#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/53/7035383.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7035383
loop_
_publ_author_name
'Svane, Simon'
'Kjeldsen, Frank'
'McKee, Vickie'
'McKenzie, Christine J.'
_publ_section_title
;
 The selectivity of water-based pyrophosphate recognition is tuned by
 metal substitution in dimetallic receptors.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11877
_journal_page_last               11886
_journal_paper_doi               10.1039/c5dt00729a
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        no
_chemical_formula_moiety
'(C40 H45 In2 N6 O5 +3),2(C40 H47 In2 N6 O6 +3),9(Cl O4 -1),1.5(H2 O),0.5(C H4 O)'
_chemical_formula_sum            'C120.5 H144 Cl9 In6 N18 O55'
_chemical_formula_weight         3732.50
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-01-16 deposited with the CCDC.
2015-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                109.057(3)
_cell_angle_beta                 98.716(4)
_cell_angle_gamma                91.073(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9425(7)
_cell_length_b                   24.8248(14)
_cell_length_c                   31.3943(19)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.19
_cell_volume                     7946.4(9)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL, IUCr publCIF'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXT'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            211551
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.427
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3760
_exptl_crystal_recrystallization_method
'Vapor diffusion into reaction solvent'
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6501
_refine_diff_density_max         1.923
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2091
_refine_ls_number_reflns         32479
_refine_ls_number_restraints     3456
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0796P)²+13.7277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19919
_reflns_number_total             32479
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00729a2.cif
_cod_data_source_block           cm14042_sq
_cod_depositor_comments
'Adding full bibliography for 7035382--7035383.cif.'
_cod_original_cell_volume        7946.4(8)
_cod_original_formula_sum        'C120.50 H144 Cl9 In6 N18 O55'
_cod_database_code               7035383
#BEGIN Tags that were not found in dictionaries:
_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. 
;
_shelx_estimated_absorpt_t_min   0.764
_shelx_estimated_absorpt_t_max   0.968
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
In1A In 0.63775(3) 0.86585(2) 0.00116(2) 0.02310(10) Uani 1 1 d . . . . .
In2A In 0.59131(4) 0.72203(2) -0.08051(2) 0.02377(10) Uani 1 1 d . . . . .
O1A O 0.6309(3) 0.77610(14) -0.01155(12) 0.0260(8) Uani 1 1 d . . . . .
C1A C 0.6500(5) 0.7546(2) 0.02399(18) 0.0225(11) Uani 1 1 d . . . . .
C2A C 0.7534(5) 0.7737(2) 0.05747(19) 0.0251(12) Uani 1 1 d . . . . .
C3A C 0.7712(5) 0.7508(2) 0.09267(18) 0.0228(11) Uani 1 1 d . . . . .
H3A H 0.8413 0.7645 0.1162 0.027 Uiso 1 1 calc R U . . .
C4A C 0.6888(5) 0.7081(2) 0.09446(18) 0.0222(11) Uani 1 1 d . . . . .
C5A C 0.7124(5) 0.6798(2) 0.13100(19) 0.0255(12) Uani 1 1 d . . . . .
C6A C 0.5955(5) 0.6807(3) 0.1536(2) 0.0337(14) Uani 1 1 d . . . . .
H6A1 H 0.5758 0.7203 0.1675 0.051 Uiso 1 1 calc R U . . .
H6A2 H 0.6113 0.6627 0.1772 0.051 Uiso 1 1 calc R U . . .
H6A3 H 0.5254 0.6596 0.1303 0.051 Uiso 1 1 calc R U . . .
C7A C 0.8184(5) 0.7108(2) 0.16936(19) 0.0303(13) Uani 1 1 d . . . . .
H7A1 H 0.8940 0.7124 0.1565 0.046 Uiso 1 1 calc R U . . .
H7A2 H 0.8320 0.6902 0.1913 0.046 Uiso 1 1 calc R U . . .
H7A3 H 0.7971 0.7497 0.1849 0.046 Uiso 1 1 calc R U . . .
C8A C 0.7425(5) 0.6179(2) 0.1086(2) 0.0292(13) Uani 1 1 d . . . . .
H8A1 H 0.6745 0.5979 0.0839 0.044 Uiso 1 1 calc R U . . .
H8A2 H 0.7530 0.5986 0.1315 0.044 Uiso 1 1 calc R U . . .
H8A3 H 0.8193 0.6176 0.0960 0.044 Uiso 1 1 calc R U . . .
C9A C 0.5859(5) 0.6902(2) 0.06024(18) 0.0233(12) Uani 1 1 d . . . . .
H9A H 0.5293 0.6611 0.0608 0.028 Uiso 1 1 calc R U . . .
C10A C 0.5619(5) 0.7131(2) 0.02498(18) 0.0240(12) Uani 1 1 d . . . . .
C11A C 0.8504(5) 0.8157(2) 0.0545(2) 0.0265(12) Uani 1 1 d . . . . .
H11A H 0.9205 0.8213 0.0799 0.032 Uiso 1 1 calc R U . . .
H11B H 0.8825 0.7993 0.0255 0.032 Uiso 1 1 calc R U . . .
N1A N 0.8026(4) 0.87279(17) 0.05684(15) 0.0242(10) Uani 1 1 d . . . . .
C12A C 0.4467(5) 0.6949(2) -0.01047(18) 0.0265(12) Uani 1 1 d . . . . .
H12A H 0.4031 0.7291 -0.0116 0.032 Uiso 1 1 calc R U . . .
H12B H 0.3906 0.6702 -0.0016 0.032 Uiso 1 1 calc R U . . .
N2A N 0.4758(4) 0.66302(17) -0.05701(15) 0.0237(10) Uani 1 1 d . . . . .
C13A C 0.9018(5) 0.9099(2) 0.0496(2) 0.0278(13) Uani 1 1 d . . . . .
H13A H 0.9454 0.8866 0.0252 0.033 Uiso 1 1 calc R U . . .
H13B H 0.9631 0.9253 0.0780 0.033 Uiso 1 1 calc R U . . .
C14A C 0.8466(5) 0.9590(2) 0.03622(19) 0.0272(12) Uani 1 1 d . . . . .
C15A C 0.9153(5) 1.0096(2) 0.0452(2) 0.0312(13) Uani 1 1 d . . . . .
H15A H 0.9961 1.0162 0.0629 0.037 Uiso 1 1 calc R U . . .
C16A C 0.8662(6) 1.0504(2) 0.0284(2) 0.0348(14) Uani 1 1 d . . . . .
H16A H 0.9127 1.0854 0.0340 0.042 Uiso 1 1 calc R U . . .
C17A C 0.7490(6) 1.0400(2) 0.0033(2) 0.0368(15) Uani 1 1 d . . . . .
H17A H 0.7147 1.0674 -0.0093 0.044 Uiso 1 1 calc R U . . .
C18A C 0.6807(5) 0.9894(2) -0.0035(2) 0.0302(13) Uani 1 1 d . . . . .
H18A H 0.5985 0.9828 -0.0199 0.036 Uiso 1 1 calc R U . . .
N3A N 0.7296(4) 0.95007(17) 0.01288(15) 0.0261(10) Uani 1 1 d . . . . .
C19A C 0.7623(5) 0.9014(2) 0.10150(19) 0.0312(13) Uani 1 1 d D . . . .
H19A H 0.7725 0.9433 0.1088 0.037 Uiso 1 1 calc R U . . .
H19B H 0.8166 0.8916 0.1257 0.037 Uiso 1 1 calc R U . . .
C20A C 0.6296(5) 0.8846(2) 0.10182(18) 0.0282(13) Uani 1 1 d D . . . .
C21A C 0.5889(6) 0.8809(2) 0.13991(19) 0.0348(14) Uani 1 1 d D . . . .
H21A H 0.6462 0.8864 0.1672 0.042 Uiso 1 1 calc R U . . .
C22A C 0.4658(6) 0.8691(3) 0.1386(2) 0.0426(16) Uani 1 1 d D . . . .
H22A H 0.4369 0.8666 0.1650 0.051 Uiso 1 1 calc R U . . .
C23A C 0.3832(6) 0.8609(3) 0.0985(2) 0.0405(16) Uani 1 1 d D . . . .
H23A H 0.2970 0.8535 0.0972 0.049 Uiso 1 1 calc R U . . .
C24A C 0.4285(5) 0.8636(2) 0.0606(2) 0.0306(13) Uani 1 1 d D . . . .
H24A H 0.3731 0.8567 0.0327 0.037 Uiso 1 1 calc R U . . .
N4A N 0.5502(4) 0.87589(17) 0.06237(15) 0.0256(10) Uani 1 1 d D . . . .
C25A C 0.3623(5) 0.6451(2) -0.09212(19) 0.0278(12) Uani 1 1 d . . . . .
H25A H 0.3053 0.6762 -0.0868 0.033 Uiso 1 1 calc R U . . .
H25B H 0.3193 0.6112 -0.0894 0.033 Uiso 1 1 calc R U . . .
C26A C 0.3930(5) 0.6308(2) -0.1396(2) 0.0290(13) Uani 1 1 d . . . . .
C27A C 0.3286(5) 0.5879(2) -0.1766(2) 0.0356(14) Uani 1 1 d . . . . .
H27A H 0.2699 0.5622 -0.1724 0.043 Uiso 1 1 calc R U . . .
C28A C 0.3506(6) 0.5827(3) -0.2200(2) 0.0408(16) Uani 1 1 d . . . . .
H28A H 0.3059 0.5539 -0.2461 0.049 Uiso 1 1 calc R U . . .
C29A C 0.4387(6) 0.6202(3) -0.2249(2) 0.0449(17) Uani 1 1 d . . . . .
H29A H 0.4533 0.6185 -0.2544 0.054 Uiso 1 1 calc R U . . .
C30A C 0.5038(6) 0.6595(2) -0.1867(2) 0.0332(14) Uani 1 1 d . . . . .
H30A H 0.5666 0.6841 -0.1899 0.040 Uiso 1 1 calc R U . . .
N5A N 0.4829(4) 0.66469(18) -0.14465(16) 0.0278(11) Uani 1 1 d . . . . .
C31A C 0.5439(5) 0.6119(2) -0.0568(2) 0.0276(13) Uani 1 1 d . . . . .
H31A H 0.5197 0.5815 -0.0868 0.033 Uiso 1 1 calc R U . . .
H31B H 0.5189 0.5975 -0.0332 0.033 Uiso 1 1 calc R U . . .
C32A C 0.6842(5) 0.6237(2) -0.04736(18) 0.0231(12) Uani 1 1 d . . . . .
C33A C 0.7613(6) 0.5935(2) -0.02635(19) 0.0309(13) Uani 1 1 d . . . . .
H33A H 0.7279 0.5681 -0.0134 0.037 Uiso 1 1 calc R U . . .
C34A C 0.8886(5) 0.6006(2) -0.02418(19) 0.0302(13) Uani 1 1 d . . . . .
H34A H 0.9433 0.5789 -0.0109 0.036 Uiso 1 1 calc R U . . .
C35A C 0.9339(5) 0.6397(2) -0.0417(2) 0.0330(14) Uani 1 1 d . . . . .
H35A H 1.0205 0.6454 -0.0407 0.040 Uiso 1 1 calc R U . . .
C36A C 0.8519(5) 0.6703(2) -0.06076(19) 0.0304(13) Uani 1 1 d . . . . .
H36A H 0.8838 0.6981 -0.0718 0.037 Uiso 1 1 calc R U . . .
N6A N 0.7282(4) 0.66221(17) -0.06428(15) 0.0246(10) Uani 1 1 d . . . . .
O41A O 0.4707(3) 0.86974(15) -0.04024(13) 0.0292(9) Uani 1 1 d . . . . .
O42A O 0.4517(4) 0.77995(16) -0.08885(13) 0.0341(9) Uani 1 1 d . . . . .
C41A C 0.4186(5) 0.8298(2) -0.07656(19) 0.0269(12) Uani 1 1 d . . . . .
C42A C 0.3128(5) 0.8442(3) -0.1049(2) 0.0342(14) Uani 1 1 d . . . . .
H42A H 0.3268 0.8329 -0.1366 0.051 Uiso 1 1 calc R U . . .
H42B H 0.3044 0.8855 -0.0934 0.051 Uiso 1 1 calc R U . . .
H42C H 0.2367 0.8238 -0.1035 0.051 Uiso 1 1 calc R U . . .
O51A O 0.7369(3) 0.84442(15) -0.05733(13) 0.0300(9) Uani 1 1 d . . . . .
O52A O 0.7143(4) 0.75769(15) -0.11079(13) 0.0303(9) Uani 1 1 d . . . . .
C51A C 0.7538(5) 0.8108(2) -0.0945(2) 0.0278(13) Uani 1 1 d . . . . .
C52A C 0.8240(6) 0.8319(3) -0.1239(2) 0.0409(16) Uani 1 1 d . . . . .
H52A H 0.8245 0.8737 -0.1145 0.061 Uiso 1 1 calc R U . . .
H52B H 0.7842 0.8152 -0.1559 0.061 Uiso 1 1 calc R U . . .
H52C H 0.9095 0.8208 -0.1206 0.061 Uiso 1 1 calc R U . . .
In1B In 0.75310(4) 0.47328(2) -0.24095(2) 0.02912(11) Uani 1 1 d . . . . .
In2B In 0.69835(4) 0.32081(2) -0.32561(2) 0.03482(12) Uani 1 1 d . . . . .
O1B O 0.7328(3) 0.38074(15) -0.25650(12) 0.0269(8) Uani 1 1 d . . . . .
C1B C 0.7567(5) 0.3583(2) -0.22164(19) 0.0277(13) Uani 1 1 d . . . . .
C2B C 0.8662(5) 0.3737(2) -0.19075(19) 0.0264(12) Uani 1 1 d . . . . .
C3B C 0.8850(5) 0.3517(2) -0.15486(18) 0.0243(12) Uani 1 1 d . . . . .
H3B H 0.9587 0.3636 -0.1329 0.029 Uiso 1 1 calc R U . . .
C4B C 0.7983(5) 0.3125(2) -0.15023(18) 0.0246(12) Uani 1 1 d . . . . .
C5B C 0.8215(5) 0.2860(2) -0.11237(19) 0.0279(12) Uani 1 1 d . . . . .
C6B C 0.7070(5) 0.2890(3) -0.0891(2) 0.0349(14) Uani 1 1 d . . . . .
H6B1 H 0.6890 0.3290 -0.0758 0.052 Uiso 1 1 calc R U . . .
H6B2 H 0.7232 0.2720 -0.0648 0.052 Uiso 1 1 calc R U . . .
H6B3 H 0.6358 0.2679 -0.1117 0.052 Uiso 1 1 calc R U . . .
C7B C 0.9308(5) 0.3172(3) -0.07501(19) 0.0340(14) Uani 1 1 d . . . . .
H7B1 H 1.0065 0.3152 -0.0884 0.051 Uiso 1 1 calc R U . . .
H7B2 H 0.9416 0.2991 -0.0514 0.051 Uiso 1 1 calc R U . . .
H7B3 H 0.9140 0.3573 -0.0614 0.051 Uiso 1 1 calc R U . . .
C8B C 0.8499(5) 0.2238(2) -0.1331(2) 0.0336(14) Uani 1 1 d . . . . .
H8B1 H 0.7780 0.2025 -0.1552 0.050 Uiso 1 1 calc R U . . .
H8B2 H 0.8680 0.2070 -0.1088 0.050 Uiso 1 1 calc R U . . .
H8B3 H 0.9218 0.2220 -0.1485 0.050 Uiso 1 1 calc R U . . .
C9B C 0.6913(5) 0.2966(2) -0.18314(18) 0.0265(12) Uani 1 1 d . . . . .
H9B H 0.6323 0.2691 -0.1814 0.032 Uiso 1 1 calc R U . . .
C10B C 0.6674(5) 0.3191(2) -0.21832(18) 0.0251(12) Uani 1 1 d . . . . .
C11B C 0.9621(5) 0.4143(2) -0.19490(19) 0.0259(12) Uani 1 1 d . . . . .
H11C H 0.9809 0.4013 -0.2264 0.031 Uiso 1 1 calc R U . . .
H11D H 1.0393 0.4151 -0.1736 0.031 Uiso 1 1 calc R U . . .
N1B N 0.9169(4) 0.47335(18) -0.18403(15) 0.0262(10) Uani 1 1 d . . . . .
C12B C 0.5518(5) 0.3020(3) -0.25284(18) 0.0316(13) Uani 1 1 d . . . . .
H12C H 0.5132 0.3368 -0.2555 0.038 Uiso 1 1 calc R U . . .
H12D H 0.4925 0.2807 -0.2422 0.038 Uiso 1 1 calc R U . . .
N2B N 0.5759(4) 0.2649(2) -0.29978(16) 0.0344(12) Uani 1 1 d . . . . .
C13B C 1.0166(5) 0.5144(2) -0.1850(2) 0.0312(13) Uani 1 1 d . . . . .
H13C H 1.0552 0.4980 -0.2125 0.037 Uiso 1 1 calc R U . . .
H13D H 1.0816 0.5219 -0.1577 0.037 Uiso 1 1 calc R U . . .
C14B C 0.9615(5) 0.5691(2) -0.1855(2) 0.0308(13) Uani 1 1 d . . . . .
C15B C 1.0198(6) 0.6222(2) -0.1604(2) 0.0390(15) Uani 1 1 d . . . . .
H15B H 1.0960 0.6254 -0.1404 0.047 Uiso 1 1 calc R U . . .
C16B C 0.9668(6) 0.6705(3) -0.1644(2) 0.0456(17) Uani 1 1 d . . . . .
H16B H 1.0061 0.7073 -0.1474 0.055 Uiso 1 1 calc R U . . .
C17B C 0.8554(6) 0.6647(3) -0.1936(2) 0.0445(16) Uani 1 1 d . . . . .
H17B H 0.8181 0.6972 -0.1977 0.053 Uiso 1 1 calc R U . . .
C18B C 0.8001(6) 0.6110(3) -0.2164(2) 0.0427(16) Uani 1 1 d . . . . .
H18B H 0.7227 0.6070 -0.2359 0.051 Uiso 1 1 calc R U . . .
N3B N 0.8503(5) 0.5636(2) -0.21254(17) 0.0349(12) Uani 1 1 d . . . . .
C19B C 0.8785(5) 0.4916(2) -0.13833(19) 0.0316(13) Uani 1 1 d . . . . .
H19C H 0.8968 0.5333 -0.1238 0.038 Uiso 1 1 calc R U . . .
H19D H 0.9279 0.4727 -0.1189 0.038 Uiso 1 1 calc R U . . .
C20B C 0.7429(5) 0.4772(2) -0.1407(2) 0.0303(13) Uani 1 1 d . . . . .
C21B C 0.6987(6) 0.4681(2) -0.1046(2) 0.0372(15) Uani 1 1 d . . . . .
H21B H 0.7547 0.4656 -0.0791 0.045 Uiso 1 1 calc R U . . .
C22B C 0.5718(6) 0.4627(2) -0.1056(2) 0.0418(17) Uani 1 1 d . . . . .
H22B H 0.5395 0.4576 -0.0807 0.050 Uiso 1 1 calc R U . . .
C23B C 0.4938(6) 0.4649(2) -0.1437(2) 0.0422(17) Uani 1 1 d . . . . .
H23B H 0.4064 0.4613 -0.1453 0.051 Uiso 1 1 calc R U . . .
C24B C 0.5430(5) 0.4721(2) -0.1793(2) 0.0368(15) Uani 1 1 d . . . . .
H24B H 0.4883 0.4728 -0.2057 0.044 Uiso 1 1 calc R U . . .
N4B N 0.6656(4) 0.47846(18) -0.17831(17) 0.0298(11) Uani 1 1 d . . . . .
C25B C 0.4546(6) 0.2496(3) -0.3313(2) 0.054(2) Uani 1 1 d . . . . .
H25C H 0.3887 0.2483 -0.3131 0.064 Uiso 1 1 calc R U . . .
H25D H 0.4563 0.2107 -0.3533 0.064 Uiso 1 1 calc R U . . .
C26B C 0.4207(7) 0.2893(3) -0.3574(2) 0.0527(19) Uani 1 1 d . . . . .
C27B C 0.2977(8) 0.2888(4) -0.3791(3) 0.075(3) Uani 1 1 d . . . . .
H27B H 0.2329 0.2660 -0.3750 0.091 Uiso 1 1 calc R U . . .
C28B C 0.2743(11) 0.3219(5) -0.4061(4) 0.094(3) Uani 1 1 d . . . . .
H28B H 0.1926 0.3217 -0.4216 0.113 Uiso 1 1 calc R U . . .
C29B C 0.3669(12) 0.3549(5) -0.4107(4) 0.106(4) Uani 1 1 d . . . . .
H29B H 0.3501 0.3783 -0.4292 0.127 Uiso 1 1 calc R U . . .
C30B C 0.4854(9) 0.3548(4) -0.3890(3) 0.075(3) Uani 1 1 d . . . . .
H30B H 0.5504 0.3779 -0.3928 0.090 Uiso 1 1 calc R U . . .
N5B N 0.5107(6) 0.3220(2) -0.36196(18) 0.0486(14) Uani 1 1 d . . . . .
C31B C 0.6410(6) 0.2148(2) -0.2969(2) 0.0385(15) Uani 1 1 d . . . . .
H31C H 0.6172 0.1830 -0.3262 0.046 Uiso 1 1 calc R U . . .
H31D H 0.6141 0.2027 -0.2726 0.046 Uiso 1 1 calc R U . . .
C32B C 0.7803(6) 0.2256(2) -0.2871(2) 0.0340(14) Uani 1 1 d . . . . .
C33B C 0.8552(7) 0.1944(3) -0.2663(2) 0.0417(16) Uani 1 1 d . . . . .
H33B H 0.8198 0.1671 -0.2555 0.050 Uiso 1 1 calc R U . . .
C34B C 0.9833(7) 0.2030(3) -0.2613(2) 0.0450(17) Uani 1 1 d . . . . .
H34B H 1.0362 0.1814 -0.2473 0.054 Uiso 1 1 calc R U . . .
C35B C 1.0331(6) 0.2434(3) -0.2769(2) 0.0442(17) Uani 1 1 d . . . . .
H35B H 1.1203 0.2499 -0.2738 0.053 Uiso 1 1 calc R U . . .
C36B C 0.9535(6) 0.2737(3) -0.2968(2) 0.0415(16) Uani 1 1 d . . . . .
H36B H 0.9868 0.3017 -0.3073 0.050 Uiso 1 1 calc R U . . .
N6B N 0.8282(5) 0.26487(19) -0.30186(17) 0.0348(12) Uani 1 1 d . . . . .
O41B O 0.8865(4) 0.45731(18) -0.28725(15) 0.0402(10) Uani 1 1 d . . . . .
O42B O 0.8255(4) 0.37136(17) -0.34265(14) 0.0410(11) Uani 1 1 d . . . . .
C41B C 0.8870(6) 0.4199(3) -0.3261(2) 0.0427(16) Uani 1 1 d . . . . .
C42B C 0.9700(8) 0.4313(3) -0.3571(2) 0.061(2) Uani 1 1 d . . . . .
H42D H 1.0119 0.3969 -0.3707 0.091 Uiso 1 1 calc R U . . .
H42E H 1.0320 0.4627 -0.3393 0.091 Uiso 1 1 calc R U . . .
H42F H 0.9198 0.4418 -0.3814 0.091 Uiso 1 1 calc R U . . .
O51B O 0.5920(4) 0.5194(2) -0.25857(17) 0.0549(13) Uani 1 1 d . . . . .
O52B O 0.6230(5) 0.4417(2) -0.31086(16) 0.0584(13) Uani 1 1 d . . . . .
C51B C 0.5641(7) 0.4853(3) -0.2986(3) 0.0490(18) Uani 1 1 d . . . . .
C52B C 0.4590(7) 0.4958(3) -0.3308(3) 0.061(2) Uani 1 1 d . . . . .
H52D H 0.4706 0.4763 -0.3623 0.091 Uiso 1 1 calc R U . . .
H52E H 0.4571 0.5370 -0.3253 0.091 Uiso 1 1 calc R U . . .
H52F H 0.3807 0.4811 -0.3257 0.091 Uiso 1 1 calc R U . . .
O61B O 0.7232(6) 0.2646(2) -0.39520(17) 0.0635(15) Uani 1 1 d D . . . .
H61A H 0.781(6) 0.271(3) -0.408(3) 0.095 Uiso 1 1 d D U . . .
H61B H 0.688(7) 0.233(2) -0.411(2) 0.095 Uiso 1 1 d D U . . .
In1C In 0.19057(13) 0.15219(8) -0.63169(6) 0.0430(4) Uani 0.5 1 d D U P A 1
In2C In -0.17325(14) 0.13453(9) -0.67355(7) 0.0506(5) Uani 0.5 1 d . U P A 1
In1X In 0.24787(14) 0.14511(7) -0.62811(6) 0.0436(4) Uani 0.5 1 d D U P A 2
In2X In -0.11218(15) 0.13254(8) -0.66954(7) 0.0478(4) Uani 0.5 1 d . U P A 2
O1C O 0.0288(6) 0.1080(2) -0.64130(16) 0.0711(14) Uani 1 1 d . U . . .
C1C C 0.0163(9) 0.0610(3) -0.6276(2) 0.069(2) Uani 1 1 d . U . . .
C2C C 0.0587(9) 0.0656(3) -0.5821(2) 0.073(2) Uani 1 1 d . U . . .
C3C C 0.0477(8) 0.0183(3) -0.5695(2) 0.062(2) Uani 1 1 d . U . . .
H3C H 0.0744 0.0219 -0.5384 0.075 Uiso 1 1 calc R U . . .
C4C C -0.0008(7) -0.0351(3) -0.6000(2) 0.0534(18) Uani 1 1 d . U . . .
C5C C -0.0152(8) -0.0867(3) -0.5848(2) 0.0540(17) Uani 1 1 d . U . . .
C6C C 0.0806(7) -0.0820(3) -0.5420(3) 0.062(2) Uani 1 1 d . U . . .
H6C1 H 0.0677 -0.0482 -0.5167 0.093 Uiso 1 1 calc R U . . .
H6C2 H 0.1645 -0.0787 -0.5487 0.093 Uiso 1 1 calc R U . . .
H6C3 H 0.0705 -0.1163 -0.5335 0.093 Uiso 1 1 calc R U . . .
C7C C 0.0007(11) -0.1420(4) -0.6221(3) 0.095(3) Uani 1 1 d . U . . .
H7C1 H -0.0138 -0.1744 -0.6118 0.143 Uiso 1 1 calc R U . . .
H7C2 H 0.0851 -0.1415 -0.6289 0.143 Uiso 1 1 calc R U . . .
H7C3 H -0.0590 -0.1457 -0.6497 0.143 Uiso 1 1 calc R U . . .
C8C C -0.1450(7) -0.0893(4) -0.5731(3) 0.065(2) Uani 1 1 d . U . . .
H8C1 H -0.1550 -0.0545 -0.5481 0.098 Uiso 1 1 calc R U . . .
H8C2 H -0.1567 -0.1227 -0.5637 0.098 Uiso 1 1 calc R U . . .
H8C3 H -0.2068 -0.0923 -0.6000 0.098 Uiso 1 1 calc R U . . .
C9C C -0.0412(7) -0.0381(3) -0.6455(2) 0.0523(18) Uani 1 1 d . U . . .
H9C H -0.0744 -0.0738 -0.6673 0.063 Uiso 1 1 calc R U . . .
C10C C -0.0343(8) 0.0090(3) -0.6596(2) 0.060(2) Uani 1 1 d . U . . .
C11C C 0.1087(10) 0.1239(4) -0.5487(2) 0.083(3) Uani 1 1 d . U . . .
H11E H 0.0497 0.1527 -0.5516 0.100 Uiso 1 1 calc R U . . .
H11F H 0.1179 0.1231 -0.5170 0.100 Uiso 1 1 calc R U . . .
N1C N 0.2319(8) 0.1400(3) -0.5582(2) 0.0765(18) Uani 1 1 d . U . . .
C12C C -0.0773(8) 0.0050(3) -0.7081(2) 0.0603(18) Uani 1 1 d . U . . .
H12E H -0.0087 0.0191 -0.7198 0.072 Uiso 1 1 calc R U . . .
H12F H -0.0993 -0.0356 -0.7269 0.072 Uiso 1 1 calc R U . . .
N2C N -0.1868(7) 0.0386(2) -0.71305(18) 0.0602(16) Uani 1 1 d . U . . .
C13C C 0.2500(19) 0.2003(10) -0.5247(7) 0.068(5) Uani 0.5 1 d D U P A 1
H13E H 0.1763 0.2220 -0.5283 0.081 Uiso 0.5 1 calc R U P A 1
H13F H 0.2690 0.2008 -0.4928 0.081 Uiso 0.5 1 calc R U P A 1
C14C C 0.3590(16) 0.2234(10) -0.5388(5) 0.059(5) Uani 0.5 1 d D U P A 1
C15C C 0.4519(16) 0.2581(9) -0.5058(6) 0.062(5) Uani 0.5 1 d D U P A 1
H15C H 0.4480 0.2670 -0.4743 0.075 Uiso 0.5 1 calc R U P A 1
C16C C 0.5485(17) 0.2793(10) -0.5194(6) 0.072(5) Uani 0.5 1 d D U P A 1
H16C H 0.6180 0.2997 -0.4977 0.086 Uiso 0.5 1 calc R U P A 1
C17C C 0.544(2) 0.2705(11) -0.5655(7) 0.096(9) Uani 0.5 1 d D U P A 1
H17C H 0.6074 0.2879 -0.5753 0.115 Uiso 0.5 1 calc R U P A 1
C18C C 0.4476(15) 0.2367(8) -0.5977(6) 0.062(5) Uani 0.5 1 d D U P A 1
H18C H 0.4467 0.2305 -0.6292 0.075 Uiso 0.5 1 calc R U P A 1
N3C N 0.3558(14) 0.2127(8) -0.5844(5) 0.062(4) Uani 0.5 1 d D U P A 1
C13X C 0.3029(17) 0.1962(8) -0.5244(7) 0.062(5) Uani 0.5 1 d D U P A 2
H13G H 0.2430 0.2260 -0.5178 0.074 Uiso 0.5 1 calc R U P A 2
H13H H 0.3345 0.1897 -0.4954 0.074 Uiso 0.5 1 calc R U P A 2
C14X C 0.4107(17) 0.2192(9) -0.5401(5) 0.058(5) Uani 0.5 1 d D U P A 2
C15X C 0.5074(17) 0.2540(9) -0.5099(6) 0.063(5) Uani 0.5 1 d D U P A 2
H15X H 0.5098 0.2641 -0.4779 0.075 Uiso 0.5 1 calc R U P A 2
C16X C 0.600(2) 0.2739(11) -0.5268(7) 0.084(7) Uani 0.5 1 d D U P A 2
H16X H 0.6691 0.2966 -0.5065 0.101 Uiso 0.5 1 calc R U P A 2
C17X C 0.5926(19) 0.2608(9) -0.5737(7) 0.077(5) Uani 0.5 1 d D U P A 2
H17X H 0.6535 0.2767 -0.5856 0.092 Uiso 0.5 1 calc R U P A 2
C18X C 0.4964(17) 0.2245(8) -0.6027(6) 0.066(5) Uani 0.5 1 d D U P A 2
H18X H 0.4941 0.2132 -0.6348 0.080 Uiso 0.5 1 calc R U P A 2
N3X N 0.4050(15) 0.2047(7) -0.5861(5) 0.059(4) Uani 0.5 1 d D U P A 2
C19C C 0.3219(10) 0.0982(3) -0.5545(2) 0.079(2) Uani 1 1 d . U . . .
H19E H 0.3039 0.0822 -0.5309 0.095 Uiso 1 1 calc R U . . .
H19F H 0.4058 0.1181 -0.5442 0.095 Uiso 1 1 calc R U . . .
C20C C 0.3216(8) 0.0494(3) -0.5990(2) 0.0609(19) Uani 1 1 d . U . . .
C21C C 0.3527(8) -0.0040(3) -0.6001(3) 0.069(2) Uani 1 1 d . U . . .
H21C H 0.3711 -0.0125 -0.5725 0.082 Uiso 1 1 calc R U . . .
C22C C 0.3571(9) -0.0452(4) -0.6415(3) 0.074(2) Uani 1 1 d . U . . .
H22C H 0.3806 -0.0822 -0.6427 0.089 Uiso 1 1 calc R U . . .
C23C C 0.3276(8) -0.0326(3) -0.6808(3) 0.069(2) Uani 1 1 d . U . . .
H23C H 0.3316 -0.0604 -0.7097 0.083 Uiso 1 1 calc R U . . .
C24C C 0.2922(8) 0.0207(3) -0.6780(2) 0.066(2) Uani 1 1 d . U . . .
H24C H 0.2682 0.0290 -0.7054 0.079 Uiso 1 1 calc R U . . .
N4C N 0.2899(7) 0.0618(2) -0.63793(19) 0.0649(17) Uani 1 1 d . U . . .
C25C C -0.2946(8) 0.0176(3) -0.6960(2) 0.061(2) Uani 1 1 d . U . . .
H25E H -0.3734 0.0247 -0.7127 0.073 Uiso 1 1 calc R U . . .
H25F H -0.2927 -0.0241 -0.7023 0.073 Uiso 1 1 calc R U . . .
C26C C -0.2897(8) 0.0471(3) -0.6455(2) 0.058(2) Uani 1 1 d . U . . .
C27C C -0.3344(7) 0.0196(3) -0.6194(3) 0.0580(19) Uani 1 1 d . U . . .
H27C H -0.3640 -0.0195 -0.6324 0.070 Uiso 1 1 calc R U . . .
C28C C -0.3364(8) 0.0489(4) -0.5739(3) 0.068(2) Uani 1 1 d . U . . .
H28C H -0.3670 0.0298 -0.5554 0.082 Uiso 1 1 calc R U . . .
C29C C -0.2952(8) 0.1044(4) -0.5555(3) 0.070(2) Uani 1 1 d . U . . .
H29C H -0.2984 0.1249 -0.5244 0.084 Uiso 1 1 calc R U . . .
C30C C -0.2486(9) 0.1311(4) -0.5823(3) 0.078(3) Uani 1 1 d . U . . .
H30C H -0.2177 0.1700 -0.5696 0.094 Uiso 1 1 calc R U . . .
N5C N -0.2466(8) 0.1015(3) -0.6276(2) 0.0734(19) Uani 1 1 d . U . . .
C31C C -0.2210(8) 0.0351(3) -0.7618(2) 0.063(2) Uani 1 1 d D U . . .
H31E H -0.3095 0.0423 -0.7680 0.076 Uiso 1 1 calc R U . . .
H31F H -0.2097 -0.0039 -0.7819 0.076 Uiso 1 1 calc R U . . .
C32C C -0.1427(8) 0.0781(3) -0.7730(2) 0.062(2) Uani 1 1 d D U . . .
C33C C -0.1238(7) 0.0699(3) -0.8168(2) 0.0522(18) Uani 0.5 1 d D U P A 1
H33C H -0.1447 0.0336 -0.8398 0.063 Uiso 0.5 1 calc R U P A 1
C34C C -0.075(6) 0.1139(12) -0.8273(8) 0.072(13) Uani 0.5 1 d D U P A 1
H34C H -0.0528 0.1080 -0.8565 0.086 Uiso 0.5 1 calc R U P A 1
C35C C -0.059(2) 0.1677(7) -0.7942(5) 0.075(7) Uani 0.5 1 d D U P A 1
H35C H -0.0308 0.1997 -0.8013 0.090 Uiso 0.5 1 calc R U P A 1
C36C C -0.0840(19) 0.1748(6) -0.7509(5) 0.068(5) Uani 0.5 1 d D U P A 1
H36C H -0.0646 0.2109 -0.7275 0.082 Uiso 0.5 1 calc R U P A 1
N6C N -0.1352(13) 0.1313(4) -0.7416(4) 0.052(3) Uani 0.5 1 d D U P A 1
C33X C -0.1238(7) 0.0699(3) -0.8168(2) 0.0522(18) Uani 0.5 1 d . U P A 2
H33X H -0.1590 0.0365 -0.8411 0.063 Uiso 0.5 1 calc R U P A 2
C34X C -0.052(6) 0.1116(13) -0.8250(7) 0.059(7) Uani 0.5 1 d D U P A 2
H34X H -0.0440 0.1076 -0.8556 0.071 Uiso 0.5 1 calc R U P A 2
C35X C 0.0091(14) 0.1588(6) -0.7896(5) 0.044(4) Uani 0.5 1 d D U P A 2
H35X H 0.0579 0.1871 -0.7952 0.053 Uiso 0.5 1 calc R U P A 2
C36X C -0.0053(13) 0.1622(5) -0.7463(4) 0.042(3) Uani 0.5 1 d D U P A 2
H36X H 0.0328 0.1943 -0.7213 0.050 Uiso 0.5 1 calc R U P A 2
N6X N -0.0713(11) 0.1219(4) -0.7378(4) 0.042(3) Uani 0.5 1 d D U P A 2
O41C O 0.1285(9) 0.2259(3) -0.6110(3) 0.107(2) Uani 1 1 d . U . . .
O42C O -0.0851(9) 0.2188(3) -0.6378(3) 0.121(2) Uani 1 1 d . U . . .
C41C C 0.0275(15) 0.2432(4) -0.6138(4) 0.101(3) Uani 1 1 d . U . . .
C42C C 0.0115(16) 0.3082(4) -0.5894(4) 0.164(6) Uani 1 1 d . U . . .
H42G H 0.0421 0.3184 -0.5566 0.247 Uiso 1 1 calc R U . . .
H42H H -0.0764 0.3154 -0.5943 0.247 Uiso 1 1 calc R U . . .
H42I H 0.0589 0.3314 -0.6022 0.247 Uiso 1 1 calc R U . . .
O51C O 0.1276(16) 0.1432(7) -0.7034(4) 0.102(4) Uani 0.5 1 d D U P A 1
O52C O 0.3261(17) 0.1471(6) -0.6874(4) 0.084(3) Uani 0.5 1 d D U P A 1
C51C C 0.235(2) 0.1423(11) -0.7155(6) 0.092(5) Uani 0.5 1 d D U P A 1
C52C C 0.243(2) 0.1331(12) -0.7648(6) 0.109(8) Uani 0.5 1 d D U P A 1
H52G H 0.3227 0.1179 -0.7715 0.163 Uiso 0.5 1 calc R U P A 1
H52H H 0.2369 0.1696 -0.7705 0.163 Uiso 0.5 1 calc R U P A 1
H52I H 0.1753 0.1060 -0.7845 0.163 Uiso 0.5 1 calc R U P A 1
O51X O 0.2255(12) 0.1365(4) -0.6968(3) 0.045(2) Uani 0.5 1 d D U P A 2
O52X O 0.4299(10) 0.1310(4) -0.6857(3) 0.045(2) Uani 0.5 1 d D U P A 2
C51X C 0.3329(16) 0.1281(6) -0.7112(4) 0.039(3) Uani 0.5 1 d D U P A 2
C52X C 0.3276(17) 0.1150(8) -0.7620(4) 0.057(4) Uani 0.5 1 d D U P A 2
H52J H 0.2492 0.0932 -0.7785 0.085 Uiso 0.5 1 calc R U P A 2
H52K H 0.3970 0.0924 -0.7719 0.085 Uiso 0.5 1 calc R U P A 2
H52L H 0.3332 0.1508 -0.7687 0.085 Uiso 0.5 1 calc R U P A 2
O61C O -0.3617(12) 0.1494(5) -0.7028(5) 0.062(3) Uani 0.5 1 d D U P A 1
O61X O -0.2941(13) 0.1637(6) -0.6923(5) 0.073(4) Uani 0.5 1 d D U P A 2
Cl1 Cl 1.22812(14) 0.53444(6) -0.03860(5) 0.0377(4) Uani 1 1 d D U . . .
O11 O 1.2143(5) 0.59332(19) -0.0180(2) 0.0683(15) Uani 1 1 d D U . . .
O12 O 1.2333(7) 0.5220(2) -0.08572(18) 0.087(2) Uani 1 1 d D U . . .
O13 O 1.3414(5) 0.5194(3) -0.0191(2) 0.0912(19) Uani 1 1 d D U . . .
O14 O 1.1318(5) 0.5004(2) -0.0331(2) 0.0850(19) Uani 1 1 d D U . . .
Cl2 Cl 1.11775(12) 0.78124(5) -0.03116(5) 0.0304(3) Uani 1 1 d D U . . .
O21 O 1.0035(4) 0.8019(2) -0.0447(2) 0.0677(15) Uani 1 1 d D U . . .
O22 O 1.1331(5) 0.7291(2) -0.0653(2) 0.0811(18) Uani 1 1 d D U . . .
O23 O 1.1125(6) 0.7701(3) 0.0098(2) 0.0870(19) Uani 1 1 d D U . . .
O24 O 1.2161(5) 0.8215(2) -0.02492(18) 0.0697(16) Uani 1 1 d D U . . .
Cl3 Cl 0.35901(15) 0.15009(7) -0.26168(5) 0.0417(4) Uani 1 1 d D U . . .
O31 O 0.2739(4) 0.1207(2) -0.24516(16) 0.0560(13) Uani 1 1 d D U . . .
O32 O 0.3077(6) 0.2000(2) -0.2670(2) 0.0861(19) Uani 1 1 d D U . . .
O33 O 0.4691(5) 0.1689(3) -0.22920(19) 0.0820(18) Uani 1 1 d D U . . .
O34 O 0.3870(6) 0.1153(2) -0.30381(19) 0.0852(19) Uani 1 1 d D U . . .
Cl4 Cl 0.5340(2) 0.12936(10) -0.44167(7) 0.0747(6) Uani 1 1 d D U . . .
O41 O 0.6386(6) 0.1475(3) -0.4066(2) 0.104(2) Uani 1 1 d D U . . .
O42 O 0.5506(7) 0.0785(3) -0.4771(2) 0.106(2) Uani 1 1 d D U . . .
O43 O 0.4974(15) 0.1715(3) -0.4555(3) 0.258(6) Uani 1 1 d D U . . .
O44 O 0.4482(9) 0.1129(5) -0.4198(4) 0.200(5) Uani 1 1 d D U . . .
Cl5 Cl 0.24749(15) 0.40707(8) -0.26445(6) 0.0514(4) Uani 0.5 1 d D U P B 1
O51 O 0.3622(4) 0.4046(2) -0.27976(19) 0.0724(16) Uani 0.5 1 d D U P B 1
O52 O 0.2040(9) 0.4600(4) -0.2715(4) 0.064(3) Uani 0.5 1 d D U P B 1
O53 O 0.1615(13) 0.3633(5) -0.2882(5) 0.071(4) Uani 0.5 1 d D U P B 1
O54 O 0.2575(12) 0.4211(7) -0.2157(3) 0.079(4) Uani 0.5 1 d D U P B 1
Cl5' Cl 0.24749(15) 0.40707(8) -0.26445(6) 0.0514(4) Uani 0.5 1 d D U P C 2
O51' O 0.3622(4) 0.4046(2) -0.27976(19) 0.0724(16) Uani 0.5 1 d D U P C 2
O52' O 0.2645(14) 0.3586(6) -0.2469(6) 0.119(5) Uani 0.5 1 d D U P C 2
O53' O 0.1430(13) 0.3825(7) -0.2975(5) 0.082(5) Uani 0.5 1 d D U P C 2
O54' O 0.2368(13) 0.4521(6) -0.2272(5) 0.103(5) Uani 0.5 1 d D U P C 2
Cl6 Cl -0.89926(16) -0.07138(7) -0.80962(6) 0.0447(4) Uani 1 1 d D U . . .
O61 O -0.7874(5) -0.0888(2) -0.79090(19) 0.0811(17) Uani 1 1 d D U . . .
O62 O -0.9034(6) -0.0883(2) -0.85793(16) 0.0746(16) Uani 1 1 d D U . . .
O63 O -0.9022(6) -0.0112(2) -0.7910(2) 0.0780(17) Uani 1 1 d D U . . .
O64 O -1.0009(6) -0.1001(3) -0.8015(2) 0.094(2) Uani 1 1 d D U . . .
Cl7 Cl -0.49635(17) 0.03861(7) -0.87556(6) 0.0490(4) Uani 1 1 d D U . . .
O71 O -0.5861(6) -0.0035(2) -0.8785(3) 0.124(3) Uani 1 1 d D U . . .
O72 O -0.4182(6) 0.0170(2) -0.9089(2) 0.0784(18) Uani 1 1 d D U . . .
O73 O -0.4239(7) 0.0579(4) -0.8326(2) 0.136(3) Uani 1 1 d D U . . .
O74 O -0.5546(5) 0.0858(2) -0.8818(2) 0.0773(17) Uani 1 1 d D U . . .
Cl8 Cl -0.6453(3) 0.28631(14) -0.71667(12) 0.1181(11) Uani 1 1 d D U . . .
O81 O -0.7561(10) 0.2785(4) -0.7031(5) 0.206(5) Uani 1 1 d D U . . .
O82 O -0.6468(10) 0.2609(4) -0.7641(3) 0.161(4) Uani 1 1 d D U . . .
O83 O -0.6198(7) 0.3448(3) -0.7073(3) 0.122(3) Uani 1 1 d D U . . .
O84 O -0.5553(10) 0.2636(4) -0.6930(3) 0.169(4) Uani 1 1 d D U . . .
Cl9 Cl -0.0669(4) 0.2786(2) -0.47679(14) 0.0677(12) Uiso 0.579(6) 1 d D . P D 1
O91 O 0.0053(14) 0.3277(6) -0.4699(6) 0.162(3) Uiso 0.579(6) 1 d D U P D 1
O92 O -0.1637(13) 0.2992(7) -0.4552(6) 0.162(3) Uiso 0.579(6) 1 d D U P D 1
O93 O -0.0006(18) 0.2423(7) -0.4552(6) 0.162(3) Uiso 0.579(6) 1 d D U P D 1
O94 O -0.1028(16) 0.2489(7) -0.5227(4) 0.162(3) Uiso 0.579(6) 1 d D U P D 1
Cl9' Cl -0.0549(6) 0.2543(3) -0.4699(2) 0.0768(18) Uiso 0.421(6) 1 d D . P D 2
O91' O -0.1652(14) 0.2204(8) -0.4837(7) 0.162(3) Uiso 0.421(6) 1 d D U P D 2
O92' O 0.002(2) 0.2739(10) -0.4994(7) 0.162(3) Uiso 0.421(6) 1 d D U P D 2
O93' O -0.064(2) 0.2913(8) -0.4260(5) 0.162(3) Uiso 0.421(6) 1 d D U P D 2
O94' O 0.0499(17) 0.2221(10) -0.4589(8) 0.162(3) Uiso 0.421(6) 1 d D U P D 2
O1 O -0.8447(5) 0.0244(3) -0.8769(2) 0.0749(17) Uani 1 1 d D . . . .
H1A H -0.774(4) 0.022(4) -0.883(3) 0.112 Uiso 1 1 d D U . . .
H1B H -0.850(8) 0.008(4) -0.858(3) 0.112 Uiso 1 1 d D U . . .
O2 O -0.5598(9) -0.0048(4) -0.7770(3) 0.054(3) Uani 0.5 1 d . . P . .
O3 O -0.4948(17) 0.1980(8) -0.8095(6) 0.050(5) Uiso 0.25 1 d . . P E 1
C3 C -0.4119(13) 0.1823(6) -0.7788(5) 0.046(3) Uiso 0.25 1 d . . P E 1
C3' C -0.4119(13) 0.1823(6) -0.7788(5) 0.046(3) Uiso 0.25 1 d . . P F 2
O3' O -0.2899(18) 0.2077(8) -0.7576(7) 0.057(5) Uiso 0.25 1 d . . P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O41A In1A O1A 98.92(14) ?
O41A In1A O51A 91.63(15) ?
O1A In1A O51A 83.61(13) ?
O41A In1A N3A 100.86(15) ?
O1A In1A N3A 154.79(16) ?
O51A In1A N3A 80.37(15) ?
O41A In1A N4A 93.99(15) ?
O1A In1A N4A 88.73(14) ?
O51A In1A N4A 171.12(15) ?
N3A In1A N4A 105.26(16) ?
O41A In1A N1A 169.25(15) ?
O1A In1A N1A 86.67(14) ?
O51A In1A N1A 98.15(15) ?
N3A In1A N1A 76.55(15) ?
N4A In1A N1A 76.87(16) ?
O41A In1A In2A 78.24(10) ?
O1A In1A In2A 31.22(10) ?
O51A In1A In2A 61.33(9) ?
N3A In1A In2A 141.53(12) ?
N4A In1A In2A 113.19(11) ?
N1A In1A In2A 110.40(11) ?
O52A In2A O1A 101.94(14) ?
O52A In2A O42A 92.41(15) ?
O1A In2A O42A 85.67(14) ?
O52A In2A N5A 96.32(15) ?
O1A In2A N5A 158.78(15) ?
O42A In2A N5A 82.82(16) ?
O52A In2A N6A 93.25(15) ?
O1A In2A N6A 89.59(15) ?
O42A In2A N6A 173.26(15) ?
N5A In2A N6A 100.17(16) ?
O52A In2A N2A 166.10(15) ?
O1A In2A N2A 87.55(14) ?
O42A In2A N2A 98.47(15) ?
N5A In2A N2A 76.63(16) ?
N6A In2A N2A 76.52(15) ?
O52A In2A In1A 80.71(10) ?
O1A In2A In1A 31.46(9) ?
O42A In2A In1A 63.57(10) ?
N5A In2A In1A 145.96(12) ?
N6A In2A In1A 113.83(11) ?
N2A In2A In1A 111.87(11) ?
C1A O1A In2A 121.8(3) ?
C1A O1A In1A 120.9(3) ?
In2A O1A In1A 117.32(16) y
O1A C1A C2A 120.1(4) ?
O1A C1A C10A 118.3(5) ?
C2A C1A C10A 121.6(5) ?
C1A C2A C3A 118.9(5) ?
C1A C2A C11A 121.0(5) ?
C3A C2A C11A 120.0(5) ?
C2A C3A C4A 121.8(5) ?
C9A C4A C3A 117.4(5) ?
C9A C4A C5A 120.3(4) ?
C3A C4A C5A 122.2(5) ?
C4A C5A C7A 112.6(4) ?
C4A C5A C8A 108.8(4) ?
C7A C5A C8A 109.4(5) ?
C4A C5A C6A 109.8(4) ?
C7A C5A C6A 106.5(5) ?
C8A C5A C6A 109.8(4) ?
C4A C9A C10A 122.9(5) ?
C9A C10A C1A 117.3(5) ?
C9A C10A C12A 121.8(4) ?
C1A C10A C12A 120.9(5) ?
N1A C11A C2A 113.3(4) ?
C19A N1A C13A 110.0(4) ?
C19A N1A C11A 111.2(4) ?
C13A N1A C11A 109.5(4) ?
C19A N1A In1A 107.3(3) ?
C13A N1A In1A 106.1(3) ?
C11A N1A In1A 112.6(3) ?
C10A C12A N2A 111.8(4) ?
C25A N2A C31A 109.1(4) ?
C25A N2A C12A 111.9(4) ?
C31A N2A C12A 111.3(4) ?
C25A N2A In2A 105.0(3) ?
C31A N2A In2A 109.7(3) ?
C12A N2A In2A 109.7(3) ?
N1A C13A C14A 110.9(4) ?
N3A C14A C15A 120.9(5) ?
N3A C14A C13A 117.6(4) ?
C15A C14A C13A 121.4(5) ?
C16A C15A C14A 119.3(6) ?
C15A C16A C17A 119.2(5) ?
C16A C17A C18A 119.7(5) ?
N3A C18A C17A 120.5(6) ?
C18A N3A C14A 120.2(5) ?
C18A N3A In1A 124.6(4) ?
C14A N3A In1A 115.0(3) ?
N1A C19A C20A 112.9(4) ?
N4A C20A C21A 121.2(5) ?
N4A C20A C19A 115.8(5) ?
C21A C20A C19A 122.9(5) ?
C22A C21A C20A 119.8(6) ?
C21A C22A C23A 119.5(5) ?
C24A C23A C22A 118.8(6) ?
N4A C24A C23A 121.2(5) ?
C24A N4A C20A 119.5(5) ?
C24A N4A In1A 123.8(4) ?
C20A N4A In1A 115.5(3) ?
N2A C25A C26A 111.2(4) ?
N5A C26A C27A 121.1(5) ?
N5A C26A C25A 116.1(5) ?
C27A C26A C25A 122.7(5) ?
C26A C27A C28A 119.1(5) ?
C27A C28A C29A 119.0(6) ?
C30A C29A C28A 118.6(6) ?
N5A C30A C29A 122.5(5) ?
C30A N5A C26A 119.3(5) ?
C30A N5A In2A 125.5(4) ?
C26A N5A In2A 115.1(4) ?
N2A C31A C32A 113.3(4) ?
N6A C32A C33A 122.1(5) ?
N6A C32A C31A 115.7(5) ?
C33A C32A C31A 121.9(5) ?
C32A C33A C34A 119.4(5) ?
C35A C34A C33A 118.5(5) ?
C36A C35A C34A 119.2(5) ?
N6A C36A C35A 122.4(5) ?
C36A N6A C32A 118.2(5) ?
C36A N6A In2A 124.3(3) ?
C32A N6A In2A 115.7(3) ?
C41A O41A In1A 125.9(3) ?
C41A O42A In2A 147.5(4) ?
O42A C41A O41A 124.0(5) ?
O42A C41A C42A 118.7(5) ?
O41A C41A C42A 117.3(5) ?
C51A O51A In1A 149.8(3) ?
C51A O52A In2A 122.3(3) ?
O51A C51A O52A 125.0(5) ?
O51A C51A C52A 119.2(5) ?
O52A C51A C52A 115.8(5) ?
O41B In1B O1B 86.83(14) ?
O41B In1B O51B 115.43(18) ?
O1B In1B O51B 119.92(16) ?
O41B In1B N4B 160.09(17) ?
O1B In1B N4B 85.31(14) ?
O51B In1B N4B 84.28(19) ?
O41B In1B N3B 83.88(16) ?
O1B In1B N3B 157.36(16) ?
O51B In1B N3B 82.68(17) ?
N4B In1B N3B 96.61(16) ?
O41B In1B O52B 79.07(17) ?
O1B In1B O52B 76.54(17) ?
O51B In1B O52B 56.86(18) ?
N4B In1B O52B 116.61(18) ?
N3B In1B O52B 121.50(18) ?
O41B In1B N1B 87.01(16) ?
O1B In1B N1B 86.23(14) ?
O51B In1B N1B 144.82(17) ?
N4B In1B N1B 74.25(16) ?
N3B In1B N1B 72.73(16) ?
O52B In1B N1B 158.30(18) ?
O41B In1B C51B 96.9(2) ?
O1B In1B C51B 99.57(19) ?
O51B In1B C51B 28.4(2) ?
N4B In1B C51B 102.5(2) ?
N3B In1B C51B 102.0(2) ?
O52B In1B C51B 28.50(19) ?
N1B In1B C51B 173.2(2) ?
O41B In1B In2B 69.47(11) ?
O1B In1B In2B 28.38(9) ?
O51B In1B In2B 106.22(13) ?
N4B In1B In2B 109.21(11) ?
N3B In1B In2B 153.24(12) ?
O52B In1B In2B 52.49(14) ?
N1B In1B In2B 107.03(11) ?
C51B In1B In2B 79.66(17) ?
O42B In2B O1B 88.40(15) ?
O42B In2B N5B 110.5(2) ?
O1B In2B N5B 113.19(17) ?
O42B In2B N6B 99.28(17) ?
O1B In2B N6B 88.00(16) ?
N5B In2B N6B 143.24(19) ?
O42B In2B O61B 78.16(18) ?
O1B In2B O61B 162.94(18) ?
N5B In2B O61B 81.7(2) ?
N6B In2B O61B 83.9(2) ?
O42B In2B N2B 173.26(17) ?
O1B In2B N2B 87.49(15) ?
N5B In2B N2B 76.1(2) ?
N6B In2B N2B 75.24(18) ?
O61B In2B N2B 104.83(18) ?
O42B In2B In1B 67.17(11) ?
O1B In2B In1B 28.69(9) ?
N5B In2B In1B 101.59(14) ?
N6B In2B In1B 109.72(12) ?
O61B In2B In1B 144.16(14) ?
N2B In2B In1B 110.63(12) ?
C1B O1B In2B 117.1(3) ?
C1B O1B In1B 119.5(3) ?
In2B O1B In1B 122.93(16) y
O1B C1B C2B 120.9(5) ?
O1B C1B C10B 118.4(5) ?
C2B C1B C10B 120.7(5) ?
C1B C2B C3B 119.2(5) ?
C1B C2B C11B 120.7(5) ?
C3B C2B C11B 120.1(5) ?
C2B C3B C4B 121.9(5) ?
C9B C4B C3B 116.9(5) ?
C9B C4B C5B 120.9(5) ?
C3B C4B C5B 122.1(5) ?
C8B C5B C4B 109.1(5) ?
C8B C5B C7B 108.4(5) ?
C4B C5B C7B 112.3(4) ?
C8B C5B C6B 109.7(4) ?
C4B C5B C6B 110.3(5) ?
C7B C5B C6B 107.0(5) ?
C10B C9B C4B 122.7(5) ?
C9B C10B C1B 118.5(5) ?
C9B C10B C12B 121.9(5) ?
C1B C10B C12B 119.7(5) ?
C2B C11B N1B 110.4(4) ?
C19B N1B C13B 109.9(4) ?
C19B N1B C11B 110.1(4) ?
C13B N1B C11B 110.0(4) ?
C19B N1B In1B 111.3(3) ?
C13B N1B In1B 106.5(3) ?
C11B N1B In1B 108.9(3) ?
C10B C12B N2B 112.4(4) ?
C31B N2B C25B 113.0(5) ?
C31B N2B C12B 111.1(5) ?
C25B N2B C12B 107.9(5) ?
C31B N2B In2B 109.4(3) ?
C25B N2B In2B 108.1(4) ?
C12B N2B In2B 107.1(3) ?
N1B C13B C14B 109.0(4) ?
N3B C14B C15B 121.2(6) ?
N3B C14B C13B 116.0(5) ?
C15B C14B C13B 122.9(6) ?
C16B C15B C14B 119.6(6) ?
C15B C16B C17B 119.0(6) ?
C18B C17B C16B 118.6(6) ?
N3B C18B C17B 123.0(6) ?
C18B N3B C14B 118.5(5) ?
C18B N3B In1B 125.4(4) ?
C14B N3B In1B 115.6(4) ?
N1B C19B C20B 112.6(5) ?
N4B C20B C21B 121.7(5) ?
N4B C20B C19B 116.8(5) ?
C21B C20B C19B 121.3(6) ?
C20B C21B C22B 119.4(6) ?
C23B C22B C21B 118.5(6) ?
C24B C23B C22B 119.5(6) ?
N4B C24B C23B 122.5(6) ?
C24B N4B C20B 118.3(5) ?
C24B N4B In1B 123.7(4) ?
C20B N4B In1B 116.8(4) ?
N2B C25B C26B 115.1(6) ?
N5B C26B C27B 121.3(8) ?
N5B C26B C25B 117.8(6) ?
C27B C26B C25B 120.8(8) ?
C28B C27B C26B 118.3(9) ?
C29B C28B C27B 119.9(10) ?
C28B C29B C30B 120.5(10) ?
N5B C30B C29B 120.5(10) ?
C26B N5B C30B 119.5(7) ?
C26B N5B In2B 118.3(5) ?
C30B N5B In2B 122.2(6) ?
N2B C31B C32B 113.3(5) ?
N6B C32B C33B 121.3(6) ?
N6B C32B C31B 116.9(6) ?
C33B C32B C31B 121.7(5) ?
C32B C33B C34B 119.4(6) ?
C35B C34B C33B 119.4(7) ?
C36B C35B C34B 118.4(6) ?
N6B C36B C35B 122.0(6) ?
C32B N6B C36B 119.5(6) ?
C32B N6B In2B 117.5(4) ?
C36B N6B In2B 122.5(4) ?
C41B O41B In1B 132.2(4) ?
C41B O42B In2B 140.5(4) ?
O41B C41B O42B 127.0(6) ?
O41B C41B C42B 119.0(6) ?
O42B C41B C42B 114.0(6) ?
C51B O51B In1B 94.2(4) ?
C51B O52B In1B 89.7(4) ?
O51B C51B O52B 119.0(7) ?
O51B C51B C52B 120.3(7) ?
O52B C51B C52B 120.6(7) ?
O51B C51B In1B 57.4(4) ?
O52B C51B In1B 61.8(4) ?
C52B C51B In1B 176.6(5) ?
O41C In1C O1C 96.0(3) ?
O41C In1C O51C 92.1(5) ?
O1C In1C O51C 81.3(4) ?
O41C In1C N3C 74.1(6) ?
O1C In1C N3C 151.3(4) ?
O51C In1C N3C 125.1(6) ?
O41C In1C N1C 96.3(3) ?
O1C In1C N1C 86.8(2) ?
O51C In1C N1C 166.1(4) ?
N3C In1C N1C 68.1(4) ?
O41C In1C O52C 111.3(4) ?
O1C In1C O52C 127.7(4) ?
O51C In1C O52C 55.0(5) ?
N3C In1C O52C 80.6(5) ?
N1C In1C O52C 130.5(5) ?
O41C In1C N4C 165.6(3) ?
O1C In1C N4C 87.1(2) ?
O51C In1C N4C 102.2(5) ?
N3C In1C N4C 96.6(5) ?
N1C In1C N4C 69.8(2) ?
O52C In1C N4C 77.1(4) ?
O41C In1C C51C 103.7(6) ?
O1C In1C C51C 105.8(5) ?
O51C In1C C51C 28.5(6) ?
N3C In1C C51C 102.8(6) ?
N1C In1C C51C 155.0(6) ?
O52C In1C C51C 26.5(6) ?
N4C In1C C51C 88.9(6) ?
O41C In1C In2C 72.2(3) ?
O1C In1C In2C 31.04(17) ?
O51C In1C In2C 63.6(4) ?
N3C In1C In2C 145.5(5) ?
N1C In1C In2C 108.6(2) ?
O52C In1C In2C 118.5(4) ?
N4C In1C In2C 114.92(16) ?
C51C In1C In2C 92.0(5) ?
N5C In2C O42C 110.3(3) ?
N5C In2C O61C 91.0(4) ?
O42C In2C O61C 104.5(4) ?
N5C In2C N6C 154.3(3) ?
O42C In2C N6C 95.4(3) ?
O61C In2C N6C 81.9(5) ?
N5C In2C N2C 79.1(2) ?
O42C In2C N2C 157.3(3) ?
O61C In2C N2C 95.7(4) ?
N6C In2C N2C 77.1(3) ?
N5C In2C O1C 84.9(3) ?
O42C In2C O1C 80.9(3) ?
O61C In2C O1C 174.1(3) ?
N6C In2C O1C 100.1(4) ?
N2C In2C O1C 79.4(2) ?
N5C In2C In1C 104.9(2) ?
O42C In2C In1C 61.0(2) ?
O61C In2C In1C 161.3(3) ?
N6C In2C In1C 87.6(4) ?
N2C In2C In1C 97.0(2) ?
O1C In2C In1C 24.49(11) ?
N4C In1X O51X 94.7(3) ?
N4C In1X N3X 110.6(5) ?
O51X In1X N3X 113.6(5) ?
N4C In1X N1C 80.1(2) ?
O51X In1X N1C 166.5(4) ?
N3X In1X N1C 79.9(4) ?
N4C In1X O41C 157.5(3) ?
O51X In1X O41C 92.6(4) ?
N3X In1X O41C 85.6(5) ?
N1C In1X O41C 88.0(3) ?
N4C In1X O1C 85.6(2) ?
O51X In1X O1C 87.9(4) ?
N3X In1X O1C 150.8(4) ?
N1C In1X O1C 79.3(2) ?
O41C In1X O1C 73.4(2) ?
N4C In1X In2X 103.7(2) ?
O51X In1X In2X 74.5(4) ?
N3X In1X In2X 143.5(5) ?
N1C In1X In2X 94.4(2) ?
O41C In1X In2X 58.0(2) ?
O1C In1X In2X 21.85(13) ?
O1C In2X O42C 100.8(3) ?
O1C In2X N6X 103.3(4) ?
O42C In2X N6X 102.6(3) ?
O1C In2X O61X 170.2(4) ?
O42C In2X O61X 77.3(5) ?
N6X In2X O61X 86.5(5) ?
O1C In2X N2C 92.1(2) ?
O42C In2X N2C 167.0(3) ?
N6X In2X N2C 75.6(3) ?
O61X In2X N2C 89.7(4) ?
O1C In2X N5C 93.2(3) ?
O42C In2X N5C 104.5(3) ?
N6X In2X N5C 144.8(3) ?
O61X In2X N5C 78.1(4) ?
N2C In2X N5C 72.9(2) ?
O1C In2X In1X 29.48(15) ?
O42C In2X In1X 80.6(3) ?
N6X In2X In1X 87.1(3) ?
O61X In2X In1X 155.0(4) ?
N2C In2X In1X 112.0(2) ?
N5C In2X In1X 119.1(2) ?
C1C O1C In2X 119.1(5) ?
C1C O1C In1C 123.0(6) ?
C1C O1C In1X 112.1(5) ?
In2X O1C In1X 128.7(2) y
C1C O1C In2C 112.4(5) ?
In1C O1C In2C 124.5(2) y
O1C C1C C10C 119.7(6) ?
O1C C1C C2C 119.7(6) ?
C10C C1C C2C 120.7(7) ?
C3C C2C C1C 118.7(7) ?
C3C C2C C11C 123.3(7) ?
C1C C2C C11C 118.0(7) ?
C2C C3C C4C 123.3(7) ?
C3C C4C C9C 116.3(7) ?
C3C C4C C5C 122.3(6) ?
C9C C4C C5C 121.4(6) ?
C4C C5C C7C 111.9(6) ?
C4C C5C C8C 108.1(7) ?
C7C C5C C8C 108.8(7) ?
C4C C5C C6C 111.3(6) ?
C7C C5C C6C 108.0(7) ?
C8C C5C C6C 108.6(6) ?
C10C C9C C4C 122.3(6) ?
C9C C10C C1C 118.7(7) ?
C9C C10C C12C 121.7(6) ?
C1C C10C C12C 119.7(6) ?
N1C C11C C2C 110.0(7) ?
C19C N1C C11C 111.4(7) ?
C19C N1C C13C 120.5(12) ?
C11C N1C C13C 98.0(8) ?
C19C N1C C13X 101.0(10) ?
C11C N1C C13X 117.1(8) ?
C19C N1C In1X 101.0(5) ?
C11C N1C In1X 119.8(5) ?
C13X N1C In1X 103.7(8) ?
C19C N1C In1C 114.9(5) ?
C11C N1C In1C 105.8(5) ?
C13C N1C In1C 104.1(10) ?
N2C C12C C10C 112.4(6) ?
C12C N2C C31C 109.5(6) ?
C12C N2C C25C 110.6(5) ?
C31C N2C C25C 111.5(6) ?
C12C N2C In2C 119.5(5) ?
C31C N2C In2C 103.8(4) ?
C25C N2C In2C 101.5(4) ?
C12C N2C In2X 103.4(4) ?
C31C N2C In2X 108.5(4) ?
C25C N2C In2X 113.0(4) ?
C14C C13C N1C 101.1(13) ?
N3C C14C C15C 122.8(12) ?
N3C C14C C13C 117.1(12) ?
C15C C14C C13C 119.9(12) ?
C16C C15C C14C 118.8(13) ?
C15C C16C C17C 118.6(14) ?
C16C C17C C18C 120.8(14) ?
N3C C18C C17C 120.3(14) ?
C18C N3C C14C 118.2(12) ?
C18C N3C In1C 126.5(10) ?
C14C N3C In1C 115.3(9) ?
C14X C13X N1C 116.3(12) ?
N3X C14X C15X 121.5(12) ?
N3X C14X C13X 116.1(12) ?
C15X C14X C13X 122.4(12) ?
C16X C15X C14X 118.8(13) ?
C15X C16X C17X 120.0(14) ?
C18X C17X C16X 119.2(14) ?
N3X C18X C17X 120.7(14) ?
C18X N3X C14X 119.6(13) ?
C18X N3X In1X 124.8(11) ?
C14X N3X In1X 115.6(10) ?
N1C C19C C20C 113.8(7) ?
N4C C20C C21C 121.2(7) ?
N4C C20C C19C 116.2(7) ?
C21C C20C C19C 122.5(7) ?
C20C C21C C22C 119.3(8) ?
C23C C22C C21C 119.7(9) ?
C24C C23C C22C 118.8(8) ?
N4C C24C C23C 122.5(7) ?
C24C N4C C20C 118.5(7) ?
C24C N4C In1X 126.8(5) ?
C20C N4C In1X 114.6(5) ?
C24C N4C In1C 123.0(5) ?
C20C N4C In1C 117.2(5) ?
C26C C25C N2C 111.7(6) ?
N5C C26C C27C 120.9(7) ?
N5C C26C C25C 118.2(6) ?
C27C C26C C25C 120.8(7) ?
C26C C27C C28C 119.5(8) ?
C29C C28C C27C 120.2(8) ?
C28C C29C C30C 119.3(8) ?
C29C C30C N5C 120.1(8) ?
C26C N5C C30C 120.0(7) ?
C26C N5C In2C 114.5(5) ?
C30C N5C In2C 125.4(6) ?
C26C N5C In2X 115.4(5) ?
C30C N5C In2X 121.6(6) ?
N2C C31C C32C 111.6(6) ?
N6C C32C C33C 121.3(7) ?
N6C C32C C31C 112.8(7) ?
C33C C32C C31C 121.4(6) ?
N6X C32C C31C 119.8(7) ?
C34C C33C C32C 119.8(9) ?
C33C C34C C35C 118.1(14) ?
C36C C35C C34C 120.2(13) ?
N6C C36C C35C 120.5(12) ?
C36C N6C C32C 118.6(10) ?
C36C N6C In2C 125.0(9) ?
C32C N6C In2C 115.1(6) ?
C36X C35X C34X 116.3(12) ?
N6X C36X C35X 122.4(11) ?
C36X N6X C32C 121.4(10) ?
C36X N6X In2X 122.0(8) ?
C32C N6X In2X 114.8(7) ?
C41C O41C In1C 134.1(8) ?
C41C O41C In1X 146.6(8) ?
C41C O42C In2X 120.7(7) ?
C41C O42C In2C 138.4(7) ?
O41C C41C O42C 133.3(10) ?
O41C C41C C42C 119.3(13) ?
O42C C41C C42C 107.2(12) ?
C51C O51C In1C 97.6(12) ?
C51C O52C In1C 88.4(14) ?
O52C C51C O51C 118.9(17) ?
O52C C51C C52C 122(2) ?
O51C C51C C52C 119.0(19) ?
O52C C51C In1C 65.0(11) ?
O51C C51C In1C 53.9(9) ?
C52C C51C In1C 172.4(16) ?
C51X O51X In1X 109.8(10) ?
O52X C51X O51X 122.8(11) ?
O52X C51X C52X 121.9(14) ?
O51X C51X C52X 115.3(14) ?
O14 Cl1 O13 108.2(4) ?
O14 Cl1 O11 111.7(3) ?
O13 Cl1 O11 110.3(4) ?
O14 Cl1 O12 110.2(4) ?
O13 Cl1 O12 106.2(4) ?
O11 Cl1 O12 110.1(3) ?
O24 Cl2 O23 110.4(3) ?
O24 Cl2 O21 110.4(3) ?
O23 Cl2 O21 108.5(4) ?
O24 Cl2 O22 110.6(3) ?
O23 Cl2 O22 108.3(4) ?
O21 Cl2 O22 108.6(3) ?
O34 Cl3 O33 110.1(4) ?
O34 Cl3 O32 109.1(4) ?
O33 Cl3 O32 106.3(4) ?
O34 Cl3 O31 111.4(3) ?
O33 Cl3 O31 110.1(3) ?
O32 Cl3 O31 109.7(3) ?
O43 Cl4 O44 111.2(9) ?
O43 Cl4 O41 110.8(6) ?
O44 Cl4 O41 101.9(6) ?
O43 Cl4 O42 114.8(6) ?
O44 Cl4 O42 104.4(5) ?
O41 Cl4 O42 112.8(5) ?
O53 Cl5 O51 116.2(8) ?
O53 Cl5 O54 112.8(8) ?
O51 Cl5 O54 114.0(6) ?
O53 Cl5 O52 108.8(7) ?
O51 Cl5 O52 100.9(5) ?
O54 Cl5 O52 102.2(7) ?
O64 Cl6 O61 109.8(4) ?
O64 Cl6 O63 111.7(4) ?
O61 Cl6 O63 110.0(4) ?
O64 Cl6 O62 107.9(4) ?
O61 Cl6 O62 107.4(4) ?
O63 Cl6 O62 109.9(3) ?
O73 Cl7 O71 111.1(5) ?
O73 Cl7 O74 106.5(5) ?
O71 Cl7 O74 109.3(4) ?
O73 Cl7 O72 108.8(5) ?
O71 Cl7 O72 110.4(4) ?
O74 Cl7 O72 110.7(3) ?
O81 Cl8 O84 107.7(7) ?
O81 Cl8 O83 108.4(6) ?
O84 Cl8 O83 111.9(6) ?
O81 Cl8 O82 113.9(8) ?
O84 Cl8 O82 109.5(6) ?
O83 Cl8 O82 105.4(5) ?
O92 Cl9 O91 102.4(10) ?
O92 Cl9 O94 113.1(11) ?
O91 Cl9 O94 111.3(10) ?
O92 Cl9 O93 110.1(10) ?
O91 Cl9 O93 110.5(10) ?
O94 Cl9 O93 109.4(10) ?
O91' Cl9' O92' 123.0(13) ?
O91' Cl9' O93' 104.3(12) ?
O92' Cl9' O93' 120.2(13) ?
O91' Cl9' O94' 111.4(13) ?
O92' Cl9' O94' 94.6(12) ?
O93' Cl9' O94' 100.4(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
In1A O41A 2.100(4) y
In1A O1A 2.129(3) y
In1A O51A 2.195(4) y
In1A N3A 2.196(4) y
In1A N4A 2.219(4) y
In1A N1A 2.275(4) y
In1A In2A 3.6247(6) y
In2A O52A 2.095(3) y
In2A O1A 2.115(4) y
In2A O42A 2.163(4) y
In2A N5A 2.197(5) y
In2A N6A 2.248(4) y
In2A N2A 2.282(4) y
O1A C1A 1.377(6) ?
C1A C2A 1.380(8) ?
C1A C10A 1.409(7) ?
C2A C3A 1.390(7) ?
C2A C11A 1.507(7) ?
C3A C4A 1.400(7) ?
C4A C9A 1.387(7) ?
C4A C5A 1.523(7) ?
C5A C7A 1.525(8) ?
C5A C8A 1.533(7) ?
C5A C6A 1.551(7) ?
C9A C10A 1.395(7) ?
C10A C12A 1.502(7) ?
C11A N1A 1.504(6) ?
N1A C19A 1.488(7) ?
N1A C13A 1.500(6) ?
C12A N2A 1.503(7) ?
N2A C25A 1.483(7) ?
N2A C31A 1.485(7) ?
C13A C14A 1.521(7) ?
C14A N3A 1.350(7) ?
C14A C15A 1.376(7) ?
C15A C16A 1.370(8) ?
C16A C17A 1.370(8) ?
C17A C18A 1.388(8) ?
C18A N3A 1.329(7) ?
C19A C20A 1.506(7) ?
C20A N4A 1.351(6) ?
C20A C21A 1.367(7) ?
C21A C22A 1.364(8) ?
C22A C23A 1.387(8) ?
C23A C24A 1.378(7) ?
C24A N4A 1.349(6) ?
C25A C26A 1.509(8) ?
C26A N5A 1.343(6) ?
C26A C27A 1.377(8) ?
C27A C28A 1.385(8) ?
C28A C29A 1.388(8) ?
C29A C30A 1.360(8) ?
C30A N5A 1.339(7) ?
C31A C32A 1.523(7) ?
C32A N6A 1.349(6) ?
C32A C33A 1.374(8) ?
C33A C34A 1.389(8) ?
C34A C35A 1.381(8) ?
C35A C36A 1.378(8) ?
C36A N6A 1.348(7) ?
O41A C41A 1.286(6) ?
O42A C41A 1.247(6) ?
C41A C42A 1.473(8) ?
O51A C51A 1.235(6) ?
O52A C51A 1.288(6) ?
C51A C52A 1.495(7) ?
In1B O41B 2.166(4) y
In1B O1B 2.186(3) y
In1B O51B 2.217(5) y
In1B N4B 2.282(5) y
In1B N3B 2.297(5) y
In1B O52B 2.312(5) y
In1B N1B 2.331(5) y
In1B C51B 2.624(7) y
In1B In2B 3.8226(6) y
In2B O42B 2.097(4) y
In2B O1B 2.165(4) y
In2B N5B 2.199(6) y
In2B N6B 2.221(5) y
In2B O61B 2.235(4) y
In2B N2B 2.318(5) y
O1B C1B 1.376(6) ?
C1B C2B 1.382(8) ?
C1B C10B 1.405(7) ?
C2B C3B 1.395(7) ?
C2B C11B 1.491(7) ?
C3B C4B 1.402(7) ?
C4B C9B 1.394(8) ?
C4B C5B 1.528(7) ?
C5B C8B 1.525(8) ?
C5B C7B 1.534(8) ?
C5B C6B 1.535(7) ?
C9B C10B 1.387(7) ?
C10B C12B 1.490(8) ?
C11B N1B 1.504(7) ?
N1B C19B 1.485(7) ?
N1B C13B 1.489(6) ?
C12B N2B 1.527(7) ?
N2B C31B 1.466(8) ?
N2B C25B 1.491(8) ?
C13B C14B 1.500(8) ?
C14B N3B 1.351(7) ?
C14B C15B 1.380(8) ?
C15B C16B 1.376(9) ?
C16B C17B 1.384(9) ?
C17B C18B 1.368(8) ?
C18B N3B 1.339(8) ?
C19B C20B 1.505(8) ?
C20B N4B 1.353(7) ?
C20B C21B 1.380(8) ?
C21B C22B 1.387(9) ?
C22B C23B 1.376(9) ?
C23B C24B 1.373(9) ?
C24B N4B 1.342(7) ?
C25B C26B 1.495(11) ?
C26B N5B 1.318(9) ?
C26B C27B 1.411(11) ?
C27B C28B 1.363(13) ?
C28B C29B 1.345(15) ?
C29B C30B 1.371(13) ?
C30B N5B 1.359(9) ?
C31B C32B 1.509(8) ?
C32B N6B 1.337(7) ?
C32B C33B 1.375(9) ?
C33B C34B 1.391(9) ?
C34B C35B 1.386(9) ?
C35B C36B 1.372(9) ?
C36B N6B 1.361(8) ?
O41B C41B 1.269(8) ?
O42B C41B 1.277(8) ?
C41B C42B 1.514(9) ?
O51B C51B 1.252(8) ?
O52B C51B 1.252(8) ?
C51B C52B 1.497(10) ?
In1C O41C 1.906(8) y
In1C O1C 1.995(6) y
In1C O51C 2.189(13) y
In1C N3C 2.315(14) y
In1C N1C 2.400(7) y
In1C O52C 2.434(16) y
In1C N4C 2.475(7) y
In1C C51C 2.684(17) y
In1C In2C 3.967(2) y
In2C N5C 2.120(6) y
In2C O42C 2.152(7) y
In2C O61C 2.215(13) y
In2C N6C 2.216(11) y
In2C N2C 2.287(6) y
In2C O1C 2.481(7) y
In1X N4C 2.061(7) y
In1X O51X 2.073(10) y
In1X N3X 2.197(15) y
In1X N1C 2.271(6) y
In1X O41C 2.371(9) y
In1X O1C 2.477(6) y
In1X In2X 3.930(2) y
In2X O1C 1.873(6) y
In2X O42C 2.039(7) y
In2X N6X 2.188(11) y
In2X O61X 2.249(13) y
In2X N2C 2.340(6) y
In2X N5C 2.387(7) y
O1C C1C 1.379(8) ?
C1C C10C 1.393(10) ?
C1C C2C 1.400(10) ?
C2C C3C 1.365(10) ?
C2C C11C 1.517(10) ?
C3C C4C 1.394(10) ?
C4C C9C 1.408(9) ?
C4C C5C 1.517(9) ?
C5C C7C 1.519(10) ?
C5C C8C 1.526(10) ?
C5C C6C 1.545(11) ?
C9C C10C 1.382(9) ?
C10C C12C 1.494(10) ?
C11C N1C 1.499(11) ?
N1C C19C 1.463(12) ?
N1C C13C 1.51(2) ?
N1C C13X 1.555(18) ?
C12C N2C 1.492(10) ?
N2C C31C 1.494(9) ?
N2C C25C 1.517(9) ?
C13C C14C 1.498(14) ?
C14C N3C 1.364(12) ?
C14C C15C 1.383(13) ?
C15C C16C 1.355(15) ?
C16C C17C 1.385(15) ?
C17C C18C 1.387(14) ?
C18C N3C 1.343(13) ?
C13X C14X 1.514(13) ?
C14X N3X 1.359(12) ?
C14X C15X 1.376(13) ?
C15X C16X 1.364(15) ?
C16X C17X 1.389(14) ?
C17X C18X 1.374(14) ?
C18X N3X 1.349(13) ?
C19C C20C 1.520(10) ?
C20C N4C 1.353(9) ?
C20C C21C 1.365(11) ?
C21C C22C 1.376(11) ?
C22C C23C 1.365(11) ?
C23C C24C 1.363(11) ?
C24C N4C 1.340(9) ?
C25C C26C 1.504(10) ?
C26C N5C 1.328(9) ?
C26C C27C 1.361(9) ?
C27C C28C 1.380(10) ?
C28C C29C 1.347(12) ?
C29C C30C 1.374(11) ?
C30C N5C 1.374(9) ?
C31C C32C 1.516(8) ?
C32C N6C 1.356(11) ?
C32C C33C 1.372(8) ?
C32C N6X 1.390(11) ?
C33C C34C 1.363(15) ?
C34C C35C 1.387(16) ?
C35C C36C 1.382(13) ?
C36C N6C 1.341(12) ?
C34X C35X 1.396(16) ?
C35X C36X 1.367(12) ?
C36X N6X 1.342(11) ?
O41C C41C 1.195(14) ?
O42C C41C 1.358(15) ?
C41C C42C 1.571(14) ?
O51C C51C 1.29(2) ?
O52C C51C 1.20(2) ?
C51C C52C 1.504(17) ?
O51X C51X 1.32(2) ?
O52X C51X 1.215(18) ?
C51X C52X 1.512(14) ?
Cl1 O14 1.404(5) ?
Cl1 O13 1.410(6) ?
Cl1 O11 1.414(4) ?
Cl1 O12 1.420(5) ?
Cl2 O24 1.400(4) ?
Cl2 O23 1.411(5) ?
Cl2 O21 1.418(5) ?
Cl2 O22 1.419(5) ?
Cl3 O34 1.406(5) ?
Cl3 O33 1.416(5) ?
Cl3 O32 1.417(5) ?
Cl3 O31 1.427(4) ?
Cl4 O43 1.306(8) ?
Cl4 O44 1.373(8) ?
Cl4 O41 1.415(6) ?
Cl4 O42 1.419(6) ?
Cl5 O53 1.357(9) ?
Cl5 O51 1.406(4) ?
Cl5 O54 1.439(9) ?
Cl5 O52 1.479(8) ?
Cl6 O64 1.408(5) ?
Cl6 O61 1.413(5) ?
Cl6 O63 1.419(5) ?
Cl6 O62 1.429(5) ?
Cl7 O73 1.384(7) ?
Cl7 O71 1.393(6) ?
Cl7 O74 1.399(5) ?
Cl7 O72 1.426(5) ?
Cl8 O81 1.374(8) ?
Cl8 O84 1.383(7) ?
Cl8 O83 1.397(7) ?
Cl8 O82 1.411(8) ?
Cl9 O92 1.362(10) ?
Cl9 O91 1.378(10) ?
Cl9 O94 1.379(11) ?
Cl9 O93 1.440(11) ?
Cl9' O91' 1.385(11) ?
Cl9' O92' 1.395(12) ?
Cl9' O93' 1.403(12) ?
Cl9' O94' 1.472(12) ?
O3 C3 1.38(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O61B H61A O92 0.83(2) 2.00(5) 2.745(16) 148(9) 1_655
O61B H61A O91' 0.83(2) 2.47(6) 3.08(2) 131(6) 1_655
O61B H61A O93' 0.83(2) 1.98(3) 2.80(2) 169(9) 1_655
O61B H61B O41 0.83(2) 2.23(6) 2.927(9) 142(8) .
O1 H1A O71 0.82(2) 2.17(4) 2.930(9) 154(8) .
O1 H1B O62 0.84(2) 2.44(7) 3.119(8) 138(9) .
O1 H1B O63 0.84(2) 2.44(3) 3.239(8) 160(9) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
In2A O1A C1A C2A 129.4(4)
In1A O1A C1A C2A -51.4(6)
In2A O1A C1A C10A -50.6(6)
In1A O1A C1A C10A 128.6(4)
O1A C1A C2A C3A -179.2(5)
C10A C1A C2A C3A 0.7(8)
O1A C1A C2A C11A -3.4(8)
C10A C1A C2A C11A 176.6(5)
C1A C2A C3A C4A 1.5(8)
C11A C2A C3A C4A -174.4(5)
C2A C3A C4A C9A -1.7(8)
C2A C3A C4A C5A 175.6(5)
C9A C4A C5A C7A -171.5(5)
C3A C4A C5A C7A 11.3(7)
C9A C4A C5A C8A 67.1(6)
C3A C4A C5A C8A -110.1(5)
C9A C4A C5A C6A -53.1(6)
C3A C4A C5A C6A 129.8(5)
C3A C4A C9A C10A -0.4(8)
C5A C4A C9A C10A -177.7(5)
C4A C9A C10A C1A 2.5(8)
C4A C9A C10A C12A -177.2(5)
O1A C1A C10A C9A 177.3(4)
C2A C1A C10A C9A -2.6(8)
O1A C1A C10A C12A -3.0(7)
C2A C1A C10A C12A 177.0(5)
C1A C2A C11A N1A 63.9(7)
C3A C2A C11A N1A -120.3(5)
C2A C11A N1A C19A 63.1(6)
C2A C11A N1A C13A -175.1(4)
C2A C11A N1A In1A -57.3(5)
C9A C10A C12A N2A -113.0(5)
C1A C10A C12A N2A 67.4(6)
C10A C12A N2A C25A -179.9(4)
C10A C12A N2A C31A 57.7(5)
C10A C12A N2A In2A -63.8(5)
C19A N1A C13A C14A -76.1(6)
C11A N1A C13A C14A 161.4(4)
In1A N1A C13A C14A 39.7(5)
N1A C13A C14A N3A -30.0(7)
N1A C13A C14A C15A 153.7(5)
N3A C14A C15A C16A -3.0(9)
C13A C14A C15A C16A 173.2(5)
C14A C15A C16A C17A 0.6(9)
C15A C16A C17A C18A 1.9(9)
C16A C17A C18A N3A -2.2(9)
C17A C18A N3A C14A -0.2(8)
C17A C18A N3A In1A -175.9(4)
C15A C14A N3A C18A 2.7(8)
C13A C14A N3A C18A -173.6(5)
C15A C14A N3A In1A 178.9(4)
C13A C14A N3A In1A 2.5(6)
C13A N1A C19A C20A 151.2(4)
C11A N1A C19A C20A -87.3(5)
In1A N1A C19A C20A 36.2(5)
N1A C19A C20A N4A -35.9(6)
N1A C19A C20A C21A 147.1(5)
N4A C20A C21A C22A -1.2(8)
C19A C20A C21A C22A 175.6(5)
C20A C21A C22A C23A 0.3(9)
C21A C22A C23A C24A 1.4(9)
C22A C23A C24A N4A -2.2(9)
C23A C24A N4A C20A 1.3(8)
C23A C24A N4A In1A 168.4(4)
C21A C20A N4A C24A 0.5(8)
C19A C20A N4A C24A -176.6(5)
C21A C20A N4A In1A -167.7(4)
C19A C20A N4A In1A 15.2(6)
C31A N2A C25A C26A -74.7(5)
C12A N2A C25A C26A 161.6(4)
In2A N2A C25A C26A 42.7(5)
N2A C25A C26A N5A -38.9(7)
N2A C25A C26A C27A 145.0(5)
N5A C26A C27A C28A -5.1(9)
C25A C26A C27A C28A 170.8(6)
C26A C27A C28A C29A 1.3(10)
C27A C28A C29A C30A 2.4(10)
C28A C29A C30A N5A -2.6(10)
C29A C30A N5A C26A -1.2(9)
C29A C30A N5A In2A 175.2(5)
C27A C26A N5A C30A 5.1(8)
C25A C26A N5A C30A -171.1(5)
C27A C26A N5A In2A -171.7(4)
C25A C26A N5A In2A 12.1(6)
C25A N2A C31A C32A 144.3(4)
C12A N2A C31A C32A -91.7(5)
In2A N2A C31A C32A 29.9(5)
N2A C31A C32A N6A -34.5(6)
N2A C31A C32A C33A 150.8(5)
N6A C32A C33A C34A -3.1(8)
C31A C32A C33A C34A 171.2(5)
C32A C33A C34A C35A 2.6(8)
C33A C34A C35A C36A 0.0(8)
C34A C35A C36A N6A -2.2(9)
C35A C36A N6A C32A 1.8(8)
C35A C36A N6A In2A 166.2(4)
C33A C32A N6A C36A 0.9(8)
C31A C32A N6A C36A -173.8(5)
C33A C32A N6A In2A -164.9(4)
C31A C32A N6A In2A 20.4(6)
In2A O42A C41A O41A -13.2(10)
In2A O42A C41A C42A 167.3(5)
In1A O41A C41A O42A 10.2(7)
In1A O41A C41A C42A -170.2(3)
In1A O51A C51A O52A -15.6(12)
In1A O51A C51A C52A 163.8(5)
In2A O52A C51A O51A 9.1(8)
In2A O52A C51A C52A -170.4(4)
In2B O1B C1B C2B 121.5(4)
In1B O1B C1B C2B -51.1(6)
In2B O1B C1B C10B -58.1(6)
In1B O1B C1B C10B 129.3(4)
O1B C1B C2B C3B 177.6(5)
C10B C1B C2B C3B -2.8(8)
O1B C1B C2B C11B -0.9(8)
C10B C1B C2B C11B 178.7(5)
C1B C2B C3B C4B 2.7(8)
C11B C2B C3B C4B -178.7(5)
C2B C3B C4B C9B -0.4(8)
C2B C3B C4B C5B 176.8(5)
C9B C4B C5B C8B 70.6(6)
C3B C4B C5B C8B -106.5(6)
C9B C4B C5B C7B -169.2(5)
C3B C4B C5B C7B 13.7(7)
C9B C4B C5B C6B -49.9(7)
C3B C4B C5B C6B 133.0(5)
C3B C4B C9B C10B -2.0(8)
C5B C4B C9B C10B -179.3(5)
C4B C9B C10B C1B 2.0(8)
C4B C9B C10B C12B -179.3(5)
O1B C1B C10B C9B -179.9(5)
C2B C1B C10B C9B 0.5(8)
O1B C1B C10B C12B 1.4(7)
C2B C1B C10B C12B -178.2(5)
C1B C2B C11B N1B 69.1(6)
C3B C2B C11B N1B -109.4(6)
C2B C11B N1B C19B 54.6(6)
C2B C11B N1B C13B 175.9(5)
C2B C11B N1B In1B -67.7(5)
C9B C10B C12B N2B -108.7(6)
C1B C10B C12B N2B 70.0(7)
C10B C12B N2B C31B 54.8(6)
C10B C12B N2B C25B 179.1(5)
C10B C12B N2B In2B -64.6(5)
C19B N1B C13B C14B -72.3(6)
C11B N1B C13B C14B 166.3(5)
In1B N1B C13B C14B 48.4(5)
N1B C13B C14B N3B -41.2(7)
N1B C13B C14B C15B 139.2(6)
N3B C14B C15B C16B -3.0(9)
C13B C14B C15B C16B 176.5(6)
C14B C15B C16B C17B 0.3(10)
C15B C16B C17B C18B 1.9(10)
C16B C17B C18B N3B -1.5(10)
C17B C18B N3B C14B -1.1(9)
C17B C18B N3B In1B 170.8(5)
C15B C14B N3B C18B 3.4(8)
C13B C14B N3B C18B -176.2(5)
C15B C14B N3B In1B -169.2(4)
C13B C14B N3B In1B 11.2(6)
C13B N1B C19B C20B 146.6(5)
C11B N1B C19B C20B -92.0(5)
In1B N1B C19B C20B 28.9(5)
N1B C19B C20B N4B -32.6(7)
N1B C19B C20B C21B 152.9(5)
N4B C20B C21B C22B -2.9(8)
C19B C20B C21B C22B 171.2(5)
C20B C21B C22B C23B 1.9(8)
C21B C22B C23B C24B 0.1(9)
C22B C23B C24B N4B -1.3(9)
C23B C24B N4B C20B 0.4(8)
C23B C24B N4B In1B 167.6(4)
C21B C20B N4B C24B 1.7(8)
C19B C20B N4B C24B -172.7(5)
C21B C20B N4B In1B -166.3(4)
C19B C20B N4B In1B 19.2(6)
C31B N2B C25B C26B -144.7(6)
C12B N2B C25B C26B 92.1(6)
In2B N2B C25B C26B -23.4(7)
N2B C25B C26B N5B 20.5(9)
N2B C25B C26B C27B -163.7(6)
N5B C26B C27B C28B 1.8(12)
C25B C26B C27B C28B -173.8(8)
C26B C27B C28B C29B -1.4(15)
C27B C28B C29B C30B 0.9(17)
C28B C29B C30B N5B -0.8(16)
C27B C26B N5B C30B -1.8(10)
C25B C26B N5B C30B 174.0(7)
C27B C26B N5B In2B 178.8(5)
C25B C26B N5B In2B -5.4(8)
C29B C30B N5B C26B 1.2(12)
C29B C30B N5B In2B -179.4(7)
C25B N2B C31B C32B 150.2(5)
C12B N2B C31B C32B -88.5(6)
In2B N2B C31B C32B 29.6(6)
N2B C31B C32B N6B -29.0(7)
N2B C31B C32B C33B 154.6(5)
N6B C32B C33B C34B -1.1(9)
C31B C32B C33B C34B 175.0(5)
C32B C33B C34B C35B 0.6(9)
C33B C34B C35B C36B 0.2(9)
C34B C35B C36B N6B -0.6(9)
C33B C32B N6B C36B 0.8(8)
C31B C32B N6B C36B -175.6(5)
C33B C32B N6B In2B -171.4(4)
C31B C32B N6B In2B 12.2(6)
C35B C36B N6B C32B 0.1(9)
C35B C36B N6B In2B 171.9(4)
In1B O41B C41B O42B -22.4(10)
In1B O41B C41B C42B 159.1(5)
In2B O42B C41B O41B 0.1(12)
In2B O42B C41B C42B 178.6(5)
In1B O51B C51B O52B 4.9(7)
In1B O51B C51B C52B -177.0(6)
In1B O52B C51B O51B -4.7(7)
In1B O52B C51B C52B 177.2(6)
O42C In2X O1C C1C 136.8(5)
N6X In2X O1C C1C -117.3(5)
N2C In2X O1C C1C -41.6(5)
N5C In2X O1C C1C 31.4(5)
In1X In2X O1C C1C -175.7(7)
O42C In2X O1C In1C -42.4(4)
N6X In2X O1C In1C 63.5(4)
N2C In2X O1C In1C 139.2(3)
N5C In2X O1C In1C -147.8(3)
In1X In2X O1C In1C 5.09(12)
O42C In2X O1C In1X -47.5(4)
N6X In2X O1C In1X 58.4(4)
N2C In2X O1C In1X 134.1(3)
N5C In2X O1C In1X -152.9(3)
O42C In2X O1C In2C 112.1(9)
N6X In2X O1C In2C -142.0(9)
N2C In2X O1C In2C -66.3(8)
N5C In2X O1C In2C 6.8(8)
In1X In2X O1C In2C 159.6(8)
In2X O1C C1C C10C 57.4(10)
In1C O1C C1C C10C -123.5(8)
In1X O1C C1C C10C -119.0(8)
In2C O1C C1C C10C 60.7(9)
In2X O1C C1C C2C -124.9(8)
In1C O1C C1C C2C 54.3(11)
In1X O1C C1C C2C 58.7(10)
In2C O1C C1C C2C -121.6(8)
O1C C1C C2C C3C -178.7(8)
C10C C1C C2C C3C -1.0(15)
O1C C1C C2C C11C 4.4(14)
C10C C1C C2C C11C -177.9(9)
C1C C2C C3C C4C 1.8(15)
C11C C2C C3C C4C 178.5(9)
C2C C3C C4C C9C -1.1(13)
C2C C3C C4C C5C -178.4(8)
C3C C4C C5C C7C -148.2(9)
C9C C4C C5C C7C 34.7(11)
C3C C4C C5C C8C 92.0(9)
C9C C4C C5C C8C -85.1(8)
C3C C4C C5C C6C -27.2(10)
C9C C4C C5C C6C 155.6(7)
C3C C4C C9C C10C -0.4(12)
C5C C4C C9C C10C 177.0(7)
C4C C9C C10C C1C 1.0(13)
C4C C9C C10C C12C 179.9(8)
O1C C1C C10C C9C 177.4(8)
C2C C1C C10C C9C -0.3(14)
O1C C1C C10C C12C -1.5(13)
C2C C1C C10C C12C -179.2(9)
C3C C2C C11C N1C 111.5(10)
C1C C2C C11C N1C -71.8(12)
C2C C11C N1C C19C -59.0(9)
C2C C11C N1C C13C 173.8(12)
C2C C11C N1C C13X -174.6(12)
C2C C11C N1C In1X 58.5(9)
C2C C11C N1C In1C 66.6(8)
C9C C10C C12C N2C 114.4(8)
C1C C10C C12C N2C -66.8(10)
C10C C12C N2C C31C 177.2(6)
C10C C12C N2C C25C -59.5(7)
C10C C12C N2C In2C 57.7(7)
C10C C12C N2C In2X 61.7(6)
C19C N1C C13C C14C 70.1(17)
C11C N1C C13C C14C -169.2(13)
C13X N1C C13C C14C 39(3)
In1X N1C C13C C14C -44.5(16)
In1C N1C C13C C14C -60.6(15)
N1C C13C C14C N3C 46(3)
N1C C13C C14C C15C -140(2)
N3C C14C C15C C16C -5(3)
C13C C14C C15C C16C -179(2)
C14C C15C C16C C17C 7(3)
C15C C16C C17C C18C -5(4)
C16C C17C C18C N3C 1(4)
C17C C18C N3C C14C 1(3)
C17C C18C N3C In1C -177.5(19)
C15C C14C N3C C18C 1(3)
C13C C14C N3C C18C 175(2)
C15C C14C N3C In1C 179.4(18)
C13C C14C N3C In1C -6(3)
C19C N1C C13X C14X 72.8(17)
C11C N1C C13X C14X -166.0(14)
C13C N1C C13X C14X -134(5)
In1X N1C C13X C14X -31.6(18)
In1C N1C C13X C14X -47.7(18)
N1C C13X C14X N3X 26(3)
N1C C13X C14X C15X -155(2)
N3X C14X C15X C16X -1(3)
C13X C14X C15X C16X -179(2)
C14X C15X C16X C17X 3(3)
C15X C16X C17X C18X -5(4)
C16X C17X C18X N3X 4(3)
C17X C18X N3X C14X -2(3)
C17X C18X N3X In1X -178.6(16)
C15X C14X N3X C18X 0(3)
C13X C14X N3X C18X 178.7(18)
C15X C14X N3X In1X 177.0(17)
C13X C14X N3X In1X -5(2)
C11C N1C C19C C20C 89.2(8)
C13C N1C C19C C20C -157.0(10)
C13X N1C C19C C20C -145.7(9)
In1X N1C C19C C20C -39.2(7)
In1C N1C C19C C20C -31.1(8)
N1C C19C C20C N4C 30.2(11)
N1C C19C C20C C21C -150.5(8)
N4C C20C C21C C22C 2.9(13)
C19C C20C C21C C22C -176.4(8)
C20C C21C C22C C23C -1.6(14)
C21C C22C C23C C24C -1.1(14)
C22C C23C C24C N4C 2.6(14)
C23C C24C N4C C20C -1.4(13)
C23C C24C N4C In1X 176.5(6)
C23C C24C N4C In1C -168.4(6)
C21C C20C N4C C24C -1.4(12)
C19C C20C N4C C24C 177.9(8)
C21C C20C N4C In1X -179.5(6)
C19C C20C N4C In1X -0.3(10)
C21C C20C N4C In1C 166.3(6)
C19C C20C N4C In1C -14.4(9)
C12C N2C C25C C26C 87.6(7)
C31C N2C C25C C26C -150.3(6)
In2C N2C C25C C26C -40.3(7)
In2X N2C C25C C26C -27.8(8)
N2C C25C C26C N5C 34.7(11)
N2C C25C C26C C27C -148.7(8)
N5C C26C C27C C28C 0.9(13)
C25C C26C C27C C28C -175.6(8)
C26C C27C C28C C29C 0.5(13)
C27C C28C C29C C30C -1.5(14)
C28C C29C C30C N5C 1.3(14)
C27C C26C N5C C30C -1.1(13)
C25C C26C N5C C30C 175.5(8)
C27C C26C N5C In2C 177.0(6)
C25C C26C N5C In2C -6.4(10)
C27C C26C N5C In2X 159.8(6)
C25C C26C N5C In2X -23.6(10)
C29C C30C N5C C26C 0.0(14)
C29C C30C N5C In2C -177.9(7)
C29C C30C N5C In2X -159.7(7)
C12C N2C C31C C32C -83.0(8)
C25C N2C C31C C32C 154.2(7)
In2C N2C C31C C32C 45.7(8)
In2X N2C C31C C32C 29.2(8)
N2C C31C C32C N6C -47.6(12)
N2C C31C C32C C33C 155.7(8)
N2C C31C C32C N6X -13.2(12)
N6C C32C C33C C34C 12(4)
N6X C32C C33C C34C -24(4)
C31C C32C C33C C34C 167(4)
C32C C33C C34C C35C -7(7)
C33C C34C C35C C36C 4(7)
C34C C35C C36C N6C -7(5)
C35C C36C N6C C32C 11(3)
C35C C36C N6C In2C 177.2(15)
C33C C32C N6C C36C -14(2)
N6X C32C N6C C36C 79.4(18)
C31C C32C N6C C36C -170.4(14)
C33C C32C N6C In2C 178.6(7)
N6X C32C N6C In2C -88.2(15)
C31C C32C N6C In2C 22.0(13)
C34X C35X C36X N6X 2(4)
C35X C36X N6X C32C -9(2)
C35X C36X N6X In2X -172.6(11)
N6C C32C N6X C36X -91.5(17)
C33C C32C N6X C36X 13.7(17)
C31C C32C N6X C36X -176.9(11)
N6C C32C N6X In2X 73.4(14)
C33C C32C N6X In2X 178.6(6)
C31C C32C N6X In2X -12.0(12)
In1C O41C C41C O42C -9(2)
In1X O41C C41C O42C -11(3)
In1C O41C C41C C42C 176.6(8)
In1X O41C C41C C42C 175.2(9)
In2X O42C C41C O41C 11.9(19)
In2C O42C C41C O41C 17(2)
In2X O42C C41C C42C -173.5(7)
In2C O42C C41C C42C -168.6(8)
In1C O52C C51C O51C 1(2)
In1C O52C C51C C52C -177(2)
In1C O51C C51C O52C -1(3)
In1C O51C C51C C52C 177(2)
In1X O51X C51X O52X -6.5(16)
In1X O51X C51X C52X 173.9(11)
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 0.025 0.500 0.500 976 144 ' '
