIX 43
H32A 2 0.573688 0.669351 0.621723 11.00000 -1.20000
AFIX 0
C33A 1 0.583050 0.636930 0.683889 11.00000 0.07106 0.07220 =
0.07920 -0.02026 0.01279 -0.01421
AFIX 43
H33A 2 0.578566 0.647195 0.718722 11.00000 -1.20000
AFIX 0
C34A 1 0.591685 0.610158 0.688300 11.00000 0.06090 0.07954 =
0.06831 -0.01898 0.00562 -0.00432
AFIX 43
H34A 2 0.591601 0.600511 0.725246 11.00000 -1.20000
AFIX 0
C35A 1 0.601423 0.596292 0.632326 11.00000 0.04401 0.07458 =
0.07147 -0.00629 -0.00618 -0.01282
C36A 1 0.607976 0.549943 0.680112 11.00000 0.04763 0.07653 =
0.06759 -0.00551 -0.00799 -0.00441
C37A 1 0.694135 0.445179 0.401008 11.00000 0.05072 0.05885 =
0.07954 -0.00783 -0.00542 -0.00338
C38A 1 0.733239 0.581248 0.186502 11.00000 0.06218 0.07492 =
0.06472 -0.00213 0.00107 -0.00749
C39A 1 0.721344 0.688847 0.668763 11.00000 0.08559 0.07997 =
0.07933 -0.01209 0.02457 -0.01517
C40A 1 0.754179 0.530208 0.798781 11.00000 0.05675 0.10917 =
0.07071 0.01736 -0.01698 -0.02228
C41A 1 0.846564 0.483978 0.453976 11.00000 0.04576 0.04913 =
0.12218 -0.02525 -0.00274 -0.00779
C42A 1 0.874854 0.617521 0.322045 11.00000 0.05666 0.10420 =
0.10284 0.01543 0.00735 -0.00311
C52A 1 0.887863 0.641106 0.614576 11.00000 0.06018 0.07781 =
0.14108 -0.03147 0.00864 -0.00455
C53A 1 0.906451 0.612324 0.635044 11.00000 0.05331 0.10368 =
0.09816 -0.02496 0.00690 -0.00345
C54A 1 0.900962 0.603349 0.696513 11.00000 0.05130 0.10956 =
0.09874 -0.02246 0.00507 0.00000
AFIX 43
H54A 2 0.886147 0.615438 0.723448 11.00000 -1.20000
AFIX 0
C55A 1 0.918153 0.576531 0.714202 11.00000 0.05098 0.12237 =
0.08384 -0.01663 0.00079 -0.00507
C56A 1 0.939684 0.559906 0.668872 11.00000 0.04773 0.10420 =
0.09633 -0.00855 -0.00483 -0.00272
C57A 1 0.954027 0.532169 0.680942 11.00000 0.04689 0.10157 =
0.10711 0.02320 -0.00914 -0.00602
AFIX 43
H57A 2 0.949530 0.523887 0.718196 11.00000 -1.20000
AFIX 0
C58A 1 0.975242 0.517232 0.635744 11.00000 0.06132 0.08901 =
0.10232 -0.00152 -0.00379 -0.00162
AFIX 43
H58A 2 0.983420 0.498356 0.642546 11.00000 -1.20000
AFIX 0
C59A 1 0.985443 0.529281 0.578495 11.00000 0.04179 0.07132 =
0.13160 -0.02705 -0.00058 0.00168
AFIX 43
H59A 2 1.001243 0.518200 0.550352 11.00000 -1.20000
AFIX 0
C60A 1 0.972466 0.556457 0.564826 11.00000 0.03398 0.10464 =
0.09427 -0.02846 -0.00498 -0.00281
C61A 1 0.945764 0.571813 0.608375 11.00000 0.03329 0.07814 =
0.10421 -0.01014 -0.00266 -0.00949
C62A 1 1.007141 0.561339 0.460900 11.00000 0.04000 0.12943 =
0.10775 -0.02230 -0.00580 -0.00405
AFIX 116
N34A 3 1.024325 0.607968 0.430467 11.00000 0.03063 0.14105 =
0.13201 0.00638 -0.00139 -0.00627
C63A 1 1.021486 0.580852 0.412685 11.00000 0.03441 0.13507 =
0.10405 -0.00068 0.00212 -0.01151
C64A 1 1.026851 0.573838 0.353672 11.00000 0.05298 0.19756 =
0.08575 0.00292 -0.00751 0.00638
AFIX 43
H64A 2 1.024910 0.555305 0.341519 11.00000 -1.20000
AFIX 115
C65A 1 1.035055 0.593939 0.312440 11.00000 0.05398 0.24185 =
0.09628 0.00311 -0.00654 -0.00407
C66A 1 1.037894 0.621055 0.330220 11.00000 0.06167 0.21402 =
0.13362 0.01594 0.00711 -0.04060
C71A 1 1.032529 0.628070 0.389233 11.00000 0.05513 0.15162 =
0.15188 0.02923 0.01871 -0.00302
C70A 1 1.035368 0.655186 0.407017 11.00000 0.06827 0.15480 =
0.15453 0.02503 0.00667 -0.01223
C69A 1 1.043572 0.675288 0.365786 11.00000 0.07459 0.17996 =
0.24357 0.09122 0.00936 -0.02094
AFIX 43
H69A 2 1.045512 0.693820 0.377939 11.00000 -1.20000
AFIX 115
C68A 1 1.048937 0.668274 0.306772 11.00000 0.08029 0.25684 =
0.22857 0.14578 0.02667 0.00587
AFIX 43
H68A 2 1.054544 0.682013 0.278593 11.00000 -1.20000
AFIX 115
C67A 1 1.046098 0.641158 0.288990 11.00000 0.07830 0.29444 =
0.17140 0.06872 -0.00366 -0.04824
AFIX 43
H67A 2 1.049765 0.636365 0.248656 11.00000 -1.20000
AFIX 0
N1A 3 0.410597 0.651165 0.315618 11.00000 0.04790 0.08803 =
0.23815 0.03969 -0.00641 0.00178
N3A 3 0.502311 0.572057 0.429039 11.00000 0.04491 0.05987 =
0.07160 0.00053 0.00450 -0.00686
AFIX 43
H3AA 2 0.501519 0.586431 0.405376 11.00000 -1.20000
AFIX 0
N5A 3 0.562116 0.623337 0.268734 11.00000 0.06036 0.04307 =
0.08017 0.00093 0.00184 -0.00818
AFIX 43
H5A 2 0.558800 0.619462 0.306420 11.00000 -1.20000
AFIX 0
N6A 3 0.564858 0.661212 0.367612 11.00000 0.05124 0.06456 =
0.09058 0.00679 0.00367 -0.00372
N7A 3 0.584803 0.646200 0.505703 11.00000 0.05103 0.04961 =
0.09429 -0.01238 0.00977 -0.00690
AFIX 43
H7AA 2 0.595753 0.634736 0.479644 11.00000 -1.20000
AFIX 0
N8A 3 0.600237 0.608440 0.574162 11.00000 0.04634 0.05215 =
0.07752 -0.00632 0.00236 0.00138
N9A 3 0.613496 0.568019 0.632456 11.00000 0.04986 0.06064 =
0.08110 -0.00126 0.00286 0.00280
AFIX 43
H9A 2 0.625358 0.561171 0.600373 11.00000 -1.20000
AFIX 0
N10A 3 0.633003 0.517318 0.602182 11.00000 0.05059 0.05931 =
0.06829 0.00476 -0.00274 0.00024
C1B 1 0.619768 0.520506 0.660390 11.00000 0.04326 0.06380 =
0.08139 -0.00351 -0.00642 -0.00526
C2B 1 0.616606 0.500074 0.706048 11.00000 0.04641 0.07044 =
0.06359 0.00284 -0.00557 -0.00119
AFIX 43
H2B 2 0.608150 0.504373 0.744926 11.00000 -1.20000
AFIX 0
C3B 1 0.626852 0.473701 0.688814 11.00000 0.02988 0.07538 =
0.08397 0.01631 -0.01735 -0.00185
C4B 1 0.639638 0.468442 0.626403 11.00000 0.03305 0.06441 =
0.07996 0.00450 -0.00422 -0.00149
C8B 1 0.643270 0.491689 0.584394 11.00000 0.03455 0.06623 =
0.06167 0.00753 -0.00958 -0.00253
N11A 3 0.657303 0.488849 0.526005 11.00000 0.03913 0.05905 =
0.07861 0.00692 -0.00645 -0.00109
C7B 1 0.666224 0.464597 0.504938 11.00000 0.04143 0.05300 =
0.07348 0.00312 -0.00532 -0.00073
C6B 1 0.662550 0.440649 0.540756 11.00000 0.03775 0.05816 =
0.08512 -0.00269 -0.01262 0.00136
AFIX 43
H6B 2 0.668447 0.423212 0.524724 11.00000 -1.20000
AFIX 0
C5B 1 0.649663 0.443309 0.602095 11.00000 0.03955 0.06232 =
0.08564 0.01175 -0.00538 -0.00550
AFIX 43
H5B 2 0.648117 0.427427 0.625898 11.00000 -1.20000
AFIX 0
N12A 3 0.680362 0.464936 0.442576 11.00000 0.05597 0.05567 =
0.08506 0.01162 -0.00043 -0.00408
AFIX 43
H12B 2 0.680122 0.481517 0.427800 11.00000 -1.20000
AFIX 0
N13A 3 0.705686 0.483077 0.336167 11.00000 0.04875 0.05323 =
0.06903 -0.00274 -0.00137 -0.00138
C9B 1 0.707062 0.455764 0.341987 11.00000 0.05075 0.07439 =
0.05421 -0.00670 -0.00038 -0.00780
C10B 1 0.720882 0.438618 0.292028 11.00000 0.05406 0.06026 =
0.08823 -0.00595 -0.01641 -0.00647
AFIX 43
H10B 2 0.722332 0.419469 0.297276 11.00000 -1.20000
AFIX 0
C11B 1 0.732139 0.449744 0.236161 11.00000 0.05425 0.06863 =
0.06547 -0.01170 -0.00805 -0.01088
C12B 1 0.732081 0.478785 0.229055 11.00000 0.04707 0.06843 =
0.06655 -0.01023 0.00230 -0.01048
C16B 1 0.718494 0.494043 0.282293 11.00000 0.03323 0.06425 =
0.07138 -0.00483 -0.00828 -0.00173
N14A 3 0.716097 0.521777 0.278862 11.00000 0.04448 0.06307 =
0.07276 -0.00741 -0.00494 -0.00375
C15B 1 0.727716 0.534140 0.227283 11.00000 0.05676 0.05405 =
0.06677 -0.00021 -0.00354 -0.00453
C14B 1 0.742198 0.520499 0.172424 11.00000 0.06527 0.08084 =
0.06815 0.00040 0.00504 -0.01219
AFIX 43
H14B 2 0.748913 0.530424 0.137941 11.00000 -1.20000
AFIX 0
C13B 1 0.745210 0.492672 0.174930 11.00000 0.05526 0.06478 =
0.07655 -0.01444 0.00249 0.00068
AFIX 43
H13B 2 0.755590 0.482567 0.142284 11.00000 -1.20000
AFIX 0
N15A 3 0.724607 0.562414 0.231338 11.00000 0.05765 0.05719 =
0.06901 -0.00878 0.00566 -0.00569
AFIX 43
H15A 2 0.716440 0.569096 0.265302 11.00000 -1.20000
AFIX 0
N16A 3 0.721786 0.612182 0.274855 11.00000 0.05357 0.06541 =
0.07515 -0.00866 0.00358 -0.00312
N17A 3 0.718549 0.636692 0.301188 11.00000 0.05358 0.06180 =
0.07007 -0.00148 -0.00111 -0.00324
N18A 3 0.717128 0.683710 0.363973 11.00000 0.05877 0.06436 =
0.06398 -0.00229 -0.00007 -0.00890
N19A 3 0.724993 0.678587 0.496120 11.00000 0.05551 0.05959 =
0.08618 -0.00169 0.01255 -0.00413
N20A 3 0.727502 0.674498 0.560726 11.00000 0.05660 0.06532 =
0.09079 0.00443 0.00678 -0.00291
N21A 3 0.743528 0.662271 0.688818 11.00000 0.08840 0.08788 =
0.10840 0.02628 0.03753 0.01665
AFIX 43
H21A 2 0.763455 0.653352 0.664354 11.00000 -1.20000
AFIX 0
N22A 3 0.750388 0.621531 0.738078 11.00000 0.06940 0.09294 =
0.10561 0.02003 0.02493 -0.00090
C30B 1 0.737926 0.647570 0.744581 11.00000 0.06372 0.09509 =
0.09781 0.02161 0.00888 0.00524
C31B 1 0.717938 0.657476 0.800313 11.00000 0.08652 0.08456 =
0.08790 0.01204 0.01058 0.00996
AFIX 43
H31B 2 0.711817 0.676385 0.805199 11.00000 -1.20000
AFIX 0
C32B 1 0.708163 0.639760 0.844883 11.00000 0.06578 0.10906 =
0.07834 0.02019 0.00531 0.00217
AFIX 43
H32B 2 0.695960 0.646475 0.880436 11.00000 -1.20000
AFIX 0
C33B 1 0.716033 0.612406 0.837993 11.00000 0.05279 0.08927 =
0.08222 0.00775 -0.00219 -0.00065
C37B 1 0.741250 0.603902 0.785327 11.00000 0.06658 0.08402 =
0.08987 0.02246 -0.00353 0.00333
N23A 3 0.752189 0.577206 0.772269 11.00000 0.05721 0.09038 =
0.09429 0.02149 0.00290 -0.00463
C36B 1 0.740074 0.558986 0.814613 11.00000 0.04745 0.08775 =
0.08414 0.02096 -0.01404 -0.00617
C35B 1 0.716238 0.564635 0.868586 11.00000 0.06220 0.10426 =
0.07657 0.01435 0.00863 -0.01113
AFIX 43
H35B 2 0.708748 0.550294 0.894520 11.00000 -1.20000
AFIX 0
C34B 1 0.704362 0.591404 0.882142 11.00000 0.05634 0.11555 =
0.08646 0.01279 -0.00508 -0.00677
N24A 3 0.774550 0.528007 0.745568 11.00000 0.07103 0.06607 =
0.08460 0.01142 0.00179 -0.01056
AFIX 43
H24B 2 0.780697 0.543704 0.728993 11.00000 -1.20000
AFIX 0
N26A 3 0.825418 0.496355 0.557226 11.00000 0.03971 0.06189 =
0.10968 -0.00928 -0.01072 -0.00568
C44B 1 0.834045 0.477040 0.515632 11.00000 0.03821 0.07150 =
0.10718 0.01326 -0.00259 -0.00674
C43B 1 0.829949 0.447937 0.529867 11.00000 0.03678 0.05207 =
0.14958 -0.00009 -0.00640 0.00049
AFIX 43
H43B 2 0.835316 0.434132 0.501746 11.00000 -1.20000
AFIX 0
C42B 1 0.817120 0.441668 0.589928 11.00000 0.04235 0.06271 =
0.14332 0.01689 -0.01611 0.00638
C41B 1 0.809290 0.462197 0.636235 11.00000 0.03810 0.06348 =
0.13035 0.01257 -0.00735 -0.00877
C45B 1 0.812466 0.489813 0.616108 11.00000 0.03810 0.06304 =
0.09070 0.02146 -0.01166 -0.01088
N25A 3 0.801704 0.510445 0.653998 11.00000 0.04308 0.06485 =
0.10797 0.00160 -0.01071 -0.01082
C38B 1 0.787531 0.505564 0.712327 11.00000 0.04150 0.10280 =
0.08324 0.02979 -0.01526 -0.02759
C39B 1 0.785497 0.478245 0.735039 11.00000 0.04746 0.08676 =
0.11851 0.03752 -0.01574 -0.00759
AFIX 43
H39B 2 0.777503 0.474730 0.774467 11.00000 -1.20000
AFIX 0
C40B 1 0.795548 0.457674 0.697455 11.00000 0.04166 0.07686 =
0.12543 0.02719 -0.01041 -0.00799
AFIX 43
H40B 2 0.793625 0.439521 0.711296 11.00000 -1.20000
AFIX 0
N27A 3 0.851851 0.511473 0.443339 11.00000 0.05450 0.07027 =
0.09547 -0.02045 -0.00365 -0.00802
AFIX 43
H27B 2 0.848823 0.522264 0.474005 11.00000 -1.20000
AFIX 0
N28A 3 0.860157 0.552802 0.394683 11.00000 0.04826 0.07042 =
0.08247 -0.00246 -0.00270 0.00083
N29A 3 0.868607 0.596305 0.359151 11.00000 0.05159 0.07554 =
0.08066 0.00389 0.00572 -0.00131
AFIX 43
H29A 2 0.863148 0.600703 0.395846 11.00000 -1.20000
AFIX 116
N30A 3 0.877737 0.645647 0.416164 11.00000 0.04681 0.06437 =
0.12071 -0.00356 0.00538 -0.00204
C43A 1 0.877434 0.644563 0.353672 11.00000 0.06171 0.07956 =
0.11309 0.02341 0.01869 0.00956
C44A 1 0.876269 0.668436 0.320106 11.00000 0.04991 0.12312 =
0.17039 0.05522 -0.00310 0.00058
AFIX 43
H44A 2 0.876061 0.667695 0.277395 11.00000 -1.20000
AFIX 115
C45A 1 0.875407 0.693394 0.349031 11.00000 0.05386 0.05229 =
0.26248 0.05747 -0.01129 -0.00569
C46A 1 0.875711 0.694478 0.411523 11.00000 0.08013 0.07778 =
0.14018 0.02256 -0.00300 -0.01258
C51A 1 0.876876 0.670605 0.445090 11.00000 0.06554 0.07655 =
0.11348 -0.00754 0.01476 -0.00719
C50A 1 0.877180 0.671689 0.507581 11.00000 0.04892 0.04897 =
0.19130 -0.01083 0.01561 -0.00362
C49A 1 0.876319 0.696646 0.536508 11.00000 0.06401 0.10578 =
0.19885 -0.02306 0.03049 -0.00519
AFIX 43
H49A 2 0.876527 0.697387 0.579218 11.00000 -1.20000
AFIX 115
C48A 1 0.875154 0.720519 0.502943 11.00000 0.08639 0.05723 =
0.23437 -0.01397 0.00136 0.00276
AFIX 43
H48A 2 0.874565 0.737576 0.522713 11.00000 -1.20000
AFIX 115
C47A 1 0.874850 0.719436 0.440451 11.00000 0.07026 0.07666 =
0.22688 0.00841 -0.00736 -0.00411
AFIX 43
H47A 2 0.874054 0.735752 0.417511 11.00000 -1.20000
AFIX 0
N31A 3 0.885266 0.647355 0.547339 11.00000 0.07071 0.08043 =
0.12700 -0.02398 0.02654 -0.01083
AFIX 43
H31A 2 0.889767 0.632574 0.526587 11.00000 -1.20000
AFIX 0
N32A 3 0.928918 0.597478 0.591582 11.00000 0.05630 0.08203 =
0.09772 -0.01763 0.00043 -0.00513
N33A 3 0.986289 0.571060 0.512013 11.00000 0.05139 0.08323 =
0.09870 -0.01904 0.00640 -0.00842
AFIX 43
H33B 2 0.980562 0.588754 0.512542 11.00000 -1.20000
AFIX 0
N35A 3 1.042482 0.662512 0.477610 11.00000 0.06982 0.09830 =
0.26393 0.04878 -0.01015 0.00852
O1A 4 0.425421 0.667145 0.275136 11.00000 0.06257 0.14452 =
0.19174 0.06130 -0.00005 -0.00004
O2A 4 0.397285 0.626778 0.299444 11.00000 0.12863 0.10288 =
0.13379 0.00559 0.00909 0.01355
O3A 4 0.489165 0.560635 0.532494 11.00000 0.06969 0.09642 =
0.08080 -0.01091 0.01279 -0.03000
O4A 4 0.579609 0.603407 0.176890 11.00000 0.09669 0.07296 =
0.07609 0.01014 0.02627 -0.00642
O5A 4 0.554147 0.688668 0.522223 11.00000 0.15016 0.07241 =
0.11235 0.00169 0.05018 0.01822
O6A 4 0.595289 0.554679 0.731759 11.00000 0.07745 0.08854 =
0.07997 -0.01025 0.01031 -0.00292
O7A 4 0.693872 0.420324 0.414576 11.00000 0.06991 0.06442 =
0.09464 -0.00165 0.00210 -0.00754
O8A 4 0.744455 0.577372 0.134542 11.00000 0.11244 0.08218 =
0.07623 -0.00174 0.02698 -0.01628
O9A 4 0.704294 0.703587 0.707801 11.00000 0.10734 0.09422 =
0.08533 0.00843 0.02122 -0.01068
O10A 4 0.747520 0.510862 0.836185 11.00000 0.09357 0.10101 =
0.09095 0.02418 0.00837 -0.01554
O11A 4 0.850546 0.467228 0.410698 11.00000 0.05888 0.07977 =
0.13861 -0.02120 0.00499 -0.00039
O12A 4 0.881916 0.614815 0.262470 11.00000 0.09688 0.11613 =
0.10202 0.02160 0.02691 0.00120
O13A 4 0.875663 0.657281 0.654544 11.00000 0.08616 0.09884 =
0.14331 -0.03510 0.02057 0.00956
O14A 4 1.015300 0.536568 0.451218 11.00000 0.07004 0.10634 =
0.12538 -0.02496 0.01218 0.00227
O15A 4 1.071905 0.648624 0.525695 11.00000 0.14184 0.11745 =
0.20699 -0.00219 0.02402 0.00974
O16A 4 1.017847 0.683287 0.490871 11.00000 0.07068 0.14438 =
0.32015 0.00796 -0.00518 0.00895
C17B 1 0.727461 0.609996 0.212153 11.00000 0.05611 0.05565 =
0.08330 -0.00995 0.00490 -0.00802
C18B 1 0.729027 0.632410 0.171136 11.00000 0.10232 0.07457 =
0.06743 -0.00584 0.01311 -0.02428
AFIX 43
H18B 2 0.732658 0.630162 0.129740 11.00000 -1.20000
AFIX 0
C19B 1 0.724686 0.657963 0.197997 11.00000 0.10303 0.06788 =
0.09122 -0.00962 0.02498 -0.01824
AFIX 43
H19B 2 0.724549 0.674106 0.174606 11.00000 -1.20000
AFIX 0
C20B 1 0.720193 0.659361 0.265374 11.00000 0.05442 0.06096 =
0.09419 -0.00607 0.00305 -0.01524
C21B 1 0.717795 0.685445 0.300153 11.00000 0.04122 0.05970 =
0.08905 0.00148 0.00054 -0.00574
C22B 1 0.713982 0.709453 0.265946 11.00000 0.07491 0.05833 =
0.08897 -0.00401 0.00962 -0.00517
AFIX 43
H22B 2 0.712889 0.709685 0.223003 11.00000 -1.20000
AFIX 0
C23B 1 0.711891 0.733283 0.300385 11.00000 0.07656 0.06415 =
0.09766 0.01293 0.00494 -0.00018
AFIX 43
H23B 2 0.710205 0.750445 0.280559 11.00000 -1.20000
AFIX 0
C24B 1 0.712284 0.732016 0.368024 11.00000 0.06903 0.06571 =
0.09127 -0.00353 0.00276 -0.00586
AFIX 43
H24C 2 0.711245 0.748530 0.389802 11.00000 -1.20000
AFIX 0
C25B 1 0.714167 0.706850 0.400989 11.00000 0.05553 0.05257 =
0.08849 0.00195 -0.00562 -0.00218
C26B 1 0.715038 0.703674 0.468263 11.00000 0.05443 0.05111 =
0.07498 -0.00674 0.00049 -0.00293
C27B 1 0.707504 0.725538 0.510520 11.00000 0.09506 0.06664 =
0.09203 -0.00369 0.01118 0.00007
AFIX 43
H27C 2 0.700870 0.743537 0.494769 11.00000 -1.20000
AFIX 0
C28B 1 0.709766 0.720829 0.576173 11.00000 0.09196 0.06137 =
0.09131 -0.00456 0.01416 -0.00669
AFIX 43
H28B 2 0.703731 0.735744 0.601230 11.00000 -1.20000
AFIX 0
C29B 1 0.720492 0.695151 0.602591 11.00000 0.06355 0.06535 =
0.08162 -0.00323 0.00841 -0.00365
C46B 1 0.861974 0.525202 0.386930 11.00000 0.05117 0.06951 =
0.08932 -0.00940 -0.00656 -0.00855
C47B 1 0.874480 0.513261 0.334182 11.00000 0.06433 0.08015 =
0.07480 -0.01430 0.00559 -0.00701
AFIX 43
H47B 2 0.878146 0.494063 0.332655 11.00000 -1.20000
AFIX 0
C48B 1 0.881972 0.529004 0.282249 11.00000 0.05064 0.10386 =
0.11200 -0.04616 -0.00200 -0.00063
AFIX 43
H48B 2 0.888014 0.520156 0.246164 11.00000 -1.20000
AFIX 0
C49B 1 0.880390 0.557729 0.284606 11.00000 0.04795 0.10503 =
0.10189 -0.01050 0.00326 -0.00262
AFIX 43
H49B 2 0.885317 0.569266 0.251875 11.00000 -1.20000
AFIX 0
C50B 1 0.869654 0.568019 0.347010 11.00000 0.04108 0.07929 =
0.07463 -0.00557 -0.00742 -0.00068
O2W 4 0.786603 0.598089 0.453452 11.00000 0.06754 0.08525 =
0.13823 -0.00064 0.02073 0.00515
O1W 4 0.642006 0.606145 0.436216 11.00000 0.07390 0.07255 =
0.11600 0.00646 0.02040 0.00554
O4W 4 0.790700 0.559833 0.562546 11.00000 0.10911 0.12329 =
0.18165 0.02765 -0.02299 -0.01933
O5W 4 0.669729 0.553211 0.498519 11.00000 0.10671 0.10399 =
0.13420 0.00063 0.02051 -0.01221
O3W 4 0.752058 0.603095 0.604814 11.00000 0.09788 0.16217 =
0.22168 0.05110 0.02400 0.00097
O6W 4 0.699129 0.558269 0.379893 11.00000 0.07643 0.07625 =
0.12948 -0.00162 0.01719 -0.00420
CL4 6 0.895285 0.459591 0.189987 11.00000 0.09495 0.15019 =
0.20408 0.02536 0.00679 -0.00073
AFIX 66
C2R 1 0.905066 0.430161 0.238841 11.00000 0.06012 0.11096 =
0.14799 -0.02506 -0.00013 -0.00030
C3R 1 0.892740 0.431536 0.297266 11.00000 0.07518 0.10867 =
0.13417 -0.03246 0.00731 -0.01632
AFIX 43
H3R 2 0.878930 0.448184 0.311597 11.00000 -1.20000
AFIX 65
C4R 1 0.900619 0.408550 0.334722 11.00000 0.08958 0.16840 =
0.16559 -0.06069 -0.01476 -0.04658
AFIX 43
H4R 2 0.892194 0.409490 0.374653 11.00000 -1.20000
AFIX 65
C5R 1 0.920825 0.384191 0.313753 11.00000 0.08416 0.13721 =
0.18169 -0.00983 -0.02505 -0.01074
AFIX 43
H5R 2 0.926210 0.368481 0.339353 11.00000 -1.20000
AFIX 65
C6R 1 0.933152 0.382816 0.255329 11.00000 0.08965 0.12239 =
0.19308 -0.05042 -0.00053 0.01111
AFIX 43
H6R 2 0.946962 0.366167 0.240998 11.00000 -1.20000
AFIX 65
C7R 1 0.925273 0.405801 0.217872 11.00000 0.07016 0.15287 =
0.17333 -0.03895 0.00866 0.00185
AFIX 43
H7R 2 0.933698 0.404861 0.177941 11.00000 -1.20000
AFIX 0
PART 1
S1C 7 0.707606 0.802708 0.531199 31.00000 0.08528 0.04714 =
0.06705 -0.01873 -0.00032 0.00223
O3C 4 0.686281 0.788308 0.468752 31.00000 0.22577 0.06080 =
0.07436 -0.01270 0.02276 0.00325
C1C 1 0.789559 0.805991 0.530190 31.00000 0.10161 0.11899 =
0.21725 0.06515 0.05402 0.04018
F1C 8 0.809005 0.780375 0.526399 31.00000 0.15202 0.10959 =
0.30153 0.02601 0.07545 0.06472
O1C 4 0.713412 0.789220 0.591608 31.00000 0.15211 0.04830 =
0.09289 -0.00751 0.04118 0.01383
O2C 4 0.690296 0.831177 0.527078 31.00000 0.10657 0.08294 =
0.08611 -0.01529 -0.00743 0.02585
F2C 8 0.820824 0.819690 0.586158 31.00000 0.12428 0.10833 =
0.22227 0.02087 -0.01444 -0.02544
F3C 8 0.793793 0.819573 0.475535 31.00000 0.21387 0.12362 =
0.22214 0.01287 0.11180 -0.02346
C1AA 1 0.868224 0.893744 0.603682 31.00000 0.01751 0.04259 =
0.03905 0.00338 -0.00388 -0.00543
CL1A 6 0.881279 0.927708 0.607897 31.00000 0.13089 0.13012 =
0.12336 -0.02312 0.01426 -0.03650
CL2A 6 0.804825 0.885594 0.529843 31.00000 0.08314 0.11104 =
0.09084 -0.01357 -0.00808 -0.00703
CL3A 6 0.927986 0.873095 0.610723 31.00000 0.08461 0.15681 =
0.19355 -0.04072 -0.02077 0.02663
PART 0
CL1B 6 0.565826 0.744774 0.062619 11.00000 0.18215 0.09577 =
0.19167 0.04725 0.06979 0.00928
CL2B 6 0.498232 0.775664 0.138890 11.00000 0.21249 0.10561 =
0.15540 0.03077 0.05158 0.02381
CL3B 6 0.435884 0.739806 0.033119 11.00000 0.16392 0.12604 =
0.30021 0.04959 -0.00874 -0.04895
C1BB 1 0.497464 0.762219 0.060230 11.00000 0.09335 0.11210 =
0.15292 0.03380 0.00176 -0.00083
PART 2
O1E 4 0.860528 0.845075 0.435478 -31.00000 0.05637
O2E 4 0.824044 0.793819 0.367456 -31.00000 0.07775
PART 0
PART 1
O1Z 4 0.357710 0.758152 0.285769 61.00000 0.24183
O2Z 4 0.378189 0.723182 0.203339 61.00000 0.19046
O1X 4 0.432647 0.659148 1.012423 41.00000 71.00000
O2X 4 0.395510 0.651191 0.107079 41.00000 71.00000
O3X 4 0.668907 0.318060 -0.018296 41.00000 71.00000
PART 0
PART 2
O4X 4 0.667426 0.340367 -0.086158 -41.00000 71.00000
O3Z 4 0.355556 0.768112 0.345521 -61.00000 0.21025
O4Z 4 0.381855 0.741955 0.247060 -61.00000 0.20204
O3E 4 0.878273 0.836167 0.631548 -31.00000 0.05425
O4E 4 0.984739 0.864365 0.601208 -31.00000 0.05592
O5E 4 0.915328 0.795162 0.491270 -31.00000 0.08101
O6E 4 1.025061 0.856367 0.426127 -31.00000 0.16539
RESI IBU 1
PART 0
O1 4 0.406356 0.645892 0.612891 11.00000 0.10183 0.11502 =
0.16069 -0.05961 0.02884 -0.02026
C1 1 0.414891 0.630185 0.667234 11.00000 0.11113 0.15740 =
0.09677 -0.03015 0.02776 -0.02405
C2 1 0.397370 0.642109 0.723176 11.00000 0.14360
PART 2
C4 1 0.326156 0.652535 0.699621 -21.00000 0.16788
PART 0
C3 1 0.411763 0.626828 0.784081 11.00000 0.19447
RESI IBU 2
O1 4 0.569042 0.502474 0.219125 11.00000 0.06646 0.05993 =
0.07831 -0.01248 0.01370 -0.00550
C1 1 0.572020 0.501567 0.156679 11.00000 0.06795 0.07355 =
0.10835 -0.02350 0.00595 -0.01225
AFIX 23
H1A 2 0.615044 0.509955 0.154358 11.00000 -1.20000
H1B 2 0.535137 0.513020 0.131765 11.00000 -1.20000
AFIX 0
C2 1 0.566998 0.474105 0.126364 11.00000 0.08107 0.09618 =
0.16814 -0.05021 0.01039 -0.01131
AFIX 13
H2 2 0.603682 0.462925 0.153623 11.00000 -1.20000
AFIX 0
C4 1 0.501819 0.462460 0.134269 11.00000 0.14636 0.17418 =
0.24366 -0.10111 0.06777 -0.08665
AFIX 33
H4A 2 0.494747 0.444340 0.115504 11.00000 -1.50000
H4B 2 0.504111 0.461167 0.178724 11.00000 -1.50000
H4C 2 0.464297 0.474317 0.113709 11.00000 -1.50000
AFIX 0
C3 1 0.575169 0.471063 0.061207 11.00000 0.12108 0.16743 =
0.19114 -0.11349 0.05765 -0.04005
AFIX 33
H3A 2 0.570402 0.451901 0.049004 11.00000 -1.50000
H3B 2 0.540511 0.481767 0.032231 11.00000 -1.50000
H3C 2 0.619898 0.477548 0.060106 11.00000 -1.50000
AFIX 0
RESI IBU 3
O1 4 0.547542 0.743309 0.319456 11.00000 0.09521 0.04224 =
0.12081 0.00483 0.00341 -0.00216
C1 1 0.543426 0.762578 0.365001 11.00000 0.09581 0.06096 =
0.15429 -0.00236 0.00763 -0.00550
AFIX 23
H1A 2 0.585365 0.762069 0.399250 11.00000 -1.20000
H1B 2 0.505337 0.757934 0.382599 11.00000 -1.20000
AFIX 0
C2 1 0.533401 0.790690 0.337872 11.00000 0.10778 0.06281 =
0.17932 0.00230 -0.00889 0.00148
AFIX 13
H2 2 0.491513 0.790445 0.302728 11.00000 -1.20000
AFIX 0
C4 1 0.523216 0.811269 0.384874 11.00000 0.19293 0.08069 =
0.25683 -0.03820 -0.00067 0.02592
AFIX 33
H4A 2 0.516860 0.829309 0.365654 11.00000 -1.50000
H4B 2 0.483286 0.806384 0.398747 11.00000 -1.50000
H4C 2 0.562892 0.811468 0.420723 11.00000 -1.50000
AFIX 0
C3 1 0.591592 0.797534 0.310970 11.00000 0.14517 0.07737 =
0.17145 0.04185 0.02937 -0.01217
AFIX 33
H3A 2 0.585403 0.815849 0.293181 11.00000 -1.50000
H3B 2 0.633841 0.796775 0.343967 11.00000 -1.50000
H3C 2 0.593298 0.784421 0.278301 11.00000 -1.50000
AFIX 0
RESI IBU 4
O1 4 0.624681 0.451743 0.728443 11.00000 0.06960 0.07441 =
0.07336 0.02284 0.00485 0.00118
C1 1 0.614568 0.453965 0.788403 11.00000 0.06103 0.10233 =
0.08356 0.03791 0.00600 0.00626
AFIX 23
H1A 2 0.570554 0.463014 0.783876 11.00000 -1.20000
H1B 2 0.649538 0.466414 0.812617 11.00000 -1.20000
AFIX 0
C2 1 0.615267 0.428998 0.827399 11.00000 0.09052 0.11280 =
0.09087 0.02168 -0.00008 -0.00405
AFIX 13
H2 2 0.583701 0.415456 0.801612 11.00000 -1.20000
AFIX 0
C4 1 0.598380 0.431533 0.889241 11.00000 0.10221 0.15304 =
0.10337 0.04998 0.01100 -0.01178
AFIX 33
H4A 2 0.601008 0.413621 0.908898 11.00000 -1.50000
H4B 2 0.630532 0.443852 0.916375 11.00000 -1.50000
H4C 2 0.552642 0.438770 0.882580 11.00000 -1.50000
AFIX 0
C3 1 0.685869 0.417777 0.839687 11.00000 0.09343 0.16275 =
0.14241 0.06411 0.02517 0.06279
AFIX 33
H3A 2 0.689613 0.401327 0.865135 11.00000 -1.50000
H3B 2 0.695663 0.413360 0.800019 11.00000 -1.50000
H3C 2 0.718158 0.431361 0.861882 11.00000 -1.50000
AFIX 0
RESI IBU 5
O1 4 0.744134 0.436062 0.183654 11.00000 0.07188 0.05818 =
0.08749 -0.01622 0.00792 -0.00440
C1 1 0.745834 0.407505 0.183960 11.00000 0.07610 0.06517 =
0.09161 -0.01204 -0.00606 -0.00468
AFIX 23
H1A 2 0.703617 0.400424 0.191515 11.00000 -1.20000
H1B 2 0.783895 0.401194 0.218341 11.00000 -1.20000
AFIX 0
C2 1 0.753700 0.396482 0.123254 11.00000 0.09884 0.07984 =
0.09488 -0.02604 0.00735 0.00137
AFIX 13
H2 2 0.797437 0.404102 0.119231 11.00000 -1.20000
AFIX 0
C4 1 0.702950 0.404141 0.063292 11.00000 0.13466 0.09153 =
0.11850 -0.02940 0.00251 0.00522
AFIX 33
H4A 2 0.715033 0.395378 0.028181 11.00000 -1.50000
H4B 2 0.657982 0.398125 0.064814 11.00000 -1.50000
H4C 2 0.702902 0.423890 0.057969 11.00000 -1.50000
AFIX 0
C3 1 0.764023 0.366109 0.126180 11.00000 0.16169 0.09773 =
0.10085 -0.02260 0.01728 0.01442
AFIX 33
H3A 2 0.768965 0.359570 0.086020 11.00000 -1.50000
H3B 2 0.804787 0.361728 0.158966 11.00000 -1.50000
H3C 2 0.725014 0.357318 0.135454 11.00000 -1.50000
AFIX 0
RESI IBU 6
O1 4 0.677288 0.600229 0.929862 11.00000 0.07935 0.11476 =
0.08141 0.01968 0.00740 -0.00684
C1 1 0.652785 0.580780 0.964767 11.00000 0.10404 0.13493 =
0.08520 0.01412 0.01047 -0.03007
AFIX 23
H1A 2 0.691424 0.570467 0.990603 11.00000 -1.20000
H1B 2 0.623735 0.567813 0.935711 11.00000 -1.20000
AFIX 0
C2 1 0.613219 0.592539 1.006540 11.00000 0.13112 0.11837 =
0.09595 -0.01221 0.03743 -0.03886
AFIX 13
H2 2 0.645356 0.604088 1.037677 11.00000 -1.20000
AFIX 0
C4 1 0.565649 0.611810 0.963606 11.00000 0.09644 0.15453 =
0.17002 -0.02763 0.03662 -0.01984
AFIX 33
H4A 2 0.536907 0.620764 0.986464 11.00000 -1.50000
H4B 2 0.591704 0.625519 0.948045 11.00000 -1.50000
H4C 2 0.537462 0.601653 0.928444 11.00000 -1.50000
AFIX 0
C3 1 0.589940 0.570464 1.043153 11.00000 0.16161 0.15849 =
0.11672 -0.04273 0.06098 -0.07711
AFIX 33
H3A 2 0.564300 0.578568 1.070023 11.00000 -1.50000
H3B 2 0.561211 0.557638 1.014340 11.00000 -1.50000
H3C 2 0.629203 0.560858 1.068856 11.00000 -1.50000
AFIX 0
RESI IBU 7
O1 4 0.812458 0.415825 0.610670 11.00000 0.04851 0.05754 =
0.19793 0.02254 0.00711 -0.00579
C1 1 0.807845 0.395280 0.565818 11.00000 0.06002 0.05282 =
0.25517 0.00484 0.01345 -0.00226
AFIX 23
H1A 2 0.850908 0.393899 0.554001 11.00000 -1.20000
H1B 2 0.771709 0.399733 0.528001 11.00000 -1.20000
AFIX 0
C2 1 0.792518 0.368723 0.592420 11.00000 0.14159
AFIX 13
H2 2 0.833304 0.363007 0.625482 11.00000 -1.20000
AFIX 0
C4 1 0.734464 0.371501 0.621780 11.00000 0.14367
AFIX 33
H4A 2 0.725627 0.353921 0.638685 11.00000 -1.50000
H4B 2 0.745919 0.384903 0.655461 11.00000 -1.50000
H4C 2 0.694169 0.377481 0.590250 11.00000 -1.50000
AFIX 0
C3 1 0.779870 0.347944 0.540759 11.00000 0.21369
AFIX 33
H3A 2 0.769703 0.330354 0.556759 11.00000 -1.50000
H3B 2 0.741606 0.353737 0.506759 11.00000 -1.50000
H3C 2 0.820092 0.346256 0.525230 11.00000 -1.50000
AFIX 0
RESI IBU 8
O1 4 0.879736 0.716054 0.303458 11.00000 0.07729 0.08996 =
0.23133 0.03956 0.00617 0.00228
C1 1 0.887065 0.715285 0.242349 11.00000 0.14917
C2 1 0.897689 0.742065 0.213963 11.00000 0.17426
C4 1 0.962417 0.751863 0.257995 11.00000 0.25057
C3 1 0.842273 0.761407 0.218686 11.00000 0.18096
RESI IBU 9
O1 4 0.915650 0.564605 0.772739 11.00000 0.08477 0.13630 =
0.08529 0.00571 0.01509 0.00812
C1 1 0.910741 0.579273 0.825636 11.00000 0.06850 0.19262 =
0.10585 0.00936 0.01594 0.00428
AFIX 23
H1A 2 0.866662 0.588689 0.814767 11.00000 -1.20000
H1B 2 0.945933 0.593514 0.833303 11.00000 -1.20000
AFIX 0
C2 1 0.916853 0.564714 0.886233 11.00000 0.14883 0.30701 =
0.08508 0.00511 0.03248 0.06027
AFIX 13
H2 2 0.882588 0.549858 0.875807 11.00000 -1.20000
AFIX 0
C3 1 0.983605 0.550186 0.907647 11.00000 0.16471 0.36582 =
0.13275 0.09125 0.00691 0.02284
AFIX 33
H3A 2 0.986103 0.540911 0.947151 11.00000 -1.50000
H3B 2 0.987647 0.536828 0.876191 11.00000 -1.50000
H3C 2 1.020389 0.563390 0.913499 11.00000 -1.50000
AFIX 0
C4 1 0.902073 0.579152 0.941039 11.00000 0.22057 0.33248 =
0.12015 0.00570 0.04198 0.02938
AFIX 33
H4A 2 0.908651 0.566577 0.976255 11.00000 -1.50000
H4B 2 0.932632 0.594652 0.952879 11.00000 -1.50000
H4C 2 0.855345 0.585595 0.929553 11.00000 -1.50000
AFIX 0
RESI IBU 10
O1 4 1.042619 0.586789 0.242475 11.00000 0.06515 0.28861 =
0.12688 0.01980 -0.00567 0.00874
C1 1 1.036243 0.560246 0.218268 11.00000 0.14989
AFIX 23
H1A 2 0.993151 0.552414 0.222040 11.00000 -1.20000
H1B 2 1.073274 0.548944 0.243470 11.00000 -1.20000
AFIX 0
C2 1 1.038048 0.559090 0.151220 11.00000 0.19016
AFIX 13
H2 2 0.997443 0.568857 0.125842 11.00000 -1.20000
AFIX 0
C3 1 1.037154 0.530657 0.125660 11.00000 0.24350
AFIX 33
H3A 2 1.038420 0.531502 0.081981 11.00000 -1.50000
H3B 2 1.076536 0.520641 0.149869 11.00000 -1.50000
H3C 2 0.995925 0.521375 0.128541 11.00000 -1.50000
AFIX 0
C4 1 1.099604 0.571863 0.137996 11.00000 0.21688
AFIX 33
H4A 2 1.096812 0.570248 0.093495 11.00000 -1.50000
H4B 2 1.101798 0.591086 0.149698 11.00000 -1.50000
H4C 2 1.140151 0.562544 0.162213 11.00000 -1.50000
AFIX 0
RESI CL 11
PART 1
C1R 1 0.791640 0.491122 0.972646 51.00000 0.12403 0.09455 =
0.10862 -0.01481 0.02780 0.01024
CL1 6 0.713044 0.496115 0.986515 51.00000 0.32851 0.22152 =
0.18444 0.02452 0.05607 -0.06503
CL2 6 0.804337 0.461146 1.007712 51.00000 0.32851 0.22152 =
0.18444 0.02452 0.05607 -0.06503
CL3 6 0.833185 0.510134 1.029166 51.00000 0.32851 0.22152 =
0.18444 0.02452 0.05607 -0.06503
PART 0
PART 2
O111 4 0.808434 0.524329 1.022785 -51.00000 0.03435
RESI CL 12
PART 0
PART 1
C1R 1 0.180953 0.656986 0.626730 21.00000 0.20089
CL1 6 0.232856 0.630950 0.613037 21.00000 0.10664
CL2 6 0.229178 0.681392 0.600115 21.00000 0.26668
CL3 6 0.229056 0.660861 0.702834 21.00000 0.28125
RESI CL 13
PART 0
PART 2
CL1 6 0.152984 0.688436 0.681958 -21.00000 0.46253
CL2 6 0.030701 0.688589 0.679363 -21.00000 0.25819
CL3 6 0.082289 0.729269 0.642932 -21.00000 0.54356
C1R 1 0.076261 0.694435 0.625898 -21.00000 0.34435
RESI CL 14
PART 0
PART 1
C1R 1 0.888178 0.832954 0.310477 31.00000 0.13402
CL1 6 0.969815 0.828186 0.326070 31.00000 0.34795
CL2 6 0.869838 0.803304 0.342329 31.00000 0.38853
CL3 6 0.892807 0.850960 0.380657 31.00000 0.37054
HKLF 4
REM shelxt_a.res in P2(1)/c
REM R1 = 0.1971 for 18677 Fo > 4sig(Fo) and 0.2100 for all 22533 data
REM 2249 parameters refined using 148 restraints
END
WGHT 0.2000 0.0000
REM Highest difference peak 1.556, deepest hole -0.867, 1-sigma level 0.172
Q1 1 0.2269 0.6647 0.7274 11.00000 0.05 1.32
Q2 1 0.4338 0.6465 1.0500 11.00000 0.05 1.26
Q3 1 0.8862 0.4905 1.0082 11.00000 0.05 1.22
Q4 1 0.8686 0.8874 0.6091 11.00000 0.05 1.21
Q5 1 0.6322 0.3233 0.0228 11.00000 0.05 1.18
Q6 1 0.4111 0.6635 1.0566 11.00000 0.05 1.17
Q7 1 0.4432 0.5811 0.7030 11.00000 0.05 1.17
Q8 1 0.7667 0.5168 1.0132 11.00000 0.05 1.16
Q9 1 1.0343 0.7505 0.4331 11.00000 0.05 1.11
Q10 1 1.0964 0.8694 0.4804 11.00000 0.05 1.11
Q11 1 0.7652 0.4591 1.0060 11.00000 0.05 1.06
Q12 1 0.4284 0.6260 0.1015 11.00000 0.05 1.05
Q13 1 0.8263 0.5305 1.0354 11.00000 0.05 1.00
Q14 1 0.8081 0.4554 0.9874 11.00000 0.05 1.00
Q15 1 0.6495 0.8404 0.5636 11.00000 0.05 1.00
Q16 1 0.5022 0.6180 0.8052 11.00000 0.05 0.97
Q17 1 0.8834 0.8578 0.3835 11.00000 0.05 0.95
Q18 1 0.3474 0.8089 0.3982 11.00000 0.05 0.94
Q19 1 0.6367 0.8363 0.4613 11.00000 0.05 0.92
Q20 1 0.7273 0.5435 0.5284 11.00000 0.05 0.91
;
_shelx_res_checksum 81105
_chemical_properties_physical ', Air-sensitive'
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_caps_K_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1561024'
_audit_update_record
;
2017-07-08 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2016/4
_shelx_SHELXL_version_number 2016/4
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety
'C161 H151 N35 O26 K1, C1 F3 O3 S1, 3(C1 H1 Cl3), 6(H2 O)'
_chemical_formula_sum 'C165 H166 Cl9 F3 K N35 O35 S'
_chemical_formula_weight 3646.53
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 21/c'
_space_group_name_Hall '-P 2ybc'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 20.339(4)
_cell_length_b 49.532(10)
_cell_length_c 21.904(4)
_cell_angle_alpha 90
_cell_angle_beta 103.33(3)
_cell_angle_gamma 90
_cell_volume 21473(8)
_cell_formula_units_Z 4
_cell_measurement_temperature 100(2)
_cell_measurement_reflns_used 5452
_cell_measurement_theta_min 30.2
_cell_measurement_theta_max 67.9
_exptl_crystal_description plate
_exptl_crystal_colour yellow
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.128
_exptl_crystal_F_000 7584
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.150
_exptl_crystal_size_mid 0.100
_exptl_crystal_size_min 0.050
_exptl_absorpt_coefficient_mu 1.931
_shelx_estimated_absorpt_T_min 0.760
_shelx_estimated_absorpt_T_max 0.910
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.466
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_process_details 'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 100(2)
_diffrn_radiation_wavelength 1.54178
_diffrn_radiation_type CuK\a
_diffrn_source 'Rigaku MM007 rotating anode'
_diffrn_measurement_device_type 'partial chi'
_diffrn_measurement_method \w-scans
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number 99522
_diffrn_reflns_av_unetI/netI 0.0661
_diffrn_reflns_av_R_equivalents 0.1084
_diffrn_reflns_limit_h_min -20
_diffrn_reflns_limit_h_max 20
_diffrn_reflns_limit_k_min -48
_diffrn_reflns_limit_k_max 49
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_theta_min 1.784
_diffrn_reflns_theta_max 50.432
_diffrn_reflns_theta_full 50.432
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total 22365
_reflns_number_gt 15657
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'CrystalClear 2.1 b32, Rigaku 2014'
_computing_cell_refinement 'CrystalClear 2.1 b32, Rigaku 2014'
_computing_data_reduction 'CrystalClear 2.1 b32, Rigaku 2014'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics ?
_computing_publication_material 'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_special_details ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 22365
_refine_ls_number_parameters 1764
_refine_ls_number_restraints 448
_refine_ls_R_factor_all 0.2266
_refine_ls_R_factor_gt 0.2008
_refine_ls_wR_factor_ref 0.4875
_refine_ls_wR_factor_gt 0.4668
_refine_ls_goodness_of_fit_ref 2.734
_refine_ls_restrained_S_all 2.715
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.74050(14) 0.63332(5) 0.42867(14) 0.1079(8) Uani 1 1 d . . . . .
O2W O 0.7545(5) 0.6115(2) 0.5797(5) 0.144(3) Uani 1 1 d . . . . .
O3W O 0.8064(4) 0.58515(18) 0.4487(4) 0.121(3) Uani 1 1 d . . . . .
O1W O 0.6390(4) 0.60244(15) 0.4335(4) 0.103(2) Uani 1 1 d . . . . .
C10A C 0.4851(5) 0.57651(19) 0.4858(5) 0.080(3) Uani 1 1 d . . . . .
C20A C 0.5736(5) 0.60038(17) 0.2260(6) 0.087(3) Uani 1 1 d D . . . .
C21A C 0.5673(6) 0.6503(2) 0.2476(6) 0.096(3) Uani 1 1 d . . . . .
C22A C 0.5672(6) 0.6584(2) 0.1829(5) 0.093(3) Uani 1 1 d . . . . .
H22A H 0.570313 0.645203 0.152202 0.112 Uiso 1 1 calc R U . . .
C23A C 0.5624(7) 0.6859(3) 0.1674(8) 0.134(5) Uani 1 1 d . . . . .
H23A H 0.560020 0.691772 0.125629 0.161 Uiso 1 1 calc R U . . .
C24A C 0.5612(7) 0.7053(3) 0.2169(7) 0.116(4) Uani 1 1 d . . . . .
H24A H 0.559431 0.723957 0.206856 0.139 Uiso 1 1 calc R U . . .
C25A C 0.5626(6) 0.6973(2) 0.2817(7) 0.107(4) Uani 1 1 d . . . . .
C26A C 0.5580(6) 0.7152(2) 0.3312(9) 0.115(5) Uani 1 1 d . . . . .
C27A C 0.5624(6) 0.7067(2) 0.3962(8) 0.114(4) Uani 1 1 d . . . . .
H27A H 0.560391 0.719906 0.427141 0.137 Uiso 1 1 calc R U . . .
C28A C 0.5697(6) 0.6790(2) 0.4135(5) 0.104(4) Uani 1 1 d D . . . .
C29A C 0.5685(5) 0.66925(19) 0.3008(7) 0.095(3) Uani 1 1 d . . . . .
C30A C 0.5723(7) 0.6710(3) 0.4801(5) 0.112(4) Uani 1 1 d D . . . .
C34A C 0.5952(4) 0.60842(16) 0.6827(3) 0.113(4) Uani 1 1 d G . . . .
H34A H 0.596051 0.599338 0.721116 0.136 Uiso 1 1 calc R U . . .
C35A C 0.6043(4) 0.59396(10) 0.6309(4) 0.088(3) Uani 1 1 d G . . . .
N8A N 0.6030(3) 0.60725(12) 0.5748(3) 0.090(2) Uani 1 1 d G . . . .
C31A C 0.5928(4) 0.63499(13) 0.5704(3) 0.095(3) Uani 1 1 d G . . . .
C32A C 0.5837(4) 0.64945(10) 0.6223(4) 0.101(3) Uani 1 1 d G . . . .
H32A H 0.576678 0.668411 0.619329 0.121 Uiso 1 1 calc R U . . .
C33A C 0.5849(4) 0.63616(16) 0.6784(3) 0.112(4) Uani 1 1 d G . . . .
H33A H 0.578742 0.646045 0.713850 0.134 Uiso 1 1 calc R U . . .
C36A C 0.6105(6) 0.5486(2) 0.6774(6) 0.094(3) Uani 1 1 d . . . . .
C37A C 0.6925(4) 0.44649(19) 0.3864(4) 0.076(3) Uani 1 1 d D . . . .
C38A C 0.7404(5) 0.58368(16) 0.1732(5) 0.081(3) Uani 1 1 d D . . . .
C39A C 0.7271(7) 0.6922(2) 0.6573(4) 0.104(3) Uani 1 1 d D . . . .
C40A C 0.7638(7) 0.5324(3) 0.7813(9) 0.126(5) Uani 1 1 d . . . . .
C41A C 0.8484(5) 0.4826(3) 0.4320(4) 0.151(7) Uani 1 1 d D . . . .
C42A C 0.8836(5) 0.6163(4) 0.2969(8) 0.131(5) Uani 1 1 d . . . . .
C50A C 0.8820(3) 0.67205(16) 0.4842(4) 0.126(5) Uani 1 1 d G . . . .
C49A C 0.8820(4) 0.69709(19) 0.5128(5) 0.163(7) Uani 1 1 d G . . . .
H49A H 0.881275 0.698143 0.555963 0.195 Uiso 1 1 calc R U . . .
C48A C 0.8832(4) 0.72058(15) 0.4784(6) 0.150(6) Uani 1 1 d G . . . .
H48A H 0.883200 0.737689 0.497958 0.180 Uiso 1 1 calc R U . . .
C47A C 0.8843(4) 0.71903(11) 0.4153(6) 0.190(11) Uani 1 1 d G . . . .
H47A H 0.885051 0.735083 0.391701 0.228 Uiso 1 1 calc R U . . .
C46A C 0.8842(3) 0.69399(12) 0.3866(4) 0.143(6) Uani 1 1 d G . . . .
C51A C 0.8831(2) 0.67050(11) 0.4210(4) 0.106(4) Uani 1 1 d G . . . .
N30A N 0.8830(3) 0.64546(12) 0.3924(4) 0.114(3) Uani 1 1 d G . . . .
C43A C 0.8841(3) 0.64391(17) 0.3293(4) 0.109(4) Uani 1 1 d G . . . .
C44A C 0.8853(4) 0.6674(2) 0.2948(4) 0.148(6) Uani 1 1 d G . . . .
H44A H 0.886034 0.666343 0.251667 0.178 Uiso 1 1 calc R U . . .
C45A C 0.8853(4) 0.69244(18) 0.3235(4) 0.153(7) Uani 1 1 d G . . . .
C52A C 0.8906(6) 0.6439(2) 0.5942(9) 0.117(4) Uani 1 1 d . . . . .
C60A C 0.9707(3) 0.55627(15) 0.5616(3) 0.135(4) Uani 1 1 d G . . . .
C59A C 0.9853(4) 0.52952(14) 0.5787(5) 0.129(4) Uani 1 1 d G . . . .
H59A H 1.000757 0.517634 0.551014 0.155 Uiso 1 1 calc R U . . .
C58A C 0.9773(4) 0.52017(11) 0.6364(5) 0.142(4) Uani 1 1 d G . . . .
H58A H 0.987254 0.501895 0.648108 0.171 Uiso 1 1 calc R U . . .
C57A C 0.9547(4) 0.53757(12) 0.6770(4) 0.135(4) Uani 1 1 d G . . . .
H57A H 0.949174 0.531178 0.716401 0.162 Uiso 1 1 calc R U . . .
C56A C 0.9401(3) 0.56431(11) 0.6599(3) 0.130(4) Uani 1 1 d G . . . .
C61A C 0.9481(2) 0.57366(11) 0.6022(3) 0.117(3) Uani 1 1 d G . . . .
N32A N 0.9335(3) 0.60040(12) 0.5851(3) 0.119(3) Uani 1 1 d G . . . .
C53A C 0.9109(3) 0.61780(11) 0.6257(4) 0.118(3) Uani 1 1 d G . . . .
C54A C 0.9028(4) 0.60845(14) 0.6833(4) 0.131(4) Uani 1 1 d G . . . .
H54A H 0.887377 0.620340 0.711053 0.157 Uiso 1 1 calc R U . . .
C55A C 0.9174(4) 0.58171(15) 0.7004(3) 0.139(4) Uani 1 1 d DG . . . .
C62A C 1.0091(7) 0.5616(3) 0.4509(6) 0.144(4) Uani 1 1 d D . . . .
C70A C 1.0427(4) 0.65273(18) 0.3906(5) 0.165(5) Uani 1 1 d G . . . .
C69A C 1.0537(5) 0.6721(2) 0.3480(7) 0.199(8) Uani 1 1 d G . . . .
H69A H 1.056172 0.690648 0.359328 0.239 Uiso 1 1 calc R U . . .
C68A C 1.0610(5) 0.6643(3) 0.2890(6) 0.236(10) Uani 1 1 d G . . . .
H68A H 1.068446 0.677544 0.259919 0.283 Uiso 1 1 calc R U . . .
C67A C 1.0573(5) 0.6372(3) 0.2724(4) 0.225(9) Uani 1 1 d G . . . .
H67A H 1.062312 0.631846 0.232091 0.270 Uiso 1 1 calc R U . . .
C66A C 1.0464(3) 0.6178(2) 0.3150(3) 0.193(7) Uani 1 1 d G . . . .
C71A C 1.0391(3) 0.62559(19) 0.3740(3) 0.158(5) Uani 1 1 d G . . . .
N34A N 1.0282(3) 0.6062(2) 0.4165(3) 0.145(4) Uani 1 1 d G . . . .
C63A C 1.0245(4) 0.57908(19) 0.4000(4) 0.139(4) Uani 1 1 d DG . . . .
C64A C 1.0318(4) 0.5713(2) 0.3410(5) 0.179(6) Uani 1 1 d G . . . .
H64A H 1.029325 0.552746 0.329665 0.215 Uiso 1 1 calc R U . . .
C65A C 1.0427(4) 0.5907(2) 0.2984(4) 0.175(6) Uani 1 1 d DG . . . .
N1A N 0.4133(5) 0.6525(3) 0.3189(8) 0.133(5) Uani 1 1 d . . . . .
N2A N 0.4477(3) 0.61935(10) 0.4409(3) 0.099(3) Uani 1 1 d G U . . .
C8A C 0.4585(3) 0.60304(9) 0.4940(3) 0.096(3) Uani 1 1 d G U . . .
C7A C 0.4463(3) 0.61302(13) 0.5496(3) 0.109(4) Uani 1 1 d G U . . .
H7A H 0.453705 0.601872 0.585844 0.131 Uiso 1 1 calc R U . . .
C6A C 0.4231(4) 0.63930(14) 0.5522(3) 0.122(4) Uani 1 1 d DG U . . .
C5A C 0.4123(2) 0.65561(10) 0.4992(3) 0.114(4) Uani 1 1 d G U . . .
C9A C 0.4245(2) 0.64563(9) 0.4435(3) 0.110(4) Uani 1 1 d G U . . .
C1A C 0.4137(3) 0.66194(13) 0.3905(3) 0.124(4) Uani 1 1 d G U . . .
C2A C 0.3905(4) 0.68822(13) 0.3931(5) 0.147(6) Uani 1 1 d G U . . .
H2A H 0.383081 0.699364 0.356880 0.176 Uiso 1 1 calc R U . . .
C3A C 0.3782(4) 0.69820(10) 0.4488(5) 0.142(6) Uani 1 1 d G U . . .
H3A H 0.362415 0.716158 0.450545 0.171 Uiso 1 1 calc R U . . .
C4A C 0.3891(4) 0.68189(11) 0.5018(5) 0.134(5) Uani 1 1 d G U . . .
H4A H 0.380716 0.688707 0.539818 0.161 Uiso 1 1 calc R U . . .
N3A N 0.5002(4) 0.57210(15) 0.4254(4) 0.080(2) Uani 1 1 d . . . . .
H3AA H 0.497961 0.586244 0.400715 0.096 Uiso 1 1 calc R U . . .
N4A N 0.5439(4) 0.57336(16) 0.3128(4) 0.082(2) Uani 1 1 d . . . . .
C18A C 0.5621(5) 0.57399(16) 0.2555(5) 0.082(3) Uani 1 1 d D . . . .
C17A C 0.5706(5) 0.55115(19) 0.2176(5) 0.077(2) Uani 1 1 d . . . . .
H17A H 0.579747 0.552906 0.177133 0.093 Uiso 1 1 calc R U . . .
C16A C 0.5641(5) 0.52622(19) 0.2450(5) 0.079(3) Uani 1 1 d . . . . .
C15A C 0.5502(4) 0.52441(19) 0.3079(5) 0.077(3) Uani 1 1 d . . . . .
C19A C 0.5387(5) 0.54833(18) 0.3404(5) 0.075(2) Uani 1 1 d . . . . .
C11A C 0.5188(5) 0.54660(19) 0.4014(5) 0.080(3) Uani 1 1 d . . . . .
C12A C 0.5172(5) 0.5222(2) 0.4332(5) 0.079(3) Uani 1 1 d . . . . .
H12A H 0.507743 0.521469 0.473642 0.095 Uiso 1 1 calc R U . . .
C13A C 0.5303(5) 0.4994(2) 0.4021(6) 0.088(3) Uani 1 1 d . . . . .
H13A H 0.529069 0.482642 0.422771 0.106 Uiso 1 1 calc R U . . .
C14A C 0.5457(5) 0.4986(2) 0.3414(5) 0.083(3) Uani 1 1 d . . . . .
H14A H 0.552911 0.481861 0.322883 0.099 Uiso 1 1 calc R U . . .
N5A N 0.5675(4) 0.62208(18) 0.2645(4) 0.090(2) Uani 1 1 d . . . . .
H5A H 0.563433 0.618297 0.302716 0.107 Uiso 1 1 calc R U . . .
N6A N 0.5710(4) 0.66017(17) 0.3637(5) 0.095(3) Uani 1 1 d . . . . .
N7A N 0.5901(4) 0.64523(17) 0.5030(5) 0.100(3) Uani 1 1 d . . . . .
H7AA H 0.600965 0.633558 0.476666 0.120 Uiso 1 1 calc R U . . .
N9A N 0.6150(5) 0.56684(17) 0.6295(4) 0.092(2) Uani 1 1 d . . . . .
H9A H 0.625718 0.560221 0.595786 0.111 Uiso 1 1 calc R U . . .
N11A N 0.6564(2) 0.48903(9) 0.51978(17) 0.084(2) Uani 1 1 d G U . . .
C7B C 0.6663(3) 0.46371(10) 0.4960(2) 0.077(3) Uani 1 1 d G U . . .
C6B C 0.6644(3) 0.44075(8) 0.5321(3) 0.079(3) Uani 1 1 d G U . . .
H6B H 0.671253 0.423453 0.515837 0.095 Uiso 1 1 calc R U . . .
C5B C 0.6526(3) 0.44310(7) 0.5918(2) 0.083(3) Uani 1 1 d G U . . .
H5B H 0.651273 0.427408 0.616473 0.100 Uiso 1 1 calc R U . . .
C4B C 0.6426(2) 0.46841(7) 0.61559(17) 0.079(3) Uani 1 1 d G U . . .
C8B C 0.64450(17) 0.49137(7) 0.57956(16) 0.074(2) Uani 1 1 d G U . . .
N10A N 0.6345(3) 0.51669(7) 0.6033(2) 0.092(2) Uani 1 1 d G U . . .
C1B C 0.6227(3) 0.51904(10) 0.6631(2) 0.096(3) Uani 1 1 d G U . . .
C2B C 0.6208(3) 0.49607(12) 0.69912(19) 0.104(4) Uani 1 1 d G U . . .
H2B H 0.612651 0.497680 0.739973 0.125 Uiso 1 1 calc R U . . .
C3B C 0.6307(3) 0.47076(11) 0.67537(18) 0.122(5) Uani 1 1 d DG U . . .
N12A N 0.6797(4) 0.46535(15) 0.4299(4) 0.082(2) Uani 1 1 d . . . . .
H12B H 0.679096 0.482050 0.416146 0.098 Uiso 1 1 calc R U . . .
N13A N 0.7073(4) 0.48428(16) 0.3221(4) 0.077(2) Uani 1 1 d . . . . .
N14A N 0.7199(4) 0.52300(18) 0.2644(4) 0.080(2) Uani 1 1 d . . . . .
N15A N 0.7295(4) 0.56398(16) 0.2172(4) 0.080(2) Uani 1 1 d . . . . .
H15A H 0.719743 0.570210 0.251737 0.096 Uiso 1 1 calc R U . . .
N16A N 0.7295(4) 0.61468(17) 0.2616(4) 0.087(2) Uani 1 1 d . . . . .
N17A N 0.7264(4) 0.63870(17) 0.2884(4) 0.087(2) Uani 1 1 d . . . . .
N18A N 0.7246(4) 0.68637(15) 0.3499(4) 0.083(2) Uani 1 1 d . . . . .
N19A N 0.7294(4) 0.68276(17) 0.4822(4) 0.093(2) Uani 1 1 d . . . . .
N20A N 0.7312(5) 0.67848(19) 0.5479(5) 0.099(3) Uani 1 1 d . . . . .
N21A N 0.7463(6) 0.6660(2) 0.6750(5) 0.113(3) Uani 1 1 d . . . . .
H21A H 0.763745 0.656694 0.648361 0.135 Uiso 1 1 calc R U . . .
N23A N 0.7545(3) 0.57811(10) 0.7585(3) 0.111(3) Uani 1 1 d G U . . .
C36B C 0.7461(4) 0.55912(10) 0.8028(3) 0.120(4) Uani 1 1 d G U . . .
C35B C 0.7268(4) 0.56734(13) 0.8568(3) 0.123(4) Uani 1 1 d G U . . .
H35B H 0.721091 0.554364 0.887060 0.147 Uiso 1 1 calc R U . . .
C34B C 0.7160(4) 0.59455(14) 0.8665(2) 0.123(4) Uani 1 1 d DG U . . .
C33B C 0.7244(3) 0.61355(11) 0.8222(2) 0.103(3) Uani 1 1 d G U . . .
C37B C 0.7436(2) 0.60533(10) 0.7682(2) 0.112(4) Uani 1 1 d G U . . .
N22A N 0.7520(3) 0.62431(12) 0.7239(2) 0.113(3) Uani 1 1 d G U . . .
C30B C 0.7412(4) 0.65153(11) 0.7336(3) 0.114(4) Uani 1 1 d G U . . .
C31B C 0.7220(4) 0.65975(10) 0.7876(4) 0.116(4) Uani 1 1 d G U . . .
H31B H 0.714583 0.678345 0.794254 0.139 Uiso 1 1 calc R U . . .
C32B C 0.7136(4) 0.64076(12) 0.8319(3) 0.113(4) Uani 1 1 d G U . . .
H32B H 0.700437 0.646376 0.868832 0.135 Uiso 1 1 calc R U . . .
N24A N 0.7814(5) 0.5293(2) 0.7263(6) 0.111(3) Uani 1 1 d . . . . .
H24B H 0.784535 0.544662 0.706969 0.133 Uiso 1 1 calc R U . . .
N26A N 0.8281(3) 0.49569(11) 0.5345(3) 0.114(3) Uani 1 1 d G . . . .
C44B C 0.8361(3) 0.47473(15) 0.4946(3) 0.113(4) Uani 1 1 d DG . . . .
C43B C 0.8323(3) 0.44809(13) 0.5134(4) 0.129(6) Uani 1 1 d G . . . .
H43B H 0.837764 0.433768 0.486195 0.154 Uiso 1 1 calc R U . . .
C42B C 0.8205(3) 0.44241(9) 0.5721(4) 0.123(5) Uani 1 1 d G . . . .
C41B C 0.8125(2) 0.46337(8) 0.6120(4) 0.120(5) Uani 1 1 d G . . . .
C45B C 0.8163(2) 0.49001(8) 0.5932(3) 0.105(4) Uani 1 1 d G . . . .
N25A N 0.8083(3) 0.51097(9) 0.6330(3) 0.106(3) Uani 1 1 d G . . . .
C38B C 0.7965(3) 0.50530(14) 0.6917(3) 0.115(4) Uani 1 1 d G . . . .
C39B C 0.7927(4) 0.47866(16) 0.7105(3) 0.127(5) Uani 1 1 d G . . . .
H39B H 0.784622 0.474776 0.750663 0.153 Uiso 1 1 calc R U . . .
C40B C 0.8007(3) 0.45770(12) 0.6707(4) 0.152(8) Uani 1 1 d G . . . .
H40B H 0.798087 0.439490 0.683565 0.182 Uiso 1 1 calc R U . . .
N27A N 0.8572(5) 0.5107(2) 0.4183(6) 0.112(3) Uani 1 1 d . . . . .
H27B H 0.855017 0.521397 0.449796 0.135 Uiso 1 1 calc R U . . .
N28A N 0.8680(4) 0.5516(2) 0.3726(5) 0.093(2) Uani 1 1 d . . . . .
N29A N 0.8763(5) 0.5951(2) 0.3385(5) 0.106(3) Uani 1 1 d . . . . .
H29A H 0.870453 0.599618 0.375781 0.127 Uiso 1 1 calc R U . . .
N31A N 0.8884(5) 0.64757(18) 0.5273(6) 0.110(3) Uani 1 1 d . . . . .
H31A H 0.891520 0.632265 0.507708 0.132 Uiso 1 1 calc R U . . .
N33A N 0.9886(5) 0.5697(2) 0.5039(6) 0.121(3) Uani 1 1 d . . . . .
H33B H 0.984597 0.587348 0.505174 0.145 Uiso 1 1 calc R U . . .
N35A N 1.0440(7) 0.6613(4) 0.4614(11) 0.167(7) Uani 1 1 d . . . . .
O1A O 0.3980(6) 0.6288(3) 0.3015(5) 0.141(3) Uani 1 1 d . . . . .
O2A O 0.4287(5) 0.6674(3) 0.2778(6) 0.156(4) Uani 1 1 d . . . . .
O3A O 0.4888(4) 0.56027(13) 0.5329(3) 0.0910(19) Uani 1 1 d . . . . .
O4A O 0.5862(4) 0.60240(15) 0.1710(4) 0.104(2) Uani 1 1 d . . . . .
O5A O 0.5606(5) 0.68819(19) 0.5219(5) 0.138(3) Uani 1 1 d . . . . .
O6A O 0.5993(5) 0.55355(16) 0.7323(4) 0.113(2) Uani 1 1 d . . . . .
O7A O 0.6926(3) 0.42138(14) 0.3998(3) 0.0899(18) Uani 1 1 d . . . . .
O8A O 0.7543(4) 0.57870(15) 0.1199(4) 0.101(2) Uani 1 1 d . . . . .
O9A O 0.7104(6) 0.70763(19) 0.6972(5) 0.134(3) Uani 1 1 d . . . . .
O10A O 0.7582(6) 0.5127(2) 0.8220(4) 0.136(3) Uani 1 1 d . . . . .
O11A O 0.8533(4) 0.46583(18) 0.3822(5) 0.137(4) Uani 1 1 d . . . . .
O12A O 0.8876(5) 0.6143(3) 0.2389(6) 0.145(4) Uani 1 1 d . . . . .
O13A O 0.8796(5) 0.6612(2) 0.6349(5) 0.140(3) Uani 1 1 d . . . . .
O14A O 1.0176(5) 0.5357(2) 0.4411(7) 0.185(5) Uani 1 1 d . . . . .
O15A O 1.0673(8) 0.6475(3) 0.5093(9) 0.180(5) Uani 1 1 d . . . . .
O16A O 1.0252(7) 0.6823(4) 0.4689(9) 0.198(6) Uani 1 1 d . . . . .
C9B C 0.7089(5) 0.4573(2) 0.3277(4) 0.081(3) Uani 1 1 d D . . . .
C10B C 0.7218(5) 0.4397(2) 0.2772(5) 0.080(3) Uani 1 1 d . . . . .
H10B H 0.721379 0.420589 0.281650 0.095 Uiso 1 1 calc R U . . .
C11B C 0.7350(5) 0.4517(2) 0.2211(5) 0.083(3) Uani 1 1 d . . . . .
C12B C 0.7362(5) 0.4801(2) 0.2141(4) 0.076(3) Uani 1 1 d . . . . .
C13B C 0.7491(5) 0.4945(2) 0.1595(6) 0.093(3) Uani 1 1 d . . . . .
H13B H 0.758480 0.484757 0.125201 0.112 Uiso 1 1 calc R U . . .
C14B C 0.7476(5) 0.5219(2) 0.1583(5) 0.082(3) Uani 1 1 d . . . . .
H14B H 0.756102 0.531747 0.123663 0.098 Uiso 1 1 calc R U . . .
C15B C 0.7325(4) 0.5355(2) 0.2119(5) 0.078(3) Uani 1 1 d . . . . .
C16B C 0.7209(5) 0.4952(2) 0.2673(5) 0.081(3) Uani 1 1 d . . . . .
C17B C 0.7347(5) 0.61161(15) 0.1980(5) 0.087(3) Uani 1 1 d D . . . .
C18B C 0.7366(6) 0.6337(2) 0.1564(5) 0.092(3) Uani 1 1 d . . . . .
H18B H 0.741386 0.631505 0.114539 0.111 Uiso 1 1 calc R U . . .
C19B C 0.7307(6) 0.6592(2) 0.1844(6) 0.099(3) Uani 1 1 d . . . . .
H19B H 0.728476 0.675189 0.160012 0.119 Uiso 1 1 calc R U . . .
C20B C 0.7280(5) 0.66103(19) 0.2505(5) 0.084(3) Uani 1 1 d . . . . .
C21B C 0.7237(5) 0.6869(2) 0.2856(6) 0.091(3) Uani 1 1 d . . . . .
C22B C 0.7218(6) 0.7116(2) 0.2497(6) 0.098(3) Uani 1 1 d . . . . .
H22B H 0.722203 0.711722 0.206384 0.117 Uiso 1 1 calc R U . . .
C23B C 0.7192(6) 0.7355(2) 0.2840(6) 0.108(4) Uani 1 1 d . . . . .
H23B H 0.719831 0.752510 0.263918 0.130 Uiso 1 1 calc R U . . .
C24B C 0.7154(6) 0.7348(2) 0.3512(6) 0.108(4) Uani 1 1 d . . . . .
H24C H 0.708872 0.751114 0.371688 0.130 Uiso 1 1 calc R U . . .
C25B C 0.7216(5) 0.7095(2) 0.3861(4) 0.094(3) Uani 1 1 d D . . . .
C26B C 0.7232(5) 0.7075(2) 0.4548(4) 0.088(3) Uani 1 1 d D . . . .
C27B C 0.7147(7) 0.7293(2) 0.4983(7) 0.114(4) Uani 1 1 d . . . . .
H27C H 0.708895 0.747205 0.482145 0.136 Uiso 1 1 calc R U . . .
C28B C 0.7146(7) 0.7254(3) 0.5635(7) 0.114(4) Uani 1 1 d . . . . .
H28B H 0.707724 0.740211 0.588851 0.137 Uiso 1 1 calc R U . . .
C29B C 0.7253(6) 0.6984(2) 0.5899(4) 0.099(3) Uani 1 1 d D . . . .
C46B C 0.8687(5) 0.5253(3) 0.3640(7) 0.112(4) Uani 1 1 d . . . . .
C47B C 0.8799(6) 0.5134(3) 0.3063(8) 0.115(4) Uani 1 1 d . . . . .
H47B H 0.882293 0.494275 0.303427 0.137 Uiso 1 1 calc R U . . .
C48B C 0.8872(6) 0.5291(5) 0.2544(8) 0.147(7) Uani 1 1 d . . . . .
H48B H 0.891145 0.520724 0.216418 0.176 Uiso 1 1 calc R U . . .
C49B C 0.8887(7) 0.5578(4) 0.2604(7) 0.129(5) Uani 1 1 d . . . . .
H49B H 0.895588 0.569887 0.228717 0.154 Uiso 1 1 calc R U . . .
C50B C 0.8778(5) 0.5666(3) 0.3241(7) 0.110(4) Uani 1 1 d . . . . .
O5W O 0.6674(5) 0.54987(18) 0.4877(4) 0.125(3) Uani 1 1 d . . . . .
O4W O 0.6982(4) 0.55894(16) 0.3663(4) 0.113(2) Uani 1 1 d . . . . .
O6W O 0.7848(5) 0.56054(16) 0.5604(4) 0.130(3) Uani 1 1 d . . . . .
S1C S 0.7253(3) 0.80732(7) 0.51034(19) 0.163(2) Uani 1 1 d D . . . .
O1C O 0.7250(9) 0.79172(18) 0.5675(5) 0.185(6) Uani 1 1 d . . . . .
O2C O 0.7061(10) 0.7938(2) 0.4502(6) 0.217(7) Uani 1 1 d . . . . .
O3C O 0.7121(12) 0.8343(3) 0.5106(6) 0.256(10) Uani 1 1 d . . . . .
F1C F 0.8305(13) 0.8216(5) 0.5745(14) 0.333(11) Uiso 1 1 d . . . . .
F2C F 0.8265(11) 0.7848(5) 0.5056(11) 0.316(10) Uiso 1 1 d . . . . .
F3C F 0.8132(12) 0.8247(5) 0.4526(12) 0.324(10) Uiso 1 1 d . . . . .
C1C C 0.8146(11) 0.8121(10) 0.522(2) 0.289(17) Uiso 1 1 d D . . . .
O1_1 O 0.4112(5) 0.6460(2) 0.6085(3) 0.144(3) Uiso 1 1 d D . . . .
C1_1 C 0.4138(9) 0.6341(3) 0.6673(4) 0.158(6) Uiso 1 1 d D . . . .
C2_1 C 0.4015(7) 0.6420(3) 0.7299(5) 0.169(6) Uiso 1 1 d D . . . .
C3_1 C 0.3274(8) 0.6493(5) 0.7128(10) 0.201(8) Uiso 1 1 d D . . . .
C4_1 C 0.4161(10) 0.6268(4) 0.7914(7) 0.189(8) Uiso 1 1 d D . . . .
O1_2 O 0.5696(3) 0.50194(14) 0.2111(3) 0.0910(18) Uiso 1 1 d D . . . .
C1_2 C 0.5724(5) 0.50126(18) 0.1475(3) 0.093(3) Uiso 1 1 d D . . . .
C2_2 C 0.5648(6) 0.47369(18) 0.1180(5) 0.123(4) Uiso 1 1 d D . . . .
C3_2 C 0.5031(7) 0.4607(4) 0.1327(9) 0.169(6) Uiso 1 1 d D . . . .
C4_2 C 0.5716(8) 0.4705(3) 0.0512(5) 0.144(5) Uiso 1 1 d D . . . .
O1_3 O 0.5522(5) 0.7419(2) 0.3143(4) 0.135(3) Uiso 1 1 d D . . . .
C1_3 C 0.5445(8) 0.7605(2) 0.3607(6) 0.143(5) Uiso 1 1 d D . . . .
C2_3 C 0.5347(9) 0.7884(3) 0.3332(8) 0.182(7) Uiso 1 1 d D . . . .
C3_3 C 0.5879(9) 0.7963(4) 0.2985(9) 0.174(7) Uiso 1 1 d D . . . .
C4_3 C 0.5263(17) 0.8095(5) 0.3805(12) 0.272(14) Uiso 1 1 d D . . . .
O1_4 O 0.6272(4) 0.45237(12) 0.7201(3) 0.098(2) Uiso 1 1 d D . . . .
C1_4 C 0.6166(6) 0.45227(19) 0.7814(3) 0.106(3) Uiso 1 1 d D . . . .
C2_4 C 0.6149(5) 0.42733(19) 0.8202(4) 0.113(4) Uiso 1 1 d D . . . .
C3_4 C 0.5987(8) 0.4281(3) 0.8841(5) 0.136(5) Uiso 1 1 d D . . . .
C4_4 C 0.6839(6) 0.4144(3) 0.8314(8) 0.142(5) Uiso 1 1 d D . . . .
O1_5 O 0.7478(4) 0.43754(13) 0.1683(4) 0.102(2) Uiso 1 1 d D . . . .
C1_5 C 0.7484(6) 0.40912(13) 0.1685(5) 0.107(3) Uiso 1 1 d D . . . .
C2_5 C 0.7570(7) 0.3972(2) 0.1077(4) 0.137(5) Uiso 1 1 d D . . . .
C3_5 C 0.7071(8) 0.4057(4) 0.0486(7) 0.162(6) Uiso 1 1 d D . . . .
C4_5 C 0.7597(12) 0.3667(2) 0.1127(11) 0.191(8) Uiso 1 1 d D . . . .
O1_6 O 0.6887(4) 0.59916(18) 0.9162(3) 0.131(3) Uiso 1 1 d D . . . .
C1_6 C 0.6632(7) 0.5801(2) 0.9525(6) 0.143(5) Uiso 1 1 d D . . . .
C2_6 C 0.6227(6) 0.5903(2) 0.9970(6) 0.148(5) Uiso 1 1 d D . . . .
C3_6 C 0.5709(8) 0.6093(3) 0.9587(8) 0.154(6) Uiso 1 1 d D . . . .
C4_6 C 0.5979(8) 0.5686(3) 1.0345(7) 0.133(4) Uiso 1 1 d D . . . .
O1_7 O 0.8136(4) 0.41537(16) 0.5889(5) 0.136(3) Uani 1 1 d D . . . .
C1_7 C 0.8069(8) 0.3945(2) 0.5444(5) 0.144(5) Uiso 1 1 d D . . . .
C2_7 C 0.7899(7) 0.3680(2) 0.5706(6) 0.149(5) Uiso 1 1 d D . . . .
C3_7 C 0.7331(7) 0.3735(4) 0.6027(8) 0.147(5) Uiso 1 1 d D . . . .
C4_7 C 0.7776(10) 0.3470(3) 0.5191(8) 0.173(7) Uiso 1 1 d D . . . .
O1_8 O 0.8935(6) 0.7143(3) 0.2808(6) 0.171(4) Uiso 1 1 d D . . . .
C1_8 C 0.9000(12) 0.7138(4) 0.2183(6) 0.212(9) Uiso 1 1 d D . . . .
C2_8 C 0.9117(11) 0.7381(4) 0.1809(11) 0.242(12) Uiso 1 1 d D . . . .
C3_8 C 0.8547(11) 0.7571(5) 0.1847(13) 0.217(10) Uiso 1 1 d D . . . .
C4_8 C 0.9667(17) 0.7540(8) 0.2239(18) 0.39(3) Uiso 1 1 d D . . . .
O1_9 O 0.9179(7) 0.5734(3) 0.7593(4) 0.176(4) Uiso 1 1 d D . . . .
C1_9 C 0.9148(17) 0.5892(5) 0.8120(7) 0.289(9) Uiso 1 1 d D . . . .
C2_9 C 0.9410(13) 0.5834(5) 0.8806(8) 0.289(9) Uiso 1 1 d D . . . .
C4_9 C 0.9052(15) 0.5879(8) 0.9330(12) 0.289(9) Uiso 1 1 d D . . . .
C3_9 C 0.9181(18) 0.5574(5) 0.9052(17) 0.289(9) Uiso 1 1 d D . . . .
O1_10 O 1.0512(8) 0.5849(3) 0.2405(4) 0.214(6) Uiso 1 1 d D . . . .
C1_10 C 1.0464(14) 0.5591(3) 0.2126(9) 0.226(10) Uiso 1 1 d D . . . .
C2_10 C 1.0499(13) 0.5592(6) 0.1448(9) 0.320(19) Uiso 1 1 d D . . . .
C3_10 C 1.050(2) 0.5334(6) 0.1080(18) 0.35(2) Uiso 1 1 d D . . . .
C4_10 C 1.1157(13) 0.5668(9) 0.1286(19) 0.34(2) Uiso 1 1 d D . . . .
C1R_11 C 0.5032(4) 0.73568(18) 0.5602(4) 0.176(7) Uiso 1 1 d D . . . .
H1_11 H 0.499922 0.719787 0.531486 0.211 Uiso 1 1 calc R U . . .
CL1_11 Cl 0.5022(6) 0.72584(14) 0.6367(3) 0.301(5) Uani 1 1 d D . . . .
CL3_11 Cl 0.4443(4) 0.76067(13) 0.5287(5) 0.278(4) Uani 1 1 d D . . . .
CL2_11 Cl 0.5715(4) 0.75649(14) 0.5559(4) 0.261(4) Uani 1 1 d D . . . .
C1R_12 C 0.7862(4) 0.49293(14) 0.9578(5) 0.190(8) Uiso 1 1 d D . . . .
H2_12 H 0.794298 0.493251 0.914437 0.228 Uiso 1 1 calc R U . . .
CL3_12 Cl 0.8007(7) 0.46222(18) 0.9981(5) 0.333(7) Uani 1 1 d D . . . .
CL1_12 Cl 0.7032(4) 0.49859(14) 0.9643(3) 0.225(3) Uani 1 1 d D . . . .
CL2_12 Cl 0.8221(4) 0.51919(16) 1.0079(3) 0.211(3) Uani 1 1 d D . . . .
C1R_14 C 0.8760(8) 0.6048(2) 1.0793(7) 0.197(8) Uiso 1 1 d D . . . .
H3_14 H 0.851562 0.607910 1.113417 0.237 Uiso 1 1 calc R U . . .
CL1_14 Cl 0.9429(8) 0.6278(3) 1.0904(8) 0.428(8) Uiso 1 1 d D . . . .
CL2_14 Cl 0.8208(6) 0.6133(3) 1.0081(5) 0.317(5) Uiso 1 1 d D . . . .
CL3_14 Cl 0.8986(7) 0.5706(2) 1.0817(7) 0.351(6) Uiso 1 1 d D . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
K1 0.125(2) 0.0666(14) 0.135(2) -0.0023(13) 0.0357(16) -0.0055(12)
O2W 0.137(7) 0.134(8) 0.153(8) -0.025(6) 0.015(6) -0.002(6)
O3W 0.111(6) 0.120(6) 0.135(7) 0.009(5) 0.031(5) -0.011(5)
O1W 0.103(5) 0.090(5) 0.112(6) -0.008(4) 0.018(4) -0.001(4)
C10A 0.078(6) 0.054(6) 0.102(9) 0.000(6) 0.006(5) -0.008(4)
C20A 0.088(7) 0.071(7) 0.093(8) 0.017(6) 0.001(6) -0.003(5)
C21A 0.097(7) 0.061(7) 0.121(10) 0.008(6) 0.007(6) -0.007(5)
C22A 0.119(8) 0.075(7) 0.082(7) 0.018(6) 0.014(6) -0.006(6)
C23A 0.122(10) 0.129(13) 0.139(13) 0.052(11) 0.004(9) 0.005(8)
C24A 0.127(10) 0.076(8) 0.135(12) 0.018(8) 0.012(8) -0.007(6)
C25A 0.102(8) 0.072(8) 0.139(12) 0.024(8) 0.013(7) -0.003(6)
C26A 0.110(8) 0.033(6) 0.196(16) 0.025(8) 0.023(8) 0.004(5)
C27A 0.117(9) 0.067(8) 0.163(13) -0.004(8) 0.041(8) -0.007(6)
C28A 0.096(7) 0.063(7) 0.147(12) 0.001(7) 0.019(7) -0.009(5)
C29A 0.088(7) 0.051(6) 0.146(11) 0.024(7) 0.027(6) 0.008(5)
C30A 0.128(10) 0.087(9) 0.129(11) -0.034(9) 0.046(8) -0.021(7)
C34A 0.103(8) 0.109(10) 0.115(10) -0.018(8) -0.002(7) 0.005(7)
C35A 0.087(7) 0.100(9) 0.076(7) -0.020(7) 0.016(5) -0.006(5)
N8A 0.093(6) 0.064(6) 0.104(7) -0.019(5) 0.004(5) -0.001(4)
C31A 0.087(7) 0.094(9) 0.093(9) 0.010(7) 0.003(6) -0.006(6)
C32A 0.127(9) 0.075(7) 0.098(9) -0.022(7) 0.022(7) -0.004(6)
C33A 0.120(9) 0.089(9) 0.124(11) -0.041(8) 0.022(8) -0.009(7)
C36A 0.111(8) 0.079(8) 0.090(8) -0.012(7) 0.018(6) 0.001(6)
C37A 0.068(5) 0.063(7) 0.086(7) 0.000(6) -0.005(5) 0.009(4)
C38A 0.076(6) 0.092(8) 0.075(7) -0.009(6) 0.014(5) 0.004(5)
C39A 0.137(10) 0.076(8) 0.095(9) -0.011(7) 0.021(7) -0.028(7)
C40A 0.106(9) 0.095(10) 0.149(15) -0.032(11) -0.026(9) -0.011(7)
C41A 0.052(6) 0.103(11) 0.26(2) -0.047(13) -0.033(9) 0.003(6)
C42A 0.053(6) 0.203(18) 0.118(12) 0.017(12) -0.019(7) -0.009(8)
C50A 0.088(8) 0.058(7) 0.220(17) -0.023(9) 0.014(9) 0.001(5)
C49A 0.090(9) 0.179(18) 0.205(18) 0.007(15) 0.003(10) 0.001(9)
C48A 0.123(11) 0.083(10) 0.23(2) 0.034(12) 0.019(12) -0.009(7)
C47A 0.123(12) 0.142(16) 0.28(3) 0.120(19) 0.004(15) -0.030(11)
C46A 0.109(10) 0.103(11) 0.194(17) 0.051(13) -0.015(10) -0.013(8)
C51A 0.098(8) 0.103(10) 0.107(9) -0.009(8) 0.003(7) 0.005(6)
N30A 0.071(5) 0.097(7) 0.157(10) 0.015(7) -0.012(6) 0.004(5)
C43A 0.077(7) 0.136(12) 0.100(10) 0.030(9) -0.007(6) -0.009(7)
C44A 0.075(8) 0.183(17) 0.169(14) 0.071(14) -0.009(8) -0.016(9)
C45A 0.112(10) 0.096(10) 0.221(19) 0.091(13) -0.021(11) -0.001(8)
C52A 0.104(8) 0.069(8) 0.165(14) -0.024(9) 0.005(8) -0.008(6)
C60A 0.095(8) 0.126(8) 0.163(10) -0.027(6) -0.012(7) 0.001(7)
C59A 0.076(7) 0.118(8) 0.174(11) -0.023(7) -0.012(8) 0.007(6)
C58A 0.112(10) 0.115(10) 0.178(12) -0.013(7) -0.011(9) -0.014(7)
C57A 0.112(9) 0.128(8) 0.143(10) 0.008(7) -0.020(8) -0.005(7)
C56A 0.093(8) 0.128(8) 0.145(9) 0.004(6) -0.024(7) -0.003(7)
C61A 0.084(7) 0.104(6) 0.138(8) -0.012(6) -0.023(6) 0.001(6)
N32A 0.080(6) 0.111(6) 0.147(8) -0.006(5) -0.014(5) 0.001(5)
C53A 0.110(9) 0.092(8) 0.141(9) 0.000(6) 0.006(7) 0.001(6)
C54A 0.101(8) 0.131(8) 0.145(9) 0.023(8) -0.003(8) -0.001(7)
C55A 0.145(12) 0.136(9) 0.122(10) 0.026(7) 0.000(8) -0.007(8)
C62A 0.090(8) 0.160(9) 0.168(10) -0.069(8) -0.003(8) -0.004(8)
C70A 0.097(10) 0.209(12) 0.177(16) 0.002(10) 0.008(11) 0.014(11)
C69A 0.097(10) 0.273(18) 0.213(18) 0.061(14) 0.006(12) 0.022(13)
C68A 0.161(18) 0.33(2) 0.210(19) 0.089(19) 0.038(18) 0.06(2)
C67A 0.117(13) 0.37(2) 0.174(16) 0.026(15) -0.004(12) 0.023(19)
C66A 0.113(11) 0.287(16) 0.162(13) -0.031(11) -0.002(12) 0.011(14)
C71A 0.069(7) 0.218(11) 0.166(12) -0.018(9) -0.015(9) 0.028(10)
N34A 0.073(6) 0.184(9) 0.156(10) -0.042(7) -0.020(6) 0.014(7)
C63A 0.065(7) 0.193(9) 0.145(9) -0.066(7) -0.006(7) 0.006(8)
C64A 0.107(10) 0.269(17) 0.152(11) -0.073(10) 0.008(10) 0.003(12)
C65A 0.087(9) 0.318(17) 0.112(10) -0.080(10) 0.007(8) -0.012(13)
N1A 0.092(7) 0.094(9) 0.202(13) 0.082(10) 0.012(7) 0.016(6)
N2A 0.074(5) 0.073(6) 0.144(8) -0.025(5) 0.013(5) -0.008(4)
C8A 0.091(7) 0.085(8) 0.106(8) 0.024(7) 0.009(6) -0.020(6)
C7A 0.118(8) 0.105(9) 0.116(9) -0.058(7) 0.049(7) -0.021(7)
C6A 0.124(9) 0.135(11) 0.116(9) -0.076(9) 0.049(8) -0.021(8)
C5A 0.121(9) 0.091(8) 0.133(11) -0.023(7) 0.037(8) -0.007(7)
C9A 0.072(6) 0.078(8) 0.168(12) 0.018(7) 0.007(7) -0.016(5)
C1A 0.084(7) 0.099(9) 0.182(14) 0.013(9) 0.017(8) -0.003(6)
C2A 0.090(8) 0.088(9) 0.251(17) 0.028(10) 0.015(10) -0.004(7)
C3A 0.113(9) 0.069(8) 0.241(18) -0.033(10) 0.034(10) 0.011(7)
C4A 0.115(9) 0.083(9) 0.205(15) -0.045(9) 0.037(9) 0.007(7)
N3A 0.097(5) 0.065(5) 0.074(5) -0.004(4) 0.011(4) 0.002(4)
N4A 0.083(5) 0.066(5) 0.094(6) 0.011(4) 0.013(4) 0.001(4)
C18A 0.085(6) 0.070(7) 0.082(7) 0.022(6) -0.001(5) 0.004(5)
C17A 0.080(6) 0.069(6) 0.076(6) 0.002(5) 0.003(5) 0.000(4)
C16A 0.077(6) 0.067(6) 0.089(7) 0.004(5) 0.007(5) 0.008(4)
C15A 0.068(5) 0.070(6) 0.085(7) 0.008(5) 0.003(5) -0.002(4)
C19A 0.081(6) 0.054(6) 0.086(7) 0.001(5) 0.013(5) 0.001(4)
C11A 0.076(6) 0.064(6) 0.094(7) 0.008(5) 0.008(5) 0.005(4)
C12A 0.093(7) 0.070(7) 0.074(6) 0.009(5) 0.016(5) 0.007(5)
C13A 0.077(6) 0.065(6) 0.112(9) 0.020(6) 0.003(6) 0.000(5)
C14A 0.088(6) 0.069(6) 0.088(7) 0.008(5) 0.015(5) -0.004(5)
N5A 0.088(5) 0.080(6) 0.096(6) 0.027(5) 0.012(4) -0.002(4)
N6A 0.087(6) 0.061(5) 0.130(8) 0.005(6) 0.008(5) -0.009(4)
N7A 0.083(5) 0.056(5) 0.154(9) -0.011(5) 0.013(5) -0.006(4)
N9A 0.115(6) 0.061(5) 0.095(6) -0.013(5) 0.013(5) 0.011(4)
N11A 0.075(5) 0.070(5) 0.093(6) 0.001(4) -0.006(4) 0.005(4)
C7B 0.059(5) 0.091(7) 0.078(7) 0.002(6) 0.009(4) 0.004(4)
C6B 0.083(6) 0.059(6) 0.089(7) 0.011(5) 0.006(5) 0.008(4)
C5B 0.090(6) 0.088(7) 0.067(6) 0.012(5) 0.009(5) -0.009(5)
C4B 0.105(7) 0.096(7) 0.033(5) 0.003(5) 0.006(5) 0.014(5)
C8B 0.085(6) 0.081(7) 0.052(5) 0.009(5) 0.011(4) 0.010(5)
N10A 0.077(5) 0.066(5) 0.122(7) 0.011(5) 0.000(5) 0.006(4)
C1B 0.077(6) 0.125(9) 0.078(7) -0.031(7) 0.002(5) 0.005(6)
C2B 0.087(7) 0.149(11) 0.067(6) 0.054(7) -0.001(5) -0.013(7)
C3B 0.098(8) 0.055(6) 0.183(13) 0.045(7) -0.025(8) -0.004(5)
N12A 0.088(5) 0.056(5) 0.096(6) 0.000(4) 0.009(4) 0.003(4)
N13A 0.087(5) 0.066(5) 0.073(5) 0.006(4) 0.007(4) -0.003(4)
N14A 0.076(5) 0.090(6) 0.070(5) -0.005(4) 0.007(4) -0.003(4)
N15A 0.091(5) 0.069(5) 0.076(5) 0.006(4) 0.013(4) 0.004(4)
N16A 0.087(5) 0.076(6) 0.094(7) -0.001(5) 0.013(4) -0.003(4)
N17A 0.087(5) 0.067(6) 0.103(6) 0.004(5) 0.011(4) -0.002(4)
N18A 0.104(6) 0.061(5) 0.078(6) -0.004(4) 0.010(4) -0.012(4)
N19A 0.103(6) 0.076(6) 0.091(7) 0.004(5) 0.006(5) -0.014(4)
N20A 0.105(6) 0.083(6) 0.106(8) 0.001(6) 0.018(5) -0.015(5)
N21A 0.143(8) 0.095(8) 0.108(7) -0.007(6) 0.045(6) -0.007(6)
N23A 0.111(7) 0.089(6) 0.119(8) -0.032(6) -0.005(6) -0.010(5)
C36B 0.126(9) 0.127(11) 0.093(9) 0.031(8) -0.006(7) -0.036(8)
C35B 0.124(9) 0.164(12) 0.078(8) 0.000(8) 0.019(7) -0.027(9)
C34B 0.124(9) 0.159(12) 0.080(8) -0.043(8) 0.014(7) 0.006(8)
C33B 0.121(8) 0.104(8) 0.075(7) 0.014(6) 0.004(6) -0.032(7)
C37B 0.129(9) 0.137(10) 0.064(7) 0.024(7) 0.011(6) -0.033(7)
N22A 0.108(7) 0.123(8) 0.101(7) -0.010(6) 0.011(5) -0.017(6)
C30B 0.130(9) 0.076(7) 0.128(10) 0.004(7) 0.017(8) -0.009(6)
C31B 0.144(10) 0.101(9) 0.107(9) -0.044(8) 0.040(8) -0.016(7)
C32B 0.131(9) 0.112(9) 0.096(8) 0.003(7) 0.026(7) -0.022(7)
N24A 0.120(8) 0.097(8) 0.101(8) 0.001(6) -0.005(6) -0.011(6)
N26A 0.078(6) 0.059(6) 0.187(11) -0.005(7) -0.004(6) -0.009(4)
C44B 0.096(8) 0.097(11) 0.134(11) -0.019(8) 0.005(8) 0.012(6)
C43B 0.073(7) 0.060(8) 0.229(18) -0.049(9) -0.014(9) 0.004(5)
C42B 0.079(8) 0.098(11) 0.180(15) 0.010(10) 0.004(8) -0.009(6)
C41B 0.102(9) 0.145(14) 0.095(9) -0.007(9) -0.012(7) 0.025(8)
C45B 0.092(7) 0.044(6) 0.157(12) 0.034(7) -0.019(7) -0.002(5)
N25A 0.104(6) 0.057(5) 0.137(9) 0.004(6) -0.018(6) -0.002(4)
C38B 0.103(8) 0.097(10) 0.124(11) 0.011(9) -0.017(8) -0.019(7)
C39B 0.107(9) 0.108(11) 0.144(12) 0.050(9) -0.019(8) -0.025(7)
C40B 0.079(8) 0.061(7) 0.27(2) -0.016(11) -0.044(10) -0.004(6)
N27A 0.091(6) 0.081(7) 0.149(10) -0.026(7) -0.005(6) 0.008(5)
N28A 0.083(6) 0.092(7) 0.092(7) -0.024(6) -0.004(5) 0.002(4)
N29A 0.091(6) 0.113(8) 0.106(7) -0.005(6) 0.007(5) -0.017(5)
N31A 0.117(7) 0.069(6) 0.141(10) -0.016(6) 0.026(6) -0.001(5)
N33A 0.082(6) 0.111(7) 0.151(8) -0.041(5) -0.015(5) 0.010(5)
N35A 0.101(9) 0.132(12) 0.25(2) 0.016(13) -0.006(10) 0.031(8)
O1A 0.161(9) 0.130(9) 0.133(8) 0.040(6) 0.034(6) 0.021(7)
O2A 0.103(6) 0.155(9) 0.197(11) 0.059(9) 0.005(6) 0.010(6)
O3A 0.109(5) 0.067(4) 0.094(5) 0.012(4) 0.017(4) -0.008(3)
O4A 0.126(6) 0.086(5) 0.103(6) 0.018(4) 0.033(5) -0.004(4)
O5A 0.159(8) 0.102(6) 0.157(8) -0.021(6) 0.044(7) 0.006(5)
O6A 0.143(7) 0.091(5) 0.099(6) -0.008(4) 0.016(5) 0.005(4)
O7A 0.090(4) 0.074(5) 0.098(5) 0.000(4) 0.006(4) -0.003(3)
O8A 0.123(6) 0.083(5) 0.096(5) 0.002(4) 0.025(5) -0.010(4)
O9A 0.192(9) 0.098(6) 0.115(7) -0.026(5) 0.043(6) -0.017(6)
O10A 0.190(10) 0.106(6) 0.098(6) 0.019(5) 0.001(6) -0.016(6)
O11A 0.103(6) 0.104(6) 0.188(9) -0.081(7) 0.001(5) 0.001(4)
O12A 0.111(7) 0.187(10) 0.129(9) 0.028(7) 0.010(6) -0.020(6)
O13A 0.138(7) 0.123(7) 0.159(8) -0.037(7) 0.032(6) -0.005(5)
O14A 0.102(6) 0.148(8) 0.286(15) -0.092(9) 0.006(8) 0.003(6)
O15A 0.164(11) 0.140(10) 0.231(15) -0.029(10) 0.036(10) 0.011(8)
O16A 0.127(9) 0.170(13) 0.280(18) 0.062(12) 0.015(9) 0.011(9)
C9B 0.093(7) 0.068(7) 0.076(7) 0.009(5) 0.008(5) -0.010(5)
C10B 0.092(6) 0.071(6) 0.073(7) -0.011(5) 0.013(5) -0.003(5)
C11B 0.089(6) 0.073(7) 0.079(7) -0.030(5) 0.007(5) 0.001(5)
C12B 0.077(6) 0.083(7) 0.067(6) -0.020(5) 0.010(5) 0.001(5)
C13B 0.087(7) 0.091(9) 0.101(8) -0.003(6) 0.020(6) 0.002(5)
C14B 0.106(7) 0.064(7) 0.079(7) -0.012(5) 0.029(6) -0.005(5)
C15B 0.068(6) 0.075(7) 0.085(7) 0.010(6) 0.005(5) -0.001(4)
C16B 0.068(6) 0.069(7) 0.096(8) -0.010(6) -0.001(5) -0.002(4)
C17B 0.082(6) 0.069(7) 0.100(9) -0.003(6) 0.001(6) -0.010(5)
C18B 0.118(8) 0.076(7) 0.078(7) 0.008(6) 0.011(6) -0.009(6)
C19B 0.121(9) 0.067(7) 0.102(9) 0.018(6) 0.010(7) -0.011(6)
C20B 0.101(7) 0.062(6) 0.086(8) 0.007(5) 0.017(5) -0.006(5)
C21B 0.099(7) 0.066(7) 0.103(9) 0.009(6) 0.012(6) 0.000(5)
C22B 0.106(8) 0.076(8) 0.101(8) 0.004(6) 0.003(6) 0.000(5)
C23B 0.127(9) 0.069(7) 0.120(11) 0.009(7) 0.013(7) -0.005(6)
C24B 0.127(9) 0.072(7) 0.121(11) -0.010(7) 0.021(7) -0.006(6)
C25B 0.083(7) 0.084(8) 0.111(9) 0.025(7) 0.017(6) -0.010(5)
C26B 0.103(7) 0.062(7) 0.087(8) 0.012(6) -0.005(6) -0.007(5)
C27B 0.143(11) 0.069(7) 0.125(11) 0.003(7) 0.022(8) 0.005(6)
C28B 0.134(10) 0.083(9) 0.117(11) -0.016(7) 0.010(8) -0.015(7)
C29B 0.100(8) 0.079(8) 0.112(10) -0.019(7) 0.013(6) -0.017(6)
C46B 0.071(7) 0.122(12) 0.127(12) -0.030(10) -0.014(7) 0.006(6)
C47B 0.081(8) 0.121(10) 0.126(12) -0.038(10) -0.009(8) 0.009(6)
C48B 0.072(8) 0.24(2) 0.116(13) -0.086(14) 0.004(7) -0.010(10)
C49B 0.110(10) 0.159(15) 0.112(11) -0.041(10) 0.015(8) -0.010(9)
C50B 0.071(7) 0.141(12) 0.104(10) -0.024(9) -0.012(6) -0.006(7)
O5W 0.141(7) 0.106(6) 0.127(7) 0.008(5) 0.030(5) 0.007(5)
O4W 0.130(6) 0.093(5) 0.113(6) -0.012(4) 0.024(5) -0.003(4)
O6W 0.161(8) 0.085(5) 0.125(7) 0.011(4) -0.003(6) -0.008(5)
S1C 0.304(6) 0.073(2) 0.105(3) -0.007(2) 0.035(3) 0.025(3)
O1C 0.371(19) 0.066(5) 0.127(8) 0.003(5) 0.078(10) 0.020(7)
O2C 0.40(2) 0.103(8) 0.132(9) 0.008(7) 0.028(11) 0.032(10)
O3C 0.52(3) 0.105(9) 0.143(10) -0.003(7) 0.080(14) 0.077(13)
O1_7 0.097(5) 0.074(5) 0.212(10) -0.003(5) -0.018(6) 0.009(4)
CL1_11 0.537(17) 0.148(5) 0.197(6) -0.060(4) 0.045(8) -0.043(7)
CL3_11 0.282(9) 0.154(5) 0.372(12) -0.079(6) 0.020(8) 0.044(5)
CL2_11 0.256(7) 0.186(6) 0.364(10) -0.161(7) 0.122(7) -0.042(5)
CL3_12 0.57(2) 0.213(8) 0.264(9) 0.053(7) 0.200(12) 0.115(10)
CL1_12 0.302(8) 0.207(6) 0.195(5) -0.027(4) 0.114(6) -0.077(5)
CL2_12 0.213(6) 0.264(7) 0.166(4) 0.007(4) 0.064(4) -0.019(5)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1W 2.592(8) . ?
K1 O3W 2.723(10) . ?
K1 N19A 2.747(9) . ?
K1 N17A 3.031(10) . ?
K1 N18A 3.119(8) . ?
K1 N30A 3.234(7) . ?
K1 N31A 3.349(11) . ?
K1 O2W 3.428(12) . ?
K1 C50A 3.439(8) . ?
K1 C51A 3.472(6) . ?
C10A O3A 1.297(12) . ?
C10A N3A 1.442(14) . ?
C10A C8A 1.447(11) . ?
C20A O4A 1.291(13) . ?
C20A N5A 1.390(14) . ?
C20A C18A 1.5003(11) . ?
C21A N5A 1.446(14) . ?
C21A C22A 1.472(16) . ?
C21A C29A 1.492(17) . ?
C22A C23A 1.405(18) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.45(2) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.468(19) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.42(2) . ?
C25A C29A 1.447(16) . ?
C26A O1_3 1.371(14) . ?
C26A C27A 1.47(2) . ?
C27A C28A 1.422(17) . ?
C27A H27A 0.9500 . ?
C28A N6A 1.441(15) . ?
C28A C30A 1.5001(11) . ?
C29A N6A 1.438(16) . ?
C30A O5A 1.310(14) . ?
C30A N7A 1.390(15) . ?
C34A C35A 1.3900 . ?
C34A C33A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A N9A 1.363(10) . ?
C35A N8A 1.3900 . ?
N8A C31A 1.3900 . ?
C31A C32A 1.3900 . ?
C31A N7A 1.551(12) . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
C36A O6A 1.298(14) . ?
C36A N9A 1.404(15) . ?
C36A C1B 1.527(12) . ?
C37A O7A 1.278(10) . ?
C37A N12A 1.401(12) . ?
C37A C9B 1.5004(11) . ?
C38A O8A 1.287(12) . ?
C38A N15A 1.425(13) . ?
C38A C17B 1.5003(11) . ?
C39A O9A 1.265(14) . ?
C39A N21A 1.385(16) . ?
C39A C29B 1.5002(11) . ?
C40A N24A 1.34(2) . ?
C40A O10A 1.35(2) . ?
C40A C36B 1.479(15) . ?
C41A O11A 1.393(14) . ?
C41A N27A 1.444(16) . ?
C41A C44B 1.5003(11) . ?
C42A O12A 1.295(18) . ?
C42A N29A 1.422(19) . ?
C42A C43A 1.54(2) . ?
C50A C49A 1.3900 . ?
C50A C51A 1.3900 . ?
C50A N31A 1.524(13) . ?
C49A C48A 1.3900 . ?
C49A H49A 0.9500 . ?
C48A C47A 1.3900 . ?
C48A H48A 0.9500 . ?
C47A C46A 1.3900 . ?
C47A H47A 0.9500 . ?
C46A C51A 1.3900 . ?
C46A C45A 1.3900 . ?
C51A N30A 1.3900 . ?
N30A C43A 1.3900 . ?
C43A C44A 1.3900 . ?
C44A C45A 1.3900 . ?
C44A H44A 0.9500 . ?
C45A O1_8 1.464(14) . ?
C52A O13A 1.296(17) . ?
C52A N31A 1.468(19) . ?
C52A C53A 1.477(15) . ?
C60A C59A 1.3900 . ?
C60A C61A 1.3900 . ?
C60A N33A 1.544(15) . ?
C59A C58A 1.3900 . ?
C59A H59A 0.9500 . ?
C58A C57A 1.3900 . ?
C58A H58A 0.9500 . ?
C57A C56A 1.3900 . ?
C57A H57A 0.9500 . ?
C56A C61A 1.3900 . ?
C56A C55A 1.3900 . ?
C61A N32A 1.3900 . ?
N32A C53A 1.3900 . ?
C53A C54A 1.3900 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A O1_9 1.3510(11) . ?
C62A O14A 1.318(17) . ?
C62A N33A 1.381(17) . ?
C62A C63A 1.5002(11) . ?
C70A C69A 1.3900 . ?
C70A C71A 1.3900 . ?
C70A N35A 1.60(2) . ?
C69A C68A 1.3900 . ?
C69A H69A 0.9500 . ?
C68A C67A 1.3900 . ?
C68A H68A 0.9500 . ?
C67A C66A 1.3900 . ?
C67A H67A 0.9500 . ?
C66A C71A 1.3900 . ?
C66A C65A 1.3900 . ?
C71A N34A 1.3900 . ?
N34A C63A 1.3900 . ?
C63A C64A 1.3900 . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9500 . ?
C65A O1_10 1.3506(11) . ?
N1A O1A 1.250(16) . ?
N1A O2A 1.259(15) . ?
N1A C1A 1.636(18) . ?
N2A C8A 1.3900 . ?
N2A C9A 1.3900 . ?
C8A C7A 1.3900 . ?
C7A C6A 1.3900 . ?
C7A H7A 0.9500 . ?
C6A O1_1 1.3514(11) . ?
C6A C5A 1.3900 . ?
C5A C9A 1.3900 . ?
C5A C4A 1.3900 . ?
C9A C1A 1.3900 . ?
C1A C2A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A H4A 0.9500 . ?
N3A C11A 1.451(13) . ?
N3A H3AA 0.8800 . ?
N4A C18A 1.389(13) . ?
N4A C19A 1.394(12) . ?
C18A C17A 1.438(14) . ?
C17A C16A 1.393(14) . ?
C17A H17A 0.9500 . ?
C16A O1_2 1.431(12) . ?
C16A C15A 1.471(15) . ?
C15A C19A 1.429(14) . ?
C15A C14A 1.486(14) . ?
C19A C11A 1.484(15) . ?
C11A C12A 1.397(14) . ?
C12A C13A 1.377(15) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.435(15) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
N5A H5A 0.8800 . ?
N7A H7AA 0.8800 . ?
N9A H9A 0.8800 . ?
N11A C7B 1.3900 . ?
N11A C8B 1.3900 . ?
C7B C6B 1.3900 . ?
C7B N12A 1.535(10) . ?
C6B C5B 1.3900 . ?
C6B H6B 0.9500 . ?
C5B C4B 1.3900 . ?
C5B H5B 0.9500 . ?
C4B C8B 1.3900 . ?
C4B C3B 1.3900 . ?
C8B N10A 1.3900 . ?
N10A C1B 1.3900 . ?
C1B C2B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B O1_4 1.3525(11) . ?
N12A H12B 0.8800 . ?
N13A C9B 1.340(12) . ?
N13A C16B 1.399(13) . ?
N14A C16B 1.379(13) . ?
N14A C15B 1.381(13) . ?
N15A C15B 1.416(13) . ?
N15A H15A 0.8800 . ?
N16A N17A 1.335(12) . ?
N16A C17B 1.428(14) . ?
N17A C20B 1.387(13) . ?
N18A C25B 1.403(13) . ?
N18A C21B 1.406(14) . ?
N19A C26B 1.358(13) . ?
N19A N20A 1.445(13) . ?
N20A C29B 1.373(14) . ?
N21A C30B 1.495(12) . ?
N21A H21A 0.8800 . ?
N23A C36B 1.3900 . ?
N23A C37B 1.3900 . ?
C36B C35B 1.3900 . ?
C35B C34B 1.3900 . ?
C35B H35B 0.9500 . ?
C34B O1_6 1.3510(11) . ?
C34B C33B 1.3900 . ?
C33B C37B 1.3900 . ?
C33B C32B 1.3900 . ?
C37B N22A 1.3900 . ?
N22A C30B 1.3900 . ?
C30B C31B 1.3900 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
N24A C38B 1.481(13) . ?
N24A H24B 0.8800 . ?
N26A C44B 1.3900 . ?
N26A C45B 1.3900 . ?
C44B C43B 1.3900 . ?
C43B C42B 1.3900 . ?
C43B H43B 0.9500 . ?
C42B C41B 1.3900 . ?
C42B O1_7 1.405(10) . ?
C41B C45B 1.3900 . ?
C41B C40B 1.3900 . ?
C45B N25A 1.3900 . ?
N25A C38B 1.3900 . ?
C38B C39B 1.3900 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
N27A C46B 1.455(18) . ?
N27A H27B 0.8800 . ?
N28A C46B 1.316(16) . ?
N28A C50B 1.351(17) . ?
N29A C50B 1.448(17) . ?
N29A H29A 0.8800 . ?
N31A H31A 0.8800 . ?
N33A H33B 0.8800 . ?
N35A O16A 1.13(2) . ?
N35A O15A 1.25(2) . ?
C9B C10B 1.480(14) . ?
C10B C11B 1.448(15) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.414(15) . ?
C11B O1_5 1.427(12) . ?
C12B C13B 1.467(15) . ?
C12B C16B 1.477(14) . ?
C13B C14B 1.356(14) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.448(14) . ?
C14B H14B 0.9500 . ?
C17B C18B 1.429(15) . ?
C18B C19B 1.423(16) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.466(16) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.508(16) . ?
C21B C22B 1.451(16) . ?
C22B C23B 1.410(17) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.492(18) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.456(16) . ?
C24B H24C 0.9500 . ?
C25B C26B 1.5005(11) . ?
C26B C27B 1.476(16) . ?
C27B C28B 1.443(19) . ?
C27B H27C 0.9500 . ?
C28B C29B 1.454(17) . ?
C28B H28B 0.9500 . ?
C46B C47B 1.46(2) . ?
C47B C48B 1.41(2) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.43(2) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.53(2) . ?
C49B H49B 0.9500 . ?
S1C O3C 1.365(13) . ?
S1C O2C 1.449(14) . ?
S1C O1C 1.472(11) . ?
S1C C1C 1.790(19) . ?
F1C C1C 1.22(5) . ?
F2C C1C 1.44(4) . ?
F3C C1C 1.64(5) . ?
O1_1 C1_1 1.4073(11) . ?
C1_1 C2_1 1.5033(11) . ?
C2_1 C3_1 1.5100(11) . ?
C2_1 C4_1 1.5102(11) . ?
O1_2 C1_2 1.4077(11) . ?
C1_2 C2_2 1.5033(11) . ?
C2_2 C3_2 1.5101(11) . ?
C2_2 C4_2 1.5101(11) . ?
O1_3 C1_3 1.4072(11) . ?
C1_3 C2_3 1.5031(11) . ?
C2_3 C3_3 1.5099(11) . ?
C2_3 C4_3 1.5101(11) . ?
O1_4 C1_4 1.4081(11) . ?
C1_4 C2_4 1.5034(11) . ?
C2_4 C4_4 1.5100(11) . ?
C2_4 C3_4 1.5102(11) . ?
O1_5 C1_5 1.4076(11) . ?
C1_5 C2_5 1.5034(11) . ?
C2_5 C4_5 1.5101(11) . ?
C2_5 C3_5 1.5102(12) . ?
O1_6 C1_6 1.4074(11) . ?
C1_6 C2_6 1.5030(11) . ?
C2_6 C3_6 1.5101(11) . ?
C2_6 C4_6 1.5101(11) . ?
O1_7 C1_7 1.4072(11) . ?
C1_7 C2_7 1.5032(11) . ?
C2_7 C3_7 1.5101(11) . ?
C2_7 C4_7 1.5103(11) . ?
O1_8 C1_8 1.4071(11) . ?
C1_8 C2_8 1.5032(11) . ?
C2_8 C4_8 1.5099(11) . ?
C2_8 C3_8 1.5100(11) . ?
O1_9 C1_9 1.4071(11) . ?
C1_9 C2_9 1.5031(11) . ?
C2_9 C3_9 1.5100(11) . ?
C2_9 C4_9 1.5100(11) . ?
C4_9 C3_9 1.67(4) . ?
O1_10 C1_10 1.4072(11) . ?
C1_10 C2_10 1.5031(11) . ?
C2_10 C3_10 1.5099(11) . ?
C2_10 C4_10 1.5100(12) . ?
C1R_11 CL3_11 1.7497(11) . ?
C1R_11 CL2_11 1.7498(11) . ?
C1R_11 CL1_11 1.7499(11) . ?
C1R_11 H1_11 1.0000 . ?
C1R_12 CL2_12 1.7498(11) . ?
C1R_12 CL1_12 1.7498(11) . ?
C1R_12 CL3_12 1.7499(11) . ?
C1R_12 H2_12 1.0000 . ?
C1R_14 CL2_14 1.7501(12) . ?
C1R_14 CL1_14 1.7502(11) . ?
C1R_14 CL3_14 1.7503(11) . ?
C1R_14 H3_14 1.0000 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1W K1 O3W 81.0(2) . . ?
O1W K1 N19A 111.3(3) . . ?
O3W K1 N19A 143.0(3) . . ?
O1W K1 N17A 101.7(3) . . ?
O3W K1 N17A 99.7(3) . . ?
N19A K1 N17A 110.9(3) . . ?
O1W K1 N18A 122.5(3) . . ?
O3W K1 N18A 144.3(3) . . ?
N19A K1 N18A 58.5(3) . . ?
N17A K1 N18A 52.5(2) . . ?
O1W K1 N30A 152.6(2) . . ?
O3W K1 N30A 76.5(2) . . ?
N19A K1 N30A 96.1(2) . . ?
N17A K1 N30A 67.4(2) . . ?
N18A K1 N30A 72.1(2) . . ?
O1W K1 N31A 134.7(3) . . ?
O3W K1 N31A 75.2(3) . . ?
N19A K1 N31A 71.8(3) . . ?
N17A K1 N31A 119.8(3) . . ?
N18A K1 N31A 98.2(2) . . ?
N30A K1 N31A 52.9(3) . . ?
O1W K1 O2W 70.4(3) . . ?
O3W K1 O2W 68.9(3) . . ?
N19A K1 O2W 82.3(3) . . ?
N17A K1 O2W 166.6(2) . . ?
N18A K1 O2W 140.7(2) . . ?
N30A K1 O2W 114.6(2) . . ?
N31A K1 O2W 65.3(3) . . ?
O1W K1 C50A 157.6(2) . . ?
O3W K1 C50A 95.2(2) . . ?
N19A K1 C50A 59.8(2) . . ?
N17A K1 C50A 100.7(2) . . ?
N18A K1 C50A 72.4(2) . . ?
N30A K1 C50A 42.16(8) . . ?
N31A K1 C50A 25.9(2) . . ?
O2W K1 C50A 87.6(2) . . ?
O1W K1 C51A 175.9(2) . . ?
O3W K1 C51A 95.0(2) . . ?
N19A K1 C51A 72.5(2) . . ?
N17A K1 C51A 77.9(2) . . ?
N18A K1 C51A 60.51(18) . . ?
N30A K1 C51A 23.6 . . ?
N31A K1 C51A 44.2(2) . . ?
O2W K1 C51A 109.2(2) . . ?
C50A K1 C51A 23.2 . . ?
O3A C10A N3A 130.5(8) . . ?
O3A C10A C8A 114.8(9) . . ?
N3A C10A C8A 114.6(8) . . ?
O4A C20A N5A 124.8(7) . . ?
O4A C20A C18A 123.6(10) . . ?
N5A C20A C18A 111.5(10) . . ?
N5A C21A C22A 120.5(10) . . ?
N5A C21A C29A 114.2(10) . . ?
C22A C21A C29A 125.3(9) . . ?
C23A C22A C21A 118.8(12) . . ?
C23A C22A H22A 120.6 . . ?
C21A C22A H22A 120.6 . . ?
C22A C23A C24A 118.2(13) . . ?
C22A C23A H23A 120.9 . . ?
C24A C23A H23A 120.9 . . ?
C23A C24A C25A 123.0(12) . . ?
C23A C24A H24A 118.5 . . ?
C25A C24A H24A 118.5 . . ?
C26A C25A C29A 113.2(12) . . ?
C26A C25A C24A 125.4(11) . . ?
C29A C25A C24A 121.4(13) . . ?
O1_3 C26A C25A 114.4(14) . . ?
O1_3 C26A C27A 121.4(13) . . ?
C25A C26A C27A 124.2(10) . . ?
C28A C27A C26A 121.0(12) . . ?
C28A C27A H27A 119.5 . . ?
C26A C27A H27A 119.5 . . ?
C27A C28A N6A 116.2(10) . . ?
C27A C28A C30A 119.5(12) . . ?
N6A C28A C30A 124.3(9) . . ?
N6A C29A C25A 124.1(12) . . ?
N6A C29A C21A 122.8(8) . . ?
C25A C29A C21A 113.0(12) . . ?
O5A C30A N7A 114.8(10) . . ?
O5A C30A C28A 122.4(11) . . ?
N7A C30A C28A 122.8(10) . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
N9A C35A N8A 114.7(6) . . ?
N9A C35A C34A 125.3(6) . . ?
N8A C35A C34A 120.0 . . ?
C35A N8A C31A 120.0 . . ?
C32A C31A N8A 120.0 . . ?
C32A C31A N7A 128.9(6) . . ?
N8A C31A N7A 111.1(6) . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
O6A C36A N9A 128.6(10) . . ?
O6A C36A C1B 116.3(10) . . ?
N9A C36A C1B 115.0(9) . . ?
O7A C37A N12A 118.9(7) . . ?
O7A C37A C9B 123.8(8) . . ?
N12A C37A C9B 117.2(8) . . ?
O8A C38A N15A 125.7(7) . . ?
O8A C38A C17B 123.8(9) . . ?
N15A C38A C17B 110.5(8) . . ?
O9A C39A N21A 118.4(9) . . ?
O9A C39A C29B 127.4(11) . . ?
N21A C39A C29B 114.1(10) . . ?
N24A C40A O10A 126.5(12) . . ?
N24A C40A C36B 121.5(14) . . ?
O10A C40A C36B 112.0(15) . . ?
O11A C41A N27A 112.1(9) . . ?
O11A C41A C44B 128.3(10) . . ?
N27A C41A C44B 119.7(11) . . ?
O12A C42A N29A 127.7(16) . . ?
O12A C42A C43A 121.8(15) . . ?
N29A C42A C43A 110.5(13) . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A N31A 116.0(6) . . ?
C51A C50A N31A 123.6(6) . . ?
C49A C50A K1 124.8(2) . . ?
C51A C50A K1 79.7(2) . . ?
N31A C50A K1 73.8(5) . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C51A C46A C47A 120.0 . . ?
C51A C46A C45A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C46A C51A N30A 120.0 . . ?
C46A C51A C50A 120.0 . . ?
N30A C51A C50A 120.0 . . ?
C46A C51A K1 126.1(2) . . ?
N30A C51A K1 68.6(2) . . ?
C50A C51A K1 77.1(2) . . ?
C43A N30A C51A 120.0 . . ?
C43A N30A K1 117.1(2) . . ?
C51A N30A K1 87.8(2) . . ?
C44A C43A N30A 120.0 . . ?
C44A C43A C42A 119.5(9) . . ?
N30A C43A C42A 120.5(9) . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A O1_8 111.1(8) . . ?
C46A C45A O1_8 128.6(8) . . ?
O13A C52A N31A 129.4(12) . . ?
O13A C52A C53A 109.5(14) . . ?
N31A C52A C53A 121.1(11) . . ?
C59A C60A C61A 120.0 . . ?
C59A C60A N33A 123.7(5) . . ?
C61A C60A N33A 115.6(5) . . ?
C60A C59A C58A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C57A C58A C59A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C61A C56A C57A 120.0 . . ?
C61A C56A C55A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
N32A C61A C56A 120.0 . . ?
N32A C61A C60A 120.0 . . ?
C56A C61A C60A 120.0 . . ?
C61A N32A C53A 120.0 . . ?
C54A C53A N32A 120.0 . . ?
C54A C53A C52A 129.5(8) . . ?
N32A C53A C52A 110.0(8) . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
O1_9 C55A C54A 120.2(7) . . ?
O1_9 C55A C56A 119.3(7) . . ?
C54A C55A C56A 120.0 . . ?
O14A C62A N33A 119.7(11) . . ?
O14A C62A C63A 112.5(12) . . ?
N33A C62A C63A 127.8(12) . . ?
C69A C70A C71A 120.0 . . ?
C69A C70A N35A 119.8(9) . . ?
C71A C70A N35A 119.7(9) . . ?
C68A C69A C70A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C67A C68A C69A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C68A C67A C66A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C71A C66A C67A 120.0 . . ?
C71A C66A C65A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
N34A C71A C66A 120.0 . . ?
N34A C71A C70A 120.0 . . ?
C66A C71A C70A 120.0 . . ?
C71A N34A C63A 120.0 . . ?
C64A C63A N34A 120.0 . . ?
C64A C63A C62A 128.1(8) . . ?
N34A C63A C62A 111.9(8) . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
O1_10 C65A C64A 123.9(10) . . ?
O1_10 C65A C66A 116.1(10) . . ?
C64A C65A C66A 120.0 . . ?
O1A N1A O2A 114.8(16) . . ?
O1A N1A C1A 120.4(10) . . ?
O2A N1A C1A 124.8(13) . . ?
C8A N2A C9A 120.0 . . ?
N2A C8A C7A 120.0 . . ?
N2A C8A C10A 114.6(6) . . ?
C7A C8A C10A 125.4(6) . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
O1_1 C6A C7A 113.7(6) . . ?
O1_1 C6A C5A 126.3(6) . . ?
C7A C6A C5A 120.0 . . ?
C6A C5A C9A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C9A C5A C4A 120.0 . . ?
C1A C9A N2A 120.0 . . ?
C1A C9A C5A 120.0 . . ?
N2A C9A C5A 120.0 . . ?
C2A C1A C9A 120.0 . . ?
C2A C1A N1A 112.4(5) . . ?
C9A C1A N1A 126.9(5) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C10A N3A C11A 126.4(8) . . ?
C10A N3A H3AA 116.8 . . ?
C11A N3A H3AA 116.8 . . ?
C18A N4A C19A 118.3(8) . . ?
N4A C18A C17A 126.7(7) . . ?
N4A C18A C20A 120.7(10) . . ?
C17A C18A C20A 112.6(10) . . ?
C16A C17A C18A 114.3(9) . . ?
C16A C17A H17A 122.8 . . ?
C18A C17A H17A 122.8 . . ?
C17A C16A O1_2 119.6(9) . . ?
C17A C16A C15A 121.1(9) . . ?
O1_2 C16A C15A 119.3(8) . . ?
C19A C15A C16A 120.3(8) . . ?
C19A C15A C14A 115.5(9) . . ?
C16A C15A C14A 124.2(9) . . ?
N4A C19A C15A 118.9(9) . . ?
N4A C19A C11A 120.3(8) . . ?
C15A C19A C11A 120.7(8) . . ?
C12A C11A N3A 122.2(9) . . ?
C12A C11A C19A 122.7(9) . . ?
N3A C11A C19A 115.1(8) . . ?
C13A C12A C11A 115.6(10) . . ?
C13A C12A H12A 122.2 . . ?
C11A C12A H12A 122.2 . . ?
C12A C13A C14A 126.1(9) . . ?
C12A C13A H13A 116.9 . . ?
C14A C13A H13A 116.9 . . ?
C13A C14A C15A 119.0(9) . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A H14A 120.5 . . ?
C20A N5A C21A 126.0(9) . . ?
C20A N5A H5A 117.0 . . ?
C21A N5A H5A 117.0 . . ?
C29A N6A C28A 121.3(8) . . ?
C30A N7A C31A 126.4(8) . . ?
C30A N7A H7AA 116.8 . . ?
C31A N7A H7AA 116.8 . . ?
C35A N9A C36A 125.5(9) . . ?
C35A N9A H9A 117.3 . . ?
C36A N9A H9A 117.3 . . ?
C7B N11A C8B 120.0 . . ?
N11A C7B C6B 120.0 . . ?
N11A C7B N12A 112.2(4) . . ?
C6B C7B N12A 127.8(4) . . ?
C5B C6B C7B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C4B C8B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C8B C4B C3B 120.0 . . ?
N10A C8B C4B 120.0 . . ?
N10A C8B N11A 120.0 . . ?
C4B C8B N11A 120.0 . . ?
C8B N10A C1B 120.0 . . ?
N10A C1B C2B 120.0 . . ?
N10A C1B C36A 110.2(6) . . ?
C2B C1B C36A 129.8(6) . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
O1_4 C3B C2B 107.4(4) . . ?
O1_4 C3B C4B 132.6(4) . . ?
C2B C3B C4B 120.0 . . ?
C37A N12A C7B 135.0(7) . . ?
C37A N12A H12B 112.5 . . ?
C7B N12A H12B 112.5 . . ?
C9B N13A C16B 117.2(8) . . ?
C16B N14A C15B 119.0(9) . . ?
C15B N15A C38A 127.5(8) . . ?
C15B N15A H15A 116.2 . . ?
C38A N15A H15A 116.2 . . ?
N17A N16A C17B 123.1(8) . . ?
N16A N17A C20B 115.9(9) . . ?
N16A N17A K1 111.4(6) . . ?
C20B N17A K1 131.8(7) . . ?
C25B N18A C21B 123.9(8) . . ?
C25B N18A K1 112.9(6) . . ?
C21B N18A K1 123.2(6) . . ?
C26B N19A N20A 123.4(8) . . ?
C26B N19A K1 128.6(7) . . ?
N20A N19A K1 108.0(6) . . ?
C29B N20A N19A 125.2(9) . . ?
C39A N21A C30B 128.3(9) . . ?
C39A N21A H21A 115.9 . . ?
C30B N21A H21A 115.9 . . ?
C36B N23A C37B 120.0 . . ?
N23A C36B C35B 120.0 . . ?
N23A C36B C40A 107.8(9) . . ?
C35B C36B C40A 132.2(9) . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
O1_6 C34B C35B 113.3(6) . . ?
O1_6 C34B C33B 126.0(6) . . ?
C35B C34B C33B 120.0 . . ?
C37B C33B C34B 120.0 . . ?
C37B C33B C32B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
N22A C37B C33B 120.0 . . ?
N22A C37B N23A 120.0 . . ?
C33B C37B N23A 120.0 . . ?
C37B N22A C30B 120.0 . . ?
C31B C30B N22A 120.0 . . ?
C31B C30B N21A 132.8(6) . . ?
N22A C30B N21A 106.8(6) . . ?
C30B C31B C32B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C40A N24A C38B 132.9(11) . . ?
C40A N24A H24B 113.6 . . ?
C38B N24A H24B 113.6 . . ?
C44B N26A C45B 120.0 . . ?
N26A C44B C43B 120.0 . . ?
N26A C44B C41A 116.7(7) . . ?
C43B C44B C41A 123.3(7) . . ?
C42B C43B C44B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C41B C42B C43B 120.0 . . ?
C41B C42B O1_7 121.0(6) . . ?
C43B C42B O1_7 118.9(6) . . ?
C42B C41B C45B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C45B C41B C40B 120.0 . . ?
C41B C45B N25A 120.0 . . ?
C41B C45B N26A 120.0 . . ?
N25A C45B N26A 120.0 . . ?
C38B N25A C45B 120.0 . . ?
N25A C38B C39B 120.0 . . ?
N25A C38B N24A 114.3(6) . . ?
C39B C38B N24A 125.3(6) . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C41A N27A C46B 134.4(11) . . ?
C41A N27A H27B 112.8 . . ?
C46B N27A H27B 112.8 . . ?
C46B N28A C50B 115.2(12) . . ?
C42A N29A C50B 124.7(13) . . ?
C42A N29A H29A 117.7 . . ?
C50B N29A H29A 117.7 . . ?
C52A N31A C50A 134.2(9) . . ?
C52A N31A K1 115.7(7) . . ?
C50A N31A K1 80.3(5) . . ?
C52A N31A H31A 112.9 . . ?
C50A N31A H31A 112.9 . . ?
K1 N31A H31A 70.1 . . ?
C62A N33A C60A 137.6(10) . . ?
C62A N33A H33B 111.2 . . ?
C60A N33A H33B 111.2 . . ?
O16A N35A O15A 117(2) . . ?
O16A N35A C70A 116.9(19) . . ?
O15A N35A C70A 125.9(15) . . ?
N13A C9B C10B 121.7(7) . . ?
N13A C9B C37A 115.5(8) . . ?
C10B C9B C37A 122.8(9) . . ?
C11B C10B C9B 119.3(8) . . ?
C11B C10B H10B 120.3 . . ?
C9B C10B H10B 120.3 . . ?
C12B C11B O1_5 113.0(9) . . ?
C12B C11B C10B 120.9(8) . . ?
O1_5 C11B C10B 126.0(9) . . ?
C11B C12B C13B 125.7(9) . . ?
C11B C12B C16B 113.8(9) . . ?
C13B C12B C16B 120.5(9) . . ?
C14B C13B C12B 119.7(10) . . ?
C14B C13B H13B 120.1 . . ?
C12B C13B H13B 120.1 . . ?
C13B C14B C15B 117.2(10) . . ?
C13B C14B H14B 121.4 . . ?
C15B C14B H14B 121.4 . . ?
N14A C15B N15A 111.0(9) . . ?
N14A C15B C14B 125.5(9) . . ?
N15A C15B C14B 123.5(9) . . ?
N14A C16B N13A 114.9(9) . . ?
N14A C16B C12B 118.1(10) . . ?
N13A C16B C12B 127.0(9) . . ?
N16A C17B C18B 124.0(7) . . ?
N16A C17B C38A 118.7(9) . . ?
C18B C17B C38A 117.3(10) . . ?
C19B C18B C17B 112.8(10) . . ?
C19B C18B H18B 123.6 . . ?
C17B C18B H18B 123.6 . . ?
C18B C19B C20B 120.4(9) . . ?
C18B C19B H19B 119.8 . . ?
C20B C19B H19B 119.8 . . ?
N17A C20B C19B 123.6(9) . . ?
N17A C20B C21B 111.2(9) . . ?
C19B C20B C21B 125.1(9) . . ?
N18A C21B C22B 123.6(10) . . ?
N18A C21B C20B 120.3(9) . . ?
C22B C21B C20B 116.1(10) . . ?
C23B C22B C21B 114.7(11) . . ?
C23B C22B H22B 122.6 . . ?
C21B C22B H22B 122.6 . . ?
C22B C23B C24B 121.4(10) . . ?
C22B C23B H23B 119.3 . . ?
C24B C23B H23B 119.3 . . ?
C25B C24B C23B 121.5(10) . . ?
C25B C24B H24C 119.2 . . ?
C23B C24B H24C 119.2 . . ?
N18A C25B C24B 114.5(8) . . ?
N18A C25B C26B 121.3(8) . . ?
C24B C25B C26B 124.2(10) . . ?
N19A C26B C27B 112.9(9) . . ?
N19A C26B C25B 118.8(9) . . ?
C27B C26B C25B 128.3(9) . . ?
C28B C27B C26B 124.5(10) . . ?
C28B C27B H27C 117.8 . . ?
C26B C27B H27C 117.8 . . ?
C27B C28B C29B 119.0(11) . . ?
C27B C28B H28B 120.5 . . ?
C29B C28B H28B 120.5 . . ?
N20A C29B C28B 115.0(9) . . ?
N20A C29B C39A 121.9(10) . . ?
C28B C29B C39A 123.1(11) . . ?
N28A C46B N27A 111.4(12) . . ?
N28A C46B C47B 122.1(15) . . ?
N27A C46B C47B 126.4(14) . . ?
C48B C47B C46B 122.7(14) . . ?
C48B C47B H47B 118.6 . . ?
C46B C47B H47B 118.6 . . ?
C47B C48B C49B 118.7(13) . . ?
C47B C48B H48B 120.7 . . ?
C49B C48B H48B 120.7 . . ?
C48B C49B C50B 111.3(15) . . ?
C48B C49B H49B 124.3 . . ?
C50B C49B H49B 124.3 . . ?
N28A C50B N29A 110.6(11) . . ?
N28A C50B C49B 129.8(14) . . ?
N29A C50B C49B 119.6(15) . . ?
O3C S1C O2C 116.4(8) . . ?
O3C S1C O1C 118.2(8) . . ?
O2C S1C O1C 118.5(7) . . ?
O3C S1C C1C 93.7(19) . . ?
O2C S1C C1C 104.0(19) . . ?
O1C S1C C1C 98.8(17) . . ?
F1C C1C F2C 125(4) . . ?
F1C C1C F3C 132(4) . . ?
F2C C1C F3C 95(3) . . ?
F1C C1C S1C 103(3) . . ?
F2C C1C S1C 94(2) . . ?
F3C C1C S1C 97(2) . . ?
C6A O1_1 C1_1 139.0(10) . . ?
O1_1 C1_1 C2_1 138.3(12) . . ?
C1_1 C2_1 C3_1 101.7(14) . . ?
C1_1 C2_1 C4_1 130.0(14) . . ?
C3_1 C2_1 C4_1 108.7(10) . . ?
C1_2 O1_2 C16A 124.0(7) . . ?
O1_2 C1_2 C2_2 115.1(7) . . ?
C1_2 C2_2 C3_2 107.7(11) . . ?
C1_2 C2_2 C4_2 119.2(10) . . ?
C3_2 C2_2 C4_2 115.4(12) . . ?
C26A O1_3 C1_3 117.0(12) . . ?
O1_3 C1_3 C2_3 109.9(11) . . ?
C1_3 C2_3 C3_3 113.4(14) . . ?
C1_3 C2_3 C4_3 112.7(15) . . ?
C3_3 C2_3 C4_3 112.0(18) . . ?
C3B O1_4 C1_4 137.7(6) . . ?
O1_4 C1_4 C2_4 124.7(7) . . ?
C1_4 C2_4 C4_4 107.3(10) . . ?
C1_4 C2_4 C3_4 122.8(9) . . ?
C4_4 C2_4 C3_4 104.6(10) . . ?
C1_5 O1_5 C11B 119.6(8) . . ?
O1_5 C1_5 C2_5 113.3(8) . . ?
C1_5 C2_5 C4_5 109.8(12) . . ?
C1_5 C2_5 C3_5 117.0(11) . . ?
C4_5 C2_5 C3_5 110.4(14) . . ?
C34B O1_6 C1_6 127.9(8) . . ?
O1_6 C1_6 C2_6 117.9(9) . . ?
C1_6 C2_6 C3_6 105.5(11) . . ?
C1_6 C2_6 C4_6 114.4(10) . . ?
C3_6 C2_6 C4_6 117.9(12) . . ?
C42B O1_7 C1_7 121.3(10) . . ?
O1_7 C1_7 C2_7 111.8(9) . . ?
C1_7 C2_7 C3_7 106.8(11) . . ?
C1_7 C2_7 C4_7 109.1(11) . . ?
C3_7 C2_7 C4_7 117.4(13) . . ?
C1_8 O1_8 C45A 131.3(14) . . ?
O1_8 C1_8 C2_8 125.5(18) . . ?
C1_8 C2_8 C4_8 105(2) . . ?
C1_8 C2_8 C3_8 104.3(19) . . ?
C4_8 C2_8 C3_8 96(2) . . ?
C55A O1_9 C1_9 128.4(14) . . ?
O1_9 C1_9 C2_9 130.0(19) . . ?
C1_9 C2_9 C3_9 117(3) . . ?
C1_9 C2_9 C4_9 128(2) . . ?
C3_9 C2_9 C4_9 67.3(19) . . ?
C2_9 C4_9 C3_9 56.4(10) . . ?
C2_9 C3_9 C4_9 56.4(10) . . ?
C65A O1_10 C1_10 126.1(14) . . ?
O1_10 C1_10 C2_10 114.3(16) . . ?
C1_10 C2_10 C3_10 122(2) . . ?
C1_10 C2_10 C4_10 119(3) . . ?
C3_10 C2_10 C4_10 89(3) . . ?
CL3_11 C1R_11 CL2_11 92.4(6) . . ?
CL3_11 C1R_11 CL1_11 114.7(8) . . ?
CL2_11 C1R_11 CL1_11 113.6(8) . . ?
CL3_11 C1R_11 H1_11 111.6 . . ?
CL2_11 C1R_11 H1_11 111.6 . . ?
CL1_11 C1R_11 H1_11 111.6 . . ?
CL2_12 C1R_12 CL1_12 95.7(5) . . ?
CL2_12 C1R_12 CL3_12 109.3(7) . . ?
CL1_12 C1R_12 CL3_12 98.8(7) . . ?
CL2_12 C1R_12 H2_12 116.6 . . ?
CL1_12 C1R_12 H2_12 116.6 . . ?
CL3_12 C1R_12 H2_12 116.6 . . ?
CL2_14 C1R_14 CL1_14 106.6(11) . . ?
CL2_14 C1R_14 CL3_14 111.6(10) . . ?
CL1_14 C1R_14 CL3_14 115.8(11) . . ?
CL2_14 C1R_14 H3_14 107.5 . . ?
CL1_14 C1R_14 H3_14 107.5 . . ?
CL3_14 C1R_14 H3_14 107.5 . . ?
_refine_diff_density_max 1.161
_refine_diff_density_min -0.731
_refine_diff_density_rms 0.121
_shelx_res_file
;
TITL caps_K_a.res in P2(1)/c
caps_K_a_sq.res created by SHELXL-2016/4 at 12:41:54 on 09-Jun-2017
REM Old TITL caps_K in P2(1)/c
REM SHELXT solution in P2(1)/c
REM R1 0.337, Rweak 0.012, Alpha 0.099, Orientation as input
REM Formula found by SHELXT: C168 N38 O30 F11 Cl K
CELL 1.54178 20.3392 49.5325 21.9041 90 103.328 90
ZERR 4 0.0041 0.0099 0.0044 0 0.03 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O F Cl K S
UNIT 660 664 140 140 12 36 4 4
DFIX_IBU 1.503 0.001 C1 C2
DFIX_IBU 1.51 0.001 C2 C3 C2 C4
DFIX_IBU 1.407 0.001 O1 C1
DFIX 2.5 C4_1 C3_1
DFIX_CL 1.75 0.001 CL1 c1r CL2 c1r CL3 c1r
DFIX 1.8 S1C C1C
DFIX 1.5 0.001 C44B C41A
DFIX 1.5 0.001 C9B C37A
DFIX 1.5 0.001 C38A C17B
DFIX 1.5 0.001 C20A C18A
DFIX 1.5 0.001 C26B C25B
DFIX 1.5 0.001 C30A C28A
DFIX 1.5 0.001 C39A C29B
DFIX 1.5 0.001 C63A C62A
DFIX 1.35 0.001 O1_10 C65A O1_9 C55A O1_6 C34B O1_4 C3B O1_1 C6A
SIMU 0.04 0.08 1.7 C34B C33B C37B N23A C36B C35B C31B C30B N22A C32B
SIMU 0.04 0.08 1.7 C8B C4B C5B C6B C7B N11A C3B C2B C1B N10A
SIMU 0.04 0.08 1.7 C9A C5A C6A C7A C8A N2A C3A C2A C1A C4A
SIMU 0.04 0.08 1.7 C8B N11A C7B C6B C5B C4B C2B C1B N10A C3B
RIGU C67A C66A C71A C70A C69A C68A C64A C63A N34A C65A O14A C62A N33A C58A =
C57A C56A C61A C60A C59A C55A N32A C53A C54A
EADP_9 C3 C4 C2 C1
L.S. 5 0 447
PLAN 20
SIZE 0.15 0.1 0.05
TEMP -173
BOND $H
acta
FMAP 2
ABIN
ACTA
SHEL 90 1
REM
REM
REM
WGHT 0.100000
FVAR 0.07243
K1 7 0.740501 0.633322 0.428673 11.00000 0.12456 0.06665 =
0.13532 -0.00226 0.03570 -0.00555
O2W 4 0.754535 0.611480 0.579657 11.00000 0.13678 0.13376 =
0.15295 -0.02518 0.01463 -0.00247
O3W 4 0.806442 0.585154 0.448723 11.00000 0.11081 0.11961 =
0.13473 0.00902 0.03080 -0.01051
O1W 4 0.638951 0.602442 0.433480 11.00000 0.10341 0.08963 =
0.11242 -0.00794 0.01785 -0.00088
C10A 1 0.485074 0.576512 0.485769 11.00000 0.07797 0.05354 =
0.10242 -0.00012 0.00563 -0.00810
C20A 1 0.573608 0.600377 0.225963 11.00000 0.08822 0.07125 =
0.09271 0.01714 0.00094 -0.00350
C21A 1 0.567311 0.650316 0.247625 11.00000 0.09724 0.06063 =
0.12114 0.00836 0.00679 -0.00679
C22A 1 0.567200 0.658389 0.182905 11.00000 0.11859 0.07493 =
0.08225 0.01850 0.01399 -0.00641
AFIX 43
H22A 2 0.570313 0.645203 0.152202 11.00000 -1.20000
AFIX 0
C23A 1 0.562406 0.685947 0.167406 11.00000 0.12248 0.12948 =
0.13889 0.05193 0.00428 0.00480
AFIX 43
H23A 2 0.560020 0.691772 0.125629 11.00000 -1.20000
AFIX 0
C24A 1 0.561197 0.705269 0.216852 11.00000 0.12712 0.07585 =
0.13512 0.01843 0.01150 -0.00732
AFIX 43
H24A 2 0.559431 0.723957 0.206856 11.00000 -1.20000
AFIX 0
C25A 1 0.562578 0.697263 0.281673 11.00000 0.10239 0.07246 =
0.13905 0.02385 0.01306 -0.00288
C26A 1 0.557964 0.715181 0.331201 11.00000 0.11009 0.03326 =
0.19577 0.02496 0.02250 0.00431
C27A 1 0.562423 0.706699 0.396180 11.00000 0.11689 0.06725 =
0.16259 -0.00390 0.04069 -0.00653
AFIX 43
H27A 2 0.560391 0.719906 0.427141 11.00000 -1.20000
AFIX 0
C28A 1 0.569739 0.679013 0.413538 11.00000 0.09604 0.06311 =
0.14709 0.00139 0.01857 -0.00914
C29A 1 0.568542 0.669253 0.300839 11.00000 0.08849 0.05068 =
0.14622 0.02429 0.02747 0.00775
C30A 1 0.572350 0.671026 0.480117 11.00000 0.12756 0.08685 =
0.12913 -0.03439 0.04605 -0.02052
AFIX 66
C34A 1 0.595212 0.608419 0.682742 11.00000 0.10252 0.10858 =
0.11520 -0.01795 -0.00201 0.00500
AFIX 43
H34A 2 0.596051 0.599338 0.721116 11.00000 -1.20000
AFIX 65
C35A 1 0.604267 0.593961 0.630912 11.00000 0.08694 0.09998 =
0.07638 -0.02024 0.01565 -0.00567
N8A 3 0.603041 0.607247 0.574765 11.00000 0.09273 0.06410 =
0.10384 -0.01924 0.00351 -0.00050
C31A 1 0.592760 0.634991 0.570449 11.00000 0.08747 0.09445 =
0.09300 0.00988 0.00292 -0.00644
C32A 1 0.583705 0.649450 0.622279 11.00000 0.12667 0.07476 =
0.09838 -0.02195 0.02182 -0.00443
AFIX 43
H32A 2 0.576678 0.668411 0.619329 11.00000 -1.20000
AFIX 65
C33A 1 0.584931 0.636164 0.678426 11.00000 0.11965 0.08907 =
0.12433 -0.04136 0.02185 -0.00869
AFIX 43
H33A 2 0.578742 0.646045 0.713850 11.00000 -1.20000
AFIX 0
C36A 1 0.610515 0.548552 0.677384 11.00000 0.11118 0.07853 =
0.09044 -0.01214 0.01772 0.00124
C37A 1 0.692480 0.446495 0.386422 11.00000 0.06823 0.06273 =
0.08604 0.00043 -0.00476 0.00940
C38A 1 0.740354 0.583682 0.173207 11.00000 0.07587 0.09202 =
0.07496 -0.00886 0.01427 0.00384
C39A 1 0.727120 0.692215 0.657305 11.00000 0.13678 0.07623 =
0.09470 -0.01088 0.02079 -0.02807
C40A 1 0.763838 0.532368 0.781253 11.00000 0.10616 0.09534 =
0.14919 -0.03219 -0.02563 -0.01051
C41A 1 0.848394 0.482577 0.432013 11.00000 0.05217 0.10341 =
0.26250 -0.04708 -0.03330 0.00347
C42A 1 0.883600 0.616318 0.296850 11.00000 0.05346 0.20295 =
0.11792 0.01651 -0.01859 -0.00870
AFIX 116
C50A 1 0.881983 0.672046 0.484161 11.00000 0.08791 0.05841 =
0.21991 -0.02341 0.01379 0.00106
C49A 1 0.882027 0.697085 0.512824 11.00000 0.08988 0.17859 =
0.20521 0.00696 0.00345 0.00102
AFIX 43
H49A 2 0.881275 0.698143 0.555963 11.00000 -1.20000
AFIX 115
C48A 1 0.883170 0.720576 0.478368 11.00000 0.12322 0.08306 =
0.23328 0.03369 0.01894 -0.00852
AFIX 43
H48A 2 0.883200 0.737689 0.497958 11.00000 -1.20000
AFIX 115
C47A 1 0.884270 0.719028 0.415250 11.00000 0.12329 0.14205 =
0.28442 0.12022 0.00370 -0.03003
AFIX 43
H47A 2 0.885051 0.735083 0.391701 11.00000 -1.20000
AFIX 115
C46A 1 0.884226 0.693989 0.386587 11.00000 0.10878 0.10301 =
0.19395 0.05140 -0.01458 -0.01290
C51A 1 0.883083 0.670498 0.421041 11.00000 0.09781 0.10308 =
0.10673 -0.00882 0.00274 0.00540
N30A 3 0.883039 0.645459 0.392381 11.00000 0.07055 0.09724 =
0.15680 0.01540 -0.01182 0.00419
C43A 1 0.884139 0.643911 0.329262 11.00000 0.07728 0.13591 =
0.10025 0.03048 -0.00651 -0.00864
C44A 1 0.885282 0.667401 0.294806 11.00000 0.07545 0.18328 =
0.16862 0.07077 -0.00914 -0.01564
AFIX 43
H44A 2 0.886034 0.666343 0.251667 11.00000 -1.20000
AFIX 115
C45A 1 0.885326 0.692440 0.323467 11.00000 0.11170 0.09629 =
0.22100 0.09056 -0.02141 -0.00097
AFIX 0
C52A 1 0.890561 0.643861 0.594203 11.00000 0.10448 0.06935 =
0.16497 -0.02357 0.00474 -0.00783
AFIX 116
C60A 1 0.970698 0.556266 0.561630 11.00000 0.09466 0.12634 =
0.16336 -0.02679 -0.01188 0.00138
C59A 1 0.985297 0.529522 0.578739 11.00000 0.07598 0.11792 =
0.17379 -0.02316 -0.01205 0.00745
AFIX 43
H59A 2 1.000757 0.517634 0.551014 11.00000 -1.20000
AFIX 115
C58A 1 0.977276 0.520173 0.636415 11.00000 0.11188 0.11515 =
0.17786 -0.01277 -0.01110 -0.01377
AFIX 43
H58A 2 0.987254 0.501895 0.648108 11.00000 -1.20000
AFIX 115
C57A 1 0.954656 0.537568 0.676982 11.00000 0.11171 0.12784 =
0.14259 0.00833 -0.01986 -0.00532
AFIX 43
H57A 2 0.949174 0.531178 0.716401 11.00000 -1.20000
AFIX 115
C56A 1 0.940057 0.564312 0.659873 11.00000 0.09281 0.12818 =
0.14463 0.00396 -0.02445 -0.00330
C61A 1 0.948077 0.573661 0.602198 11.00000 0.08402 0.10436 =
0.13766 -0.01194 -0.02293 0.00095
N32A 3 0.933479 0.600404 0.585087 11.00000 0.07965 0.11080 =
0.14658 -0.00643 -0.01395 0.00136
C53A 1 0.910859 0.617800 0.625652 11.00000 0.11003 0.09235 =
0.14062 -0.00012 0.00639 0.00128
C54A 1 0.902837 0.608451 0.683328 11.00000 0.10115 0.13078 =
0.14458 0.02287 -0.00256 -0.00061
AFIX 43
H54A 2 0.887377 0.620340 0.711053 11.00000 -1.20000
AFIX 115
C55A 1 0.917436 0.581708 0.700439 11.00000 0.14518 0.13584 =
0.12210 0.02597 -0.00024 -0.00668
AFIX 0
C62A 1 1.009128 0.561603 0.450888 11.00000 0.08963 0.15964 =
0.16787 -0.06861 -0.00284 -0.00365
AFIX 116
C70A 1 1.042747 0.652734 0.390551 11.00000 0.09748 0.20860 =
0.17667 0.00200 0.00826 0.01357
C69A 1 1.053681 0.672095 0.348030 11.00000 0.09703 0.27340 =
0.21311 0.06053 0.00619 0.02190
AFIX 43
H69A 2 1.056172 0.690648 0.359328 11.00000 -1.20000
AFIX 115
C68A 1 1.060972 0.664311 0.288980 11.00000 0.16098 0.33303 =
0.21030 0.08923 0.03775 0.05751
AFIX 43
H68A 2 1.068446 0.677544 0.259919 11.00000 -1.20000
AFIX 115
C67A 1 1.057329 0.637166 0.272449 11.00000 0.11718 0.36577 =
0.17352 0.02642 -0.00381 0.02278
AFIX 43
H67A 2 1.062312 0.631846 0.232091 11.00000 -1.20000
AFIX 115
C66A 1 1.046394 0.617805 0.314969 11.00000 0.11272 0.28722 =
0.16206 -0.03132 -0.00179 0.01051
C71A 1 1.039103 0.625589 0.374019 11.00000 0.06940 0.21786 =
0.16551 -0.01830 -0.01510 0.02793
N34A 3 1.028169 0.606228 0.416541 11.00000 0.07293 0.18439 =
0.15599 -0.04194 -0.02023 0.01392
C63A 1 1.024525 0.579083 0.400012 11.00000 0.06500 0.19338 =
0.14457 -0.06623 -0.00607 0.00644
C64A 1 1.031816 0.571299 0.340962 11.00000 0.10658 0.26866 =
0.15225 -0.07255 0.00845 0.00300
AFIX 43
H64A 2 1.029325 0.552746 0.329665 11.00000 -1.20000
AFIX 115
C65A 1 1.042750 0.590659 0.298441 11.00000 0.08664 0.31832 =
0.11167 -0.08048 0.00725 -0.01151
AFIX 0
N1A 3 0.413339 0.652490 0.318900 11.00000 0.09171 0.09448 =
0.20181 0.08250 0.01212 0.01599
AFIX 116
N2A 3 0.447678 0.619348 0.440932 11.00000 0.07392 0.07335 =
0.14371 -0.02530 0.01272 -0.00771
C8A 1 0.458550 0.603042 0.493961 11.00000 0.09147 0.08458 =
0.10593 0.02397 0.00924 -0.02002
C7A 1 0.446274 0.613017 0.549601 11.00000 0.11780 0.10469 =
0.11649 -0.05804 0.04911 -0.02117
AFIX 43
H7A 2 0.453705 0.601872 0.585844 11.00000 -1.20000
AFIX 115
C6A 1 0.423127 0.639299 0.552212 11.00000 0.12434 0.13470 =
0.11634 -0.07626 0.04863 -0.02130
C5A 1 0.412254 0.655606 0.499183 11.00000 0.12091 0.09138 =
0.13347 -0.02296 0.03749 -0.00685
C9A 1 0.424530 0.645631 0.443543 11.00000 0.07243 0.07781 =
0.16820 0.01800 0.00676 -0.01583
C1A 1 0.413659 0.661937 0.390513 11.00000 0.08356 0.09928 =
0.18243 0.01254 0.01682 -0.00345
C2A 1 0.390511 0.688219 0.393123 11.00000 0.09027 0.08787 =
0.25128 0.02777 0.01518 -0.00426
AFIX 43
H2A 2 0.383081 0.699364 0.356880 11.00000 -1.20000
AFIX 115
C3A 1 0.378235 0.698195 0.448762 11.00000 0.11342 0.06883 =
0.24120 -0.03325 0.03356 0.01129
AFIX 43
H3A 2 0.362415 0.716158 0.450545 11.00000 -1.20000
AFIX 115
C4A 1 0.389106 0.681889 0.501792 11.00000 0.11478 0.08263 =
0.20487 -0.04547 0.03742 0.00727
AFIX 43
H4A 2 0.380716 0.688707 0.539818 11.00000 -1.20000
AFIX 0
N3A 3 0.500223 0.572097 0.425415 11.00000 0.09730 0.06514 =
0.07447 -0.00375 0.01132 0.00242
AFIX 43
H3AA 2 0.497961 0.586244 0.400715 11.00000 -1.20000
AFIX 0
N4A 3 0.543859 0.573362 0.312818 11.00000 0.08289 0.06634 =
0.09413 0.01127 0.01302 0.00103
C18A 1 0.562132 0.573993 0.255510 11.00000 0.08462 0.07033 =
0.08198 0.02160 -0.00092 0.00370
C17A 1 0.570561 0.551149 0.217550 11.00000 0.08012 0.06892 =
0.07606 0.00236 0.00332 0.00039
AFIX 43
H17A 2 0.579747 0.552906 0.177133 11.00000 -1.20000
AFIX 0
C16A 1 0.564124 0.526222 0.245028 11.00000 0.07687 0.06651 =
0.08915 0.00417 0.00738 0.00850
C15A 1 0.550237 0.524409 0.307913 11.00000 0.06823 0.07002 =
0.08537 0.00832 0.00314 -0.00173
C19A 1 0.538697 0.548325 0.340439 11.00000 0.08096 0.05392 =
0.08635 0.00138 0.01263 0.00126
C11A 1 0.518839 0.546602 0.401402 11.00000 0.07607 0.06373 =
0.09402 0.00800 0.00775 0.00455
C12A 1 0.517244 0.522240 0.433199 11.00000 0.09293 0.06971 =
0.07404 0.00867 0.01591 0.00683
AFIX 43
H12A 2 0.507743 0.521469 0.473642 11.00000 -1.20000
AFIX 0
C13A 1 0.530337 0.499429 0.402100 11.00000 0.07734 0.06490 =
0.11240 0.01987 0.00277 0.00007
AFIX 43
H13A 2 0.529069 0.482642 0.422771 11.00000 -1.20000
AFIX 0
C14A 1 0.545722 0.498625 0.341390 11.00000 0.08831 0.06922 =
0.08759 0.00837 0.01532 -0.00437
AFIX 43
H14A 2 0.552911 0.481861 0.322883 11.00000 -1.20000
AFIX 0
N5A 3 0.567528 0.622084 0.264515 11.00000 0.08791 0.07995 =
0.09632 0.02671 0.01190 -0.00204
AFIX 43
H5A 2 0.563433 0.618297 0.302716 11.00000 -1.20000
AFIX 0
N6A 3 0.571002 0.660167 0.363676 11.00000 0.08704 0.06133 =
0.13008 0.00547 0.00849 -0.00857
N7A 3 0.590133 0.645228 0.503014 11.00000 0.08310 0.05631 =
0.15410 -0.01129 0.01257 -0.00617
AFIX 43
H7AA 2 0.600965 0.633558 0.476666 11.00000 -1.20000
AFIX 0
N9A 3 0.615035 0.566836 0.629515 11.00000 0.11519 0.06105 =
0.09535 -0.01297 0.01322 0.01104
AFIX 43
H9A 2 0.625718 0.560221 0.595786 11.00000 -1.20000
AFIX 116
N11A 3 0.656370 0.489025 0.519780 11.00000 0.07528 0.07015 =
0.09318 0.00137 -0.00643 0.00488
C7B 1 0.666339 0.463714 0.496034 11.00000 0.05936 0.09143 =
0.07764 0.00204 0.00875 0.00415
C6B 1 0.664439 0.440752 0.532067 11.00000 0.08350 0.05892 =
0.08857 0.01106 0.00644 0.00753
AFIX 43
H6B 2 0.671253 0.423453 0.515837 11.00000 -1.20000
AFIX 115
C5B 1 0.652571 0.443101 0.591846 11.00000 0.09014 0.08799 =
0.06651 0.01174 0.00875 -0.00940
AFIX 43
H5B 2 0.651273 0.427408 0.616473 11.00000 -1.20000
AFIX 115
C4B 1 0.642601 0.468412 0.615592 11.00000 0.10474 0.09575 =
0.03298 0.00318 0.00629 0.01387
C8B 1 0.644501 0.491374 0.579560 11.00000 0.08478 0.08102 =
0.05246 0.00875 0.01118 0.00997
N10A 3 0.634532 0.516686 0.603304 11.00000 0.07746 0.06630 =
0.12221 0.01103 -0.00013 0.00556
C1B 1 0.622663 0.519035 0.663083 11.00000 0.07742 0.12513 =
0.07815 -0.03112 0.00224 0.00457
C2B 1 0.620763 0.496074 0.699116 11.00000 0.08702 0.14944 =
0.06693 0.05371 -0.00121 -0.01329
AFIX 43
H2B 2 0.612651 0.497680 0.739973 11.00000 -1.20000
AFIX 115
C3B 1 0.630732 0.470763 0.675372 11.00000 0.09833 0.05475 =
0.18340 0.04451 -0.02526 -0.00417
AFIX 0
N12A 3 0.679651 0.465347 0.429947 11.00000 0.08816 0.05638 =
0.09589 -0.00035 0.00941 0.00312
AFIX 43
H12B 2 0.679096 0.482050 0.416146 11.00000 -1.20000
AFIX 0
N13A 3 0.707282 0.484282 0.322068 11.00000 0.08738 0.06557 =
0.07291 0.00578 0.00721 -0.00301
N14A 3 0.719874 0.522996 0.264385 11.00000 0.07621 0.08960 =
0.07015 -0.00461 0.00733 -0.00322
N15A 3 0.729469 0.563982 0.217234 11.00000 0.09107 0.06931 =
0.07642 0.00626 0.01313 0.00416
AFIX 43
H15A 2 0.719743 0.570210 0.251737 11.00000 -1.20000
AFIX 0
N16A 3 0.729533 0.614677 0.261569 11.00000 0.08730 0.07567 =
0.09396 -0.00130 0.01282 -0.00325
N17A 3 0.726361 0.638703 0.288397 11.00000 0.08691 0.06715 =
0.10264 0.00415 0.01135 -0.00178
N18A 3 0.724619 0.686369 0.349947 11.00000 0.10376 0.06098 =
0.07814 -0.00443 0.01017 -0.01184
N19A 3 0.729371 0.682761 0.482226 11.00000 0.10334 0.07646 =
0.09056 0.00372 0.00606 -0.01421
N20A 3 0.731205 0.678485 0.547854 11.00000 0.10547 0.08340 =
0.10585 0.00069 0.01756 -0.01486
N21A 3 0.746320 0.666006 0.675007 11.00000 0.14329 0.09470 =
0.10772 -0.00668 0.04535 -0.00672
AFIX 43
H21A 2 0.763745 0.656694 0.648361 11.00000 -1.20000
AFIX 116
N23A 3 0.754467 0.578113 0.758466 11.00000 0.11078 0.08862 =
0.11920 -0.03165 -0.00481 -0.01001
C36B 1 0.746064 0.559123 0.802766 11.00000 0.12611 0.12666 =
0.09272 0.03139 -0.00637 -0.03566
C35B 1 0.726834 0.567343 0.856783 11.00000 0.12406 0.16422 =
0.07764 0.00032 0.01863 -0.02700
AFIX 43
H35B 2 0.721091 0.554364 0.887060 11.00000 -1.20000
AFIX 115
C34B 1 0.716006 0.594554 0.866500 11.00000 0.12399 0.15897 =
0.08042 -0.04257 0.01407 0.00565
C33B 1 0.724408 0.613545 0.822200 11.00000 0.12147 0.10383 =
0.07455 0.01352 0.00434 -0.03201
C37B 1 0.743639 0.605325 0.768183 11.00000 0.12935 0.13667 =
0.06356 0.02357 0.01137 -0.03293
N22A 3 0.752042 0.624315 0.723882 11.00000 0.10847 0.12337 =
0.10052 -0.01020 0.01079 -0.01717
C30B 1 0.741214 0.651526 0.733598 11.00000 0.13040 0.07584 =
0.12840 0.00384 0.01658 -0.00943
C31B 1 0.721983 0.659747 0.787614 11.00000 0.14425 0.10064 =
0.10743 -0.04375 0.04017 -0.01559
AFIX 43
H31B 2 0.714583 0.678345 0.794254 11.00000 -1.20000
AFIX 115
C32B 1 0.713580 0.640757 0.831915 11.00000 0.13060 0.11194 =
0.09565 0.00258 0.02580 -0.02213
AFIX 43
H32B 2 0.700437 0.646376 0.868832 11.00000 -1.20000
AFIX 0
N24A 3 0.781371 0.529319 0.726344 11.00000 0.12035 0.09658 =
0.10060 0.00088 -0.00494 -0.01110
AFIX 43
H24B 2 0.784535 0.544662 0.706969 11.00000 -1.20000
AFIX 116
N26A 3 0.828106 0.495693 0.534458 11.00000 0.07809 0.05876 =
0.18690 -0.00536 -0.00430 -0.00877
C44B 1 0.836104 0.474733 0.494600 11.00000 0.09590 0.09702 =
0.13447 -0.01923 0.00505 0.01206
C43B 1 0.832298 0.448094 0.513437 11.00000 0.07261 0.05958 =
0.22948 -0.04864 -0.01425 0.00356
AFIX 43
H43B 2 0.837764 0.433768 0.486195 11.00000 -1.20000
AFIX 115
C42B 1 0.820493 0.442414 0.572133 11.00000 0.07891 0.09797 =
0.18029 0.01001 0.00351 -0.00919
C41B 1 0.812494 0.463374 0.611992 11.00000 0.10191 0.14546 =
0.09520 -0.00692 -0.01219 0.02499
C45B 1 0.816300 0.490014 0.593156 11.00000 0.09197 0.04374 =
0.15716 0.03433 -0.01883 -0.00159
N25A 3 0.808302 0.510975 0.633012 11.00000 0.10381 0.05670 =
0.13684 0.00418 -0.01767 -0.00221
C38B 1 0.796497 0.505296 0.691709 11.00000 0.10314 0.09703 =
0.12384 0.01121 -0.01655 -0.01905
C39B 1 0.792690 0.478657 0.710547 11.00000 0.10651 0.10800 =
0.14436 0.05026 -0.01866 -0.02486
AFIX 43
H39B 2 0.784622 0.474776 0.750663 11.00000 -1.20000
AFIX 115
C40B 1 0.800689 0.457696 0.670689 11.00000 0.07910 0.06066 =
0.27377 -0.01587 -0.04401 -0.00421
AFIX 43
H40B 2 0.798087 0.439490 0.683565 11.00000 -1.20000
AFIX 0
N27A 3 0.857153 0.510677 0.418275 11.00000 0.09111 0.08078 =
0.14859 -0.02571 -0.00523 0.00761
AFIX 43
H27B 2 0.855017 0.521397 0.449796 11.00000 -1.20000
AFIX 0
N28A 3 0.868017 0.551552 0.372623 11.00000 0.08327 0.09218 =
0.09203 -0.02384 -0.00402 0.00161
N29A 3 0.876294 0.595110 0.338531 11.00000 0.09105 0.11345 =
0.10563 -0.00530 0.00714 -0.01696
AFIX 43
H29A 2 0.870453 0.599618 0.375781 11.00000 -1.20000
AFIX 0
N31A 3 0.888410 0.647567 0.527260 11.00000 0.11689 0.06919 =
0.14132 -0.01632 0.02603 -0.00089
AFIX 43
H31A 2 0.891520 0.632265 0.507708 11.00000 -1.20000
AFIX 0
N33A 3 0.988587 0.569678 0.503932 11.00000 0.08217 0.11051 =
0.15057 -0.04069 -0.01508 0.01027
AFIX 43
H33B 2 0.984597 0.587348 0.505174 11.00000 -1.20000
AFIX 0
N35A 3 1.044008 0.661301 0.461430 11.00000 0.10071 0.13161 =
0.24672 0.01584 -0.00631 0.03139
O1A 4 0.398026 0.628808 0.301523 11.00000 0.16147 0.13013 =
0.13265 0.03951 0.03446 0.02069
O2A 4 0.428665 0.667429 0.277816 11.00000 0.10253 0.15453 =
0.19668 0.05858 0.00536 0.01030
O3A 4 0.488786 0.560265 0.532878 11.00000 0.10883 0.06733 =
0.09374 0.01195 0.01670 -0.00768
O4A 4 0.586234 0.602396 0.171007 11.00000 0.12635 0.08601 =
0.10283 0.01785 0.03333 -0.00406
O5A 4 0.560630 0.688191 0.521882 11.00000 0.15944 0.10223 =
0.15651 -0.02093 0.04450 0.00645
O6A 4 0.599331 0.553548 0.732298 11.00000 0.14312 0.09132 =
0.09868 -0.00758 0.01572 0.00533
O7A 4 0.692636 0.421384 0.399841 11.00000 0.08998 0.07367 =
0.09848 0.00039 0.00627 -0.00334
O8A 4 0.754279 0.578701 0.119926 11.00000 0.12339 0.08288 =
0.09611 0.00198 0.02451 -0.00981
O9A 4 0.710403 0.707633 0.697217 11.00000 0.19166 0.09832 =
0.11499 -0.02602 0.04348 -0.01675
O10A 4 0.758161 0.512660 0.822015 11.00000 0.19034 0.10585 =
0.09760 0.01895 0.00133 -0.01599
O11A 4 0.853319 0.465832 0.382166 11.00000 0.10321 0.10415 =
0.18833 -0.08054 0.00091 0.00104
O12A 4 0.887575 0.614260 0.238890 11.00000 0.11075 0.18747 =
0.12914 0.02752 0.01024 -0.02022
O13A 4 0.879600 0.661245 0.634943 11.00000 0.13770 0.12345 =
0.15854 -0.03716 0.03241 -0.00450
O14A 4 1.017593 0.535721 0.441096 11.00000 0.10197 0.14830 =
0.28632 -0.09174 0.00603 0.00255
O15A 4 1.067259 0.647546 0.509284 11.00000 0.16372 0.14035 =
0.23121 -0.02861 0.03568 0.01120
O16A 4 1.025171 0.682325 0.468918 11.00000 0.12739 0.16974 =
0.27978 0.06152 0.01472 0.01057
C9B 1 0.708865 0.457332 0.327700 11.00000 0.09331 0.06774 =
0.07624 0.00927 0.00800 -0.01022
C10B 1 0.721760 0.439665 0.277234 11.00000 0.09179 0.07065 =
0.07317 -0.01113 0.01281 -0.00305
AFIX 43
H10B 2 0.721379 0.420589 0.281650 11.00000 -1.20000
AFIX 0
C11B 1 0.734965 0.451748 0.221052 11.00000 0.08927 0.07344 =
0.07934 -0.02993 0.00742 0.00112
C12B 1 0.736230 0.480112 0.214083 11.00000 0.07702 0.08254 =
0.06662 -0.01992 0.01001 0.00132
C13B 1 0.749114 0.494544 0.159523 11.00000 0.08669 0.09058 =
0.10104 -0.00263 0.01972 0.00159
AFIX 43
H13B 2 0.758480 0.484757 0.125201 11.00000 -1.20000
AFIX 0
C14B 1 0.747599 0.521918 0.158284 11.00000 0.10600 0.06432 =
0.07922 -0.01217 0.02887 -0.00541
AFIX 43
H14B 2 0.756102 0.531747 0.123663 11.00000 -1.20000
AFIX 0
C15B 1 0.732484 0.535535 0.211915 11.00000 0.06814 0.07533 =
0.08518 0.01021 0.00495 -0.00111
C16B 1 0.720866 0.495175 0.267318 11.00000 0.06809 0.06926 =
0.09567 -0.00973 -0.00136 -0.00210
C17B 1 0.734661 0.611613 0.197987 11.00000 0.08227 0.06912 =
0.09986 -0.00343 0.00101 -0.01024
C18B 1 0.736630 0.633664 0.156402 11.00000 0.11761 0.07555 =
0.07825 0.00785 0.01079 -0.00947
AFIX 43
H18B 2 0.741386 0.631505 0.114539 11.00000 -1.20000
AFIX 0
C19B 1 0.730705 0.659208 0.184384 11.00000 0.12062 0.06705 =
0.10225 0.01791 0.00979 -0.01095
AFIX 43
H19B 2 0.728476 0.675189 0.160012 11.00000 -1.20000
AFIX 0
C20B 1 0.728018 0.661028 0.250550 11.00000 0.10083 0.06233 =
0.08567 0.00659 0.01663 -0.00583
C21B 1 0.723686 0.686935 0.285584 11.00000 0.09878 0.06620 =
0.10275 0.00946 0.01183 -0.00021
C22B 1 0.721759 0.711648 0.249657 11.00000 0.10647 0.07581 =
0.10061 0.00419 0.00263 -0.00018
AFIX 43
H22B 2 0.722203 0.711722 0.206384 11.00000 -1.20000
AFIX 0
C23B 1 0.719176 0.735546 0.284003 11.00000 0.12737 0.06901 =
0.12034 0.00865 0.01333 -0.00508
AFIX 43
H23B 2 0.719831 0.752510 0.263918 11.00000 -1.20000
AFIX 0
C24B 1 0.715436 0.734764 0.351209 11.00000 0.12710 0.07201 =
0.12088 -0.01011 0.02066 -0.00636
AFIX 43
H24C 2 0.708872 0.751114 0.371688 11.00000 -1.20000
AFIX 0
C25B 1 0.721615 0.709514 0.386144 11.00000 0.08338 0.08446 =
0.11084 0.02538 0.01721 -0.01046
C26B 1 0.723188 0.707516 0.454819 11.00000 0.10308 0.06194 =
0.08652 0.01201 -0.00472 -0.00742
C27B 1 0.714710 0.729338 0.498256 11.00000 0.14305 0.06890 =
0.12494 0.00256 0.02226 0.00497
AFIX 43
H27C 2 0.708895 0.747205 0.482145 11.00000 -1.20000
AFIX 0
C28B 1 0.714648 0.725391 0.563522 11.00000 0.13425 0.08303 =
0.11665 -0.01609 0.00990 -0.01476
AFIX 43
H28B 2 0.707724 0.740211 0.588851 11.00000 -1.20000
AFIX 0
C29B 1 0.725347 0.698382 0.589889 11.00000 0.09969 0.07907 =
0.11161 -0.01939 0.01325 -0.01725
C46B 1 0.868719 0.525264 0.364034 11.00000 0.07076 0.12175 =
0.12701 -0.03010 -0.01403 0.00584
C47B 1 0.879881 0.513372 0.306276 11.00000 0.08068 0.12091 =
0.12636 -0.03758 -0.00851 0.00919
AFIX 43
H47B 2 0.882293 0.494275 0.303427 11.00000 -1.20000
AFIX 0
C48B 1 0.887242 0.529092 0.254449 11.00000 0.07158 0.24451 =
0.11614 -0.08639 0.00431 -0.01049
AFIX 43
H48B 2 0.891145 0.520724 0.216418 11.00000 -1.20000
AFIX 0
C49B 1 0.888702 0.557816 0.260366 11.00000 0.10993 0.15874 =
0.11206 -0.04118 0.01483 -0.00967
AFIX 43
H49B 2 0.895588 0.569887 0.228717 11.00000 -1.20000
AFIX 0
C50B 1 0.877778 0.566625 0.324063 11.00000 0.07096 0.14075 =
0.10403 -0.02438 -0.01206 -0.00618
O5W 4 0.667408 0.549873 0.487660 11.00000 0.14117 0.10595 =
0.12690 0.00792 0.02975 0.00749
O4W 4 0.698189 0.558940 0.366345 11.00000 0.13037 0.09296 =
0.11284 -0.01162 0.02443 -0.00256
O6W 4 0.784847 0.560544 0.560425 11.00000 0.16064 0.08506 =
0.12542 0.01080 -0.00312 -0.00813
S1C 8 0.725341 0.807323 0.510345 11.00000 0.30383 0.07338 =
0.10533 -0.00666 0.03451 0.02476
O1C 4 0.725022 0.791722 0.567472 11.00000 0.37146 0.06647 =
0.12701 0.00292 0.07762 0.01992
O2C 4 0.706114 0.793812 0.450211 11.00000 0.39866 0.10312 =
0.13229 0.00837 0.02819 0.03208
O3C 4 0.712079 0.834338 0.510576 11.00000 0.52154 0.10465 =
0.14267 -0.00297 0.07961 0.07737
F1C 5 0.830538 0.821592 0.574459 11.00000 0.33299
F2C 5 0.826471 0.784754 0.505566 11.00000 0.31555
F3C 5 0.813239 0.824663 0.452560 11.00000 0.32390
C1C 1 0.814591 0.812093 0.521896 11.00000 0.28931
RESI IBU 1
O1 4 0.411188 0.646022 0.608471 11.00000 0.14407
C1 1 0.413808 0.634079 0.667278 11.00000 0.15793
C2 1 0.401489 0.642023 0.729940 11.00000 0.16867
C3 1 0.327389 0.649265 0.712838 11.00000 0.20145
C4 1 0.416149 0.626828 0.791367 11.00000 0.18912
RESI IBU 2
O1 4 0.569572 0.501944 0.211086 11.00000 0.09098
C1 1 0.572372 0.501258 0.147489 11.00000 0.09287
C2 1 0.564750 0.473692 0.117978 11.00000 0.12294
C3 1 0.503054 0.460688 0.132707 11.00000 0.16895
C4 1 0.571605 0.470524 0.051156 11.00000 0.14417
RESI IBU 3
O1 4 0.552161 0.741869 0.314270 11.00000 0.13462
C1 1 0.544526 0.760491 0.360663 11.00000 0.14332
C2 1 0.534740 0.788407 0.333154 11.00000 0.18203
C3 1 0.587936 0.796322 0.298486 11.00000 0.17377
C4 1 0.526281 0.809493 0.380547 11.00000 0.27172
RESI IBU 4
O1 4 0.627222 0.452372 0.720149 11.00000 0.09800
C1 1 0.616613 0.452266 0.781444 11.00000 0.10562
C2 1 0.614880 0.427333 0.820181 11.00000 0.11290
C3 1 0.598736 0.428093 0.884089 11.00000 0.13561
C4 1 0.683914 0.414448 0.831419 11.00000 0.14218
RESI IBU 5
O1 4 0.747819 0.437538 0.168318 11.00000 0.10158
C1 1 0.748433 0.409122 0.168455 11.00000 0.10733
C2 1 0.757012 0.397151 0.107699 11.00000 0.13677
C3 1 0.707064 0.405743 0.048642 11.00000 0.16160
C4 1 0.759659 0.366746 0.112724 11.00000 0.19149
RESI IBU 6
O1 4 0.688716 0.599162 0.916226 11.00000 0.13145
C1 1 0.663224 0.580096 0.952473 11.00000 0.14271
C2 1 0.622673 0.590347 0.996975 11.00000 0.14811
C3 1 0.570910 0.609252 0.958737 11.00000 0.15410
C4 1 0.597931 0.568580 1.034460 11.00000 0.13318
RESI IBU 7
O1 4 0.813563 0.415368 0.588904 11.00000 0.09658 0.07449 =
0.21189 -0.00314 -0.01757 0.00854
C1 1 0.806894 0.394468 0.544383 11.00000 0.14357
C2 1 0.789871 0.367996 0.570562 11.00000 0.14903
C3 1 0.733058 0.373510 0.602697 11.00000 0.14713
C4 1 0.777573 0.347045 0.519084 11.00000 0.17276
RESI IBU 8
O1 4 0.893482 0.714295 0.280832 11.00000 0.17143
C1 1 0.899992 0.713842 0.218262 11.00000 0.21181
C2 1 0.911706 0.738081 0.180856 11.00000 0.24154
C3 1 0.854682 0.757057 0.184662 11.00000 0.21731
C4 1 0.966733 0.754026 0.223936 11.00000 0.39118
RESI IBU 9
O1 4 0.917859 0.573373 0.759254 11.00000 0.17607
C1 1 0.914807 0.589151 0.811950 11.00000 0.28897
C2 1 0.941000 0.583386 0.880635 11.00000 0.28897
C4 1 0.905224 0.587901 0.933005 11.00000 0.28897
C3 1 0.918124 0.557387 0.905205 11.00000 0.28897
RESI IBU 10
O1 4 1.051225 0.584859 0.240495 11.00000 0.21367
C1 1 1.046354 0.559116 0.212636 11.00000 0.22573
C2 1 1.049900 0.559210 0.144848 11.00000 0.31986
C3 1 1.049578 0.533424 0.108014 11.00000 0.34620
C4 1 1.115733 0.566765 0.128572 11.00000 0.34462
RESI CL 11
C1R 1 0.503194 0.735682 0.560178 11.00000 0.17586
AFIX 13
H1 2 0.499922 0.719787 0.531486 11.00000 -1.20000
AFIX 0
CL1 6 0.502209 0.725837 0.636687 11.00000 0.53740 0.14847 =
0.19711 -0.06041 0.04531 -0.04347
CL3 6 0.444317 0.760672 0.528662 11.00000 0.28217 0.15429 =
0.37170 -0.07886 0.02010 0.04387
CL2 6 0.571508 0.756490 0.555894 11.00000 0.25624 0.18586 =
0.36394 -0.16101 0.12162 -0.04248
RESI CL 12
C1R 1 0.786197 0.492927 0.957761 11.00000 0.18973
AFIX 13
H2 2 0.794298 0.493251 0.914437 11.00000 -1.20000
AFIX 0
CL3 6 0.800745 0.462224 0.998143 11.00000 0.57223 0.21334 =
0.26370 0.05259 0.19993 0.11547
CL1 6 0.703170 0.498595 0.964272 11.00000 0.30164 0.20720 =
0.19495 -0.02660 0.11404 -0.07700
CL2 6 0.822052 0.519189 1.007924 11.00000 0.21280 0.26411 =
0.16642 0.00651 0.06444 -0.01935
RESI CL 14
C1R 1 0.876015 0.604784 1.079331 11.00000 0.19710
AFIX 13
H3 2 0.851562 0.607910 1.113417 11.00000 -1.20000
AFIX 0
CL1 6 0.942937 0.627836 1.090377 11.00000 0.42847
CL2 6 0.820774 0.613255 1.008132 11.00000 0.31740
CL3 6 0.898647 0.570641 1.081657 11.00000 0.35114
HKLF 4
REM caps_K_a.res in P2(1)/c
REM R1 = 0.2008 for 15657 Fo > 4sig(Fo) and 0.2266 for all 22365 data
REM 1764 parameters refined using 448 restraints
END
WGHT 0.2000 0.0000
REM Highest difference peak 1.161, deepest hole -0.731, 1-sigma level 0.121
Q1 1 0.4095 0.6470 0.6307 11.00000 0.05 1.16
Q2 1 0.6086 0.4586 0.7999 11.00000 0.05 0.97
Q3 1 0.9167 0.5717 0.7842 11.00000 0.05 0.94
Q4 1 0.6378 0.5198 0.5895 11.00000 0.05 0.93
Q5 1 0.6223 0.4439 0.7207 11.00000 0.05 0.91
Q6 1 0.4255 0.6241 0.6811 11.00000 0.05 0.86
Q7 1 0.6183 0.8344 0.4449 11.00000 0.05 0.84
Q8 1 0.6625 0.4907 0.5076 11.00000 0.05 0.82
Q9 1 0.7522 0.6230 0.7076 11.00000 0.05 0.79
Q10 1 0.8569 0.4906 1.0333 11.00000 0.05 0.77
Q11 1 0.9102 0.5940 0.8221 11.00000 0.05 0.77
Q12 1 0.4595 0.6194 0.4279 11.00000 0.05 0.76
Q13 1 0.8044 0.4019 0.0999 11.00000 0.05 0.76
Q14 1 1.0607 0.5907 0.2110 11.00000 0.05 0.75
Q15 1 0.5813 0.7342 0.6274 11.00000 0.05 0.75
Q16 1 0.9327 0.6023 0.5637 11.00000 0.05 0.75
Q17 1 0.8538 0.4834 0.4158 11.00000 0.05 0.74
Q18 1 0.5764 0.4575 0.1404 11.00000 0.05 0.72
Q19 1 0.6787 0.6053 0.9281 11.00000 0.05 0.72
Q20 1 0.7610 0.5779 0.7448 11.00000 0.05 0.70
;
_shelx_res_checksum 79367
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5 2 18 1.58 0.00
6 2 18 -0.05 0.00
7 2 18 0.58 0.00
3 3 18 -3.39 0.00
4 3 18 -1.29 0.00
5 3 18 1.97 0.00
6 3 18 2.76 0.00
7 3 18 4.23 0.00
4 4 18 -5.33 0.00
5 4 18 -1.81 0.00
6 4 18 -5.47 0.00
7 4 18 -1.08 0.00
-15 5 18 0.87 0.00
-15 6 18 3.06 0.00
-15 7 18 -0.24 0.00
-15 8 18 -2.65 0.00
7 8 18 0.48 0.00
7 9 18 -0.83 0.00
7 10 18 1.23 0.00
-14 13 18 -1.16 0.00
-14 14 18 -1.79 0.00
6 14 18 -2.59 0.00
6 15 18 -1.62 0.00
-13 17 18 -0.67 0.00
5 18 18 -1.75 0.00
-12 20 18 1.41 0.00
4 21 18 0.09 0.00
-11 22 18 -1.24 0.00
3 23 18 -2.56 0.00
-10 24 18 1.03 0.00
2 25 18 1.54 0.00
-9 26 18 -2.65 0.00
1 26 18 -0.14 0.00
-8 27 18 -2.71 0.00
0 27 18 0.62 0.00
-6 28 18 -1.82 0.00
-2 28 18 -0.10 0.00
-1 28 18 -0.38 0.00
-4 29 18 0.50 0.00
-3 29 18 -2.87 0.00
-14 1 19 1.48 0.00
2 1 19 0.85 0.00
3 1 19 1.22 0.00
4 1 19 0.65 0.00
5 1 19 1.79 0.00
6 1 19 -1.66 0.00
-14 2 19 0.48 0.00
2 2 19 -4.96 0.00
3 2 19 -0.37 0.00
4 2 19 1.19 0.00
5 2 19 3.31 0.00
6 2 19 4.04 0.00
-14 3 19 -4.56 0.00
2 3 19 -1.52 0.00
3 3 19 -1.97 0.00
4 3 19 -3.10 0.00
5 3 19 -5.08 0.00
6 3 19 0.60 0.00
-14 4 19 -0.94 0.00
3 4 19 3.38 0.00
4 4 19 0.79 0.00
5 4 19 -1.90 0.00
6 4 19 -3.71 0.00
-14 5 19 1.36 0.00
4 5 19 2.14 0.00
5 5 19 2.82 0.00
-14 6 19 1.72 0.00
5 6 19 0.73 0.00
5 10 19 0.38 0.00
-13 11 19 0.68 0.00
5 11 19 1.22 0.00
-13 12 19 -0.69 0.00
-12 15 19 -4.55 0.00
4 15 19 -0.12 0.00
-12 16 19 -0.67 0.00
-11 18 19 -2.53 0.00
3 18 19 -1.37 0.00
-10 20 19 -1.18 0.00
2 20 19 0.20 0.00
-9 22 19 -1.24 0.00
1 22 19 -2.01 0.00
-8 23 19 -0.57 0.00
0 23 19 0.68 0.00
-7 24 19 -0.38 0.00
-1 24 19 2.48 0.00
-6 25 19 0.71 0.00
-5 25 19 -0.91 0.00
-4 25 19 -2.64 0.00
-3 25 19 -3.40 0.00
-2 25 19 -1.36 0.00
1 0 20 11.72 0.00
2 0 20 3.83 0.00
3 0 20 1.62 0.00
4 0 20 1.99 0.00
1 1 20 0.53 0.00
2 1 20 6.10 0.00
3 1 20 -0.92 0.00
4 1 20 0.20 0.00
2 2 20 0.17 0.00
3 2 20 0.36 0.00
4 2 20 -0.97 0.00
2 3 20 -2.21 0.00
3 3 20 1.13 0.00
4 3 20 0.03 0.00
2 4 20 -1.27 0.00
3 4 20 -0.91 0.00
4 4 20 0.63 0.00
3 5 20 -0.92 0.00
4 5 20 0.70 0.00
-12 6 20 -0.75 0.00
3 6 20 0.63 0.00
-12 7 20 1.49 0.00
-12 8 20 -0.26 0.00
-12 9 20 -1.61 0.00
3 9 20 -0.21 0.00
3 10 20 0.69 0.00
3 11 20 0.84 0.00
-11 12 20 1.39 0.00
-11 13 20 2.37 0.00
2 13 20 5.06 0.00
2 14 20 4.72 0.00
-10 15 20 0.30 0.00
1 16 20 -0.29 0.00
-9 17 20 -0.30 0.00
-8 18 20 -0.82 0.00
0 18 20 0.85 0.00
-8 19 20 1.83 0.00
-1 19 20 -2.29 0.00
-7 20 20 3.59 0.00
-6 20 20 0.67 0.00
-3 20 20 -0.41 0.00
-2 20 20 1.45 0.00
-5 21 20 -1.53 0.00
-4 21 20 -0.43 0.00
-3 21 20 0.28 0.00
1 1 21 -3.30 0.00
1 2 21 3.49 0.00
-10 3 21 0.83 0.00
1 3 21 3.90 0.00
-10 4 21 -1.00 0.00
1 4 21 -2.81 0.00
-10 5 21 -0.69 0.00
1 5 21 -3.26 0.00
-10 6 21 0.33 0.00
1 6 21 -0.33 0.00
-10 7 21 0.66 0.00
1 7 21 -0.78 0.00
-9 9 21 -0.49 0.00
0 9 21 -0.44 0.00
-9 10 21 1.76 0.00
0 10 21 2.53 0.00
-8 12 21 -0.41 0.00
-1 12 21 -3.19 0.00
-8 13 21 0.00 0.00
-7 13 21 -0.11 0.00
-2 13 21 2.48 0.00
-1 13 21 -1.55 0.00
-7 14 21 -0.96 0.00
-6 14 21 -0.22 0.00
-3 14 21 0.96 0.00
-2 14 21 0.89 0.00
-6 15 21 2.65 0.00
-5 15 21 1.19 0.00
-4 15 21 0.59 0.00
-3 15 21 1.54 0.00
-6 0 22 -0.77 0.00
-5 0 22 -5.14 0.00
-4 0 22 -0.69 0.00
-3 0 22 -2.83 0.00
-6 1 22 3.54 0.00
-5 1 22 1.55 0.00
-4 1 22 0.58 0.00
-3 1 22 2.08 0.00
-6 2 22 2.18 0.00
-5 2 22 3.25 0.00
-4 2 22 1.75 0.00
-3 2 22 -0.45 0.00
-6 3 22 -1.47 0.00
-5 3 22 -0.72 0.00
-4 3 22 -0.02 0.00
-3 3 22 -0.11 0.00
-6 4 22 -0.67 0.00
-5 4 22 0.22 0.00
-4 4 22 -0.78 0.00
-5 5 22 0.99 0.00
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 300517)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.009 0.466 5970 1576 ' '
2 0.375 0.020 0.657 7 1 ' '
3 0.375 0.480 0.157 7 1 ' '
4 0.500 0.589 0.763 52 3 ' '
5 0.500 0.911 0.263 52 3 ' '
6 0.500 0.089 0.737 52 3 ' '
7 0.500 0.411 0.237 52 3 ' '
8 0.625 0.520 0.843 7 1 ' '
9 0.625 0.980 0.343 7 1 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
6 0 0 13.516
7 0 0 15.823
1 1 0 2.404
6 1 0 13.546
7 1 0 15.849
7 3 0 16.059
6 4 0 13.996
6 7 0 14.943
1 9 0 8.360
0 1 1 2.257
5 1 1 11.930
-7 2 1 15.573
0 2 1 2.735
6 3 1 14.419
-1 4 1 4.462
5 6 1 13.079
5 8 1 13.934
3 9 1 11.019
0 11 1 10.077
6 0 2 15.076
0 2 2 4.517
5 4 2 13.378
3 7 2 10.729
-3 4 3 8.810
3 4 3 10.806
-4 5 3 10.674
-2 5 3 8.130
-1 3 4 8.536
-1 11 4 12.810
0 0 6 12.534
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details
)
TITL caps_K_a P 21/c R = 0.29
CELL 20.3390 49.5320 21.9040 90.00 103.33 90.00
SPGR P21/c
# Solvent Accessible Volume = 6199
# Electrons Found in S.A.V. = 1590
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.119 0.911 0.139 ! 5.15 eA-3
C102 0.932 0.371 0.273 ! 3.99 eA-3
C103 0.172 0.860 0.162 ! 3.97 eA-3
C104 0.558 0.344 0.985 ! 2.74 eA-3
C105 0.606 0.344 0.883 ! 2.54 eA-3
C106 0.851 0.793 0.334 ! 2.16 eA-3
C107 0.105 0.348 0.138 ! 1.97 eA-3
C108 0.960 0.304 0.350 ! 1.90 eA-3
C109 0.904 0.676 0.788 ! 1.81 eA-3
C110 0.389 0.773 0.710 ! 1.77 eA-3
C111 0.953 0.328 0.344 ! 1.68 eA-3
C112 0.899 0.122 0.845 ! 1.67 eA-3
C113 0.903 0.426 0.281 ! 1.64 eA-3
C114 0.660 0.187 0.492 ! 1.50 eA-3
C115 0.218 0.699 0.298 ! 1.45 eA-3
C116 0.988 0.820 0.313 ! 1.40 eA-3
C117 0.352 0.762 0.325 ! 1.39 eA-3
C118 0.631 0.251 0.221 ! 1.36 eA-3
C119 0.795 0.148 0.421 ! 1.34 eA-3
C120 0.150 0.789 0.087 ! 1.30 eA-3
C121 0.231 0.683 0.244 ! 1.26 eA-3
C122 0.217 0.711 0.344 ! 1.24 eA-3
C123 0.754 0.164 0.274 ! 1.23 eA-3
Q124 0.947 0.485 0.813 ! 1.20 eA-3
Q125 0.423 0.266 0.376 ! 1.15 eA-3
C126 0.830 0.115 0.859 ! 1.15 eA-3
C127 0.046 0.751 0.401 ! 1.15 eA-3
C128 0.931 0.480 0.146 ! 1.12 eA-3
C129 0.800 0.141 0.291 ! 1.12 eA-3
Q130 0.239 0.872 0.118 ! 1.11 eA-3
C131 0.293 0.778 0.110 ! 1.09 eA-3
C132 0.091 0.535 0.820 ! 1.07 eA-3
Q133 0.945 0.012 0.352 ! 1.07 eA-3
Q134 0.915 0.797 0.464 ! 1.04 eA-3
C135 0.685 0.300 0.102 ! 1.02 eA-3
C136 0.946 0.254 0.048 ! 0.98 eA-3
Q137 0.136 0.509 0.962 ! 0.97 eA-3
Q138 0.382 0.335 0.053 ! 0.95 eA-3
C139 0.036 0.762 0.516 ! 0.95 eA-3
C140 0.451 0.926 0.227 ! 0.95 eA-3
C141 0.050 0.293 0.091 ! 0.94 eA-3
C142 0.250 0.739 0.509 ! 0.92 eA-3
C143 0.707 0.285 0.141 ! 0.91 eA-3
C144 0.853 0.199 0.328 ! 0.91 eA-3
Q145 0.141 0.891 0.648 ! 0.90 eA-3
Q146 0.367 0.336 0.945 ! 0.90 eA-3
C147 0.952 0.250 0.430 ! 0.90 eA-3
C148 0.876 0.165 0.498 ! 0.89 eA-3
C149 0.123 0.743 0.311 ! 0.89 eA-3
Q150 0.425 0.957 0.359 ! 0.89 eA-3
C151 0.233 0.734 0.481 ! 0.89 eA-3
C152 0.953 0.250 0.468 ! 0.88 eA-3
C153 0.887 0.160 0.519 ! 0.88 eA-3
C154 0.156 0.777 0.016 ! 0.88 eA-3
Q155 0.209 0.868 0.885 ! 0.87 eA-3
Q156 0.404 0.538 0.202 ! 0.85 eA-3
Q157 0.808 0.402 0.100 ! 0.84 eA-3
C158 0.721 0.266 0.109 ! 0.84 eA-3
C159 0.044 0.805 0.272 ! 0.84 eA-3
C160 0.739 0.262 0.064 ! 0.83 eA-3
C161 0.858 0.379 0.906 ! 0.83 eA-3
C162 0.032 0.683 0.094 ! 0.82 eA-3
C163 0.890 0.281 0.846 ! 0.81 eA-3
C164 0.246 0.788 0.385 ! 0.80 eA-3
C165 0.096 0.749 0.483 ! 0.79 eA-3
C166 0.229 0.812 0.110 ! 0.79 eA-3
Q167 0.709 0.597 0.890 ! 0.78 eA-3
C168 0.881 0.246 0.140 ! 0.78 eA-3
Q169 0.194 0.894 0.992 ! 0.78 eA-3
C170 0.109 0.750 0.946 ! 0.78 eA-3
Q171 0.599 0.156 0.914 ! 0.78 eA-3
Q172 0.048 0.957 0.728 ! 0.78 eA-3
Q173 0.631 0.027 0.196 ! 0.77 eA-3
C174 0.854 0.277 0.791 ! 0.76 eA-3
C175 0.104 0.640 0.046 ! 0.76 eA-3
C176 0.389 0.797 0.626 ! 0.76 eA-3
Q177 0.943 0.129 0.440 ! 0.75 eA-3
Q178 0.973 0.946 0.397 ! 0.75 eA-3
Q179 0.242 0.121 0.799 ! 0.75 eA-3
C180 0.278 0.716 0.194 ! 0.75 eA-3
C181 0.069 0.690 0.116 ! 0.75 eA-3
C182 0.883 0.358-0.001 ! 0.75 eA-3
C183 0.043 0.841 0.399 ! 0.74 eA-3
C184 0.137 0.770 0.772 ! 0.74 eA-3
Q185 0.549 0.479 0.023 ! 0.74 eA-3
Q186 0.090 0.203 0.306 ! 0.74 eA-3
C187 0.252 0.793 0.305 ! 0.74 eA-3
C188 0.289 0.703 0.960 ! 0.73 eA-3
Q189 0.392 0.300 0.001 ! 0.73 eA-3
Q190 0.810 0.418 0.631 ! 0.72 eA-3
Q191 0.066 0.594 0.213 ! 0.72 eA-3
C192 0.801 0.167 0.304 ! 0.72 eA-3
C193 0.730 0.297 0.797 ! 0.72 eA-3
Q194 0.984 0.074 0.593 ! 0.71 eA-3
Q195 0.438 0.259 0.715 ! 0.71 eA-3
Q196 0.632 0.917 0.464 ! 0.71 eA-3
Q197 0.220 0.977 0.760 ! 0.71 eA-3
Q198 0.560 0.376 0.314 ! 0.71 eA-3
Q199 0.580 0.992 0.626 ! 0.70 eA-3
)
;
_shelx_fab_checksum 24662
_chemical_properties_physical ', Air-sensitive'
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_ba_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1561026'
_audit_update_record
;
2017-07-08 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2016/4
_shelx_SHELXL_version_number 2016/4
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety
'C161 H151 N35 O26 Ba1, 2(C1 F3 O3 S1), 6(C1 H1 Cl3), 7(H2 O)'
_chemical_formula_sum 'C169 H171 Ba Cl18 F6 N35 O39 S2'
_chemical_formula_weight 4269.96
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 21.6820(6)
_cell_length_b 23.7632(9)
_cell_length_c 26.0862(7)
_cell_angle_alpha 70.405(3)
_cell_angle_beta 78.648(2)
_cell_angle_gamma 75.477(3)
_cell_volume 12163.5(7)
_cell_formula_units_Z 2
_cell_measurement_temperature 100(2)
_cell_measurement_reflns_used 17330
_cell_measurement_theta_min 2.13
_cell_measurement_theta_max 60.68
_exptl_crystal_description plate
_exptl_crystal_colour yellow
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.166
_exptl_crystal_F_000 4380
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.200
_exptl_crystal_size_mid 0.070
_exptl_crystal_size_min 0.020
_exptl_absorpt_coefficient_mu 3.839
_shelx_estimated_absorpt_T_min 0.514
_shelx_estimated_absorpt_T_max 0.927
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.476
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 100(2)
_diffrn_radiation_wavelength 1.54178
_diffrn_radiation_type CuK\a
_diffrn_source 'Rigaku MM007 rotating anode'
_diffrn_measurement_device_type 'partial chi'
_diffrn_measurement_method \w-scans
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number 78956
_diffrn_reflns_av_unetI/netI 0.1036
_diffrn_reflns_av_R_equivalents 0.1577
_diffrn_reflns_limit_h_min -21
_diffrn_reflns_limit_h_max 21
_diffrn_reflns_limit_k_min -23
_diffrn_reflns_limit_k_max 23
_diffrn_reflns_limit_l_min -26
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_theta_min 2.014
_diffrn_reflns_theta_max 50.433
_diffrn_reflns_theta_full 50.433
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total 25179
_reflns_number_gt 13996
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'CrystalClear 2.1 b32, Rigaku 2014'
_computing_cell_refinement 'CrystalClear 2.1 b32, Rigaku 2014'
_computing_data_reduction 'CrystalClear 2.1 b32, Rigaku 2014'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics ?
_computing_publication_material 'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_special_details ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 25179
_refine_ls_number_parameters 1756
_refine_ls_number_restraints 727
_refine_ls_R_factor_all 0.1977
_refine_ls_R_factor_gt 0.1517
_refine_ls_wR_factor_ref 0.4009
_refine_ls_wR_factor_gt 0.3653
_refine_ls_goodness_of_fit_ref 1.747
_refine_ls_restrained_S_all 1.730
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
BA1 Ba 0.32726(4) 0.38272(4) 0.68660(3) 0.0962(4) Uani 1 1 d . . . . .
S1C S 0.4176(5) 0.4703(4) 0.7417(3) 0.246(5) Uani 1 1 d D . . . .
F1C F 0.3594(5) 0.5685(5) 0.7043(4) 0.169(4) Uiso 1 1 d D . . . .
F2C F 0.3118(8) 0.5137(7) 0.7745(6) 0.254(7) Uiso 1 1 d D . . . .
F3C F 0.3875(9) 0.5520(9) 0.7848(7) 0.281(8) Uiso 1 1 d D . . . .
O1A O -0.0142(8) 0.4049(9) 0.6388(7) 0.198(8) Uani 1 1 d . . . . .
O1C O 0.4106(6) 0.4483(6) 0.7002(6) 0.174(5) Uani 1 1 d . . . . .
O1W O 0.2273(5) 0.4062(5) 0.6247(4) 0.125(3) Uani 1 1 d . . . . .
O2A O -0.0640(7) 0.4252(9) 0.7107(8) 0.186(6) Uani 1 1 d . . . . .
O2C O 0.4837(7) 0.4886(7) 0.7267(7) 0.193(6) Uiso 1 1 d D . . . .
O2W O 0.3667(5) 0.3267(5) 0.6023(4) 0.122(3) Uani 1 1 d . . . . .
O3A O 0.1413(7) 0.4988(7) 0.4414(7) 0.155(5) Uani 1 1 d . . . . .
O3C O 0.4372(8) 0.4251(7) 0.7969(7) 0.193(6) Uiso 1 1 d . . . . .
O3W O 0.2890(5) 0.2774(5) 0.6966(6) 0.157(5) Uani 1 1 d . . . . .
O4A O 0.1511(7) 0.2219(7) 0.7437(6) 0.158(5) Uani 1 1 d . . . . .
O4W O 0.3950(5) 0.4525(4) 0.5904(4) 0.113(3) Uani 1 1 d . . . . .
O5A O 0.0567(6) 0.6016(5) 0.6719(5) 0.138(4) Uani 1 1 d . . . . .
O5W O 0.4628(4) 0.3280(4) 0.6679(3) 0.103(3) Uani 1 1 d . . . . .
O6A O 0.2881(7) 0.5716(7) 0.3938(6) 0.147(5) Uani 1 1 d . . . . .
O6W O 0.2304(5) 0.4022(4) 0.7669(3) 0.118(3) Uani 1 1 d . . . . .
O7A O 0.4404(6) 0.1240(5) 0.5232(5) 0.144(4) Uani 1 1 d . . . . .
O7W O 0.2747(5) 0.5038(4) 0.6557(4) 0.111(3) Uani 1 1 d . . . . .
O8A O 0.2220(5) 0.1008(5) 0.8971(4) 0.123(4) Uani 1 1 d . . . . .
O9A O 0.1503(6) 0.7155(6) 0.6682(4) 0.144(4) Uani 1 1 d . . . . .
O10A O 0.4616(5) 0.5775(5) 0.3874(4) 0.120(3) Uani 1 1 d . . . . .
O11A O 0.5422(5) 0.1434(5) 0.5922(4) 0.115(3) Uani 1 1 d . . . . .
O12A O 0.3891(4) 0.2993(5) 0.7741(4) 0.102(3) Uani 1 1 d . . . . .
O13A O 0.2311(7) 0.0626(5) 1.0335(5) 0.142(4) Uani 1 1 d . . . . .
O14A O 0.5941(6) -0.0399(7) 0.8649(6) 0.158(5) Uani 1 1 d . . . . .
O15A O 0.4464(8) 0.1177(9) 0.9906(7) 0.187(7) Uani 1 1 d D . . . .
O16A O 0.4359(7) 0.2121(8) 0.9855(7) 0.188(6) Uani 1 1 d D . . . .
N1A N -0.0418(12) 0.4405(13) 0.6646(10) 0.184(9) Uani 1 1 d . . . . .
N3A N 0.1297(8) 0.4220(9) 0.5233(7) 0.147(6) Uani 1 1 d . . . . .
H3AA H 0.110255 0.414549 0.557120 0.176 Uiso 1 1 calc R U . . .
N4A N 0.1567(4) 0.3212(4) 0.6060(4) 0.121(4) Uani 1 1 d G U . . .
C18A C 0.1649(4) 0.2680(5) 0.6498(3) 0.128(5) Uani 1 1 d G U . . .
C17A C 0.1963(5) 0.2130(4) 0.6404(4) 0.114(5) Uani 1 1 d G U . . .
H17A H 0.201827 0.176683 0.670297 0.137 Uiso 1 1 calc R U . . .
C16A C 0.2196(4) 0.2113(4) 0.5872(4) 0.139(6) Uani 1 1 d G U . . .
C15A C 0.2115(3) 0.2645(4) 0.5435(3) 0.128(5) Uani 1 1 d G U . . .
C19A C 0.1800(3) 0.3195(4) 0.5529(3) 0.126(5) Uani 1 1 d G U . . .
C11A C 0.1719(5) 0.3727(4) 0.5091(4) 0.133(6) Uani 1 1 d G U . . .
C12A C 0.1952(5) 0.3709(5) 0.4559(4) 0.148(6) Uani 1 1 d G U . . .
H12A H 0.189691 0.407280 0.426037 0.178 Uiso 1 1 calc R U . . .
C13A C 0.2267(5) 0.3160(6) 0.4466(3) 0.151(7) Uani 1 1 d G U . . .
H13A H 0.242596 0.314775 0.410221 0.181 Uiso 1 1 calc R U . . .
C14A C 0.2348(4) 0.2628(5) 0.4903(4) 0.146(6) Uani 1 1 d G U . . .
H14A H 0.256261 0.225206 0.483890 0.175 Uiso 1 1 calc R U . . .
N5A N 0.1124(6) 0.3275(6) 0.7111(6) 0.127(4) Uani 1 1 d . . . . .
H5A H 0.115194 0.360222 0.682774 0.153 Uiso 1 1 calc R U . . .
N6A N 0.0766(4) 0.4410(4) 0.7182(3) 0.115(4) Uani 1 1 d G U . . .
C28A C 0.0558(4) 0.5012(4) 0.7187(4) 0.118(5) Uani 1 1 d G U . . .
C27A C 0.0165(5) 0.5143(4) 0.7639(5) 0.135(6) Uani 1 1 d G U . . .
H27A H 0.002218 0.555382 0.764286 0.162 Uiso 1 1 calc R U . . .
C26A C -0.0020(4) 0.4673(5) 0.8086(4) 0.139(6) Uani 1 1 d G U . . .
C25A C 0.0189(3) 0.4072(4) 0.8081(3) 0.140(6) Uani 1 1 d G U . . .
C29A C 0.0582(3) 0.3941(4) 0.7629(3) 0.123(5) Uani 1 1 d G U . . .
C21A C 0.0790(4) 0.3339(4) 0.7624(4) 0.126(5) Uani 1 1 d G U . . .
C22A C 0.0606(5) 0.2870(4) 0.8070(5) 0.149(6) Uani 1 1 d G U . . .
H22A H 0.074844 0.245888 0.806678 0.178 Uiso 1 1 calc R U . . .
C23A C 0.0213(5) 0.3001(5) 0.8522(4) 0.162(7) Uani 1 1 d G U . . .
H23A H 0.008687 0.268013 0.882777 0.195 Uiso 1 1 calc R U . . .
C24A C 0.0004(5) 0.3602(5) 0.8528(3) 0.154(7) Uani 1 1 d G U . . .
H24A H -0.026421 0.369214 0.883661 0.184 Uiso 1 1 calc R U . . .
N7A N 0.1234(6) 0.5288(6) 0.6351(7) 0.112(4) Uani 1 1 d . . . . .
H7AA H 0.136964 0.489019 0.644046 0.134 Uiso 1 1 calc R U . . .
N8A N 0.1919(7) 0.5270(6) 0.5563(6) 0.115(4) Uani 1 1 d . . . . .
N9A N 0.2619(6) 0.5127(6) 0.4847(6) 0.112(4) Uani 1 1 d . . . . .
H9A H 0.273233 0.475261 0.506151 0.135 Uiso 1 1 calc R U . . .
N11A N 0.3608(4) 0.3077(4) 0.5034(3) 0.107(4) Uani 1 1 d G U . . .
C7B C 0.3897(4) 0.2504(3) 0.4981(4) 0.117(5) Uani 1 1 d G U . . .
C6B C 0.4151(4) 0.2439(4) 0.4467(4) 0.122(5) Uani 1 1 d G U . . .
H6B H 0.434902 0.204710 0.443136 0.147 Uiso 1 1 calc R U . . .
C5B C 0.4116(4) 0.2948(4) 0.4005(3) 0.139(6) Uani 1 1 d G U . . .
H5B H 0.428932 0.290353 0.365376 0.167 Uiso 1 1 calc R U . . .
C4B C 0.3826(3) 0.3521(4) 0.4058(3) 0.124(5) Uani 1 1 d G U . . .
C8B C 0.3572(2) 0.3586(3) 0.4572(3) 0.114(5) Uani 1 1 d G U . . .
N10A N 0.3283(4) 0.4160(3) 0.4624(3) 0.117(4) Uani 1 1 d G U . . .
C1B C 0.3247(4) 0.4668(3) 0.4162(4) 0.129(6) Uani 1 1 d G U . . .
C2B C 0.3501(5) 0.4604(4) 0.3648(3) 0.139(6) Uani 1 1 d G U . . .
H2B H 0.347699 0.495126 0.333247 0.167 Uiso 1 1 calc R U . . .
C3B C 0.3791(5) 0.4030(5) 0.3596(3) 0.146(6) Uani 1 1 d G U . . .
N12A N 0.3888(6) 0.2084(7) 0.5472(5) 0.116(4) Uani 1 1 d . . . . .
H12B H 0.372952 0.220817 0.576216 0.139 Uiso 1 1 calc R U . . .
N14A N 0.3131(4) 0.1486(3) 0.7385(3) 0.118(4) Uani 1 1 d G U . . .
C15B C 0.2967(4) 0.1185(4) 0.7935(3) 0.120(5) Uani 1 1 d G U . . .
C14B C 0.3158(5) 0.0556(4) 0.8135(3) 0.128(5) Uani 1 1 d G U . . .
H14B H 0.304548 0.035047 0.851071 0.153 Uiso 1 1 calc R U . . .
C13B C 0.3512(5) 0.0227(3) 0.7786(3) 0.135(6) Uani 1 1 d G U . . .
H13B H 0.364264 -0.020289 0.792269 0.162 Uiso 1 1 calc R U . . .
C12B C 0.3676(3) 0.0528(3) 0.7236(3) 0.129(5) Uani 1 1 d G U . . .
C16B C 0.3485(3) 0.1158(3) 0.7036(3) 0.118(5) Uani 1 1 d G U . . .
N13A N 0.3649(4) 0.1458(3) 0.6486(3) 0.114(4) Uani 1 1 d G U . . .
C9B C 0.4004(4) 0.1130(4) 0.6137(3) 0.126(5) Uani 1 1 d G U . . .
C10B C 0.4195(4) 0.0500(4) 0.6337(4) 0.132(5) Uani 1 1 d G U . . .
H10B H 0.443731 0.027554 0.609857 0.158 Uiso 1 1 calc R U . . .
C11B C 0.4031(4) 0.0199(3) 0.6887(4) 0.142(6) Uani 1 1 d G U . . .
N15A N 0.2640(6) 0.1634(6) 0.8173(5) 0.119(4) Uani 1 1 d . . . . .
H15A H 0.266004 0.201595 0.799005 0.143 Uiso 1 1 calc R U . . .
N16A N 0.2097(6) 0.2587(6) 0.8457(5) 0.100(3) Uani 1 1 d . . . . .
N17A N 0.1843(6) 0.3125(5) 0.8568(4) 0.100(3) Uani 1 1 d . . . . .
N18A N 0.1350(5) 0.4239(5) 0.8678(4) 0.090(3) Uani 1 1 d . . . . .
N19A N 0.1688(5) 0.5169(5) 0.7843(5) 0.092(3) Uani 1 1 d . . . . .
N20A N 0.1845(6) 0.5632(6) 0.7383(5) 0.103(4) Uani 1 1 d . . . . .
N21A N 0.2347(7) 0.6417(6) 0.6545(5) 0.120(4) Uani 1 1 d . . . . .
H21A H 0.256722 0.605526 0.670679 0.144 Uiso 1 1 calc R U . . .
N23A N 0.3624(3) 0.5986(3) 0.5035(3) 0.099(3) Uani 1 1 d G U . . .
C36B C 0.3879(4) 0.6144(4) 0.4486(3) 0.101(4) Uani 1 1 d G U . . .
C35B C 0.3736(4) 0.6745(4) 0.4156(2) 0.111(5) Uani 1 1 d G U . . .
H35B H 0.391099 0.685268 0.378028 0.133 Uiso 1 1 calc R U . . .
C34B C 0.3338(4) 0.7187(3) 0.4375(2) 0.112(5) Uani 1 1 d G U . . .
C33B C 0.3083(3) 0.7029(2) 0.4924(2) 0.098(4) Uani 1 1 d G U . . .
C37B C 0.3226(3) 0.6429(2) 0.5254(2) 0.107(4) Uani 1 1 d G U . . .
N22A N 0.2970(4) 0.6271(3) 0.5804(2) 0.124(4) Uani 1 1 d G U . . .
C30B C 0.2572(4) 0.6714(4) 0.6023(3) 0.125(5) Uani 1 1 d G U . . .
C31B C 0.2430(4) 0.7314(4) 0.5693(3) 0.126(5) Uani 1 1 d G U . . .
H31B H 0.215769 0.761655 0.584304 0.151 Uiso 1 1 calc R U . . .
C32B C 0.2685(4) 0.7472(3) 0.5144(3) 0.121(5) Uani 1 1 d G U . . .
H32B H 0.258755 0.788235 0.491825 0.145 Uiso 1 1 calc R U . . .
N24A N 0.4330(5) 0.5074(6) 0.4688(5) 0.100(3) Uani 1 1 d . . . . .
H24B H 0.410857 0.503244 0.501520 0.120 Uiso 1 1 calc R U . . .
N26A N 0.4996(3) 0.3010(3) 0.5482(2) 0.094(3) Uani 1 1 d G U . . .
C44B C 0.5312(4) 0.2433(3) 0.5455(3) 0.103(4) Uani 1 1 d G U . . .
C43B C 0.5630(4) 0.2354(3) 0.4959(3) 0.107(4) Uani 1 1 d G U . . .
H43B H 0.584567 0.195905 0.494074 0.128 Uiso 1 1 calc R U . . .
C42B C 0.5631(4) 0.2853(3) 0.4489(3) 0.124(5) Uani 1 1 d G U . . .
C41B C 0.5315(3) 0.3430(3) 0.4516(2) 0.111(4) Uani 1 1 d G U . . .
C45B C 0.4997(2) 0.3509(3) 0.5012(2) 0.098(4) Uani 1 1 d G U . . .
N25A N 0.4681(3) 0.4087(3) 0.5038(3) 0.100(3) Uani 1 1 d G U . . .
C38B C 0.4683(4) 0.4586(3) 0.4569(3) 0.106(4) Uani 1 1 d G U . . .
C39B C 0.5001(4) 0.4507(3) 0.4073(3) 0.108(4) Uani 1 1 d G U . . .
H39B H 0.500178 0.484758 0.375171 0.130 Uiso 1 1 calc R U . . .
C40B C 0.5317(4) 0.3929(3) 0.4046(2) 0.131(5) Uani 1 1 d G U . . .
H40B H 0.553401 0.387514 0.370702 0.157 Uiso 1 1 calc R U . . .
N27A N 0.5012(5) 0.2117(6) 0.6418(5) 0.101(3) Uani 1 1 d . . . . .
H27B H 0.489214 0.250935 0.637978 0.122 Uiso 1 1 calc R U . . .
N28A N 0.4590(6) 0.2016(5) 0.7309(5) 0.105(4) Uani 1 1 d . U . . .
N29A N 0.4132(6) 0.1959(5) 0.8213(4) 0.110(4) Uani 1 1 d . . . . .
H29A H 0.409891 0.170714 0.854832 0.132 Uiso 1 1 calc R U . . .
N31A N 0.3160(7) 0.1120(7) 0.9862(5) 0.117(4) Uani 1 1 d . . . . .
N33A N 0.4990(10) -0.0116(6) 0.9144(6) 0.129(5) Uani 1 1 d . . . . .
H33B H 0.481467 0.011847 0.935444 0.155 Uiso 1 1 calc R U . . .
N35A N 0.4691(10) 0.1622(9) 0.9815(9) 0.176(9) Uani 1 1 d D . . . .
C1A C -0.0414(5) 0.5061(6) 0.6435(4) 0.177(8) Uani 1 1 d G U . . .
C2A C -0.0866(5) 0.5425(8) 0.6708(5) 0.184(8) Uani 1 1 d G U . . .
H2A H -0.106801 0.524700 0.706402 0.220 Uiso 1 1 calc R U . . .
C3A C -0.1023(5) 0.6051(8) 0.6461(6) 0.183(9) Uani 1 1 d G U . . .
H3A H -0.133138 0.630034 0.664732 0.219 Uiso 1 1 calc R U . . .
C4A C -0.0727(5) 0.6312(5) 0.5940(6) 0.188(8) Uani 1 1 d G U . . .
H4A H -0.083395 0.673993 0.577070 0.225 Uiso 1 1 calc R U . . .
C5A C -0.0275(4) 0.5948(4) 0.5667(5) 0.163(7) Uani 1 1 d G U . . .
C9A C -0.0119(4) 0.5322(4) 0.5914(4) 0.168(7) Uani 1 1 d G U . . .
N2A N 0.0333(5) 0.4957(5) 0.5641(5) 0.150(6) Uani 1 1 d G U . . .
C8A C 0.0629(5) 0.5219(7) 0.5120(5) 0.154(7) Uani 1 1 d G U . . .
C7A C 0.0472(6) 0.5844(7) 0.4873(4) 0.162(7) Uani 1 1 d G U . . .
H7A H 0.067429 0.602266 0.451687 0.194 Uiso 1 1 calc R U . . .
C6A C 0.0020(6) 0.6209(5) 0.5146(5) 0.171(8) Uani 1 1 d G U . . .
C1C C 0.3634(10) 0.5348(9) 0.7527(8) 0.276(16) Uiso 1 1 d D . . . .
C10A C 0.1159(11) 0.4794(13) 0.4904(11) 0.145(7) Uani 1 1 d . . . . .
C17B C 0.1969(6) 0.2093(7) 0.8825(6) 0.087(4) Uani 1 1 d . . . . .
C18B C 0.1614(7) 0.2076(7) 0.9322(6) 0.099(4) Uani 1 1 d . . . . .
H18B H 0.156138 0.169785 0.958664 0.118 Uiso 1 1 calc R U . . .
C19B C 0.1335(8) 0.2613(7) 0.9433(6) 0.108(5) Uani 1 1 d . . . . .
H19B H 0.106172 0.262045 0.976445 0.130 Uiso 1 1 calc R U . . .
C20A C 0.1408(8) 0.2694(10) 0.7054(8) 0.122(6) Uani 1 1 d . . . . .
C20B C 0.1466(7) 0.3147(6) 0.9045(5) 0.099(4) Uani 1 1 d . . . . .
C21B C 0.1211(7) 0.3758(6) 0.9102(6) 0.094(4) Uani 1 1 d . . . . .
C22B C 0.0910(8) 0.3815(7) 0.9604(7) 0.132(6) Uani 1 1 d . . . . .
H22B H 0.086259 0.346671 0.991008 0.159 Uiso 1 1 calc R U . . .
C23B C 0.0678(9) 0.4403(9) 0.9647(7) 0.139(6) Uani 1 1 d . . . . .
H23B H 0.045642 0.446289 0.998251 0.167 Uiso 1 1 calc R U . . .
C24B C 0.0772(7) 0.4885(8) 0.9203(7) 0.119(5) Uani 1 1 d . . . . .
H24C H 0.059100 0.528756 0.922018 0.142 Uiso 1 1 calc R U . . .
C25B C 0.1121(8) 0.4800(7) 0.8736(6) 0.112(5) Uani 1 1 d . . . . .
C26B C 0.1256(7) 0.5336(7) 0.8238(5) 0.097(4) Uani 1 1 d . . . . .
C27B C 0.1003(8) 0.5917(7) 0.8211(7) 0.118(5) Uani 1 1 d . . . . .
H27C H 0.072165 0.602396 0.850705 0.141 Uiso 1 1 calc R U . . .
C28B C 0.1159(9) 0.6337(7) 0.7757(7) 0.121(5) Uani 1 1 d . . . . .
H28B H 0.095903 0.675126 0.771380 0.145 Uiso 1 1 calc R U . . .
C29B C 0.1609(8) 0.6189(7) 0.7340(6) 0.100(4) Uani 1 1 d . . . . .
C30A C 0.0775(8) 0.5495(9) 0.6730(7) 0.109(5) Uani 1 1 d . . . . .
C31A C 0.1530(9) 0.5632(9) 0.5823(9) 0.118(5) Uani 1 1 d . . . . .
C32A C 0.1341(9) 0.6264(9) 0.5630(9) 0.128(6) Uani 1 1 d . . . . .
H32A H 0.104155 0.650383 0.583078 0.154 Uiso 1 1 calc R U . . .
C33A C 0.1650(11) 0.6503(8) 0.5095(10) 0.134(6) Uani 1 1 d . . . . .
H33A H 0.155379 0.693088 0.492247 0.161 Uiso 1 1 calc R U . . .
C34A C 0.2082(8) 0.6145(10) 0.4817(7) 0.120(5) Uani 1 1 d . . . . .
H34A H 0.229439 0.631159 0.446227 0.144 Uiso 1 1 calc R U . . .
C35A C 0.2186(8) 0.5537(8) 0.5080(9) 0.108(5) Uani 1 1 d . . . . .
C36A C 0.2902(8) 0.5264(11) 0.4276(11) 0.120(6) Uani 1 1 d . . . . .
C37A C 0.4096(9) 0.1508(10) 0.5549(8) 0.126(6) Uani 1 1 d . . . . .
C38A C 0.2290(7) 0.1510(8) 0.8677(7) 0.101(4) Uani 1 1 d . . . . .
C39A C 0.1819(11) 0.6639(8) 0.6824(7) 0.121(6) Uani 1 1 d . . . . .
C40A C 0.4298(7) 0.5657(9) 0.4312(7) 0.107(5) Uani 1 1 d . . . . .
C41A C 0.5292(7) 0.1949(8) 0.5936(5) 0.101(5) Uani 1 1 d . . . . .
C42A C 0.3852(7) 0.2553(8) 0.8168(6) 0.095(4) Uani 1 1 d . . . . .
C46B C 0.4909(7) 0.1719(7) 0.6946(6) 0.102(4) Uani 1 1 d . U . . .
C47B C 0.5088(8) 0.1084(7) 0.7090(7) 0.116(5) Uani 1 1 d . U . . .
H47B H 0.528681 0.089473 0.681475 0.139 Uiso 1 1 calc R U . . .
C48B C 0.4983(8) 0.0737(8) 0.7610(7) 0.122(5) Uani 1 1 d . U . . .
H48B H 0.513904 0.030827 0.771512 0.146 Uiso 1 1 calc R U . . .
C49B C 0.4630(8) 0.1034(7) 0.7996(6) 0.113(5) Uani 1 1 d . U . . .
H49B H 0.450756 0.080918 0.836325 0.135 Uiso 1 1 calc R U . . .
C50A C 0.2911(4) 0.1659(3) 0.9985(3) 0.115(5) Uani 1 1 d G U . . .
C49A C 0.2552(5) 0.1701(4) 1.0480(3) 0.120(5) Uani 1 1 d G U . . .
H49A H 0.246022 0.134311 1.075779 0.144 Uiso 1 1 calc R U . . .
C48A C 0.2329(5) 0.2266(5) 1.0569(3) 0.151(6) Uani 1 1 d G U . . .
H48A H 0.208433 0.229516 1.090708 0.181 Uiso 1 1 calc R U . . .
C47A C 0.2464(4) 0.2790(4) 1.0163(3) 0.133(6) Uani 1 1 d G U . . .
H47A H 0.231158 0.317647 1.022346 0.160 Uiso 1 1 calc R U . . .
C46A C 0.2822(3) 0.2748(3) 0.9668(2) 0.110(5) Uani 1 1 d G U . . .
C51A C 0.3046(3) 0.2182(3) 0.9579(2) 0.102(4) Uani 1 1 d G U . . .
N30A N 0.3404(3) 0.2140(3) 0.9085(3) 0.099(3) Uani 1 1 d G U . . .
C43A C 0.3539(4) 0.2664(4) 0.8679(2) 0.096(4) Uani 1 1 d G U . . .
C44A C 0.3316(4) 0.3229(3) 0.8767(3) 0.111(5) Uani 1 1 d G U . . .
H44A H 0.340802 0.358719 0.848965 0.133 Uiso 1 1 calc R U . . .
C45A C 0.2957(4) 0.3271(3) 0.9262(3) 0.114(5) Uani 1 1 d G U . . .
C50B C 0.4464(7) 0.1686(7) 0.7812(7) 0.104(4) Uani 1 1 d . U . . .
C52A C 0.2854(11) 0.0658(10) 1.0023(8) 0.125(7) Uani 1 1 d . . . . .
C60A C 0.4592(4) -0.0475(5) 0.9092(4) 0.126(5) Uani 1 1 d G U . . .
C59A C 0.4850(5) -0.0936(6) 0.8850(4) 0.146(6) Uani 1 1 d G U . . .
H59A H 0.528373 -0.098256 0.868563 0.175 Uiso 1 1 calc R U . . .
C58A C 0.4472(7) -0.1330(5) 0.8849(4) 0.162(7) Uani 1 1 d G U . . .
H58A H 0.464838 -0.164561 0.868403 0.194 Uiso 1 1 calc R U . . .
C57A C 0.3838(6) -0.1262(4) 0.9090(4) 0.166(7) Uani 1 1 d G U . . .
H57A H 0.357963 -0.153156 0.908982 0.200 Uiso 1 1 calc R U . . .
C56A C 0.3580(4) -0.0801(3) 0.9332(3) 0.131(5) Uani 1 1 d G U . . .
C61A C 0.3958(4) -0.0407(3) 0.9333(3) 0.122(5) Uani 1 1 d G U . . .
N32A N 0.3700(5) 0.0055(3) 0.9575(3) 0.117(4) Uani 1 1 d G U . . .
C53A C 0.3065(5) 0.0122(4) 0.9816(3) 0.128(6) Uani 1 1 d G U . . .
C54A C 0.2688(4) -0.0271(5) 0.9816(4) 0.136(6) Uani 1 1 d G U . . .
H54A H 0.225391 -0.022505 0.998030 0.163 Uiso 1 1 calc R U . . .
C55A C 0.2945(4) -0.0733(5) 0.9574(4) 0.137(6) Uani 1 1 d G U . . .
C62A C 0.5601(13) -0.0079(10) 0.8918(8) 0.130(6) Uani 1 1 d . . . . .
C70A C 0.5375(5) 0.1642(5) 0.9593(4) 0.137(6) Uani 1 1 d G U . . .
C69A C 0.5633(8) 0.2082(5) 0.9672(5) 0.165(7) Uani 1 1 d G U . . .
H69A H 0.537038 0.236361 0.985068 0.198 Uiso 1 1 calc R U . . .
C68A C 0.6275(8) 0.2109(5) 0.9491(5) 0.170(8) Uani 1 1 d G U . . .
H68A H 0.645118 0.241020 0.954457 0.203 Uiso 1 1 calc R U . . .
C67A C 0.6659(6) 0.1697(5) 0.9230(5) 0.161(7) Uani 1 1 d G U . . .
H67A H 0.709791 0.171583 0.910553 0.193 Uiso 1 1 calc R U . . .
C66A C 0.6401(4) 0.1257(4) 0.9151(3) 0.146(6) Uani 1 1 d G U . . .
C71A C 0.5759(4) 0.1229(4) 0.9333(3) 0.142(6) Uani 1 1 d G U . . .
N34A N 0.5501(5) 0.0789(5) 0.9254(4) 0.130(5) Uani 1 1 d G U . . .
C63A C 0.5886(7) 0.0376(4) 0.8993(4) 0.127(6) Uani 1 1 d G U . . .
C64A C 0.6528(6) 0.0404(5) 0.8811(4) 0.146(6) Uani 1 1 d G U . . .
H64A H 0.679011 0.012222 0.863283 0.175 Uiso 1 1 calc R U . . .
C65A C 0.6785(4) 0.0844(5) 0.8890(4) 0.151(7) Uani 1 1 d G U . . .
S1D S -0.0154(4) 0.3083(2) 1.0875(2) 0.200(3) Uani 1 1 d D . . . .
F1D F -0.0643(11) 0.3519(10) 0.9945(11) 0.314(10) Uiso 1 1 d D . . . .
F2D F -0.1323(11) 0.3654(10) 1.0636(9) 0.283(8) Uiso 1 1 d D . . . .
F3D F -0.0987(11) 0.2719(11) 1.0597(10) 0.313(10) Uiso 1 1 d D . . . .
O1D O -0.0374(7) 0.2766(6) 1.1447(6) 0.167(5) Uiso 1 1 d . . . . .
O2D O -0.0015(7) 0.3673(7) 1.0803(6) 0.164(4) Uiso 1 1 d . . . . .
O3D O 0.0378(8) 0.2692(7) 1.0652(7) 0.197(6) Uiso 1 1 d . . . . .
C1D C -0.0841(11) 0.3254(13) 1.0472(11) 0.244(13) Uiso 1 1 d D . . . .
CL1_14 Cl 0.0488(6) 0.1117(5) 1.2019(5) 0.304(5) Uiso 1 1 d D . . . .
CL2_14 Cl -0.0233(6) 0.1038(5) 1.1279(5) 0.322(5) Uiso 1 1 d D . . . .
CL3_14 Cl 0.1084(4) 0.1159(3) 1.0930(3) 0.209(3) Uiso 1 1 d D . . . .
C1CL_14 C 0.0372(4) 0.1381(7) 1.1326(4) 0.191(9) Uiso 1 1 d D . . . .
H2_14 H 0.023252 0.183511 1.120579 0.229 Uiso 1 1 calc R U . . .
CL1_15 Cl -0.1810(6) 0.2514(5) 0.6338(5) 0.307(5) Uiso 1 1 d D . . . .
CL2_15 Cl -0.2398(7) 0.2703(6) 0.7365(6) 0.368(7) Uiso 1 1 d D . . . .
CL3_15 Cl -0.1409(7) 0.3343(6) 0.6692(6) 0.363(6) Uiso 1 1 d D . . . .
C1CL_15 C -0.2076(8) 0.3052(7) 0.6696(6) 0.225(11) Uiso 1 1 d D . . . .
H5_15 H -0.241179 0.338893 0.650510 0.270 Uiso 1 1 calc R U . . .
CL1_16 Cl 0.6711(7) -0.0404(6) 0.7272(5) 0.339(6) Uiso 1 1 d D . . . .
CL2_16 Cl 0.7010(7) -0.1628(6) 0.7938(6) 0.341(6) Uiso 1 1 d D . . . .
CL3_16 Cl 0.7736(4) -0.0798(4) 0.7957(4) 0.248(3) Uiso 1 1 d D . . . .
C1CL_16 C 0.6971(5) -0.0871(5) 0.7900(6) 0.192(9) Uiso 1 1 d D . . . .
H3_16 H 0.665860 -0.076664 0.820750 0.230 Uiso 1 1 calc R U . . .
CL1_17 Cl 0.5751(3) -0.0190(3) 0.5240(3) 0.201(2) Uiso 1 1 d D . . . .
CL2_17 Cl 0.6219(4) 0.0025(4) 0.6080(3) 0.225(3) Uiso 1 1 d D . . . .
CL3_17 Cl 0.6526(4) 0.0729(4) 0.5015(4) 0.258(4) Uiso 1 1 d D . . . .
C1CL_17 C 0.5915(5) 0.0379(4) 0.5450(3) 0.155(7) Uiso 1 1 d D . . . .
H1_17 H 0.551578 0.068974 0.548763 0.185 Uiso 1 1 calc R U . . .
CL1_19 Cl -0.0524(7) -0.0070(6) 1.0868(6) 0.362(6) Uiso 1 1 d D . . . .
CL2_19 Cl -0.0821(6) -0.0581(5) 1.0106(5) 0.320(5) Uiso 1 1 d D . . . .
CL3_19 Cl -0.0464(6) -0.1350(5) 1.1124(5) 0.312(5) Uiso 1 1 d D . . . .
C1CL_19 C -0.0876(9) -0.0621(5) 1.0795(5) 0.293(17) Uiso 1 1 d D . . . .
H6_19 H -0.133704 -0.056658 1.095771 0.351 Uiso 1 1 calc R U . . .
CL1_20 Cl 0.3898(5) 0.6384(4) 0.2816(4) 0.271(4) Uiso 1 1 d D . . . .
CL2_20 Cl 0.4363(5) 0.7408(5) 0.2041(5) 0.284(4) Uiso 1 1 d D . . . .
CL3_20 Cl 0.3823(7) 0.6590(6) 0.1715(6) 0.344(6) Uiso 1 1 d D . . . .
C1CL_20 C 0.4294(8) 0.6656(6) 0.2157(4) 0.290(16) Uiso 1 1 d D . . . .
H4_20 H 0.473027 0.639449 0.212189 0.348 Uiso 1 1 calc R U . . .
O1_1 O -0.0158(8) 0.6838(7) 0.4850(6) 0.187(5) Uiso 1 1 d D . . . .
C1_1 C 0.0100(10) 0.7080(9) 0.4302(6) 0.188(9) Uiso 1 1 d D . . . .
C2_1 C -0.0338(15) 0.7683(9) 0.4088(9) 0.33(2) Uiso 1 1 d D . . . .
C3_1 C -0.014(2) 0.7949(19) 0.3482(9) 0.33(2) Uiso 1 1 d D . . . .
C4_1 C -0.038(2) 0.8120(12) 0.4407(12) 0.303(17) Uiso 1 1 d D . . . .
O1_2 O 0.2456(6) 0.1574(5) 0.5752(5) 0.146(4) Uiso 1 1 d D . . . .
C1_2 C 0.2381(10) 0.1011(5) 0.6140(6) 0.158(7) Uiso 1 1 d D . . . .
C2_2 C 0.2604(9) 0.0508(6) 0.5877(6) 0.164(7) Uiso 1 1 d D . . . .
C3_2 C 0.2648(12) -0.0109(8) 0.6306(8) 0.193(9) Uiso 1 1 d D . . . .
C4_2 C 0.2216(11) 0.0612(12) 0.5421(8) 0.211(10) Uiso 1 1 d D . . . .
O1_3 O -0.0451(6) 0.4766(6) 0.8543(6) 0.161(4) Uiso 1 1 d D . . . .
C1_3 C -0.0712(10) 0.5368(6) 0.8551(7) 0.175(8) Uiso 1 1 d D . . . .
C2_3 C -0.1108(10) 0.5266(9) 0.9104(8) 0.227(11) Uiso 1 1 d D . . . .
C3_3 C -0.1363(16) 0.5896(9) 0.9166(13) 0.251(13) Uiso 1 1 d D . . . .
C4_3 C -0.1649(12) 0.4940(13) 0.9178(17) 0.300(17) Uiso 1 1 d D . . . .
O1_4 O 0.4053(7) 0.3963(6) 0.3098(6) 0.179(5) Uiso 1 1 d D . . . .
C1_4 C 0.4055(11) 0.4451(8) 0.2609(7) 0.205(10) Uiso 1 1 d D . . . .
C2_4 C 0.4587(11) 0.4250(9) 0.2205(9) 0.249(13) Uiso 1 1 d D . . . .
C3_4 C 0.461(2) 0.4824(12) 0.1728(12) 0.299(17) Uiso 1 1 d D . . . .
C4_4 C 0.4426(18) 0.3716(11) 0.2106(15) 0.323(19) Uiso 1 1 d D . . . .
O1_5 O 0.4218(6) -0.0421(6) 0.7089(5) 0.156(4) Uiso 1 1 d D . . . .
C1_5 C 0.4606(9) -0.0755(6) 0.6746(6) 0.157(7) Uiso 1 1 d D . . . .
C2_5 C 0.4862(9) -0.1388(7) 0.7094(7) 0.190(9) Uiso 1 1 d D . . . .
C3_5 C 0.5307(10) -0.1352(10) 0.7455(8) 0.187(9) Uiso 1 1 d D . . . .
C4_5 C 0.5197(11) -0.1753(9) 0.6708(8) 0.193(9) Uiso 1 1 d D . . . .
O1_6 O 0.3193(5) 0.7779(5) 0.4042(4) 0.120(3) Uiso 1 1 d D . . . .
C1_6 C 0.3375(7) 0.7926(6) 0.3472(4) 0.116(5) Uiso 1 1 d D . . . .
C2_6 C 0.3201(9) 0.8603(6) 0.3210(6) 0.188(9) Uiso 1 1 d D . . . .
C3_6 C 0.3381(10) 0.8788(9) 0.2596(6) 0.161(7) Uiso 1 1 d D . . . .
C4_6 C 0.2499(9) 0.8849(14) 0.3357(13) 0.238(12) Uiso 1 1 d D . . . .
O1_7 O 0.5924(6) 0.2798(5) 0.3988(5) 0.139(4) Uiso 1 1 d D . . . .
C1_7 C 0.6242(8) 0.2224(6) 0.3931(6) 0.148(6) Uiso 1 1 d D . . . .
C2_7 C 0.6514(11) 0.2326(9) 0.3338(6) 0.199(9) Uiso 1 1 d D . . . .
C3_7 C 0.6785(14) 0.1723(9) 0.3224(11) 0.225(11) Uiso 1 1 d D . . . .
C4_7 C 0.6071(15) 0.2774(16) 0.2938(13) 0.323(19) Uiso 1 1 d D . . . .
O1_8 O 0.2764(5) 0.3830(4) 0.9356(4) 0.107(3) Uiso 1 1 d D . . . .
C1_8 C 0.2873(7) 0.4377(4) 0.8956(5) 0.111(5) Uiso 1 1 d D . . . .
C2_8 C 0.2602(8) 0.4883(5) 0.9211(5) 0.139(6) Uiso 1 1 d D . . . .
C3_8 C 0.2958(10) 0.4766(10) 0.9691(7) 0.182(8) Uiso 1 1 d D . . . .
C4_8 C 0.2619(10) 0.5500(7) 0.8793(7) 0.160(7) Uiso 1 1 d D . . . .
O1_9 O 0.2581(6) -0.1134(6) 0.9592(5) 0.163(5) Uiso 1 1 d D . . . .
C1_9 C 0.1947(6) -0.1085(8) 0.9855(7) 0.157(7) Uiso 1 1 d D . . . .
C2_9 C 0.1659(9) -0.1552(8) 0.9764(9) 0.218(11) Uiso 1 1 d D . . . .
C3_9 C 0.1007(10) -0.1573(13) 1.0097(11) 0.225(11) Uiso 1 1 d D . . . .
C4_9 C 0.2058(18) -0.2168(11) 1.0025(17) 0.322(19) Uiso 1 1 d D . . . .
O1_10 O 0.7419(7) 0.0909(6) 0.8702(5) 0.159(4) Uiso 1 1 d D . . . .
C1_10 C 0.7849(7) 0.0490(8) 0.8461(8) 0.164(7) Uiso 1 1 d D . . . .
C2_10 C 0.8520(8) 0.0606(9) 0.8283(8) 0.197(9) Uiso 1 1 d D . . . .
C3_10 C 0.8809(12) 0.0677(11) 0.8734(8) 0.210(10) Uiso 1 1 d D . . . .
C4_10 C 0.8535(19) 0.1220(10) 0.7859(13) 0.299(17) Uiso 1 1 d D . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
BA1 0.1058(7) 0.0976(6) 0.0729(6) -0.0370(5) 0.0143(4) -0.0025(5)
S1C 0.410(13) 0.214(7) 0.142(5) -0.095(5) 0.131(7) -0.182(8)
O1A 0.173(14) 0.264(19) 0.168(14) -0.122(14) -0.009(11) 0.005(12)
O1C 0.168(11) 0.188(12) 0.202(13) -0.155(11) 0.004(9) 0.010(9)
O1W 0.129(8) 0.126(8) 0.119(8) -0.051(6) -0.009(6) -0.010(6)
O2A 0.132(11) 0.277(19) 0.145(13) -0.076(14) -0.007(10) -0.021(11)
O2W 0.111(7) 0.141(8) 0.101(7) -0.049(6) 0.021(6) -0.010(6)
O3A 0.158(11) 0.190(13) 0.125(10) -0.061(10) -0.029(9) -0.020(9)
O3W 0.111(8) 0.136(9) 0.235(14) -0.065(9) -0.047(9) -0.010(7)
O4A 0.172(12) 0.146(11) 0.139(11) -0.068(9) -0.014(9) 0.029(9)
O4W 0.119(8) 0.121(7) 0.087(6) -0.031(5) 0.010(5) -0.017(6)
O5A 0.149(10) 0.110(8) 0.167(10) -0.080(8) -0.037(8) 0.021(7)
O5W 0.121(7) 0.100(6) 0.074(5) -0.043(5) 0.019(5) 0.002(5)
O6A 0.186(13) 0.129(10) 0.115(10) -0.022(8) -0.017(9) -0.032(10)
O6W 0.122(8) 0.115(7) 0.073(6) -0.023(5) 0.030(5) 0.014(6)
O7A 0.169(11) 0.142(9) 0.146(9) -0.105(9) 0.007(8) -0.013(8)
O7W 0.128(8) 0.103(6) 0.084(6) -0.030(5) -0.003(5) 0.002(6)
O8A 0.142(9) 0.086(7) 0.107(8) -0.017(6) 0.008(6) 0.004(6)
O9A 0.189(12) 0.106(8) 0.096(8) -0.019(7) 0.032(7) -0.011(8)
O10A 0.124(8) 0.148(9) 0.069(6) -0.029(6) 0.019(6) -0.026(7)
O11A 0.123(8) 0.115(8) 0.111(7) -0.077(7) 0.017(6) 0.001(6)
O12A 0.096(7) 0.106(7) 0.088(7) -0.045(6) 0.023(5) 0.003(5)
O13A 0.154(11) 0.118(8) 0.135(9) -0.045(7) 0.013(9) -0.009(8)
O14A 0.137(10) 0.183(12) 0.148(10) -0.085(10) 0.020(8) -0.002(9)
O15A 0.184(15) 0.172(15) 0.209(16) -0.085(14) -0.056(12) 0.021(12)
O16A 0.151(12) 0.183(14) 0.260(17) -0.130(13) -0.046(11) 0.012(10)
N1A 0.18(2) 0.27(3) 0.120(17) -0.048(19) -0.023(16) -0.08(2)
N3A 0.151(14) 0.163(14) 0.146(14) -0.082(13) -0.057(11) 0.012(12)
N4A 0.110(9) 0.153(11) 0.129(10) -0.086(9) -0.002(8) -0.025(8)
C18A 0.120(12) 0.142(14) 0.127(14) -0.050(12) -0.007(11) -0.028(11)
C17A 0.112(11) 0.111(11) 0.128(12) -0.065(10) -0.008(9) -0.002(9)
C16A 0.110(12) 0.149(14) 0.171(16) -0.097(13) -0.015(12) 0.017(11)
C15A 0.097(11) 0.174(14) 0.137(13) -0.084(12) -0.019(10) -0.012(11)
C19A 0.121(12) 0.139(12) 0.157(14) -0.102(11) -0.013(11) -0.020(10)
C11A 0.141(14) 0.129(13) 0.148(15) -0.073(12) -0.014(12) -0.017(12)
C12A 0.133(14) 0.196(17) 0.143(14) -0.085(13) -0.028(12) -0.025(12)
C13A 0.125(13) 0.224(19) 0.142(14) -0.116(14) -0.033(12) -0.004(14)
C14A 0.113(12) 0.216(18) 0.138(15) -0.087(13) -0.017(12) -0.038(13)
N5A 0.119(10) 0.134(11) 0.131(11) -0.082(9) 0.002(8) 0.013(8)
N6A 0.099(9) 0.134(10) 0.111(9) -0.061(8) -0.017(7) 0.015(8)
C28A 0.087(10) 0.168(15) 0.124(12) -0.096(12) -0.023(9) 0.012(10)
C27A 0.116(12) 0.168(15) 0.145(14) -0.108(12) -0.034(11) 0.025(11)
C26A 0.115(12) 0.216(18) 0.102(11) -0.101(12) 0.017(10) -0.015(13)
C25A 0.130(13) 0.178(15) 0.123(12) -0.082(12) -0.015(11) 0.001(12)
C29A 0.108(11) 0.165(14) 0.116(12) -0.088(11) -0.018(10) 0.006(10)
C21A 0.122(12) 0.136(13) 0.119(12) -0.071(11) 0.018(10) -0.005(10)
C22A 0.111(13) 0.175(16) 0.164(16) -0.073(13) 0.005(12) -0.025(12)
C23A 0.129(14) 0.207(18) 0.145(15) -0.070(14) 0.022(12) -0.031(14)
C24A 0.135(14) 0.210(19) 0.113(13) -0.072(13) 0.017(11) -0.021(14)
N7A 0.107(10) 0.101(9) 0.141(12) -0.080(10) -0.027(9) 0.023(8)
N8A 0.126(11) 0.116(10) 0.098(10) -0.057(9) -0.005(9) 0.013(9)
N9A 0.111(10) 0.116(9) 0.106(10) -0.053(8) -0.005(8) 0.006(8)
N11A 0.103(8) 0.134(10) 0.092(8) -0.064(7) 0.006(7) -0.012(7)
C7B 0.097(11) 0.140(13) 0.139(13) -0.095(12) -0.003(10) -0.003(10)
C6B 0.119(11) 0.155(13) 0.107(11) -0.092(10) 0.028(10) -0.014(10)
C5B 0.159(14) 0.203(17) 0.078(10) -0.089(11) 0.019(10) -0.039(13)
C4B 0.126(12) 0.159(14) 0.104(11) -0.082(10) 0.031(10) -0.036(10)
C8B 0.118(11) 0.185(14) 0.071(9) -0.071(9) 0.001(8) -0.048(10)
N10A 0.121(9) 0.125(10) 0.122(10) -0.082(8) 0.008(8) -0.014(8)
C1B 0.130(13) 0.168(15) 0.094(11) -0.026(11) -0.020(10) -0.051(12)
C2B 0.139(13) 0.202(16) 0.077(10) -0.059(11) 0.020(9) -0.042(12)
C3B 0.150(14) 0.214(18) 0.089(11) -0.099(12) 0.037(10) -0.031(13)
N12A 0.123(10) 0.116(10) 0.104(9) -0.073(9) 0.018(8) 0.014(8)
N14A 0.127(10) 0.102(8) 0.134(10) -0.073(8) -0.001(8) 0.001(7)
C15B 0.126(12) 0.119(12) 0.098(11) -0.045(10) 0.003(10) 0.010(10)
C14B 0.145(13) 0.092(10) 0.118(12) -0.020(9) -0.012(10) 0.007(10)
C13B 0.129(13) 0.110(11) 0.156(13) -0.079(11) -0.005(11) 0.034(10)
C12B 0.138(12) 0.130(12) 0.128(12) -0.078(11) 0.016(10) -0.011(10)
C16B 0.122(11) 0.091(10) 0.144(12) -0.059(10) -0.023(10) 0.011(9)
N13A 0.115(9) 0.114(9) 0.121(9) -0.064(8) -0.010(8) 0.002(7)
C9B 0.117(12) 0.114(11) 0.163(15) -0.086(12) -0.023(11) 0.012(10)
C10B 0.143(13) 0.106(12) 0.163(14) -0.068(11) -0.008(12) -0.024(10)
C11B 0.147(14) 0.104(12) 0.172(15) -0.049(12) -0.022(13) -0.005(10)
N15A 0.139(11) 0.111(9) 0.097(9) -0.062(8) 0.020(8) 0.010(8)
N16A 0.113(9) 0.079(8) 0.090(8) -0.033(7) 0.005(7) 0.010(7)
N17A 0.125(10) 0.109(9) 0.063(7) -0.030(6) -0.002(7) -0.021(7)
N18A 0.092(8) 0.089(8) 0.067(7) -0.027(7) 0.019(6) 0.002(6)
N19A 0.092(8) 0.101(8) 0.070(7) -0.033(7) 0.010(6) -0.002(6)
N20A 0.122(10) 0.103(9) 0.079(8) -0.041(8) 0.018(7) -0.017(8)
N21A 0.134(11) 0.120(10) 0.068(8) -0.023(7) 0.023(8) 0.008(8)
N23A 0.095(8) 0.089(7) 0.103(8) -0.019(6) -0.012(7) -0.013(6)
C36B 0.105(10) 0.126(11) 0.046(7) -0.003(8) 0.021(7) -0.029(9)
C35B 0.136(12) 0.111(11) 0.074(9) -0.004(9) -0.003(9) -0.043(10)
C34B 0.118(12) 0.085(10) 0.108(11) -0.001(9) -0.030(9) -0.004(8)
C33B 0.117(11) 0.110(10) 0.056(8) -0.029(7) 0.010(7) -0.015(8)
C37B 0.114(11) 0.107(10) 0.077(9) -0.010(8) 0.006(8) -0.018(9)
N22A 0.144(11) 0.131(10) 0.083(8) 0.014(7) -0.033(8) -0.051(8)
C30B 0.121(12) 0.123(12) 0.109(13) -0.043(11) 0.017(10) -0.001(10)
C31B 0.162(14) 0.091(10) 0.096(11) -0.016(9) 0.013(10) -0.014(10)
C32B 0.166(14) 0.100(10) 0.081(10) -0.011(8) -0.003(10) -0.030(10)
N24A 0.102(9) 0.122(10) 0.066(7) -0.029(8) 0.023(6) -0.028(7)
N26A 0.093(8) 0.112(7) 0.076(6) -0.037(5) 0.005(6) -0.018(6)
C44B 0.119(12) 0.112(8) 0.084(8) -0.053(8) 0.014(8) -0.022(8)
C43B 0.069(9) 0.139(9) 0.115(9) -0.060(7) 0.028(8) -0.026(8)
C42B 0.122(13) 0.160(9) 0.089(8) -0.069(7) 0.067(9) -0.044(10)
C41B 0.106(11) 0.137(8) 0.085(7) -0.050(6) 0.018(8) -0.015(9)
C45B 0.091(10) 0.127(7) 0.077(7) -0.046(6) 0.001(7) -0.008(8)
N25A 0.094(8) 0.116(7) 0.084(6) -0.040(5) 0.017(6) -0.020(6)
C38B 0.114(12) 0.127(9) 0.076(8) -0.038(6) 0.003(8) -0.023(9)
C39B 0.105(11) 0.143(9) 0.075(7) -0.035(7) 0.019(7) -0.041(9)
C40B 0.133(14) 0.161(10) 0.087(8) -0.052(7) 0.045(10) -0.036(11)
N27A 0.088(8) 0.118(9) 0.088(9) -0.044(8) 0.006(6) 0.002(7)
N28A 0.122(9) 0.096(8) 0.079(8) -0.029(7) 0.001(7) 0.003(7)
N29A 0.152(11) 0.092(8) 0.069(7) -0.037(6) -0.003(7) 0.014(8)
N31A 0.147(12) 0.088(9) 0.094(9) -0.030(8) 0.009(8) 0.000(9)
N33A 0.153(15) 0.106(10) 0.115(11) -0.038(8) -0.027(11) 0.013(10)
N35A 0.17(2) 0.142(17) 0.23(2) -0.090(17) -0.105(17) 0.053(17)
C1A 0.146(17) 0.25(2) 0.166(17) -0.129(17) -0.030(15) 0.013(17)
C2A 0.125(15) 0.26(2) 0.185(17) -0.117(17) -0.072(13) 0.041(15)
C3A 0.132(15) 0.25(2) 0.191(19) -0.126(18) -0.077(14) 0.040(16)
C4A 0.141(17) 0.217(19) 0.23(2) -0.120(17) -0.066(16) 0.035(14)
C5A 0.125(14) 0.163(15) 0.204(18) -0.076(14) -0.059(14) 0.024(12)
C9A 0.168(16) 0.208(17) 0.173(15) -0.118(15) -0.078(13) 0.010(14)
N2A 0.134(12) 0.204(14) 0.149(12) -0.115(12) -0.047(10) 0.010(10)
C8A 0.147(16) 0.191(17) 0.168(17) -0.110(16) -0.046(14) -0.013(14)
C7A 0.177(18) 0.158(16) 0.160(16) -0.058(14) -0.042(14) -0.020(15)
C6A 0.158(18) 0.179(18) 0.194(19) -0.074(16) -0.064(15) -0.009(14)
C10A 0.147(19) 0.18(2) 0.124(18) -0.076(18) -0.037(15) -0.006(17)
C17B 0.085(10) 0.088(10) 0.076(10) -0.036(9) -0.001(8) 0.012(8)
C18B 0.096(10) 0.103(11) 0.087(10) -0.036(8) 0.011(8) -0.010(8)
C19B 0.132(13) 0.082(10) 0.089(10) -0.027(9) 0.025(9) -0.013(9)
C20A 0.104(13) 0.139(16) 0.100(13) -0.034(12) 0.010(10) -0.005(12)
C20B 0.100(10) 0.097(11) 0.064(9) -0.016(8) 0.027(8) 0.005(8)
C21B 0.094(10) 0.085(10) 0.080(10) -0.033(9) 0.025(8) 0.004(8)
C22B 0.164(16) 0.096(11) 0.101(12) -0.044(9) 0.035(11) 0.018(10)
C23B 0.154(16) 0.161(17) 0.089(12) -0.056(12) 0.062(11) -0.044(13)
C24B 0.109(12) 0.110(11) 0.097(12) -0.031(10) 0.048(10) 0.001(9)
C25B 0.120(12) 0.107(12) 0.089(11) -0.040(10) 0.043(9) -0.015(10)
C26B 0.113(11) 0.115(12) 0.065(9) -0.050(9) 0.012(8) -0.014(9)
C27B 0.155(15) 0.084(11) 0.082(11) -0.029(9) 0.032(10) 0.001(10)
C28B 0.162(16) 0.084(10) 0.099(12) -0.038(10) 0.000(11) 0.009(10)
C29B 0.133(13) 0.070(10) 0.087(11) -0.039(9) 0.019(9) -0.005(9)
C30A 0.115(13) 0.117(14) 0.104(12) -0.053(11) -0.021(10) -0.004(11)
C31A 0.124(14) 0.105(14) 0.124(15) -0.030(13) -0.043(13) -0.003(12)
C32A 0.160(17) 0.105(14) 0.122(15) -0.051(12) -0.031(13) -0.001(12)
C33A 0.164(18) 0.112(13) 0.143(17) -0.034(13) -0.058(15) -0.032(13)
C34A 0.122(14) 0.129(16) 0.125(13) -0.077(14) -0.001(11) -0.009(11)
C35A 0.108(13) 0.093(13) 0.124(16) -0.040(12) -0.033(12) 0.002(10)
C36A 0.086(12) 0.145(18) 0.17(2) -0.095(16) -0.012(13) -0.027(12)
C37A 0.136(15) 0.141(16) 0.111(13) -0.067(13) -0.029(12) 0.005(13)
C38A 0.107(11) 0.097(12) 0.090(11) -0.043(10) 0.002(9) 0.004(9)
C39A 0.184(19) 0.084(12) 0.096(13) -0.029(11) -0.024(13) -0.019(13)
C40A 0.088(11) 0.161(16) 0.066(11) -0.047(11) 0.012(9) -0.011(10)
C41A 0.122(12) 0.126(13) 0.061(9) -0.057(9) 0.019(8) -0.018(10)
C42A 0.092(10) 0.108(12) 0.077(10) -0.042(10) 0.011(8) -0.006(9)
C46B 0.117(11) 0.098(10) 0.081(10) -0.038(9) -0.010(8) 0.010(9)
C47B 0.127(12) 0.109(11) 0.083(10) -0.029(9) -0.002(9) 0.018(9)
C48B 0.147(13) 0.109(11) 0.100(11) -0.054(10) -0.019(10) 0.026(10)
C49B 0.141(12) 0.100(10) 0.084(9) -0.023(8) -0.014(9) -0.008(9)
C50A 0.141(13) 0.086(10) 0.098(11) -0.027(9) 0.010(9) -0.008(9)
C49A 0.149(13) 0.110(11) 0.080(9) -0.033(8) 0.032(9) -0.020(10)
C48A 0.208(17) 0.141(14) 0.084(11) -0.048(10) 0.035(11) -0.024(13)
C47A 0.177(15) 0.122(12) 0.081(10) -0.027(9) 0.009(10) -0.019(11)
C46A 0.133(11) 0.101(10) 0.071(9) -0.016(8) 0.015(8) -0.017(9)
C51A 0.121(11) 0.096(10) 0.076(9) -0.030(8) -0.006(8) 0.003(8)
N30A 0.101(8) 0.112(8) 0.077(7) -0.047(7) -0.007(6) 0.013(7)
C43A 0.119(11) 0.078(9) 0.069(9) -0.021(7) -0.005(8) 0.009(8)
C44A 0.121(11) 0.097(10) 0.079(9) -0.009(8) 0.001(8) 0.003(9)
C45A 0.123(12) 0.123(11) 0.099(11) -0.062(9) -0.018(9) 0.014(9)
C50B 0.104(10) 0.097(10) 0.090(11) -0.029(9) -0.008(9) 0.015(8)
C52A 0.138(17) 0.119(15) 0.091(12) -0.049(12) -0.014(12) 0.046(14)
C60A 0.133(14) 0.120(12) 0.123(12) -0.043(10) -0.028(11) -0.006(12)
C59A 0.160(15) 0.117(13) 0.160(14) -0.072(11) 0.025(12) -0.020(11)
C58A 0.187(18) 0.114(13) 0.174(16) -0.074(12) 0.028(14) -0.008(13)
C57A 0.178(17) 0.117(13) 0.186(17) -0.043(12) -0.004(14) -0.015(13)
C56A 0.136(14) 0.094(11) 0.153(13) -0.038(10) -0.026(12) 0.001(10)
C61A 0.120(12) 0.104(11) 0.124(11) -0.034(10) -0.013(10) 0.010(10)
N32A 0.152(11) 0.080(7) 0.096(8) -0.020(6) -0.025(8) 0.014(8)
C53A 0.132(14) 0.111(12) 0.112(11) -0.029(10) -0.029(11) 0.030(11)
C54A 0.139(14) 0.133(14) 0.143(13) -0.055(11) -0.024(11) -0.016(12)
C55A 0.151(15) 0.120(12) 0.146(14) -0.038(11) -0.037(12) -0.025(12)
C62A 0.134(19) 0.159(18) 0.107(14) -0.044(13) -0.032(14) -0.029(16)
C70A 0.136(15) 0.112(13) 0.155(14) -0.034(11) -0.068(12) 0.018(12)
C69A 0.180(18) 0.119(13) 0.208(18) -0.052(13) -0.078(16) -0.003(14)
C68A 0.159(17) 0.127(14) 0.192(18) -0.006(13) -0.054(16) -0.008(14)
C67A 0.138(15) 0.138(15) 0.178(16) -0.028(13) -0.044(13) 0.015(12)
C66A 0.138(15) 0.116(13) 0.171(15) -0.041(11) -0.015(13) -0.007(12)
C71A 0.166(15) 0.089(11) 0.153(14) -0.020(10) -0.061(13) 0.015(12)
N34A 0.144(12) 0.112(10) 0.106(9) -0.012(8) -0.036(8) 0.015(9)
C63A 0.147(15) 0.122(13) 0.086(11) -0.006(10) -0.012(11) -0.018(13)
C64A 0.183(18) 0.147(15) 0.084(10) -0.011(10) -0.011(12) -0.025(14)
C65A 0.159(17) 0.124(14) 0.133(14) 0.027(12) -0.045(12) -0.032(12)
S1D 0.274(8) 0.125(4) 0.149(5) -0.061(4) 0.105(5) -0.021(4)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
BA1 O7W 2.718(9) . ?
BA1 O6W 2.729(8) . ?
BA1 O3W 2.746(12) . ?
BA1 O12A 2.789(11) . ?
BA1 O1W 2.790(11) . ?
BA1 O1C 2.804(14) . ?
BA1 O2W 2.827(9) . ?
BA1 O4W 2.861(9) . ?
BA1 O5W 2.917(9) . ?
S1C O1C 1.395(13) . ?
S1C O2C 1.541(14) . ?
S1C O3C 1.543(18) . ?
S1C C1C 1.753(18) . ?
F1C C1C 1.254(17) . ?
F2C C1C 1.291(17) . ?
F3C C1C 1.285(17) . ?
O1A N1A 1.22(3) . ?
O2A N1A 1.17(2) . ?
O3A C10A 1.27(2) . ?
O4A C20A 1.234(19) . ?
O5A C30A 1.200(17) . ?
O6A C36A 1.14(2) . ?
O7A C37A 1.208(19) . ?
O8A C38A 1.209(17) . ?
O9A C39A 1.218(18) . ?
O10A C40A 1.196(16) . ?
O11A C41A 1.197(16) . ?
O12A C42A 1.252(16) . ?
O13A C52A 1.30(2) . ?
O14A C62A 1.22(2) . ?
O15A N35A 1.208(16) . ?
O16A N35A 1.249(15) . ?
N1A C1A 1.47(3) . ?
N3A C10A 1.34(3) . ?
N3A C11A 1.404(17) . ?
N3A H3AA 0.8800 . ?
N4A C18A 1.3900 . ?
N4A C19A 1.3900 . ?
C18A C17A 1.3900 . ?
C18A C20A 1.451(18) . ?
C17A C16A 1.3900 . ?
C17A H17A 0.9500 . ?
C16A O1_2 1.376(14) . ?
C16A C15A 1.3900 . ?
C15A C19A 1.3900 . ?
C15A C14A 1.3900 . ?
C19A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
N5A C20A 1.41(2) . ?
N5A C21A 1.426(15) . ?
N5A H5A 0.8800 . ?
N6A C28A 1.3900 . ?
N6A C29A 1.3900 . ?
C28A C27A 1.3900 . ?
C28A C30A 1.449(19) . ?
C27A C26A 1.3900 . ?
C27A H27A 0.9500 . ?
C26A C25A 1.3900 . ?
C26A O1_3 1.406(15) . ?
C25A C29A 1.3900 . ?
C25A C24A 1.3900 . ?
C29A C21A 1.3900 . ?
C21A C22A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
N7A C30A 1.38(2) . ?
N7A C31A 1.46(2) . ?
N7A H7AA 0.8800 . ?
N8A C35A 1.30(2) . ?
N8A C31A 1.31(2) . ?
N9A C35A 1.385(19) . ?
N9A C36A 1.46(2) . ?
N9A H9A 0.8800 . ?
N11A C7B 1.3900 . ?
N11A C8B 1.3900 . ?
C7B N12A 1.333(15) . ?
C7B C6B 1.3900 . ?
C6B C5B 1.3900 . ?
C6B H6B 0.9500 . ?
C5B C4B 1.3900 . ?
C5B H5B 0.9500 . ?
C4B C8B 1.3900 . ?
C4B C3B 1.3900 . ?
C8B N10A 1.3900 . ?
N10A C1B 1.3900 . ?
C1B C2B 1.3900 . ?
C1B C36A 1.521(19) . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B O1_4 1.355(16) . ?
N12A C37A 1.29(2) . ?
N12A H12B 0.8800 . ?
N14A C15B 1.3900 . ?
N14A C16B 1.3900 . ?
C15B N15A 1.383(12) . ?
C15B C14B 1.3900 . ?
C14B C13B 1.3900 . ?
C14B H14B 0.9500 . ?
C13B C12B 1.3900 . ?
C13B H13B 0.9500 . ?
C12B C16B 1.3900 . ?
C12B C11B 1.3900 . ?
C16B N13A 1.3900 . ?
N13A C9B 1.3900 . ?
C9B C10B 1.3900 . ?
C9B C37A 1.50(2) . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B O1_5 1.372(14) . ?
N15A C38A 1.362(19) . ?
N15A H15A 0.8800 . ?
N16A C17B 1.296(16) . ?
N16A N17A 1.361(14) . ?
N17A C20B 1.357(16) . ?
N18A C21B 1.347(16) . ?
N18A C25B 1.347(16) . ?
N19A C26B 1.343(15) . ?
N19A N20A 1.382(15) . ?
N20A C29B 1.267(16) . ?
N21A C39A 1.32(2) . ?
N21A C30B 1.363(13) . ?
N21A H21A 0.8800 . ?
N23A C36B 1.3900 . ?
N23A C37B 1.3900 . ?
C36B C35B 1.3900 . ?
C36B C40A 1.425(17) . ?
C35B C34B 1.3900 . ?
C35B H35B 0.9500 . ?
C34B O1_6 1.378(11) . ?
C34B C33B 1.3900 . ?
C33B C37B 1.3900 . ?
C33B C32B 1.3900 . ?
C37B N22A 1.3900 . ?
N22A C30B 1.3900 . ?
C30B C31B 1.3900 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
N24A C38B 1.316(13) . ?
N24A C40A 1.398(19) . ?
N24A H24B 0.8800 . ?
N26A C44B 1.3900 . ?
N26A C45B 1.3900 . ?
C44B C41A 1.390(16) . ?
C44B C43B 1.3900 . ?
C43B C42B 1.3900 . ?
C43B H43B 0.9500 . ?
C42B O1_7 1.370(13) . ?
C42B C41B 1.3900 . ?
C41B C45B 1.3900 . ?
C41B C40B 1.3900 . ?
C45B N25A 1.3900 . ?
N25A C38B 1.3900 . ?
C38B C39B 1.3900 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
N27A C46B 1.397(17) . ?
N27A C41A 1.421(16) . ?
N27A H27B 0.8800 . ?
N28A C50B 1.300(17) . ?
N28A C46B 1.348(16) . ?
N29A C42A 1.364(17) . ?
N29A C50B 1.399(17) . ?
N29A H29A 0.8800 . ?
N31A C52A 1.33(2) . ?
N31A C50A 1.377(15) . ?
N33A C62A 1.35(2) . ?
N33A C60A 1.405(19) . ?
N33A H33B 0.8800 . ?
N35A C70A 1.49(2) . ?
C1A C2A 1.3900 . ?
C1A C9A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C9A 1.3900 . ?
C5A C6A 1.3900 . ?
C9A N2A 1.3900 . ?
N2A C8A 1.3900 . ?
C8A C7A 1.3900 . ?
C8A C10A 1.48(2) . ?
C7A C6A 1.3900 . ?
C7A H7A 0.9500 . ?
C6A O1_1 1.426(17) . ?
C17B C18B 1.365(18) . ?
C17B C38A 1.524(19) . ?
C18B C19B 1.367(18) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.385(18) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.467(18) . ?
C21B C22B 1.376(19) . ?
C22B C23B 1.39(2) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.35(2) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.351(19) . ?
C24B H24C 0.9500 . ?
C25B C26B 1.52(2) . ?
C26B C27B 1.336(18) . ?
C27B C28B 1.31(2) . ?
C27B H27C 0.9500 . ?
C28B C29B 1.39(2) . ?
C28B H28B 0.9500 . ?
C29B C39A 1.48(2) . ?
C31A C32A 1.39(2) . ?
C32A C33A 1.42(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.37(2) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.36(2) . ?
C34A H34A 0.9500 . ?
C42A C43A 1.446(14) . ?
C46B C47B 1.40(2) . ?
C47B C48B 1.34(2) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.414(19) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.431(19) . ?
C49B H49B 0.9500 . ?
C50A C49A 1.3900 . ?
C50A C51A 1.3900 . ?
C49A C48A 1.3900 . ?
C49A H49A 0.9500 . ?
C48A C47A 1.3900 . ?
C48A H48A 0.9500 . ?
C47A C46A 1.3900 . ?
C47A H47A 0.9500 . ?
C46A C51A 1.3900 . ?
C46A C45A 1.3900 . ?
C51A N30A 1.3900 . ?
N30A C43A 1.3900 . ?
C43A C44A 1.3900 . ?
C44A C45A 1.3900 . ?
C44A H44A 0.9500 . ?
C45A O1_8 1.378(10) . ?
C52A C53A 1.481(19) . ?
C60A C59A 1.3900 . ?
C60A C61A 1.3900 . ?
C59A C58A 1.3900 . ?
C59A H59A 0.9500 . ?
C58A C57A 1.3900 . ?
C58A H58A 0.9500 . ?
C57A C56A 1.3900 . ?
C57A H57A 0.9500 . ?
C56A C61A 1.3900 . ?
C56A C55A 1.3900 . ?
C61A N32A 1.3900 . ?
N32A C53A 1.3900 . ?
C53A C54A 1.3900 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A O1_9 1.366(16) . ?
C62A C63A 1.45(2) . ?
C70A C69A 1.3900 . ?
C70A C71A 1.3900 . ?
C69A C68A 1.3900 . ?
C69A H69A 0.9500 . ?
C68A C67A 1.3900 . ?
C68A H68A 0.9500 . ?
C67A C66A 1.3900 . ?
C67A H67A 0.9500 . ?
C66A C71A 1.3900 . ?
C66A C65A 1.3900 . ?
C71A N34A 1.3900 . ?
N34A C63A 1.3900 . ?
C63A C64A 1.3900 . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9500 . ?
C65A O1_10 1.393(16) . ?
S1D O3D 1.447(17) . ?
S1D O2D 1.451(15) . ?
S1D O1D 1.472(15) . ?
S1D C1D 1.875(18) . ?
F1D C1D 1.339(18) . ?
F2D C1D 1.334(18) . ?
F3D C1D 1.307(18) . ?
CL1_14 C1CL_14 1.750(2) . ?
CL2_14 C1CL_14 1.750(2) . ?
CL3_14 C1CL_14 1.750(2) . ?
C1CL_14 H2_14 1.0000 . ?
CL1_15 C1CL_15 1.750(2) . ?
CL2_15 C1CL_15 1.750(2) . ?
CL3_15 C1CL_15 1.750(2) . ?
C1CL_15 H5_15 1.0000 . ?
CL1_16 C1CL_16 1.750(2) . ?
CL2_16 C1CL_16 1.749(2) . ?
CL3_16 C1CL_16 1.749(2) . ?
C1CL_16 H3_16 1.0000 . ?
CL1_17 C1CL_17 1.750(2) . ?
CL2_17 C1CL_17 1.751(2) . ?
CL3_17 C1CL_17 1.750(2) . ?
C1CL_17 H1_17 1.0000 . ?
CL1_19 C1CL_19 1.750(2) . ?
CL2_19 C1CL_19 1.750(2) . ?
CL3_19 C1CL_19 1.750(2) . ?
C1CL_19 H6_19 1.0000 . ?
CL1_20 C1CL_20 1.750(2) . ?
CL2_20 C1CL_20 1.750(2) . ?
CL3_20 C1CL_20 1.750(2) . ?
C1CL_20 H4_20 1.0000 . ?
O1_1 C1_1 1.4070(11) . ?
C1_1 C2_1 1.5031(11) . ?
C2_1 C4_1 1.5099(11) . ?
C2_1 C3_1 1.5100(11) . ?
O1_2 C1_2 1.4071(11) . ?
C1_2 C2_2 1.5032(11) . ?
C2_2 C4_2 1.5100(10) . ?
C2_2 C3_2 1.5100(11) . ?
O1_3 C1_3 1.4071(11) . ?
C1_3 C2_3 1.5031(11) . ?
C2_3 C4_3 1.5100(11) . ?
C2_3 C3_3 1.5100(11) . ?
O1_4 C1_4 1.4070(11) . ?
C1_4 C2_4 1.5032(11) . ?
C2_4 C4_4 1.5100(11) . ?
C2_4 C3_4 1.5102(11) . ?
O1_5 C1_5 1.4074(11) . ?
C1_5 C2_5 1.5030(11) . ?
C2_5 C3_5 1.5100(11) . ?
C2_5 C4_5 1.5101(11) . ?
O1_6 C1_6 1.4073(11) . ?
C1_6 C2_6 1.5030(11) . ?
C2_6 C4_6 1.5099(11) . ?
C2_6 C3_6 1.5101(11) . ?
O1_7 C1_7 1.4072(11) . ?
C1_7 C2_7 1.5032(11) . ?
C2_7 C4_7 1.5100(11) . ?
C2_7 C3_7 1.5101(11) . ?
O1_8 C1_8 1.4071(11) . ?
C1_8 C2_8 1.5033(11) . ?
C2_8 C4_8 1.5101(11) . ?
C2_8 C3_8 1.5101(11) . ?
O1_9 C1_9 1.4071(11) . ?
C1_9 C2_9 1.5031(11) . ?
C2_9 C4_9 1.5100(11) . ?
C2_9 C3_9 1.5101(11) . ?
O1_10 C1_10 1.4071(11) . ?
C1_10 C2_10 1.5031(11) . ?
C2_10 C4_10 1.5099(11) . ?
C2_10 C3_10 1.5101(11) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7W BA1 O6W 73.2(3) . . ?
O7W BA1 O3W 135.7(3) . . ?
O6W BA1 O3W 88.6(4) . . ?
O7W BA1 O12A 136.8(3) . . ?
O6W BA1 O12A 83.8(3) . . ?
O3W BA1 O12A 77.8(3) . . ?
O7W BA1 O1W 69.5(3) . . ?
O6W BA1 O1W 84.0(3) . . ?
O3W BA1 O1W 68.7(3) . . ?
O12A BA1 O1W 144.5(3) . . ?
O7W BA1 O1C 70.5(3) . . ?
O6W BA1 O1C 99.0(3) . . ?
O3W BA1 O1C 153.6(4) . . ?
O12A BA1 O1C 77.9(4) . . ?
O1W BA1 O1C 137.0(4) . . ?
O7W BA1 O2W 116.6(3) . . ?
O6W BA1 O2W 143.9(3) . . ?
O3W BA1 O2W 59.6(4) . . ?
O12A BA1 O2W 103.6(3) . . ?
O1W BA1 O2W 69.4(3) . . ?
O1C BA1 O2W 117.1(3) . . ?
O7W BA1 O4W 66.0(3) . . ?
O6W BA1 O4W 138.7(3) . . ?
O3W BA1 O4W 125.4(4) . . ?
O12A BA1 O4W 122.5(3) . . ?
O1W BA1 O4W 87.6(3) . . ?
O1C BA1 O4W 62.0(4) . . ?
O2W BA1 O4W 66.2(3) . . ?
O7W BA1 O5W 126.2(3) . . ?
O6W BA1 O5W 142.9(3) . . ?
O3W BA1 O5W 92.6(3) . . ?
O12A BA1 O5W 60.3(2) . . ?
O1W BA1 O5W 130.6(3) . . ?
O1C BA1 O5W 66.2(3) . . ?
O2W BA1 O5W 62.0(3) . . ?
O4W BA1 O5W 66.3(3) . . ?
O1C S1C O2C 106.5(10) . . ?
O1C S1C O3C 119.9(10) . . ?
O2C S1C O3C 90.9(12) . . ?
O1C S1C C1C 119.4(12) . . ?
O2C S1C C1C 104.8(10) . . ?
O3C S1C C1C 109.9(10) . . ?
S1C O1C BA1 135.5(9) . . ?
C42A O12A BA1 146.4(9) . . ?
O2A N1A O1A 124(3) . . ?
O2A N1A C1A 113(3) . . ?
O1A N1A C1A 123(2) . . ?
C10A N3A C11A 126.6(18) . . ?
C10A N3A H3AA 116.7 . . ?
C11A N3A H3AA 116.7 . . ?
C18A N4A C19A 120.0 . . ?
C17A C18A N4A 120.0 . . ?
C17A C18A C20A 119.6(11) . . ?
N4A C18A C20A 120.4(11) . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
O1_2 C16A C15A 117.5(8) . . ?
O1_2 C16A C17A 122.2(8) . . ?
C15A C16A C17A 120.0 . . ?
C19A C15A C16A 120.0 . . ?
C19A C15A C14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C11A C19A C15A 120.0 . . ?
C11A C19A N4A 120.0 . . ?
C15A C19A N4A 120.0 . . ?
C12A C11A C19A 120.0 . . ?
C12A C11A N3A 125.4(9) . . ?
C19A C11A N3A 113.6(10) . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C20A N5A C21A 120.6(13) . . ?
C20A N5A H5A 119.7 . . ?
C21A N5A H5A 119.7 . . ?
C28A N6A C29A 120.0 . . ?
C27A C28A N6A 120.0 . . ?
C27A C28A C30A 120.4(9) . . ?
N6A C28A C30A 119.5(9) . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A O1_3 123.8(8) . . ?
C25A C26A O1_3 116.0(8) . . ?
C29A C25A C26A 120.0 . . ?
C29A C25A C24A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C25A C29A C21A 120.0 . . ?
C25A C29A N6A 120.0 . . ?
C21A C29A N6A 120.0 . . ?
C22A C21A C29A 120.0 . . ?
C22A C21A N5A 125.5(8) . . ?
C29A C21A N5A 114.0(8) . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C30A N7A C31A 129.5(15) . . ?
C30A N7A H7AA 115.2 . . ?
C31A N7A H7AA 115.2 . . ?
C35A N8A C31A 115.7(16) . . ?
C35A N9A C36A 125.3(16) . . ?
C35A N9A H9A 117.4 . . ?
C36A N9A H9A 117.4 . . ?
C7B N11A C8B 120.0 . . ?
N12A C7B C6B 129.7(7) . . ?
N12A C7B N11A 110.3(7) . . ?
C6B C7B N11A 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C4B C8B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C8B C4B C3B 120.0 . . ?
C4B C8B N10A 120.0 . . ?
C4B C8B N11A 120.0 . . ?
N10A C8B N11A 120.0 . . ?
C1B N10A C8B 120.0 . . ?
C2B C1B N10A 120.0 . . ?
C2B C1B C36A 125.4(11) . . ?
N10A C1B C36A 114.6(11) . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
O1_4 C3B C2B 120.5(8) . . ?
O1_4 C3B C4B 119.5(8) . . ?
C2B C3B C4B 120.0 . . ?
C37A N12A C7B 124.2(12) . . ?
C37A N12A H12B 117.9 . . ?
C7B N12A H12B 117.9 . . ?
C15B N14A C16B 120.0 . . ?
N15A C15B C14B 133.9(8) . . ?
N15A C15B N14A 106.1(8) . . ?
C14B C15B N14A 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C12B C16B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C16B C12B C11B 120.0 . . ?
N13A C16B C12B 120.0 . . ?
N13A C16B N14A 120.0 . . ?
C12B C16B N14A 120.0 . . ?
C16B N13A C9B 120.0 . . ?
C10B C9B N13A 120.0 . . ?
C10B C9B C37A 125.9(9) . . ?
N13A C9B C37A 113.9(9) . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
O1_5 C11B C10B 120.5(7) . . ?
O1_5 C11B C12B 119.5(7) . . ?
C10B C11B C12B 120.0 . . ?
C38A N15A C15B 122.9(13) . . ?
C38A N15A H15A 118.6 . . ?
C15B N15A H15A 118.6 . . ?
C17B N16A N17A 117.7(11) . . ?
C20B N17A N16A 121.5(11) . . ?
C21B N18A C25B 117.8(10) . . ?
C26B N19A N20A 116.7(11) . . ?
C29B N20A N19A 121.9(11) . . ?
C39A N21A C30B 124.0(13) . . ?
C39A N21A H21A 118.0 . . ?
C30B N21A H21A 118.0 . . ?
C36B N23A C37B 120.0 . . ?
N23A C36B C35B 120.0 . . ?
N23A C36B C40A 114.9(9) . . ?
C35B C36B C40A 125.0(9) . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
O1_6 C34B C33B 120.5(6) . . ?
O1_6 C34B C35B 119.5(6) . . ?
C33B C34B C35B 120.0 . . ?
C37B C33B C34B 120.0 . . ?
C37B C33B C32B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
N22A C37B C33B 120.0 . . ?
N22A C37B N23A 120.0 . . ?
C33B C37B N23A 120.0 . . ?
C30B N22A C37B 120.0 . . ?
N21A C30B N22A 106.6(8) . . ?
N21A C30B C31B 133.0(8) . . ?
N22A C30B C31B 120.0 . . ?
C32B C31B C30B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C38B N24A C40A 122.1(11) . . ?
C38B N24A H24B 119.0 . . ?
C40A N24A H24B 119.0 . . ?
C44B N26A C45B 120.0 . . ?
C41A C44B N26A 117.6(7) . . ?
C41A C44B C43B 122.4(7) . . ?
N26A C44B C43B 120.0 . . ?
C42B C43B C44B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
O1_7 C42B C43B 122.3(6) . . ?
O1_7 C42B C41B 117.7(6) . . ?
C43B C42B C41B 120.0 . . ?
C42B C41B C45B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C45B C41B C40B 120.0 . . ?
N25A C45B C41B 120.0 . . ?
N25A C45B N26A 120.0 . . ?
C41B C45B N26A 120.0 . . ?
C38B N25A C45B 120.0 . . ?
N24A C38B N25A 109.0(7) . . ?
N24A C38B C39B 130.9(7) . . ?
N25A C38B C39B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C46B N27A C41A 126.4(13) . . ?
C46B N27A H27B 116.8 . . ?
C41A N27A H27B 116.8 . . ?
C50B N28A C46B 117.2(13) . . ?
C42A N29A C50B 130.5(12) . . ?
C42A N29A H29A 114.7 . . ?
C50B N29A H29A 114.7 . . ?
C52A N31A C50A 123.2(13) . . ?
C62A N33A C60A 129.6(15) . . ?
C62A N33A H33B 115.2 . . ?
C60A N33A H33B 115.2 . . ?
O15A N35A O16A 123(2) . . ?
O15A N35A C70A 123.0(17) . . ?
O16A N35A C70A 114.0(19) . . ?
C2A C1A C9A 120.0 . . ?
C2A C1A N1A 115.8(14) . . ?
C9A C1A N1A 121.7(13) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C9A C5A C4A 120.0 . . ?
C9A C5A C6A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C5A C9A N2A 120.0 . . ?
C5A C9A C1A 120.0 . . ?
N2A C9A C1A 120.0 . . ?
C9A N2A C8A 120.0 . . ?
C7A C8A N2A 120.0 . . ?
C7A C8A C10A 125.0(15) . . ?
N2A C8A C10A 114.6(15) . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A O1_1 117.0(10) . . ?
C5A C6A O1_1 122.8(10) . . ?
F1C C1C F3C 118.6(18) . . ?
F1C C1C F2C 111.9(17) . . ?
F3C C1C F2C 114.2(18) . . ?
F1C C1C S1C 100.8(14) . . ?
F3C C1C S1C 106.5(16) . . ?
F2C C1C S1C 102.1(16) . . ?
O3A C10A N3A 125(2) . . ?
O3A C10A C8A 118(2) . . ?
N3A C10A C8A 117(2) . . ?
N16A C17B C18B 124.2(12) . . ?
N16A C17B C38A 114.3(13) . . ?
C18B C17B C38A 121.3(15) . . ?
C17B C18B C19B 118.9(14) . . ?
C17B C18B H18B 120.5 . . ?
C19B C18B H18B 120.5 . . ?
C18B C19B C20B 117.6(13) . . ?
C18B C19B H19B 121.2 . . ?
C20B C19B H19B 121.2 . . ?
O4A C20A N5A 125.2(16) . . ?
O4A C20A C18A 119.0(17) . . ?
N5A C20A C18A 115.5(16) . . ?
N17A C20B C19B 120.0(12) . . ?
N17A C20B C21B 115.5(12) . . ?
C19B C20B C21B 124.5(12) . . ?
N18A C21B C22B 122.4(13) . . ?
N18A C21B C20B 118.0(11) . . ?
C22B C21B C20B 119.1(14) . . ?
C21B C22B C23B 117.7(15) . . ?
C21B C22B H22B 121.1 . . ?
C23B C22B H22B 121.1 . . ?
C24B C23B C22B 119.0(13) . . ?
C24B C23B H23B 120.5 . . ?
C22B C23B H23B 120.5 . . ?
C25B C24B C23B 120.4(15) . . ?
C25B C24B H24C 119.8 . . ?
C23B C24B H24C 119.8 . . ?
N18A C25B C24B 122.0(14) . . ?
N18A C25B C26B 116.4(12) . . ?
C24B C25B C26B 121.5(14) . . ?
C27B C26B N19A 123.0(14) . . ?
C27B C26B C25B 123.5(13) . . ?
N19A C26B C25B 113.4(13) . . ?
C28B C27B C26B 117.4(14) . . ?
C28B C27B H27C 121.3 . . ?
C26B C27B H27C 121.3 . . ?
C27B C28B C29B 121.7(14) . . ?
C27B C28B H28B 119.2 . . ?
C29B C28B H28B 119.2 . . ?
N20A C29B C28B 119.1(14) . . ?
N20A C29B C39A 116.4(14) . . ?
C28B C29B C39A 124.5(15) . . ?
O5A C30A N7A 126.7(18) . . ?
O5A C30A C28A 119.5(15) . . ?
N7A C30A C28A 113.7(15) . . ?
N8A C31A C32A 128(2) . . ?
N8A C31A N7A 111.5(16) . . ?
C32A C31A N7A 120(2) . . ?
C31A C32A C33A 111.5(18) . . ?
C31A C32A H32A 124.2 . . ?
C33A C32A H32A 124.2 . . ?
C34A C33A C32A 122.9(18) . . ?
C34A C33A H33A 118.6 . . ?
C32A C33A H33A 118.6 . . ?
C35A C34A C33A 115.7(19) . . ?
C35A C34A H34A 122.2 . . ?
C33A C34A H34A 122.2 . . ?
N8A C35A C34A 126.5(17) . . ?
N8A C35A N9A 112.2(16) . . ?
C34A C35A N9A 121(2) . . ?
O6A C36A N9A 130.4(18) . . ?
O6A C36A C1B 121(2) . . ?
N9A C36A C1B 108.5(18) . . ?
O7A C37A N12A 129.8(18) . . ?
O7A C37A C9B 116.0(17) . . ?
N12A C37A C9B 113.8(15) . . ?
O8A C38A N15A 125.5(13) . . ?
O8A C38A C17B 123.3(15) . . ?
N15A C38A C17B 111.2(15) . . ?
O9A C39A N21A 125.7(17) . . ?
O9A C39A C29B 120.5(19) . . ?
N21A C39A C29B 113.8(15) . . ?
O10A C40A N24A 124.8(15) . . ?
O10A C40A C36B 118.7(17) . . ?
N24A C40A C36B 116.5(13) . . ?
O11A C41A C44B 120.7(11) . . ?
O11A C41A N27A 123.4(14) . . ?
C44B C41A N27A 115.2(14) . . ?
O12A C42A N29A 125.3(12) . . ?
O12A C42A C43A 119.7(13) . . ?
N29A C42A C43A 114.8(14) . . ?
N28A C46B N27A 112.3(13) . . ?
N28A C46B C47B 122.5(15) . . ?
N27A C46B C47B 125.1(13) . . ?
C48B C47B C46B 121.2(15) . . ?
C48B C47B H47B 119.4 . . ?
C46B C47B H47B 119.4 . . ?
C47B C48B C49B 117.2(15) . . ?
C47B C48B H48B 121.4 . . ?
C49B C48B H48B 121.4 . . ?
C48B C49B C50B 117.6(15) . . ?
C48B C49B H49B 121.2 . . ?
C50B C49B H49B 121.2 . . ?
N31A C50A C49A 124.3(7) . . ?
N31A C50A C51A 115.7(7) . . ?
C49A C50A C51A 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C51A C46A C47A 120.0 . . ?
C51A C46A C45A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
N30A C51A C46A 120.0 . . ?
N30A C51A C50A 120.0 . . ?
C46A C51A C50A 120.0 . . ?
C43A N30A C51A 120.0 . . ?
N30A C43A C44A 120.0 . . ?
N30A C43A C42A 113.2(9) . . ?
C44A C43A C42A 126.4(9) . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
O1_8 C45A C44A 119.5(6) . . ?
O1_8 C45A C46A 120.4(6) . . ?
C44A C45A C46A 120.0 . . ?
N28A C50B N29A 120.6(13) . . ?
N28A C50B C49B 123.9(14) . . ?
N29A C50B C49B 115.4(14) . . ?
O13A C52A N31A 126.7(16) . . ?
O13A C52A C53A 110(2) . . ?
N31A C52A C53A 123.3(19) . . ?
C59A C60A C61A 120.0 . . ?
C59A C60A N33A 120.0(9) . . ?
C61A C60A N33A 119.6(9) . . ?
C58A C59A C60A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C61A C56A C57A 120.0 . . ?
C61A C56A C55A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C56A C61A N32A 120.0 . . ?
C56A C61A C60A 120.0 . . ?
N32A C61A C60A 120.0 . . ?
C61A N32A C53A 120.0 . . ?
C54A C53A N32A 120.0 . . ?
C54A C53A C52A 126.7(13) . . ?
N32A C53A C52A 113.2(13) . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
O1_9 C55A C54A 119.9(9) . . ?
O1_9 C55A C56A 120.1(9) . . ?
C54A C55A C56A 120.0 . . ?
O14A C62A N33A 125(2) . . ?
O14A C62A C63A 116(2) . . ?
N33A C62A C63A 119(2) . . ?
C69A C70A C71A 120.0 . . ?
C69A C70A N35A 117.4(10) . . ?
C71A C70A N35A 122.6(10) . . ?
C68A C69A C70A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C67A C66A C71A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C71A C66A C65A 120.0 . . ?
N34A C71A C66A 120.0 . . ?
N34A C71A C70A 120.0 . . ?
C66A C71A C70A 120.0 . . ?
C71A N34A C63A 120.0 . . ?
C64A C63A N34A 120.0 . . ?
C64A C63A C62A 121.4(14) . . ?
N34A C63A C62A 118.6(14) . . ?
C63A C64A C65A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A O1_10 122.8(9) . . ?
C66A C65A O1_10 117.1(9) . . ?
O3D S1D O2D 112.5(10) . . ?
O3D S1D O1D 110.6(9) . . ?
O2D S1D O1D 113.5(9) . . ?
O3D S1D C1D 108.0(11) . . ?
O2D S1D C1D 105.0(11) . . ?
O1D S1D C1D 106.9(12) . . ?
F3D C1D F2D 112(3) . . ?
F3D C1D F1D 117(3) . . ?
F2D C1D F1D 107(2) . . ?
F3D C1D S1D 102.2(19) . . ?
F2D C1D S1D 109.7(18) . . ?
F1D C1D S1D 108.0(19) . . ?
CL3_14 C1CL_14 CL1_14 109.6(8) . . ?
CL3_14 C1CL_14 CL2_14 110.6(8) . . ?
CL1_14 C1CL_14 CL2_14 105.6(8) . . ?
CL3_14 C1CL_14 H2_14 110.3 . . ?
CL1_14 C1CL_14 H2_14 110.3 . . ?
CL2_14 C1CL_14 H2_14 110.3 . . ?
CL3_15 C1CL_15 CL2_15 111.3(11) . . ?
CL3_15 C1CL_15 CL1_15 106.8(10) . . ?
CL2_15 C1CL_15 CL1_15 109.6(11) . . ?
CL3_15 C1CL_15 H5_15 109.7 . . ?
CL2_15 C1CL_15 H5_15 109.7 . . ?
CL1_15 C1CL_15 H5_15 109.7 . . ?
CL3_16 C1CL_16 CL2_16 108.1(9) . . ?
CL3_16 C1CL_16 CL1_16 111.8(9) . . ?
CL2_16 C1CL_16 CL1_16 107.9(9) . . ?
CL3_16 C1CL_16 H3_16 109.6 . . ?
CL2_16 C1CL_16 H3_16 109.6 . . ?
CL1_16 C1CL_16 H3_16 109.6 . . ?
CL3_17 C1CL_17 CL1_17 113.1(7) . . ?
CL3_17 C1CL_17 CL2_17 104.6(6) . . ?
CL1_17 C1CL_17 CL2_17 107.5(5) . . ?
CL3_17 C1CL_17 H1_17 110.5 . . ?
CL1_17 C1CL_17 H1_17 110.5 . . ?
CL2_17 C1CL_17 H1_17 110.5 . . ?
CL2_19 C1CL_19 CL3_19 106.2(9) . . ?
CL2_19 C1CL_19 CL1_19 111.4(10) . . ?
CL3_19 C1CL_19 CL1_19 109.7(11) . . ?
CL2_19 C1CL_19 H6_19 109.8 . . ?
CL3_19 C1CL_19 H6_19 109.8 . . ?
CL1_19 C1CL_19 H6_19 109.8 . . ?
CL2_20 C1CL_20 CL1_20 109.4(9) . . ?
CL2_20 C1CL_20 CL3_20 113.0(10) . . ?
CL1_20 C1CL_20 CL3_20 105.0(9) . . ?
CL2_20 C1CL_20 H4_20 109.7 . . ?
CL1_20 C1CL_20 H4_20 109.7 . . ?
CL3_20 C1CL_20 H4_20 109.7 . . ?
C1_1 O1_1 C6A 121.9(15) . . ?
O1_1 C1_1 C2_1 105.6(16) . . ?
C1_1 C2_1 C4_1 113(2) . . ?
C1_1 C2_1 C3_1 110(2) . . ?
C4_1 C2_1 C3_1 113(3) . . ?
C16A O1_2 C1_2 121.0(11) . . ?
O1_2 C1_2 C2_2 110.4(12) . . ?
C1_2 C2_2 C4_2 111.1(16) . . ?
C1_2 C2_2 C3_2 110.8(14) . . ?
C4_2 C2_2 C3_2 115.8(17) . . ?
C26A O1_3 C1_3 118.4(13) . . ?
O1_3 C1_3 C2_3 101.5(14) . . ?
C1_3 C2_3 C4_3 115(2) . . ?
C1_3 C2_3 C3_3 104.9(18) . . ?
C4_3 C2_3 C3_3 111(2) . . ?
C3B O1_4 C1_4 123.7(14) . . ?
O1_4 C1_4 C2_4 107.5(17) . . ?
C1_4 C2_4 C4_4 107(2) . . ?
C1_4 C2_4 C3_4 103(2) . . ?
C4_4 C2_4 C3_4 118(2) . . ?
C11B O1_5 C1_5 120.0(11) . . ?
O1_5 C1_5 C2_5 108.8(13) . . ?
C1_5 C2_5 C3_5 108.9(16) . . ?
C1_5 C2_5 C4_5 107.0(14) . . ?
C3_5 C2_5 C4_5 112.6(17) . . ?
C34B O1_6 C1_6 120.7(9) . . ?
O1_6 C1_6 C2_6 110.1(11) . . ?
C1_6 C2_6 C4_6 111.5(17) . . ?
C1_6 C2_6 C3_6 112.5(13) . . ?
C4_6 C2_6 C3_6 110.9(19) . . ?
C42B O1_7 C1_7 120.5(11) . . ?
O1_7 C1_7 C2_7 106.9(13) . . ?
C1_7 C2_7 C4_7 114(2) . . ?
C1_7 C2_7 C3_7 110.3(16) . . ?
C4_7 C2_7 C3_7 115(2) . . ?
C45A O1_8 C1_8 122.9(9) . . ?
O1_8 C1_8 C2_8 107.4(10) . . ?
C1_8 C2_8 C4_8 111.5(12) . . ?
C1_8 C2_8 C3_8 108.4(13) . . ?
C4_8 C2_8 C3_8 113.4(15) . . ?
C55A O1_9 C1_9 120.5(13) . . ?
O1_9 C1_9 C2_9 107.7(14) . . ?
C1_9 C2_9 C4_9 107(2) . . ?
C1_9 C2_9 C3_9 109.8(18) . . ?
C4_9 C2_9 C3_9 103(2) . . ?
C65A O1_10 C1_10 120.7(13) . . ?
O1_10 C1_10 C2_10 115.4(16) . . ?
C1_10 C2_10 C4_10 112(2) . . ?
C1_10 C2_10 C3_10 112.7(18) . . ?
C4_10 C2_10 C3_10 101(2) . . ?
_refine_diff_density_max 1.578
_refine_diff_density_min -1.048
_refine_diff_density_rms 0.097
_shelx_res_file
;
TITL ba_a.res in P-1
ba_a_sq.res created by SHELXL-2016/4 at 17:54:56 on 07-Jun-2017
REM Old TITL ba in P-1
REM SHELXT solution in P-1
REM R1 0.314, Rweak 0.036, Alpha 0.227, Orientation as input
REM Formula found by SHELXT: C172 N44 O53 Ba
CELL 1.54178 21.682 23.7632 26.0862 70.405 78.648 75.477
ZERR 2 0.0006 0.0009 0.0007 0.003 0.002 0.003
LATT 1
SFAC C H N O Ba Cl S F
UNIT 338 342 70 78 2 36 4 12
DFIX_IBU 1.503 0.001 C1 C2
DFIX_IBU 1.51 0.001 C2 C3 C2 C4
DFIX_IBU 1.407 0.001 O1 C1
DFIX_CL 1.75 0.002 c1cl cl1 c1cl cl2 c1cl cl3
DFIX 1.8 S1C C1C S1D C1D
DFIX 1.3 F3C C1C F1C C1C F2C C1C
DFIX 2.13 F3C F1C
DFIX 2.13 F1C F2C
DFIX 2.13 F2C F3C
DFIX 1.45 S1C O2C
DFIX 1.3 F1D C1D F2D C1D F3D C1D
DFIX 1.24 O16A N35A O15A N35A
DELU N26A > C40B
SIMU 0.04 0.08 1.7 N23A > C32B
SIMU 0.04 0.08 1.7 C70A > C65A
SIMU 0.04 0.08 1.7 C60A > C55A
SIMU 0.04 0.08 1.7 C50A > C45A
SIMU 0.04 0.08 1.7 N28A C46B > C49B C50B
SIMU 0.04 0.08 1.7 N14A > C11B
SIMU 0.04 0.08 1.7 N11A > C3B
SIMU 0.04 0.08 1.7 N6A > C24A
SIMU 0.04 0.08 1.7 N4A > C14A
SIMU 0.04 0.08 1.7 C1A > C6A
size 0.2 0.07 0.02
L.S. 5 0 497
PLAN 20
TEMP -173
acta
BOND $H
FMAP 2
SHEL 90 1
REM
REM
REM
ABIN
ACTA
WGHT 0.100000
FVAR 0.11636
BA1 5 0.327258 0.382719 0.686603 11.00000 0.10577 0.09764 =
0.07289 -0.03698 0.01428 -0.00247
S1C 7 0.417640 0.470273 0.741655 11.00000 0.41039 0.21375 =
0.14225 -0.09546 0.13086 -0.18231
F1C 8 0.359418 0.568481 0.704317 11.00000 0.16862
F2C 8 0.311845 0.513676 0.774517 11.00000 0.25371
F3C 8 0.387497 0.552002 0.784823 11.00000 0.28064
O1A 4 -0.014150 0.404881 0.638758 11.00000 0.17294 0.26369 =
0.16785 -0.12175 -0.00888 0.00549
O1C 4 0.410620 0.448315 0.700245 11.00000 0.16847 0.18782 =
0.20175 -0.15502 0.00417 0.00987
O1W 4 0.227324 0.406184 0.624658 11.00000 0.12942 0.12626 =
0.11923 -0.05073 -0.00878 -0.01002
O2A 4 -0.064049 0.425211 0.710733 11.00000 0.13178 0.27679 =
0.14471 -0.07582 -0.00705 -0.02091
O2C 4 0.483715 0.488633 0.726683 11.00000 0.19297
O2W 4 0.366658 0.326663 0.602343 11.00000 0.11069 0.14085 =
0.10125 -0.04885 0.02059 -0.01006
O3A 4 0.141342 0.498808 0.441369 11.00000 0.15762 0.19010 =
0.12520 -0.06094 -0.02937 -0.02049
O3C 4 0.437186 0.425144 0.796891 11.00000 0.19314
O3W 4 0.288969 0.277392 0.696637 11.00000 0.11052 0.13627 =
0.23513 -0.06498 -0.04684 -0.00993
O4A 4 0.151063 0.221931 0.743671 11.00000 0.17205 0.14577 =
0.13921 -0.06792 -0.01364 0.02941
O4W 4 0.395010 0.452502 0.590383 11.00000 0.11924 0.12061 =
0.08651 -0.03062 0.00981 -0.01728
O5A 4 0.056724 0.601633 0.671895 11.00000 0.14870 0.10954 =
0.16748 -0.07953 -0.03719 0.02150
O5W 4 0.462823 0.328020 0.667908 11.00000 0.12109 0.09969 =
0.07362 -0.04268 0.01913 0.00217
O6A 4 0.288116 0.571622 0.393819 11.00000 0.18562 0.12872 =
0.11547 -0.02166 -0.01717 -0.03176
O6W 4 0.230373 0.402166 0.766925 11.00000 0.12222 0.11463 =
0.07266 -0.02280 0.03006 0.01389
O7A 4 0.440447 0.124001 0.523177 11.00000 0.16916 0.14218 =
0.14604 -0.10542 0.00696 -0.01292
O7W 4 0.274672 0.503802 0.655657 11.00000 0.12812 0.10314 =
0.08418 -0.03040 -0.00281 0.00160
O8A 4 0.222001 0.100836 0.897063 11.00000 0.14184 0.08628 =
0.10704 -0.01701 0.00770 0.00428
O9A 4 0.150273 0.715456 0.668174 11.00000 0.18898 0.10644 =
0.09609 -0.01936 0.03223 -0.01145
O10A 4 0.461574 0.577518 0.387441 11.00000 0.12389 0.14804 =
0.06946 -0.02854 0.01900 -0.02617
O11A 4 0.542174 0.143414 0.592203 11.00000 0.12340 0.11524 =
0.11077 -0.07675 0.01670 0.00118
O12A 4 0.389135 0.299282 0.774145 11.00000 0.09600 0.10609 =
0.08804 -0.04510 0.02319 0.00333
O13A 4 0.231107 0.062605 1.033526 11.00000 0.15371 0.11751 =
0.13490 -0.04475 0.01315 -0.00863
O14A 4 0.594074 -0.039920 0.864943 11.00000 0.13654 0.18324 =
0.14791 -0.08539 0.02025 -0.00185
O15A 4 0.446449 0.117737 0.990613 11.00000 0.18429 0.17233 =
0.20880 -0.08501 -0.05608 0.02092
O16A 4 0.435860 0.212096 0.985502 11.00000 0.15127 0.18342 =
0.26046 -0.13047 -0.04636 0.01240
N1A 3 -0.041752 0.440459 0.664603 11.00000 0.17729 0.26753 =
0.12017 -0.04819 -0.02250 -0.07796
N3A 3 0.129656 0.422040 0.523266 11.00000 0.15126 0.16274 =
0.14647 -0.08191 -0.05652 0.01249
AFIX 43
H3AA 2 0.110255 0.414549 0.557120 11.00000 -1.20000
AFIX 116
N4A 3 0.156737 0.321201 0.606019 11.00000 0.10971 0.15266 =
0.12851 -0.08622 -0.00193 -0.02544
C18A 1 0.164854 0.267996 0.649781 11.00000 0.11958 0.14217 =
0.12664 -0.04967 -0.00715 -0.02784
C17A 1 0.196280 0.213046 0.640387 11.00000 0.11170 0.11076 =
0.12780 -0.06504 -0.00812 -0.00242
AFIX 43
H17A 2 0.201827 0.176683 0.670297 11.00000 -1.20000
AFIX 115
C16A 1 0.219590 0.211300 0.587232 11.00000 0.10994 0.14933 =
0.17078 -0.09678 -0.01532 0.01660
C15A 1 0.211474 0.264504 0.543469 11.00000 0.09661 0.17367 =
0.13667 -0.08372 -0.01907 -0.01156
C19A 1 0.180048 0.319455 0.552862 11.00000 0.12108 0.13930 =
0.15709 -0.10237 -0.01270 -0.01959
C11A 1 0.171930 0.372661 0.509102 11.00000 0.14091 0.12861 =
0.14761 -0.07344 -0.01397 -0.01745
C12A 1 0.195239 0.370917 0.455946 11.00000 0.13253 0.19582 =
0.14339 -0.08512 -0.02765 -0.02550
AFIX 43
H12A 2 0.189691 0.407280 0.426037 11.00000 -1.20000
AFIX 115
C13A 1 0.226665 0.315967 0.446551 11.00000 0.12490 0.22373 =
0.14188 -0.11623 -0.03277 -0.00412
AFIX 43
H13A 2 0.242596 0.314775 0.410221 11.00000 -1.20000
AFIX 115
C14A 1 0.234783 0.262762 0.490312 11.00000 0.11325 0.21642 =
0.13822 -0.08736 -0.01656 -0.03834
AFIX 43
H14A 2 0.256261 0.225206 0.483890 11.00000 -1.20000
AFIX 0
N5A 3 0.112368 0.327545 0.711119 11.00000 0.11909 0.13390 =
0.13149 -0.08172 0.00198 0.01300
AFIX 43
H5A 2 0.115194 0.360222 0.682774 11.00000 -1.20000
AFIX 116
N6A 3 0.076623 0.441036 0.718201 11.00000 0.09853 0.13429 =
0.11096 -0.06148 -0.01706 0.01544
C28A 1 0.055769 0.501152 0.718725 11.00000 0.08702 0.16765 =
0.12412 -0.09580 -0.02258 0.01155
C27A 1 0.016471 0.514296 0.763929 11.00000 0.11646 0.16769 =
0.14527 -0.10840 -0.03408 0.02547
AFIX 43
H27A 2 0.002218 0.555382 0.764286 11.00000 -1.20000
AFIX 115
C26A 1 -0.001973 0.467324 0.808609 11.00000 0.11520 0.21593 =
0.10183 -0.10050 0.01695 -0.01469
C25A 1 0.018880 0.407207 0.808086 11.00000 0.13045 0.17798 =
0.12302 -0.08197 -0.01504 0.00115
C29A 1 0.058179 0.394063 0.762883 11.00000 0.10821 0.16480 =
0.11601 -0.08850 -0.01838 0.00643
C21A 1 0.079034 0.333948 0.762357 11.00000 0.12219 0.13644 =
0.11909 -0.07105 0.01849 -0.00539
C22A 1 0.060590 0.286975 0.807036 11.00000 0.11142 0.17506 =
0.16424 -0.07285 0.00533 -0.02450
AFIX 43
H22A 2 0.074844 0.245888 0.806678 11.00000 -1.20000
AFIX 115
C23A 1 0.021292 0.300117 0.852241 11.00000 0.12930 0.20717 =
0.14471 -0.07002 0.02152 -0.03064
AFIX 43
H23A 2 0.008687 0.268013 0.882777 11.00000 -1.20000
AFIX 115
C24A 1 0.000437 0.360232 0.852766 11.00000 0.13473 0.20962 =
0.11312 -0.07201 0.01656 -0.02118
AFIX 43
H24A 2 -0.026421 0.369214 0.883661 11.00000 -1.20000
AFIX 0
N7A 3 0.123443 0.528811 0.635091 11.00000 0.10718 0.10091 =
0.14087 -0.07989 -0.02660 0.02296
AFIX 43
H7AA 2 0.136964 0.489019 0.644046 11.00000 -1.20000
AFIX 0
N8A 3 0.191858 0.526980 0.556320 11.00000 0.12583 0.11601 =
0.09753 -0.05736 -0.00519 0.01265
N9A 3 0.261917 0.512665 0.484701 11.00000 0.11069 0.11597 =
0.10573 -0.05299 -0.00505 0.00555
AFIX 43
H9A 2 0.273233 0.475261 0.506151 11.00000 -1.20000
AFIX 116
N11A 3 0.360764 0.307733 0.503387 11.00000 0.10341 0.13443 =
0.09161 -0.06408 0.00632 -0.01206
C7B 1 0.389714 0.250383 0.498147 11.00000 0.09678 0.13990 =
0.13864 -0.09513 -0.00319 -0.00320
C6B 1 0.415117 0.243907 0.446717 11.00000 0.11921 0.15535 =
0.10696 -0.09154 0.02841 -0.01377
AFIX 43
H6B 2 0.434902 0.204710 0.443136 11.00000 -1.20000
AFIX 115
C5B 1 0.411570 0.294780 0.400526 11.00000 0.15855 0.20310 =
0.07808 -0.08861 0.01864 -0.03903
AFIX 43
H5B 2 0.428932 0.290353 0.365376 11.00000 -1.20000
AFIX 115
C4B 1 0.382621 0.352130 0.405765 11.00000 0.12570 0.15896 =
0.10392 -0.08234 0.03080 -0.03586
C8B 1 0.357218 0.358608 0.457195 11.00000 0.11780 0.18469 =
0.07055 -0.07149 0.00095 -0.04843
N10A 3 0.328268 0.415956 0.462437 11.00000 0.12143 0.12514 =
0.12246 -0.08225 0.00754 -0.01381
C1B 1 0.324721 0.466830 0.416247 11.00000 0.13003 0.16841 =
0.09363 -0.02559 -0.02044 -0.05129
C2B 1 0.350123 0.460355 0.364816 11.00000 0.13944 0.20242 =
0.07747 -0.05864 0.01957 -0.04233
AFIX 43
H2B 2 0.347699 0.495126 0.333247 11.00000 -1.20000
AFIX 115
C3B 1 0.379073 0.403006 0.359575 11.00000 0.14995 0.21414 =
0.08934 -0.09907 0.03681 -0.03107
AFIX 0
N12A 3 0.388795 0.208386 0.547213 11.00000 0.12321 0.11579 =
0.10438 -0.07320 0.01820 0.01439
AFIX 43
H12B 2 0.372952 0.220817 0.576216 11.00000 -1.20000
AFIX 116
N14A 3 0.313069 0.148625 0.738521 11.00000 0.12681 0.10197 =
0.13352 -0.07289 -0.00093 0.00068
C15B 1 0.296674 0.118549 0.793480 11.00000 0.12636 0.11892 =
0.09771 -0.04474 0.00303 0.01031
C14B 1 0.315753 0.055602 0.813509 11.00000 0.14481 0.09190 =
0.11811 -0.02019 -0.01222 0.00678
AFIX 43
H14B 2 0.304548 0.035047 0.851071 11.00000 -1.20000
AFIX 115
C13B 1 0.351225 0.022732 0.778580 11.00000 0.12942 0.11023 =
0.15572 -0.07852 -0.00508 0.03440
AFIX 43
H13B 2 0.364264 -0.020289 0.792269 11.00000 -1.20000
AFIX 115
C12B 1 0.367620 0.052808 0.723621 11.00000 0.13792 0.12991 =
0.12818 -0.07849 0.01557 -0.01068
C16B 1 0.348542 0.115754 0.703591 11.00000 0.12166 0.09103 =
0.14358 -0.05859 -0.02279 0.01146
N13A 3 0.364935 0.145833 0.648633 11.00000 0.11528 0.11386 =
0.12075 -0.06437 -0.01023 0.00154
C9B 1 0.400408 0.112964 0.613703 11.00000 0.11669 0.11380 =
0.16330 -0.08553 -0.02323 0.01159
C10B 1 0.419487 0.050018 0.633731 11.00000 0.14319 0.10593 =
0.16316 -0.06778 -0.00802 -0.02440
AFIX 43
H10B 2 0.443731 0.027554 0.609857 11.00000 -1.20000
AFIX 115
C11B 1 0.403093 0.019940 0.688689 11.00000 0.14722 0.10386 =
0.17152 -0.04917 -0.02233 -0.00487
AFIX 0
N15A 3 0.264036 0.163389 0.817271 11.00000 0.13872 0.11108 =
0.09658 -0.06221 0.01960 0.01031
AFIX 43
H15A 2 0.266004 0.201595 0.799005 11.00000 -1.20000
AFIX 0
N16A 3 0.209724 0.258721 0.845695 11.00000 0.11327 0.07897 =
0.08956 -0.03331 0.00455 0.01033
N17A 3 0.184292 0.312489 0.856762 11.00000 0.12457 0.10862 =
0.06328 -0.02996 -0.00192 -0.02051
N18A 3 0.134999 0.423927 0.867846 11.00000 0.09242 0.08930 =
0.06667 -0.02663 0.01934 0.00183
N19A 3 0.168775 0.516937 0.784291 11.00000 0.09225 0.10110 =
0.06996 -0.03253 0.00969 -0.00176
N20A 3 0.184504 0.563236 0.738251 11.00000 0.12197 0.10326 =
0.07869 -0.04065 0.01828 -0.01722
N21A 3 0.234725 0.641701 0.654536 11.00000 0.13420 0.12020 =
0.06816 -0.02289 0.02252 0.00795
AFIX 43
H21A 2 0.256722 0.605526 0.670679 11.00000 -1.20000
AFIX 116
N23A 3 0.362378 0.598649 0.503507 11.00000 0.09491 0.08918 =
0.10258 -0.01949 -0.01202 -0.01274
C36B 1 0.387913 0.614436 0.448573 11.00000 0.10515 0.12577 =
0.04550 -0.00327 0.02071 -0.02854
C35B 1 0.373647 0.674478 0.415573 11.00000 0.13558 0.11063 =
0.07379 -0.00442 -0.00338 -0.04309
AFIX 43
H35B 2 0.391099 0.685268 0.378028 11.00000 -1.20000
AFIX 115
C34B 1 0.333845 0.718732 0.437507 11.00000 0.11785 0.08504 =
0.10807 -0.00132 -0.03028 -0.00390
C33B 1 0.308309 0.702946 0.492441 11.00000 0.11674 0.10960 =
0.05556 -0.02854 0.00967 -0.01450
C37B 1 0.322575 0.642905 0.525442 11.00000 0.11438 0.10665 =
0.07700 -0.00977 0.00585 -0.01812
N22A 3 0.297041 0.627115 0.580376 11.00000 0.14397 0.13065 =
0.08328 0.01360 -0.03306 -0.05061
C30B 1 0.257239 0.671368 0.602311 11.00000 0.12133 0.12319 =
0.10880 -0.04334 0.01705 -0.00117
C31B 1 0.242972 0.731410 0.569312 11.00000 0.16242 0.09064 =
0.09576 -0.01595 0.01257 -0.01425
AFIX 43
H31B 2 0.215769 0.761655 0.584304 11.00000 -1.20000
AFIX 115
C32B 1 0.268507 0.747199 0.514378 11.00000 0.16572 0.10020 =
0.08134 -0.01067 -0.00253 -0.03049
AFIX 43
H32B 2 0.258755 0.788235 0.491825 11.00000 -1.20000
AFIX 0
N24A 3 0.433047 0.507426 0.468824 11.00000 0.10152 0.12211 =
0.06553 -0.02870 0.02280 -0.02834
AFIX 43
H24B 2 0.410857 0.503244 0.501520 11.00000 -1.20000
AFIX 116
N26A 3 0.499561 0.301041 0.548156 11.00000 0.09341 0.11241 =
0.07631 -0.03715 0.00519 -0.01843
C44B 1 0.531176 0.243275 0.545503 11.00000 0.11869 0.11249 =
0.08363 -0.05318 0.01358 -0.02214
C43B 1 0.562959 0.235385 0.495887 11.00000 0.06935 0.13858 =
0.11511 -0.06006 0.02808 -0.02632
AFIX 43
H43B 2 0.584567 0.195905 0.494074 11.00000 -1.20000
AFIX 115
C42B 1 0.563128 0.285261 0.448923 11.00000 0.12198 0.16027 =
0.08907 -0.06909 0.06701 -0.04423
C41B 1 0.531513 0.343027 0.451576 11.00000 0.10607 0.13748 =
0.08498 -0.05003 0.01816 -0.01544
C45B 1 0.499730 0.350918 0.501192 11.00000 0.09057 0.12670 =
0.07682 -0.04601 0.00122 -0.00814
N25A 3 0.468114 0.408682 0.503847 11.00000 0.09415 0.11617 =
0.08397 -0.03971 0.01704 -0.01979
C38B 1 0.468282 0.458559 0.456884 11.00000 0.11417 0.12663 =
0.07591 -0.03794 0.00329 -0.02278
C39B 1 0.500064 0.450670 0.407268 11.00000 0.10526 0.14306 =
0.07450 -0.03485 0.01890 -0.04080
AFIX 43
H39B 2 0.500178 0.484758 0.375171 11.00000 -1.20000
AFIX 115
C40B 1 0.531679 0.392905 0.404613 11.00000 0.13290 0.16137 =
0.08717 -0.05228 0.04478 -0.03612
AFIX 43
H40B 2 0.553401 0.387514 0.370702 11.00000 -1.20000
AFIX 0
N27A 3 0.501228 0.211672 0.641780 11.00000 0.08837 0.11812 =
0.08761 -0.04389 0.00554 0.00168
AFIX 43
H27B 2 0.489214 0.250935 0.637978 11.00000 -1.20000
AFIX 0
N28A 3 0.459017 0.201553 0.730888 11.00000 0.12238 0.09592 =
0.07884 -0.02921 0.00120 0.00345
N29A 3 0.413241 0.195909 0.821300 11.00000 0.15225 0.09160 =
0.06852 -0.03673 -0.00304 0.01416
AFIX 43
H29A 2 0.409891 0.170714 0.854832 11.00000 -1.20000
AFIX 0
N31A 3 0.315981 0.112010 0.986232 11.00000 0.14689 0.08761 =
0.09383 -0.03000 0.00882 -0.00044
N33A 3 0.498973 -0.011635 0.914389 11.00000 0.15282 0.10635 =
0.11510 -0.03805 -0.02709 0.01256
AFIX 43
H33B 2 0.481467 0.011847 0.935444 11.00000 -1.20000
AFIX 0
N35A 3 0.469070 0.162215 0.981458 11.00000 0.16982 0.14222 =
0.22905 -0.09035 -0.10459 0.05279
AFIX 116
C1A 1 -0.041414 0.506088 0.643493 11.00000 0.14618 0.24707 =
0.16554 -0.12909 -0.03007 0.01315
C2A 1 -0.086606 0.542547 0.670813 11.00000 0.12515 0.25718 =
0.18540 -0.11683 -0.07189 0.04131
AFIX 43
H2A 2 -0.106801 0.524700 0.706402 11.00000 -1.20000
AFIX 115
C3A 1 -0.102251 0.605117 0.646060 11.00000 0.13184 0.25200 =
0.19060 -0.12574 -0.07709 0.03965
AFIX 43
H3A 2 -0.133138 0.630034 0.664732 11.00000 -1.20000
AFIX 115
C4A 1 -0.072703 0.631229 0.593987 11.00000 0.14121 0.21741 =
0.22540 -0.12011 -0.06590 0.03509
AFIX 43
H4A 2 -0.083395 0.673993 0.577070 11.00000 -1.20000
AFIX 115
C5A 1 -0.027510 0.594771 0.566667 11.00000 0.12530 0.16313 =
0.20420 -0.07646 -0.05921 0.02369
C9A 1 -0.011865 0.532200 0.591420 11.00000 0.16850 0.20756 =
0.17255 -0.11844 -0.07793 0.00966
N2A 3 0.033327 0.495740 0.564102 11.00000 0.13355 0.20366 =
0.14853 -0.11527 -0.04686 0.01038
C8A 1 0.062876 0.521851 0.512030 11.00000 0.14748 0.19065 =
0.16817 -0.11024 -0.04595 -0.01269
C7A 1 0.047233 0.584421 0.487276 11.00000 0.17745 0.15824 =
0.15990 -0.05827 -0.04195 -0.02036
AFIX 43
H7A 2 0.067429 0.602266 0.451687 11.00000 -1.20000
AFIX 115
C6A 1 0.002041 0.620880 0.514594 11.00000 0.15828 0.17944 =
0.19395 -0.07401 -0.06431 -0.00909
AFIX 0
C1C 1 0.363445 0.534793 0.752686 11.00000 0.27623
C10A 1 0.115886 0.479411 0.490425 11.00000 0.14710 0.18162 =
0.12412 -0.07553 -0.03726 -0.00554
C17B 1 0.196947 0.209298 0.882532 11.00000 0.08453 0.08770 =
0.07598 -0.03577 -0.00096 0.01241
C18B 1 0.161415 0.207639 0.932216 11.00000 0.09639 0.10269 =
0.08695 -0.03551 0.01059 -0.00962
AFIX 43
H18B 2 0.156138 0.169785 0.958664 11.00000 -1.20000
AFIX 0
C19B 1 0.133537 0.261337 0.943305 11.00000 0.13233 0.08164 =
0.08890 -0.02685 0.02536 -0.01257
AFIX 43
H19B 2 0.106172 0.262045 0.976445 11.00000 -1.20000
AFIX 0
C20A 1 0.140847 0.269372 0.705422 11.00000 0.10380 0.13936 =
0.10009 -0.03438 0.01025 -0.00467
C20B 1 0.146621 0.314655 0.904499 11.00000 0.10038 0.09666 =
0.06383 -0.01630 0.02705 0.00518
C21B 1 0.121133 0.375811 0.910248 11.00000 0.09422 0.08536 =
0.07952 -0.03312 0.02477 0.00395
C22B 1 0.091034 0.381544 0.960367 11.00000 0.16375 0.09607 =
0.10075 -0.04361 0.03460 0.01797
AFIX 43
H22B 2 0.086259 0.346671 0.991008 11.00000 -1.20000
AFIX 0
C23B 1 0.067776 0.440264 0.964666 11.00000 0.15434 0.16066 =
0.08879 -0.05563 0.06215 -0.04414
AFIX 43
H23B 2 0.045642 0.446289 0.998251 11.00000 -1.20000
AFIX 0
C24B 1 0.077186 0.488545 0.920315 11.00000 0.10893 0.11015 =
0.09696 -0.03062 0.04810 0.00113
AFIX 43
H24C 2 0.059100 0.528756 0.922018 11.00000 -1.20000
AFIX 0
C25B 1 0.112125 0.479952 0.873631 11.00000 0.11995 0.10652 =
0.08858 -0.04000 0.04333 -0.01493
C26B 1 0.125621 0.533581 0.823839 11.00000 0.11325 0.11482 =
0.06527 -0.04968 0.01198 -0.01429
C27B 1 0.100319 0.591749 0.821063 11.00000 0.15548 0.08389 =
0.08215 -0.02930 0.03226 0.00094
AFIX 43
H27C 2 0.072165 0.602396 0.850705 11.00000 -1.20000
AFIX 0
C28B 1 0.115918 0.633653 0.775709 11.00000 0.16225 0.08385 =
0.09866 -0.03771 -0.00025 0.00913
AFIX 43
H28B 2 0.095903 0.675126 0.771380 11.00000 -1.20000
AFIX 0
C29B 1 0.160899 0.618867 0.733959 11.00000 0.13349 0.07047 =
0.08690 -0.03941 0.01868 -0.00518
C30A 1 0.077518 0.549514 0.672955 11.00000 0.11481 0.11661 =
0.10446 -0.05329 -0.02101 -0.00376
C31A 1 0.152963 0.563242 0.582271 11.00000 0.12385 0.10483 =
0.12368 -0.03007 -0.04251 -0.00336
C32A 1 0.134050 0.626375 0.562960 11.00000 0.16041 0.10533 =
0.12224 -0.05073 -0.03144 -0.00059
AFIX 43
H32A 2 0.104155 0.650383 0.583078 11.00000 -1.20000
AFIX 0
C33A 1 0.165007 0.650330 0.509508 11.00000 0.16428 0.11163 =
0.14277 -0.03372 -0.05753 -0.03191
AFIX 43
H33A 2 0.155379 0.693088 0.492247 11.00000 -1.20000
AFIX 0
C34A 1 0.208171 0.614529 0.481680 11.00000 0.12171 0.12921 =
0.12456 -0.07660 -0.00099 -0.00880
AFIX 43
H34A 2 0.229439 0.631159 0.446227 11.00000 -1.20000
AFIX 0
C35A 1 0.218605 0.553735 0.508032 11.00000 0.10845 0.09262 =
0.12368 -0.04001 -0.03313 0.00245
C36A 1 0.290216 0.526380 0.427585 11.00000 0.08597 0.14527 =
0.16684 -0.09523 -0.01174 -0.02676
C37A 1 0.409604 0.150796 0.554884 11.00000 0.13565 0.14086 =
0.11147 -0.06737 -0.02940 0.00539
C38A 1 0.228990 0.150992 0.867729 11.00000 0.10656 0.09731 =
0.09019 -0.04340 0.00185 0.00393
C39A 1 0.181923 0.663913 0.682398 11.00000 0.18398 0.08361 =
0.09644 -0.02897 -0.02394 -0.01896
C40A 1 0.429758 0.565732 0.431229 11.00000 0.08777 0.16052 =
0.06609 -0.04690 0.01202 -0.01059
C41A 1 0.529181 0.194946 0.593597 11.00000 0.12249 0.12593 =
0.06104 -0.05738 0.01925 -0.01788
C42A 1 0.385233 0.255256 0.816846 11.00000 0.09184 0.10805 =
0.07731 -0.04170 0.01108 -0.00579
C46B 1 0.490943 0.171927 0.694582 11.00000 0.11654 0.09837 =
0.08060 -0.03788 -0.00979 0.01025
C47B 1 0.508762 0.108374 0.709043 11.00000 0.12718 0.10918 =
0.08320 -0.02853 -0.00170 0.01768
AFIX 43
H47B 2 0.528681 0.089473 0.681475 11.00000 -1.20000
AFIX 0
C48B 1 0.498286 0.073664 0.760992 11.00000 0.14699 0.10950 =
0.09976 -0.05429 -0.01946 0.02618
AFIX 43
H48B 2 0.513904 0.030827 0.771512 11.00000 -1.20000
AFIX 0
C49B 1 0.463006 0.103395 0.799571 11.00000 0.14080 0.10009 =
0.08423 -0.02293 -0.01414 -0.00752
AFIX 43
H49B 2 0.450756 0.080918 0.836325 11.00000 -1.20000
AFIX 116
C50A 1 0.291076 0.165888 0.998547 11.00000 0.14105 0.08577 =
0.09777 -0.02663 0.00970 -0.00841
C49A 1 0.255248 0.170090 1.048024 11.00000 0.14858 0.10989 =
0.08033 -0.03263 0.03153 -0.01979
AFIX 43
H49A 2 0.246022 0.134311 1.075779 11.00000 -1.20000
AFIX 115
C48A 1 0.232920 0.226644 1.056893 11.00000 0.20792 0.14120 =
0.08356 -0.04753 0.03539 -0.02416
AFIX 43
H48A 2 0.208433 0.229516 1.090708 11.00000 -1.20000
AFIX 115
C47A 1 0.246419 0.278995 1.016285 11.00000 0.17748 0.12171 =
0.08076 -0.02705 0.00880 -0.01920
AFIX 43
H47A 2 0.231158 0.317647 1.022346 11.00000 -1.20000
AFIX 115
C46A 1 0.282246 0.274793 0.966807 11.00000 0.13345 0.10111 =
0.07144 -0.01622 0.01476 -0.01680
C51A 1 0.304575 0.218240 0.957938 11.00000 0.12092 0.09623 =
0.07646 -0.03019 -0.00578 0.00326
N30A 3 0.340403 0.214035 0.908462 11.00000 0.10128 0.11241 =
0.07741 -0.04738 -0.00747 0.01336
C43A 1 0.353903 0.266385 0.867853 11.00000 0.11940 0.07808 =
0.06913 -0.02077 -0.00509 0.00899
C44A 1 0.331575 0.322940 0.876720 11.00000 0.12149 0.09716 =
0.07919 -0.00872 0.00051 0.00342
AFIX 43
H44A 2 0.340802 0.358719 0.848965 11.00000 -1.20000
AFIX 115
C45A 1 0.295748 0.327144 0.926197 11.00000 0.12309 0.12277 =
0.09895 -0.06209 -0.01773 0.01403
AFIX 0
C50B 1 0.446431 0.168552 0.781248 11.00000 0.10399 0.09708 =
0.08970 -0.02898 -0.00847 0.01523
C52A 1 0.285389 0.065815 1.002333 11.00000 0.13809 0.11938 =
0.09053 -0.04925 -0.01401 0.04554
AFIX 116
C60A 1 0.459238 -0.047464 0.909239 11.00000 0.13297 0.12046 =
0.12295 -0.04268 -0.02831 -0.00602
C59A 1 0.484983 -0.093625 0.885038 11.00000 0.15987 0.11688 =
0.16015 -0.07175 0.02520 -0.02008
AFIX 43
H59A 2 0.528373 -0.098256 0.868563 11.00000 -1.20000
AFIX 115
C58A 1 0.447242 -0.133012 0.884943 11.00000 0.18736 0.11397 =
0.17430 -0.07408 0.02759 -0.00847
AFIX 43
H58A 2 0.464838 -0.164561 0.868403 11.00000 -1.20000
AFIX 115
C57A 1 0.383757 -0.126237 0.909048 11.00000 0.17801 0.11696 =
0.18590 -0.04256 -0.00448 -0.01486
AFIX 43
H57A 2 0.357963 -0.153156 0.908982 11.00000 -1.20000
AFIX 115
C56A 1 0.358011 -0.080076 0.933249 11.00000 0.13573 0.09407 =
0.15336 -0.03803 -0.02598 0.00111
C61A 1 0.395751 -0.040689 0.933344 11.00000 0.12014 0.10366 =
0.12385 -0.03412 -0.01333 0.01009
N32A 3 0.370008 0.005474 0.957544 11.00000 0.15205 0.08041 =
0.09593 -0.01956 -0.02461 0.01446
C53A 1 0.306522 0.012249 0.981650 11.00000 0.13178 0.11123 =
0.11192 -0.02938 -0.02859 0.02967
C54A 1 0.268781 -0.027136 0.981555 11.00000 0.13887 0.13283 =
0.14285 -0.05503 -0.02400 -0.01565
AFIX 43
H54A 2 0.225391 -0.022505 0.998030 11.00000 -1.20000
AFIX 115
C55A 1 0.294524 -0.073298 0.957355 11.00000 0.15111 0.11960 =
0.14618 -0.03799 -0.03675 -0.02484
AFIX 0
C62A 1 0.560143 -0.007881 0.891785 11.00000 0.13412 0.15867 =
0.10651 -0.04367 -0.03186 -0.02885
AFIX 116
C70A 1 0.537509 0.164156 0.959347 11.00000 0.13568 0.11175 =
0.15527 -0.03426 -0.06781 0.01773
C69A 1 0.563294 0.208170 0.967243 11.00000 0.18000 0.11913 =
0.20768 -0.05241 -0.07772 -0.00330
AFIX 43
H69A 2 0.537038 0.236361 0.985068 11.00000 -1.20000
AFIX 115
C68A 1 0.627496 0.210938 0.949060 11.00000 0.15949 0.12704 =
0.19209 -0.00626 -0.05379 -0.00805
AFIX 43
H68A 2 0.645118 0.241020 0.954457 11.00000 -1.20000
AFIX 115
C67A 1 0.665912 0.169691 0.922980 11.00000 0.13781 0.13786 =
0.17848 -0.02804 -0.04396 0.01516
AFIX 43
H67A 2 0.709791 0.171583 0.910553 11.00000 -1.20000
AFIX 115
C66A 1 0.640128 0.125676 0.915083 11.00000 0.13757 0.11572 =
0.17143 -0.04080 -0.01531 -0.00746
C71A 1 0.575926 0.122908 0.933266 11.00000 0.16564 0.08917 =
0.15294 -0.01976 -0.06085 0.01466
N34A 3 0.550139 0.078894 0.925371 11.00000 0.14363 0.11210 =
0.10560 -0.01242 -0.03577 0.01501
C63A 1 0.588554 0.037646 0.899291 11.00000 0.14747 0.12171 =
0.08628 -0.00563 -0.01250 -0.01759
C64A 1 0.652756 0.040413 0.881108 11.00000 0.18272 0.14708 =
0.08374 -0.01140 -0.01054 -0.02519
AFIX 43
H64A 2 0.679011 0.012222 0.863283 11.00000 -1.20000
AFIX 115
C65A 1 0.678542 0.084427 0.889003 11.00000 0.15863 0.12389 =
0.13338 0.02667 -0.04456 -0.03199
AFIX 0
S1D 7 -0.015429 0.308320 1.087510 11.00000 0.27385 0.12480 =
0.14939 -0.06132 0.10492 -0.02137
F1D 8 -0.064261 0.351878 0.994504 11.00000 0.31389
F2D 8 -0.132314 0.365432 1.063642 11.00000 0.28313
F3D 8 -0.098738 0.271873 1.059675 11.00000 0.31315
O1D 4 -0.037354 0.276634 1.144707 11.00000 0.16744
O2D 4 -0.001489 0.367327 1.080255 11.00000 0.16358
O3D 4 0.037751 0.269195 1.065227 11.00000 0.19654
C1D 1 -0.084108 0.325410 1.047202 11.00000 0.24398
RESI CL 14
CL1 6 0.048760 0.111682 1.201881 11.00000 0.30358
CL2 6 -0.023302 0.103846 1.127945 11.00000 0.32231
CL3 6 0.108444 0.115902 1.092972 11.00000 0.20916
C1CL 1 0.037195 0.138122 1.132584 11.00000 0.19096
AFIX 13
H2 2 0.023252 0.183511 1.120579 11.00000 -1.20000
AFIX 0
RESI CL 15
CL1 6 -0.181039 0.251353 0.633793 11.00000 0.30661
CL2 6 -0.239781 0.270310 0.736534 11.00000 0.36760
CL3 6 -0.140885 0.334286 0.669209 11.00000 0.36255
C1CL 1 -0.207640 0.305233 0.669587 11.00000 0.22531
AFIX 13
H5 2 -0.241179 0.338893 0.650510 11.00000 -1.20000
AFIX 0
RESI CL 16
CL1 6 0.671147 -0.040384 0.727232 11.00000 0.33937
CL2 6 0.701005 -0.162769 0.793770 11.00000 0.34103
CL3 6 0.773595 -0.079769 0.795681 11.00000 0.24809
C1CL 1 0.697144 -0.087090 0.789993 11.00000 0.19201
AFIX 13
H3 2 0.665860 -0.076664 0.820750 11.00000 -1.20000
AFIX 0
RESI CL 17
CL1 6 0.575088 -0.018962 0.523972 11.00000 0.20083
CL2 6 0.621903 0.002466 0.607979 11.00000 0.22505
CL3 6 0.652596 0.072910 0.501540 11.00000 0.25811
C1CL 1 0.591490 0.037852 0.544969 11.00000 0.15455
AFIX 13
H1 2 0.551578 0.068974 0.548763 11.00000 -1.20000
AFIX 0
RESI CL 19
CL1 6 -0.052435 -0.006960 1.086790 11.00000 0.36244
CL2 6 -0.082052 -0.058149 1.010582 11.00000 0.32012
CL3 6 -0.046449 -0.134999 1.112432 11.00000 0.31192
C1CL 1 -0.087631 -0.062134 1.079496 11.00000 0.29283
AFIX 13
H6 2 -0.133704 -0.056658 1.095771 11.00000 -1.20000
AFIX 0
RESI CL 20
CL1 6 0.389798 0.638362 0.281647 11.00000 0.27110
CL2 6 0.436327 0.740802 0.204110 11.00000 0.28383
CL3 6 0.382269 0.658956 0.171546 11.00000 0.34435
C1CL 1 0.429370 0.665610 0.215734 11.00000 0.28996
AFIX 13
H4 2 0.473027 0.639449 0.212189 11.00000 -1.20000
AFIX 0
RESI IBU 1
O1 4 -0.015824 0.683777 0.484995 11.00000 0.18685
C1 1 0.009958 0.708006 0.430241 11.00000 0.18841
C2 1 -0.033839 0.768344 0.408763 11.00000 0.33459
C3 1 -0.014153 0.794927 0.348161 11.00000 0.33386
C4 1 -0.038339 0.812016 0.440736 11.00000 0.30327
RESI IBU 2
O1 4 0.245550 0.157447 0.575177 11.00000 0.14564
C1 1 0.238061 0.101071 0.613961 11.00000 0.15786
C2 1 0.260378 0.050785 0.587705 11.00000 0.16379
C3 1 0.264810 -0.010856 0.630627 11.00000 0.19283
C4 1 0.221554 0.061191 0.542062 11.00000 0.21147
RESI IBU 3
O1 4 -0.045057 0.476588 0.854311 11.00000 0.16141
C1 1 -0.071235 0.536839 0.855083 11.00000 0.17540
C2 1 -0.110823 0.526626 0.910390 11.00000 0.22677
C3 1 -0.136339 0.589563 0.916558 11.00000 0.25054
C4 1 -0.164871 0.493964 0.917767 11.00000 0.30047
RESI IBU 4
O1 4 0.405306 0.396306 0.309813 11.00000 0.17851
C1 1 0.405478 0.445132 0.260940 11.00000 0.20538
C2 1 0.458741 0.424998 0.220453 11.00000 0.24941
C3 1 0.460773 0.482437 0.172803 11.00000 0.29872
C4 1 0.442612 0.371554 0.210559 11.00000 0.32336
RESI IBU 5
O1 4 0.421800 -0.042149 0.708910 11.00000 0.15641
C1 1 0.460582 -0.075468 0.674589 11.00000 0.15721
C2 1 0.486154 -0.138783 0.709398 11.00000 0.18976
C3 1 0.530705 -0.135154 0.745471 11.00000 0.18743
C4 1 0.519712 -0.175349 0.670786 11.00000 0.19308
RESI IBU 6
O1 4 0.319288 0.777941 0.404188 11.00000 0.12037
C1 1 0.337498 0.792602 0.347158 11.00000 0.11626
C2 1 0.320082 0.860341 0.321023 11.00000 0.18839
C3 1 0.338146 0.878772 0.259607 11.00000 0.16140
C4 1 0.249863 0.884881 0.335713 11.00000 0.23814
RESI IBU 7
O1 4 0.592396 0.279770 0.398789 11.00000 0.13941
C1 1 0.624223 0.222391 0.393122 11.00000 0.14752
C2 1 0.651358 0.232564 0.333826 11.00000 0.19941
C3 1 0.678486 0.172279 0.322438 11.00000 0.22466
C4 1 0.607104 0.277419 0.293843 11.00000 0.32298
RESI IBU 8
O1 4 0.276382 0.383032 0.935571 11.00000 0.10689
C1 1 0.287326 0.437708 0.895611 11.00000 0.11146
C2 1 0.260235 0.488318 0.921061 11.00000 0.13899
C3 1 0.295757 0.476592 0.969114 11.00000 0.18167
C4 1 0.261915 0.550044 0.879256 11.00000 0.16003
RESI IBU 9
O1 4 0.258118 -0.113439 0.959197 11.00000 0.16313
C1 1 0.194653 -0.108482 0.985523 11.00000 0.15675
C2 1 0.165948 -0.155211 0.976400 11.00000 0.21791
C3 1 0.100731 -0.157272 1.009746 11.00000 0.22530
C4 1 0.205787 -0.216784 1.002503 11.00000 0.32180
RESI IBU 10
O1 4 0.741890 0.090932 0.870171 11.00000 0.15922
C1 1 0.784908 0.048965 0.846146 11.00000 0.16441
C2 1 0.852033 0.060562 0.828291 11.00000 0.19733
C3 1 0.880924 0.067694 0.873362 11.00000 0.21033
C4 1 0.853546 0.121958 0.785906 11.00000 0.29933
HKLF 4
REM ba_a.res in P-1
REM R1 = 0.1517 for 13996 Fo > 4sig(Fo) and 0.1977 for all 25179 data
REM 1756 parameters refined using 727 restraints
END
WGHT 0.2000 0.0000
REM Highest difference peak 1.578, deepest hole -1.048, 1-sigma level 0.097
Q1 1 0.6190 0.0748 0.4748 11.00000 0.05 1.06
Q2 1 0.3389 0.4483 0.7679 11.00000 0.05 0.82
Q3 1 0.4273 0.4978 0.8135 11.00000 0.05 0.76
Q4 1 -0.3075 0.2495 0.7869 11.00000 0.05 0.73
Q5 1 0.3531 0.6194 0.2886 11.00000 0.05 0.72
Q6 1 0.6838 0.2703 0.3063 11.00000 0.05 0.71
Q7 1 0.6807 0.0734 0.5221 11.00000 0.05 0.63
Q8 1 0.4233 0.6483 0.2773 11.00000 0.05 0.59
Q9 1 -0.1023 0.4963 0.9511 11.00000 0.05 0.54
Q10 1 0.4999 0.5046 0.7306 11.00000 0.05 0.54
Q11 1 0.1739 -0.1636 0.9284 11.00000 0.05 0.54
Q12 1 0.0021 0.2696 1.0477 11.00000 0.05 0.53
Q13 1 0.6585 0.0325 0.5801 11.00000 0.05 0.52
Q14 1 0.5015 -0.0712 0.6732 11.00000 0.05 0.50
Q15 1 -0.0370 0.3777 1.0628 11.00000 0.05 0.47
Q16 1 0.0624 0.1200 1.0712 11.00000 0.05 0.46
Q17 1 0.2616 0.4024 0.7532 11.00000 0.05 0.46
Q18 1 0.8800 0.0395 0.7906 11.00000 0.05 0.46
Q19 1 -0.0599 0.5741 0.8366 11.00000 0.05 0.45
Q20 1 0.3693 0.4932 0.7223 11.00000 0.05 0.44
;
_shelx_res_checksum 60043
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8 3 0 -1.04 0.00
9 3 0 -14.35 0.00
10 3 0 -4.50 0.00
11 3 0 6.19 0.00
12 3 0 -2.80 0.00
13 3 0 -3.12 0.00
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15 3 0 5.53 0.00
16 3 0 -3.29 0.00
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18 3 0 -1.26 0.00
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19 4 0 2.13 0.00
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14 8 23 -0.11 0.00
14 9 23 -2.17 0.00
14 10 23 0.13 0.00
-5 11 23 1.60 0.00
14 11 23 1.25 0.00
-4 12 23 3.89 0.00
13 14 23 0.80 0.00
12 15 23 -0.40 0.00
0 16 23 -0.46 0.00
11 16 23 -1.16 0.00
2 17 23 -2.46 0.00
9 17 23 0.75 0.00
10 17 23 -1.50 0.00
5 18 23 0.84 0.00
6 18 23 2.17 0.00
-1 -1 24 2.11 0.00
5 -1 24 -1.55 0.00
6 -1 24 0.29 0.00
-2 0 24 2.34 0.00
-3 1 24 -0.38 0.00
9 1 24 1.05 0.00
-4 2 24 2.11 0.00
10 2 24 -1.98 0.00
-4 3 24 1.97 0.00
11 4 24 0.05 0.00
12 6 24 1.21 0.00
10 8 24 0.36 0.00
-4 9 24 -1.67 0.00
-3 11 24 1.46 0.00
12 12 24 0.12 0.00
11 14 24 -0.64 0.00
1 15 24 1.85 0.00
10 15 24 1.14 0.00
3 16 24 1.31 0.00
4 16 24 1.55 0.00
7 16 24 1.55 0.00
8 16 24 0.55 0.00
1 1 25 -0.86 0.00
2 1 25 2.85 0.00
3 1 25 0.58 0.00
4 1 25 -0.24 0.00
5 1 25 0.28 0.00
-1 2 25 2.70 0.00
0 2 25 -0.46 0.00
6 2 25 -0.61 0.00
7 2 25 2.57 0.00
-1 3 25 0.20 0.00
8 3 25 -0.61 0.00
-2 4 25 2.41 0.00
9 4 25 0.53 0.00
-2 5 25 1.84 0.00
-2 6 25 0.03 0.00
10 6 25 0.50 0.00
-2 7 25 -4.59 0.00
10 7 25 -0.25 0.00
-2 8 25 -2.23 0.00
-2 9 25 0.95 0.00
-1 10 25 -0.84 0.00
-1 11 25 -1.40 0.00
10 11 25 1.91 0.00
0 12 25 -2.82 0.00
10 12 25 0.91 0.00
1 13 25 -2.18 0.00
9 13 25 0.87 0.00
3 14 25 0.35 0.00
4 14 25 -0.67 0.00
6 14 25 1.00 0.00
7 14 25 0.48 0.00
8 14 25 0.50 0.00
2 5 26 -3.28 0.00
3 5 26 -4.26 0.00
4 5 26 -0.70 0.00
5 5 26 -0.53 0.00
2 6 26 -3.19 0.00
3 6 26 -0.31 0.00
4 6 26 -0.63 0.00
5 6 26 -1.34 0.00
6 6 26 -0.20 0.00
1 7 26 -0.54 0.00
2 7 26 5.36 0.00
6 7 26 -1.79 0.00
7 7 26 -1.15 0.00
1 8 26 0.38 0.00
2 8 26 1.40 0.00
6 8 26 -0.07 0.00
7 8 26 -1.71 0.00
2 9 26 -2.86 0.00
3 9 26 -1.75 0.00
6 9 26 1.15 0.00
7 9 26 1.62 0.00
2 10 26 0.14 0.00
3 10 26 -0.08 0.00
4 10 26 -0.47 0.00
5 10 26 -0.40 0.00
6 10 26 2.66 0.00
7 10 26 2.80 0.00
3 11 26 2.11 0.00
4 11 26 -2.02 0.00
5 11 26 0.37 0.00
6 11 26 1.89 0.00
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 300517)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.036 0.032 0.346 3753 876 ' '
2 0.012 0.207 -0.007 19 1 ' '
3 -0.012 0.793 0.007 19 1 ' '
4 0.454 0.889 0.572 14 2 ' '
5 0.546 0.111 0.428 14 3 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
-1 1 0 3.205
1 1 0 2.617
-2 2 0 6.420
3 2 0 6.831
4 3 0 9.420
-4 4 0 12.922
-6 5 0 18.031
6 5 0 14.722
7 5 0 16.408
7 6 0 17.431
8 6 0 19.108
2 -8 1 18.304
-8 -6 1 19.777
-7 -5 1 17.070
-6 -5 1 15.416
-6 -4 1 14.418
-4 -3 1 10.133
-3 -2 1 7.570
-2 -1 1 5.106
0 0 1 1.811
0 1 1 2.267
1 1 1 2.642
4 3 1 9.028
5 4 1 11.606
6 5 1 14.239
7 6 1 16.919
8 6 1 18.609
3 -7 2 17.993
-7 -5 2 17.906
-6 -5 2 16.297
-6 -4 2 15.276
-5 -4 2 13.670
-5 -3 2 12.718
-3 -2 2 8.638
-2 -1 2 6.333
0 -1 2 4.650
0 0 2 3.625
-1 1 2 4.575
2 2 2 5.290
5 4 2 11.442
6 5 2 13.986
7 6 2 16.603
-7 -5 3 18.898
-6 -4 3 16.305
-5 -4 3 14.767
-5 -3 3 13.802
-2 -1 3 7.798
-1 -1 3 6.784
0 -1 3 6.351
-1 0 3 6.083
0 0 3 5.442
-1 1 3 6.014
-2 3 3 8.991
3 3 3 7.949
5 4 3 11.569
6 5 3 13.976
6 6 3 14.976
7 6 3 16.493
-6 -4 4 17.481
-5 -3 4 15.043
-4 -3 4 13.619
-4 -2 4 12.745
-2 -1 4 9.396
0 -1 4 8.110
-1 0 4 7.820
0 0 4 7.264
-1 1 4 7.622
0 1 4 6.927
-2 3 4 9.972
6 5 4 14.207
6 6 4 15.118
7 6 4 16.593
7 7 4 17.586
-6 -4 5 18.780
-5 -3 5 16.410
-4 -2 5 14.198
-3 -2 5 12.942
-3 -1 5 12.202
-2 -1 5 11.074
0 -1 5 9.901
-1 0 5 9.597
-1 1 5 9.316
0 1 5 8.698
7 6 5 16.900
5 -4 6 19.166
-5 -3 6 17.880
6 -3 6 19.131
-4 -2 6 15.746
-3 -2 6 14.579
-3 -1 6 13.837
-2 -1 6 12.807
0 -1 6 11.715
-2 0 6 12.237
-1 0 6 11.401
-1 1 6 11.062
0 1 6 10.497
4 -4 7 19.335
-5 -2 7 18.667
-4 -2 7 17.370
-3 -1 7 15.535
-2 -1 7 14.581
-2 0 7 13.996
-1 0 7 13.227
0 1 7 12.318
3 -3 8 18.550
4 -3 8 19.374
2 -2 8 16.696
3 -2 8 17.268
4 -2 8 18.091
5 -2 8 19.138
-4 -1 8 18.400
-3 -1 8 17.282
1 -1 8 15.355
3 -1 8 16.163
4 -1 8 16.980
5 -1 8 18.032
-2 0 8 15.791
-1 0 8 15.074
0 0 8 14.648
1 0 8 14.537
3 0 8 15.267
4 0 8 16.069
-1 1 8 14.658
0 1 8 14.158
1 1 8 13.980
3 1 8 14.614
-1 2 8 14.525
0 2 8 13.958
-2 3 8 15.590
-1 3 8 14.683
-2 4 8 16.063
-1 4 8 15.122
-2 5 8 16.781
2 -2 9 18.462
3 -2 9 18.961
4 -2 9 19.697
5 -2 9 20.650
1 -1 9 17.204
3 -1 9 17.882
4 -1 9 18.605
5 -1 9 19.555
-2 0 9 17.620
0 0 9 16.529
1 0 9 16.399
3 0 9 16.998
4 0 9 17.701
5 0 9 18.641
-1 1 9 16.497
0 1 9 16.019
3 1 9 16.335
4 1 9 17.009
-1 2 9 16.307
0 2 9 15.766
-1 3 9 16.378
-2 4 9 17.602
-1 4 9 16.708
4 5 9 16.722
0 0 10 18.428
1 0 10 18.282
3 0 10 18.774
4 0 10 19.395
-1 1 10 18.363
0 1 10 17.900
3 1 10 18.103
4 1 10 18.694
-1 2 10 18.125
0 2 10 17.605
4 2 10 18.210
-1 3 10 18.125
4 5 10 18.172
4 6 10 18.632
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details
)
TITL ba_a P -1 R = 0.23
CELL 21.6820 23.7632 26.0862 70.40 78.65 75.48
SPGR P-1
# Solvent Accessible Volume = 3822
# Electrons Found in S.A.V. = 882
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.040 0.314 0.264 ! 4.21 eA-3
C102 0.086 0.181 0.290 ! 2.67 eA-3
C103 0.292 0.157 0.390 ! 2.65 eA-3
C104 0.165 0.208 0.396 ! 2.55 eA-3
C105 0.126 0.247 0.197 ! 2.47 eA-3
C106 0.312 0.277 0.308 ! 2.33 eA-3
C107 0.617 0.369 0.118 ! 2.33 eA-3
C108 0.203 0.320 0.243 ! 2.17 eA-3
C109 0.315 0.340 0.112 ! 1.97 eA-3
C110 0.874 0.199 0.254 ! 1.95 eA-3
C111 0.397 0.286 0.070 ! 1.95 eA-3
C112 0.594 0.247 0.163 ! 1.92 eA-3
C113 0.849 0.924 0.226 ! 1.91 eA-3
C114 0.536 0.637 0.067 ! 1.89 eA-3
C115 0.446 0.285 0.084 ! 1.84 eA-3
C116 0.172 0.564 0.189 ! 1.65 eA-3
C117 0.811 0.115 0.417 ! 1.62 eA-3
C118 0.203 0.095 0.375 ! 1.60 eA-3
C119 0.092 0.014 0.343 ! 1.60 eA-3
C120 0.641 0.280 0.073 ! 1.58 eA-3
C121 0.803 0.039 0.155 ! 1.56 eA-3
C122 0.795 0.265 0.180 ! 1.55 eA-3
C123 0.093 0.758 0.194 ! 1.54 eA-3
C124 0.485 0.632 0.054 ! 1.50 eA-3
C125 0.966 0.225 0.415 ! 1.50 eA-3
C126 0.071 0.242 0.232 ! 1.43 eA-3
C127 0.977 0.989 0.330 ! 1.43 eA-3
Q128 0.647 0.599 0.290 ! 1.43 eA-3
C129 0.241 0.452 0.296 ! 1.30 eA-3
C130 0.149 0.752 0.166 ! 1.24 eA-3
C131 0.233 0.562 0.265 ! 1.24 eA-3
Q132 0.623 0.078 0.476 ! 1.24 eA-3
C133 0.215 0.540 0.304 ! 1.24 eA-3
C134 0.248 0.417 0.276 ! 1.24 eA-3
C135 0.930 0.210 0.458 ! 1.24 eA-3
C136 0.899 0.190 0.491 ! 1.23 eA-3
C137 0.455 0.503-0.002 ! 1.22 eA-3
Q138 0.664 0.545 0.236 ! 1.18 eA-3
C139 0.436 0.452 0.040 ! 1.17 eA-3
Q140 0.714 0.627 0.328 ! 1.17 eA-3
Q141 0.577 0.079 0.451 ! 1.17 eA-3
C142 0.795 0.189 0.172 ! 1.15 eA-3
C143 0.234 0.491 0.297 ! 1.15 eA-3
Q144 0.663 0.589 0.341 ! 1.12 eA-3
Q145 0.357 0.625 0.288 ! 1.12 eA-3
C146 0.992 0.965 0.435 ! 1.10 eA-3
C147 0.234 0.166 0.367 ! 1.08 eA-3
C148 0.057 0.933 0.331 ! 1.08 eA-3
Q149 0.677 0.649 0.278 ! 1.07 eA-3
Q150 0.305 0.738 0.222 ! 1.05 eA-3
C151 0.121 0.842 0.468 ! 1.04 eA-3
Q152 0.575 0.508 0.185 ! 1.03 eA-3
C153 0.271 0.588 0.226 ! 1.03 eA-3
Q154 0.328 0.930 0.484 ! 1.01 eA-3
C155 0.307 0.548 0.086 ! 0.99 eA-3
Q156 0.370 0.221 0.142 ! 0.97 eA-3
C157 0.250 0.623 0.040 ! 0.95 eA-3
C158 0.082 0.927 0.382 ! 0.94 eA-3
C159 0.414 0.248 0.173 ! 0.93 eA-3
Q160 0.688 0.272 0.303 ! 0.93 eA-3
Q161 0.640 0.614 0.325 ! 0.90 eA-3
C162 0.285 0.602 0.078 ! 0.89 eA-3
C163 0.939 0.925 0.220 ! 0.88 eA-3
Q164 0.357 0.974 0.414 ! 0.87 eA-3
C165 0.741 0.102 0.202 ! 0.87 eA-3
Q166 0.499 0.501 0.272 ! 0.87 eA-3
C167 0.821 0.131 0.212 ! 0.87 eA-3
Q168 0.915 0.939 0.009 ! 0.86 eA-3
C169 0.088 0.092 0.444 ! 0.85 eA-3
C170 0.232 0.527 0.241 ! 0.84 eA-3
C171 0.222 0.646 0.007 ! 0.81 eA-3
Q172 0.717 0.724 0.266 ! 0.81 eA-3
Q173 0.930 0.284 0.125 ! 0.81 eA-3
C174 0.263 0.662 0.084 ! 0.81 eA-3
C175 0.389 0.264 0.187 ! 0.81 eA-3
C176 0.688 0.372 0.025 ! 0.81 eA-3
C177 0.918 0.987 0.269 ! 0.80 eA-3
C178 0.968 0.977 0.400 ! 0.80 eA-3
Q179 0.696 0.610 0.056 ! 0.80 eA-3
Q180 0.008 0.276 0.046 ! 0.79 eA-3
Q181 0.487 0.072 0.323 ! 0.79 eA-3
Q182 0.179 0.748 0.375 ! 0.78 eA-3
C183 0.837 0.120 0.239 ! 0.78 eA-3
Q184 0.563 0.534 0.258 ! 0.78 eA-3
Q185 0.070 0.728 0.259 ! 0.76 eA-3
Q186 0.635 0.697 0.385 ! 0.76 eA-3
Q187 0.632 0.508 0.274 ! 0.74 eA-3
C188 0.849 0.076 0.502 ! 0.74 eA-3
C189 0.134 0.120 0.412 ! 0.73 eA-3
C190 0.211 0.963 0.440 ! 0.73 eA-3
C191 0.909 0.011 0.503 ! 0.73 eA-3
Q192 0.603 0.663 0.265 ! 0.72 eA-3
Q193 0.133 0.468 0.091 ! 0.71 eA-3
Q194 0.828 0.153 0.077 ! 0.69 eA-3
C195 0.119 0.088 0.328 ! 0.69 eA-3
Q196 0.514 0.575 0.220 ! 0.68 eA-3
C197 0.874 0.008 0.233 ! 0.67 eA-3
Q198 0.431 0.652 0.274 ! 0.67 eA-3
C199 0.272 0.562 0.143 ! 0.66 eA-3
)
;
_shelx_fab_checksum 1275
_chemical_properties_physical ', Air-sensitive'