#------------------------------------------------------------------------------
#$Date: 2022-09-06 13:03:09 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277666 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/73/1567342.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_1567342
loop_
_publ_author_name
'Zou, Yalu'
'Chen, Hongbin'
'Bi, Xingqi'
'Xu, Xiaoyun'
'Wang, Hebin'
'Lin, Menglu'
'Ma, Zaifei'
'Zhang, Mingtao'
'Li, Chenxi'
'Wan, Xiangjian'
'Long, Guankui'
'Zhaoyang, Yao'
'Chen, Yongsheng'
_publ_section_title
;
 Peripheral halogenation engineering controls molecular stacking to enable
 highly efficient organic solar cells
;
_journal_issue                   8
_journal_name_full               'Energy & Environmental Science'
_journal_page_first              3519
_journal_page_last               3533
_journal_paper_doi               10.1039/D2EE01340A
_journal_volume                  15
_journal_year                    2022
_chemical_formula_sum            'C104 H120 Cl6 N8 O2 S4'
_chemical_formula_weight         1855.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
FinalCif V88 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_cell_angle_alpha                95.374(6)
_cell_angle_beta                 102.990(7)
_cell_angle_gamma                104.699(6)
_cell_formula_units_Z            2
_cell_length_a                   15.4157(17)
_cell_length_b                   17.5066(17)
_cell_length_c                   19.617(2)
_cell_measurement_reflns_used    4613
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      51.0905
_cell_measurement_theta_min      2.6685
_cell_volume                     4925.7(9)
_computing_cell_refinement       'SAINT V8.40C'
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_data_reduction        'SAINT V8.40C'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1432
_diffrn_reflns_av_unetI/netI     0.1651
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50060
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        51.690
_diffrn_reflns_theta_max         51.690
_diffrn_reflns_theta_min         2.037
_diffrn_source_current           2.86
_diffrn_source_voltage           69.71
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.5127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.346
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         16305
_refine_ls_number_restraints     1042
_refine_ls_restrained_S_all      1.438
_refine_ls_R_factor_all          0.2840
_refine_ls_R_factor_gt           0.1337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2936
_refine_ls_wR_factor_ref         0.3449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5186
_reflns_number_total             16305
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ee01340a4.cif
_cod_data_source_block           LIDZ4047_0m
_cod_depositor_comments
'Adding full bibliography for 1567342--1567344.cif.'
_cod_original_cell_volume        4925.8(9)
_cod_database_code               1567342
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.837
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
C1 C 0.9519(9) 0.9537(7) 1.1005(6) 0.104(3) Uani 1 1 d . U . . .
C2 C 0.8891(10) 0.9768(7) 1.1317(6) 0.119(3) Uani 1 1 d . U . . .
H2 H 0.825520 0.966009 1.107299 0.142 Uiso 1 1 calc R U . . .
C3 C 0.9251(11) 1.0178(8) 1.2025(7) 0.128(3) Uani 1 1 d . U . . .
C4 C 1.0180(12) 1.0355(8) 1.2323(7) 0.132(4) Uani 1 1 d . U . . .
C5 C 1.0815(10) 1.0137(7) 1.1998(7) 0.125(4) Uani 1 1 d . U . . .
H5 H 1.145530 1.026075 1.223321 0.150 Uiso 1 1 calc R U . . .
C6 C 1.0458(9) 0.9727(7) 1.1308(6) 0.107(3) Uani 1 1 d . U . . .
C7 C 1.0921(8) 0.9471(6) 1.0799(6) 0.100(3) Uani 1 1 d . U . . .
C8 C 1.0207(7) 0.9037(6) 1.0154(6) 0.090(3) Uani 1 1 d . U . . .
Cl1 Cl 0.8490(3) 1.0467(2) 1.2442(2) 0.1757(18) Uani 1 1 d . U . . .
Cl2 Cl 1.0626(3) 1.0852(2) 1.32133(18) 0.1679(17) Uani 1 1 d . U . . .
Cl3 Cl 0.74388(18) 0.3501(2) 0.27961(17) 0.1400(15) Uani 1 1 d . U . . .
Cl4 Cl 0.93829(16) 0.40986(17) 0.38738(15) 0.0972(10) Uani 1 1 d . U . . .
Cl5 Cl -0.19648(18) 0.82420(17) 0.52522(16) 0.1060(10) Uani 1 1 d . U . . .
Cl6 Cl -0.34214(17) 0.72928(18) 0.38540(16) 0.1061(10) Uani 1 1 d . U . . .
N1 N 1.2673(8) 0.9374(10) 0.9933(8) 0.195(6) Uani 1 1 d . U . . .
N2 N 1.3044(8) 1.0482(6) 1.2050(6) 0.153(4) Uani 1 1 d . U . . .
N3 N 0.6932(5) 0.7271(4) 0.6901(4) 0.0708(19) Uani 1 1 d . U . . .
N4 N 0.4975(5) 0.6835(4) 0.5615(4) 0.075(2) Uani 1 1 d . U . . .
O1 O 0.8546(5) 0.8839(5) 0.9868(4) 0.120(3) Uani 1 1 d . U . . .
O2 O 0.1064(4) 0.7161(4) 0.4871(4) 0.097(2) Uani 1 1 d . U . . .
S1 S 0.85625(16) 0.81117(16) 0.86206(14) 0.0840(9) Uani 1 1 d . U . . .
S2 S 0.93423(15) 0.69769(15) 0.69625(14) 0.0785(8) Uani 1 1 d . U . . .
S3 S 0.41402(15) 0.54103(15) 0.38267(13) 0.0760(8) Uani 1 1 d . U . . .
S4 S 0.25346(15) 0.66734(15) 0.46800(14) 0.0768(8) Uani 1 1 d . U . . .
N5 N 0.6283(5) 0.5264(4) 0.4361(4) 0.073(2) Uani 1 1 d . U . . .
N6 N 0.8060(4) 0.5808(4) 0.5372(4) 0.0672(19) Uani 1 1 d . U . . .
N7 N -0.0423(6) 0.4894(7) 0.1937(6) 0.141(4) Uani 1 1 d . U . . .
N8 N -0.2905(6) 0.5387(7) 0.2058(5) 0.133(4) Uani 1 1 d . U . . .
C9 C 0.9321(9) 0.9112(7) 1.0283(6) 0.100(3) Uani 1 1 d . U . . .
C10 C 1.1865(9) 0.9670(8) 1.0907(7) 0.126(4) Uani 1 1 d . U . . .
C11 C 1.2318(10) 0.9513(10) 1.0381(9) 0.148(5) Uani 1 1 d . U . . .
C12 C 1.0366(7) 0.8629(6) 0.9565(5) 0.088(3) Uani 1 1 d . U . . .
H12 H 1.099595 0.863553 0.961772 0.106 Uiso 1 1 calc R U . . .
C13 C 0.9771(6) 0.8215(6) 0.8916(5) 0.081(2) Uani 1 1 d . U . . .
C14 C 0.8535(6) 0.7617(5) 0.7832(5) 0.072(2) Uani 1 1 d . U . . .
C15 C 0.9361(6) 0.7508(5) 0.7792(5) 0.075(2) Uani 1 1 d . U . . .
C16 C 1.0099(6) 0.7846(6) 0.8408(5) 0.080(2) Uani 1 1 d . U . . .
C17 C 1.2523(9) 1.0129(8) 1.1533(7) 0.134(4) Uani 1 1 d . U . . .
C18 C 0.7848(6) 0.7300(5) 0.7175(5) 0.071(2) Uani 1 1 d . U . . .
C19 C 0.6663(6) 0.6849(5) 0.6223(5) 0.067(2) Uani 1 1 d . U . . .
C20 C 0.7411(5) 0.6579(5) 0.6070(5) 0.065(2) Uani 1 1 d . U . . .
C21 C 0.8174(5) 0.6909(5) 0.6687(5) 0.069(2) Uani 1 1 d . U . . .
C25 C 0.6409(6) 0.7522(6) 0.7363(5) 0.084(3) Uani 1 1 d . U . . .
H25A H 0.608714 0.789284 0.713868 0.101 Uiso 1 1 calc R U . . .
H25B H 0.684780 0.782099 0.781406 0.101 Uiso 1 1 calc R U . . .
C26 C 0.5694(8) 0.6837(7) 0.7526(6) 0.103(3) Uani 1 1 d . U . . .
H26 H 0.523692 0.658576 0.706120 0.124 Uiso 1 1 calc R U . . .
C32 C 0.5802(5) 0.6631(5) 0.5675(5) 0.067(2) Uani 1 1 d . U . . .
C33 C 0.4365(6) 0.6421(5) 0.4950(5) 0.071(2) Uani 1 1 d . U . . .
C34 C 0.4827(5) 0.5970(5) 0.4634(5) 0.068(2) Uani 1 1 d . U . . .
C35 C 0.5705(6) 0.6091(5) 0.5056(5) 0.068(2) Uani 1 1 d . U . . .
C36 C 0.6434(5) 0.5774(5) 0.4944(5) 0.067(2) Uani 1 1 d . U . . .
C37 C 0.7343(6) 0.6058(5) 0.5454(5) 0.066(2) Uani 1 1 d . U . . .
C44 C 0.4662(5) 0.74094(19) 0.5948(5) 0.123(3) Uani 1 1 d D U . . .
H44A H 0.476447 0.736829 0.645859 0.147 Uiso 1 1 calc R U . . .
H44B H 0.398667 0.730246 0.574350 0.147 Uiso 1 1 calc DR U . . .
C45 C 0.516047 0.826056 0.586720 0.228(5) Uani 1 1 d D U . . .
H45 H 0.577232 0.842641 0.622944 0.274 Uiso 1 1 calc R U . . .
C48 C 0.3458(5) 0.6332(5) 0.4590(5) 0.071(2) Uani 1 1 d . U . . .
C49 C 0.3245(5) 0.5803(5) 0.3943(5) 0.070(2) Uani 1 1 d . U . . .
C50 C 0.1831(6) 0.6063(5) 0.3878(5) 0.073(2) Uani 1 1 d . U . . .
C51 C 0.2312(6) 0.5626(5) 0.3557(5) 0.070(2) Uani 1 1 d . U . . .
C52 C 0.7009(6) 0.4994(5) 0.4268(5) 0.074(2) Uani 1 1 d . U . . .
C53 C 0.7893(6) 0.5270(5) 0.4759(5) 0.074(2) Uani 1 1 d . U . . .
C55 C 0.0871(6) 0.5979(5) 0.3571(5) 0.073(2) Uani 1 1 d . U . . .
H55 H 0.063462 0.562288 0.313278 0.088 Uiso 1 1 calc R U . . .
C56 C 0.0212(6) 0.6289(5) 0.3757(5) 0.072(2) Uani 1 1 d . U . . .
C57 C 0.0367(7) 0.6863(6) 0.4399(6) 0.081(3) Uani 1 1 d . U . . .
C58 C -0.0559(6) 0.7035(6) 0.4362(5) 0.078(2) Uani 1 1 d . U . . .
C59 C -0.1186(6) 0.6608(6) 0.3742(5) 0.081(2) Uani 1 1 d . U . . .
C60 C -0.0746(6) 0.6132(6) 0.3343(5) 0.082(2) Uani 1 1 d . U . . .
C69 C 0.6894(6) 0.4442(6) 0.3664(5) 0.085(3) Uani 1 1 d . U . . .
H69 H 0.630597 0.426302 0.332827 0.102 Uiso 1 1 calc R U . . .
C70 C 0.7591(6) 0.4156(6) 0.3545(5) 0.086(3) Uani 1 1 d . U . . .
C71 C 0.8480(6) 0.4424(6) 0.4039(5) 0.079(3) Uani 1 1 d . U . . .
C72 C 0.8612(6) 0.4973(5) 0.4627(5) 0.078(3) Uani 1 1 d . U . . .
H72 H 0.920737 0.515699 0.495320 0.093 Uiso 1 1 calc R U . . .
C73 C -0.0767(6) 0.7510(6) 0.4830(6) 0.086(3) Uani 1 1 d . U . . .
H73 H -0.031834 0.777607 0.525837 0.104 Uiso 1 1 calc R U . . .
C74 C -0.1669(6) 0.7613(6) 0.4681(6) 0.083(3) Uani 1 1 d . U . . .
C75 C -0.2319(6) 0.7180(6) 0.4045(6) 0.083(3) Uani 1 1 d . U . . .
C76 C -0.2101(6) 0.6676(6) 0.3581(5) 0.083(3) Uani 1 1 d . U . . .
H76 H -0.254923 0.638054 0.316324 0.100 Uiso 1 1 calc R U . . .
C77 C -0.1176(6) 0.5651(7) 0.2690(6) 0.093(3) Uani 1 1 d . U . . .
C78 C -0.0742(7) 0.5235(8) 0.2301(7) 0.108(3) Uani 1 1 d . U . . .
C79 C -0.2159(7) 0.5516(7) 0.2338(6) 0.109(3) Uani 1 1 d . U . . .
C1A C 0.6060(7) 0.6190(6) 0.7798(6) 0.096(3) Uani 1 1 d D U . . .
H1AA H 0.644056 0.604567 0.749015 0.115 Uiso 1 1 calc R U . . .
H1AB H 0.647967 0.640611 0.827717 0.115 Uiso 1 1 calc R U . . .
C2A C 0.5383(6) 0.5459(5) 0.7846(6) 0.110(3) Uani 1 1 d D U . . .
H2AA H 0.492868 0.526273 0.737797 0.132 Uiso 1 1 calc R U . . .
H2AB H 0.504031 0.558932 0.819015 0.132 Uiso 1 1 calc R U . . .
C3A C 0.5794(7) 0.4785(5) 0.8069(7) 0.125(4) Uani 1 1 d D U . . .
H3AA H 0.617781 0.468043 0.774775 0.150 Uiso 1 1 calc R U . . .
H3AB H 0.620762 0.496158 0.855422 0.150 Uiso 1 1 calc R U . . .
C4A C 0.5068(7) 0.4016(6) 0.8056(8) 0.154(4) Uani 1 1 d D U . . .
H4AA H 0.463765 0.384143 0.757679 0.185 Uiso 1 1 calc R U . . .
H4AB H 0.470405 0.410415 0.839678 0.185 Uiso 1 1 calc R U . . .
C5A C 0.5551(9) 0.3355(8) 0.8257(10) 0.201(6) Uani 1 1 d D U . . .
H5AA H 0.590336 0.325536 0.790979 0.241 Uiso 1 1 calc R U . . .
H5AB H 0.599049 0.353125 0.873213 0.241 Uiso 1 1 calc R U . . .
C6A C 0.4798(13) 0.2583(9) 0.8255(13) 0.285(9) Uani 1 1 d D U . . .
H6AA H 0.509143 0.216240 0.838031 0.428 Uiso 1 1 calc R U . . .
H6AB H 0.445572 0.268578 0.860172 0.428 Uiso 1 1 calc R U . . .
H6AC H 0.436886 0.241077 0.778201 0.428 Uiso 1 1 calc R U . . .
C1B C 0.5149(8) 0.7177(8) 0.7979(5) 0.124(3) Uani 1 1 d D U . . .
H1BA H 0.461504 0.673881 0.801032 0.149 Uiso 1 1 calc R U . . .
H1BB H 0.489849 0.757763 0.773939 0.149 Uiso 1 1 calc R U . . .
C2B C 0.5726(7) 0.7571(8) 0.8733(5) 0.144(4) Uani 1 1 d D U . . .
H2BA H 0.632164 0.793875 0.871321 0.172 Uiso 1 1 calc R U . . .
H2BB H 0.586536 0.715519 0.901357 0.172 Uiso 1 1 calc R U . . .
C3B C 0.5179(8) 0.8045(9) 0.9096(5) 0.160(4) Uani 1 1 d D U . . .
H3BA H 0.504019 0.845669 0.881103 0.192 Uiso 1 1 calc R U . . .
H3BB H 0.458139 0.767376 0.910780 0.192 Uiso 1 1 calc R U . . .
C4B C 0.5710(9) 0.8446(10) 0.9844(6) 0.182(4) Uani 1 1 d D U . . .
H4BA H 0.627396 0.886119 0.983014 0.219 Uiso 1 1 calc R U . . .
H4BB H 0.590793 0.804445 1.011727 0.219 Uiso 1 1 calc R U . . .
C5B C 0.5116(9) 0.8833(10) 1.0220(6) 0.196(5) Uani 1 1 d D U . . .
H5BA H 0.457411 0.841313 1.026563 0.236 Uiso 1 1 calc R U . . .
H5BB H 0.488163 0.920808 0.993162 0.236 Uiso 1 1 calc R U . . .
C6B C 0.5685(10) 0.9290(12) 1.0964(7) 0.229(6) Uani 1 1 d D U . . .
H6BA H 0.620566 0.973371 1.092116 0.275 Uiso 1 1 calc R U . . .
H6BB H 0.594740 0.892484 1.124849 0.275 Uiso 1 1 calc R U . . .
C7B C 0.5041(11) 0.9629(13) 1.1338(9) 0.254(6) Uani 1 1 d D U . . .
H7BA H 0.473166 0.994765 1.102638 0.305 Uiso 1 1 calc R U . . .
H7BB H 0.455353 0.917898 1.141426 0.305 Uiso 1 1 calc R U . . .
C8B C 0.5581(14) 1.0155(15) 1.2052(10) 0.309(10) Uani 1 1 d D U . . .
H8BA H 0.515319 1.035696 1.227019 0.463 Uiso 1 1 calc R U . . .
H8BB H 0.587862 0.983877 1.236447 0.463 Uiso 1 1 calc R U . . .
H8BC H 0.605668 1.060707 1.197677 0.463 Uiso 1 1 calc R U . . .
C1C C 0.4631(5) 0.8860(4) 0.6028(5) 0.278(6) Uani 1 1 d D U . . .
H1CA H 0.467829 0.891178 0.654256 0.334 Uiso 1 1 calc R U . . .
H1CB H 0.498528 0.938417 0.594451 0.334 Uiso 1 1 calc R U . . .
C2C C 0.3731(6) 0.8765(8) 0.5702(7) 0.329(7) Uani 1 1 d D U . . .
H2CA H 0.342736 0.818586 0.554000 0.395 Uiso 1 1 calc DR U . . .
H2CB H 0.370992 0.902455 0.527352 0.395 Uiso 1 1 calc DR U . . .
C3C C 0.3137(14) 0.9098(16) 0.6141(11) 0.371(8) Uani 1 1 d D U . . .
H3CA H 0.261553 0.865276 0.618120 0.445 Uiso 1 1 calc R U . . .
H3CB H 0.352570 0.933793 0.662575 0.445 Uiso 1 1 calc R U . . .
C4C C 0.2757(15) 0.9722(11) 0.5792(17) 0.394(9) Uani 1 1 d D U . . .
H4CA H 0.309448 0.991362 0.543883 0.472 Uiso 1 1 calc DR U . . .
H4CB H 0.282200 1.018440 0.615008 0.472 Uiso 1 1 calc R U . . .
C5C C 0.1719(18) 0.9302(15) 0.5426(16) 0.404(10) Uani 1 1 d D U . . .
H5CA H 0.148683 0.882114 0.563371 0.484 Uiso 1 1 calc R U . . .
H5CB H 0.162258 0.914427 0.491094 0.484 Uiso 1 1 calc R U . . .
C6C C 0.1222(17) 0.9949(16) 0.5573(18) 0.392(12) Uani 1 1 d D U . . .
H6CA H 0.055389 0.973292 0.535780 0.588 Uiso 1 1 calc R U . . .
H6CB H 0.133340 1.010078 0.608562 0.588 Uiso 1 1 calc R U . . .
H6CC H 0.146818 1.042162 0.536798 0.588 Uiso 1 1 calc R U . . .
C1D C 0.5368(6) 0.8290(5) 0.5139(2) 0.271(6) Uani 1 1 d D U . . .
H1DA H 0.545390 0.777188 0.496493 0.326 Uiso 1 1 calc R U . . .
H1DB H 0.595323 0.871241 0.518668 0.326 Uiso 1 1 calc R U . . .
C2D C 0.4578(11) 0.8462(12) 0.4597(3) 0.315(7) Uani 1 1 d D U . . .
H2DA H 0.463905 0.904236 0.464353 0.378 Uiso 1 1 calc R U . . .
H2DB H 0.396414 0.817747 0.465864 0.378 Uiso 1 1 calc DR U . . .
C3D C 0.470(2) 0.8134(16) 0.3856(7) 0.366(8) Uani 1 1 d D U . . .
H3DA H 0.536568 0.816056 0.391291 0.440 Uiso 1 1 calc R U . . .
H3DB H 0.434049 0.756439 0.372009 0.440 Uiso 1 1 calc R U . . .
C4D C 0.4413(18) 0.8572(19) 0.3265(10) 0.414(9) Uani 1 1 d D U . . .
H4DA H 0.410602 0.818544 0.282216 0.497 Uiso 1 1 calc R U . . .
H4DB H 0.496769 0.895145 0.319098 0.497 Uiso 1 1 calc R U . . .
C5D C 0.3743(13) 0.9031(14) 0.3436(17) 0.439(10) Uani 1 1 d D U . . .
H5DA H 0.360003 0.935971 0.306548 0.526 Uiso 1 1 calc R U . . .
H5DB H 0.402383 0.938915 0.389785 0.526 Uiso 1 1 calc R U . . .
C6D C 0.2837(11) 0.840(2) 0.3465(17) 0.467(11) Uani 1 1 d D U . . .
H6DA H 0.285004 0.785159 0.328648 0.560 Uiso 1 1 calc R U . . .
H6DB H 0.278017 0.841082 0.395872 0.560 Uiso 1 1 calc R U . . .
C7D C 0.201355 0.861032 0.299244 0.487(12) Uani 1 1 d D U . . .
H7DA H 0.211020 0.919164 0.312211 0.584 Uiso 1 1 calc R U . . .
H7DB H 0.205820 0.852011 0.249728 0.584 Uiso 1 1 calc R U . . .
C8D C 0.1008(10) 0.818(2) 0.300(2) 0.481(15) Uani 1 1 d D U . . .
H8DA H 0.057701 0.839207 0.266935 0.721 Uiso 1 1 calc R U . . .
H8DB H 0.087826 0.760834 0.284784 0.721 Uiso 1 1 calc R U . . .
H8DC H 0.093059 0.828409 0.347661 0.721 Uiso 1 1 calc R U . . .
C1E C 0.1920(6) 0.5031(5) 0.2887(4) 0.080(3) Uani 1 1 d D U . . .
H1EA H 0.128494 0.472134 0.288398 0.096 Uiso 1 1 calc R U . . .
H1EB H 0.229993 0.465061 0.289642 0.096 Uiso 1 1 calc R U . . .
C2E C 0.1874(7) 0.5372(5) 0.2200(4) 0.094(3) Uani 1 1 d D U . . .
H2EA H 0.248998 0.573644 0.221966 0.112 Uiso 1 1 calc R U . . .
H2EB H 0.142182 0.568923 0.214851 0.112 Uiso 1 1 calc R U . . .
C3E C 0.1590(8) 0.4719(6) 0.1558(4) 0.116(3) Uani 1 1 d D U . . .
H3EA H 0.207982 0.444174 0.158499 0.140 Uiso 1 1 calc R U . . .
H3EB H 0.101158 0.432062 0.157116 0.140 Uiso 1 1 calc R U . . .
C4E C 0.1436(9) 0.5036(6) 0.0864(4) 0.144(4) Uani 1 1 d D U . . .
H4EA H 0.203294 0.538684 0.082898 0.172 Uiso 1 1 calc R U . . .
H4EB H 0.100048 0.536595 0.086253 0.172 Uiso 1 1 calc R U . . .
C5E C 0.1048(8) 0.4380(8) 0.0218(5) 0.161(4) Uani 1 1 d D U . . .
H5EA H 0.045591 0.402409 0.025895 0.193 Uiso 1 1 calc R U . . .
H5EB H 0.090844 0.462936 -0.021076 0.193 Uiso 1 1 calc R U . . .
C6E C 0.1693(9) 0.3882(8) 0.0126(6) 0.182(5) Uani 1 1 d D U . . .
H6EA H 0.174213 0.354611 0.050454 0.218 Uiso 1 1 calc R U . . .
H6EB H 0.232057 0.423537 0.016296 0.218 Uiso 1 1 calc R U . . .
C7E C 0.1307(9) 0.3336(9) -0.0618(7) 0.208(5) Uani 1 1 d D U . . .
H7EA H 0.074240 0.290943 -0.062273 0.250 Uiso 1 1 calc R U . . .
H7EB H 0.114329 0.365701 -0.098972 0.250 Uiso 1 1 calc R U . . .
C8E C 0.2064(10) 0.2963(10) -0.0759(7) 0.237(6) Uani 1 1 d D U . . .
H8EA H 0.218829 0.260407 -0.041116 0.284 Uiso 1 1 calc R U . . .
H8EB H 0.264711 0.338905 -0.070992 0.284 Uiso 1 1 calc R U . . .
C9E C 0.1729(11) 0.2483(12) -0.1520(8) 0.252(6) Uani 1 1 d D U . . .
H9EA H 0.118471 0.202229 -0.155284 0.303 Uiso 1 1 calc R U . . .
H9EB H 0.153628 0.282805 -0.186179 0.303 Uiso 1 1 calc R U . . .
C10E C 0.2504(12) 0.2183(13) -0.1707(9) 0.283(8) Uani 1 1 d D U . . .
H10A H 0.268857 0.182722 -0.137312 0.340 Uiso 1 1 calc R U . . .
H10B H 0.305281 0.264115 -0.166800 0.340 Uiso 1 1 calc R U . . .
C11E C 0.2157(15) 0.1716(12) -0.2479(10) 0.310(10) Uani 1 1 d D U . . .
H11A H 0.265418 0.152156 -0.260172 0.465 Uiso 1 1 calc R U . . .
H11B H 0.161738 0.125995 -0.251391 0.465 Uiso 1 1 calc R U . . .
H11C H 0.198065 0.207172 -0.280800 0.465 Uiso 1 1 calc R U . . .
C1F C 1.1074(6) 0.7801(6) 0.8485(6) 0.095(3) Uani 1 1 d D U . . .
H1FA H 1.150631 0.828963 0.879700 0.114 Uiso 1 1 calc R U . . .
H1FB H 1.120702 0.779444 0.801375 0.114 Uiso 1 1 calc R U . . .
C2F C 1.1260(6) 0.7081(6) 0.8784(7) 0.129(4) Uani 1 1 d D U . . .
H2FA H 1.093420 0.660358 0.841752 0.154 Uiso 0.5 1 calc R U P A -1
H2FB H 1.097923 0.701625 0.918939 0.154 Uiso 0.5 1 calc R U P A -1
H2FC H 1.091795 0.660760 0.841664 0.154 Uiso 0.5 1 calc R U P B -2
H2FD H 1.192957 0.713463 0.884624 0.154 Uiso 0.5 1 calc R U P B -2
C3F C 1.2264(9) 0.7087(10) 0.9032(12) 0.111(5) Uani 0.5 1 d D U P C -1
H3FA H 1.252162 0.708493 0.861345 0.133 Uiso 0.5 1 calc R U P C -1
H3FB H 1.260492 0.759855 0.935215 0.133 Uiso 0.5 1 calc R U P C -1
C4F C 1.2472(10) 0.6419(11) 0.9410(11) 0.102(5) Uani 0.5 1 d D U P C -1
H4FA H 1.201924 0.590827 0.915410 0.123 Uiso 0.5 1 calc R U P C -1
H4FB H 1.237774 0.650377 0.989154 0.123 Uiso 0.5 1 calc R U P C -1
C5F C 1.3455(11) 0.6339(11) 0.9479(13) 0.102(5) Uani 0.5 1 d D U P C -1
H5FA H 1.358744 0.634865 0.900805 0.123 Uiso 0.5 1 calc R U P C -1
H5FB H 1.390204 0.681133 0.980333 0.123 Uiso 0.5 1 calc R U P C -1
C6F C 1.3621(11) 0.5596(12) 0.9746(14) 0.106(5) Uani 0.5 1 d D U P C -1
H6FA H 1.318434 0.511707 0.942345 0.127 Uiso 0.5 1 calc R U P C -1
H6FB H 1.350542 0.558295 1.022152 0.127 Uiso 0.5 1 calc R U P C -1
C7F C 1.4640(11) 0.5580(12) 0.9789(14) 0.108(6) Uani 0.5 1 d D U P C -1
H7FA H 1.474335 0.554230 0.930813 0.130 Uiso 0.5 1 calc R U P C -1
H7FB H 1.508089 0.607765 1.008057 0.130 Uiso 0.5 1 calc R U P C -1
C8F C 1.4800(11) 0.4851(14) 1.0124(15) 0.113(6) Uani 0.5 1 d D U P C -1
H8FA H 1.438908 0.435109 0.981505 0.135 Uiso 0.5 1 calc R U P C -1
H8FB H 1.465489 0.486910 1.059051 0.135 Uiso 0.5 1 calc R U P C -1
C9F C 1.5835(11) 0.4867(13) 1.0215(14) 0.114(6) Uani 0.5 1 d D U P C -1
H9FA H 1.598270 0.488013 0.974971 0.137 Uiso 0.5 1 calc R U P C -1
H9FB H 1.623904 0.535848 1.053834 0.137 Uiso 0.5 1 calc R U P C -1
C10F C 1.6030(13) 0.4143(13) 1.0510(15) 0.119(6) Uani 0.5 1 d D U P C -1
H10C H 1.565403 0.365053 1.017526 0.143 Uiso 0.5 1 calc R U P C -1
H10D H 1.585521 0.411233 1.096499 0.143 Uiso 0.5 1 calc R U P C -1
C11F C 1.7085(14) 0.4203(17) 1.0632(15) 0.143(9) Uani 0.5 1 d D U P C -1
H11D H 1.720732 0.373300 1.082309 0.214 Uiso 0.5 1 calc R U P C -1
H11E H 1.725360 0.422735 1.017967 0.214 Uiso 0.5 1 calc R U P C -1
H11F H 1.745436 0.468816 1.096771 0.214 Uiso 0.5 1 calc R U P C -1
C3G C 1.1041(15) 0.6894(12) 0.9452(8) 0.165(6) Uani 0.5 1 d D U P C -2
H3GA H 1.088264 0.630631 0.943371 0.198 Uiso 0.5 1 calc R U P C -2
H3GB H 1.048069 0.705891 0.948396 0.198 Uiso 0.5 1 calc R U P C -2
C4G C 1.1802(15) 0.728(2) 1.0123(9) 0.204(7) Uani 0.5 1 d D U P C -2
H4GA H 1.219768 0.779141 1.004722 0.245 Uiso 0.5 1 calc R U P C -2
H4GB H 1.219676 0.692358 1.024985 0.245 Uiso 0.5 1 calc R U P C -2
C5G C 1.1343(19) 0.744(2) 1.0723(10) 0.241(8) Uani 0.5 1 d D U P C -2
H5GA H 1.110118 0.790594 1.065315 0.289 Uiso 0.5 1 calc R U P C -2
H5GB H 1.080714 0.696998 1.068869 0.289 Uiso 0.5 1 calc R U P C -2
C6G C 1.1978(19) 0.759(3) 1.1451(10) 0.269(9) Uani 0.5 1 d D U P C -2
H6GA H 1.246990 0.810380 1.152195 0.323 Uiso 0.5 1 calc R U P C -2
H6GB H 1.227741 0.715682 1.151666 0.323 Uiso 0.5 1 calc R U P C -2
C7G C 1.137(2) 0.763(3) 1.1997(13) 0.299(10) Uani 0.5 1 d D U P C -2
H7GA H 1.112559 0.810021 1.197303 0.359 Uiso 0.5 1 calc R U P C -2
H7GB H 1.085119 0.713888 1.190966 0.359 Uiso 0.5 1 calc R U P C -2
C8G C 1.208(2) 0.771(3) 1.2717(12) 0.325(11) Uani 0.5 1 d D U P C -2
H8GA H 1.191102 0.722438 1.293563 0.390 Uiso 0.5 1 calc R U P C -2
H8GB H 1.208665 0.817899 1.304662 0.390 Uiso 0.5 1 calc R U P C -2
C9G C 1.304(2) 0.782(3) 1.2551(18) 0.342(12) Uani 0.5 1 d D U P C -2
H9GA H 1.301033 0.736394 1.219718 0.410 Uiso 0.5 1 calc R U P C -2
H9GB H 1.320822 0.831657 1.234760 0.410 Uiso 0.5 1 calc R U P C -2
C10G C 1.378(3) 0.786(3) 1.3221(19) 0.349(14) Uani 0.5 1 d D U P C -2
H10E H 1.348716 0.758854 1.356629 0.419 Uiso 0.5 1 calc R U P C -2
H10F H 1.408862 0.842849 1.343692 0.419 Uiso 0.5 1 calc R U P C -2
C11G C 1.452(3) 0.746(3) 1.305(3) 0.363(18) Uani 0.5 1 d D U P C -2
H11G H 1.499080 0.748691 1.348767 0.545 Uiso 0.5 1 calc R U P C -2
H11H H 1.421255 0.689292 1.284229 0.545 Uiso 0.5 1 calc R U P C -2
H11I H 1.481294 0.773138 1.271315 0.545 Uiso 0.5 1 calc R U P C -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 124.9(12) . . ?
C2 C1 C9 126.3(12) . . ?
C6 C1 C9 108.6(12) . . ?
C1 C2 C3 115.9(13) . . ?
C4 C3 C2 118.6(14) . . ?
C4 C3 Cl1 123.6(12) . . ?
C2 C3 Cl1 117.7(12) . . ?
C3 C4 C5 125.0(13) . . ?
C3 C4 Cl2 118.5(13) . . ?
C5 C4 Cl2 116.3(12) . . ?
C6 C5 C4 116.2(13) . . ?
C1 C6 C5 119.2(13) . . ?
C1 C6 C7 110.0(10) . . ?
C5 C6 C7 130.8(12) . . ?
C10 C7 C6 123.8(11) . . ?
C10 C7 C8 128.0(12) . . ?
C6 C7 C8 108.0(10) . . ?
C12 C8 C7 125.5(10) . . ?
C12 C8 C9 129.3(9) . . ?
C7 C8 C9 105.2(10) . . ?
C19 N3 C18 106.9(7) . . ?
C19 N3 C25 132.2(7) . . ?
C18 N3 C25 119.8(7) . . ?
C44 N4 C32 137.6(7) . . ?
C44 N4 C33 114.2(7) . . ?
C32 N4 C33 107.0(7) . . ?
C14 S1 C13 89.9(4) . . ?
C21 S2 C15 88.0(4) . . ?
C34 S3 C49 89.1(4) . . ?
C48 S4 C50 90.9(4) . . ?
C36 N5 C52 116.7(7) . . ?
C37 N6 C53 115.2(7) . . ?
O1 C9 C1 125.7(12) . . ?
O1 C9 C8 126.3(10) . . ?
C1 C9 C8 108.0(10) . . ?
C7 C10 C11 124.0(11) . . ?
C7 C10 C17 125.3(14) . . ?
C11 C10 C17 110.3(12) . . ?
N1 C11 C10 178.4(15) . . ?
C13 C12 C8 132.0(10) . . ?
C16 C13 C12 121.4(9) . . ?
C16 C13 S1 112.1(7) . . ?
C12 C13 S1 126.5(8) . . ?
C15 C14 C18 110.9(8) . . ?
C15 C14 S1 113.8(6) . . ?
C18 C14 S1 135.3(7) . . ?
C14 C15 C16 114.7(8) . . ?
C14 C15 S2 114.4(6) . . ?
C16 C15 S2 130.9(7) . . ?
C13 C16 C15 109.5(8) . . ?
C13 C16 C1F 126.3(8) . . ?
C15 C16 C1F 124.2(9) . . ?
N2 C17 C10 177.9(17) . . ?
N3 C18 C21 111.0(7) . . ?
N3 C18 C14 136.6(8) . . ?
C21 C18 C14 112.4(8) . . ?
N3 C19 C20 110.0(7) . . ?
N3 C19 C32 132.8(8) . . ?
C20 C19 C32 117.1(8) . . ?
C37 C20 C19 124.9(8) . . ?
C37 C20 C21 130.1(8) . . ?
C19 C20 C21 104.9(7) . . ?
C18 C21 C20 107.2(7) . . ?
C18 C21 S2 114.1(6) . . ?
C20 C21 S2 138.7(7) . . ?
N3 C25 C26 114.2(8) . . ?
C1A C26 C25 114.9(9) . . ?
C1A C26 C1B 114.7(11) . . ?
C25 C26 C1B 109.4(9) . . ?
N4 C32 C35 108.2(7) . . ?
N4 C32 C19 132.8(8) . . ?
C35 C32 C19 118.9(8) . . ?
C48 C33 C34 115.8(8) . . ?
C48 C33 N4 136.5(8) . . ?
C34 C33 N4 107.6(7) . . ?
C35 C34 C33 109.9(8) . . ?
C35 C34 S3 138.1(7) . . ?
C33 C34 S3 112.0(6) . . ?
C34 C35 C32 107.3(8) . . ?
C34 C35 C36 130.1(8) . . ?
C32 C35 C36 122.6(8) . . ?
N5 C36 C35 118.8(7) . . ?
N5 C36 C37 121.9(8) . . ?
C35 C36 C37 119.2(8) . . ?
N6 C37 C20 120.7(7) . . ?
N6 C37 C36 122.4(8) . . ?
C20 C37 C36 116.7(8) . . ?
N4 C44 C45 112.1(5) . . ?
C44 C45 C1C 111.93(10) . . ?
C44 C45 C1D 111.86(10) . . ?
C1C C45 C1D 111.86(10) . . ?
C33 C48 C49 108.7(8) . . ?
C33 C48 S4 139.5(7) . . ?
C49 C48 S4 111.7(6) . . ?
C51 C49 C48 113.3(8) . . ?
C51 C49 S3 131.9(7) . . ?
C48 C49 S3 114.3(6) . . ?
C51 C50 C55 120.9(8) . . ?
C51 C50 S4 112.2(6) . . ?
C55 C50 S4 126.8(7) . . ?
C50 C51 C49 111.6(8) . . ?
C50 C51 C1E 126.3(7) . . ?
C49 C51 C1E 122.1(8) . . ?
N5 C52 C69 119.8(8) . . ?
N5 C52 C53 121.6(8) . . ?
C69 C52 C53 118.6(8) . . ?
N6 C53 C72 119.2(7) . . ?
N6 C53 C52 122.1(8) . . ?
C72 C53 C52 118.7(8) . . ?
C56 C55 C50 135.2(9) . . ?
C55 C56 C60 126.0(9) . . ?
C55 C56 C57 125.3(8) . . ?
C60 C56 C57 108.7(8) . . ?
O2 C57 C56 129.9(9) . . ?
O2 C57 C58 124.7(9) . . ?
C56 C57 C58 105.5(8) . . ?
C73 C58 C59 123.6(9) . . ?
C73 C58 C57 127.8(9) . . ?
C59 C58 C57 108.7(8) . . ?
C58 C59 C76 119.4(9) . . ?
C58 C59 C60 110.4(8) . . ?
C76 C59 C60 130.2(8) . . ?
C77 C60 C56 128.0(9) . . ?
C77 C60 C59 125.2(8) . . ?
C56 C60 C59 106.8(8) . . ?
C70 C69 C52 122.2(8) . . ?
C69 C70 C71 119.7(8) . . ?
C69 C70 Cl3 121.2(7) . . ?
C71 C70 Cl3 119.1(7) . . ?
C72 C71 C70 119.1(8) . . ?
C72 C71 Cl4 120.8(7) . . ?
C70 C71 Cl4 120.0(7) . . ?
C71 C72 C53 121.8(8) . . ?
C58 C73 C74 118.9(9) . . ?
C73 C74 C75 118.0(9) . . ?
C73 C74 Cl5 120.9(8) . . ?
C75 C74 Cl5 121.1(7) . . ?
C76 C75 C74 122.2(8) . . ?
C76 C75 Cl6 119.0(7) . . ?
C74 C75 Cl6 118.8(8) . . ?
C75 C76 C59 117.8(9) . . ?
C60 C77 C78 124.8(8) . . ?
C60 C77 C79 122.9(9) . . ?
C78 C77 C79 112.4(9) . . ?
N7 C78 C77 175.4(13) . . ?
N8 C79 C77 177.3(13) . . ?
C2A C1A C26 117.1(9) . . ?
C1A C2A C3A 114.8(7) . . ?
C4A C3A C2A 113.3(7) . . ?
C3A C4A C5A 109.6(8) . . ?
C6A C5A C4A 108.6(8) . . ?
C26 C1B C2B 113.9(8) . . ?
C1B C2B C3B 109.9(7) . . ?
C4B C3B C2B 112.6(7) . . ?
C3B C4B C5B 111.6(7) . . ?
C4B C5B C6B 111.1(8) . . ?
C5B C6B C7B 109.1(8) . . ?
C8B C7B C6B 111.9(8) . . ?
C2C C1C C45 123.4(5) . . ?
C1C C2C C3C 117.4(11) . . ?
C4C C3C C2C 110.8(11) . . ?
C3C C4C C5C 106.0(14) . . ?
C4C C5C C6C 103.9(13) . . ?
C45 C1D C2D 111.50(10) . . ?
C1D C2D C3D 103.7(9) . . ?
C4D C3D C2D 115.0(12) . . ?
C3D C4D C5D 110.7(13) . . ?
C4D C5D C6D 107.2(14) . . ?
C7D C6D C5D 106.9(14) . . ?
C8D C7D C6D 120.3(13) . . ?
C51 C1E C2E 116.1(7) . . ?
C1E C2E C3E 111.9(6) . . ?
C4E C3E C2E 112.9(6) . . ?
C3E C4E C5E 113.4(7) . . ?
C6E C5E C4E 113.8(7) . . ?
C5E C6E C7E 109.3(7) . . ?
C8E C7E C6E 108.2(7) . . ?
C7E C8E C9E 108.8(7) . . ?
C10E C9E C8E 110.1(8) . . ?
C9E C10E C11E 109.2(8) . . ?
C16 C1F C2F 114.1(8) . . ?
C3G C2F C1F 120.8(11) . . ?
C1F C2F C3F 117.0(9) . . ?
C4F C3F C2F 117.9(12) . . ?
C3F C4F C5F 114.9(12) . . ?
C6F C5F C4F 115.3(12) . . ?
C5F C6F C7F 110.6(12) . . ?
C8F C7F C6F 108.6(12) . . ?
C7F C8F C9F 108.6(11) . . ?
C10F C9F C8F 111.4(13) . . ?
C9F C10F C11F 109.8(14) . . ?
C2F C3G C4G 115.8(13) . . ?
C3G C4G C5G 108.3(13) . . ?
C6G C5G C4G 114.2(14) . . ?
C5G C6G C7G 107.4(14) . . ?
C8G C7G C6G 102.8(11) . . ?
C7G C8G C9G 105.8(12) . . ?
C10G C9G C8G 110.2(16) . . ?
C9G C10G C11G 110.3(16) . . ?
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
C1 C2 1.375(15) . ?
C1 C6 1.376(15) . ?
C1 C9 1.467(14) . ?
C2 C3 1.421(16) . ?
C3 C4 1.362(18) . ?
C3 Cl1 1.719(15) . ?
C4 C5 1.392(18) . ?
C4 Cl2 1.774(13) . ?
C5 C6 1.390(14) . ?
C6 C7 1.452(15) . ?
C7 C10 1.368(16) . ?
C7 C8 1.468(13) . ?
C8 C12 1.403(13) . ?
C8 C9 1.478(14) . ?
Cl3 C70 1.710(9) . ?
Cl4 C71 1.714(9) . ?
Cl5 C74 1.711(10) . ?
Cl6 C75 1.723(9) . ?
N1 C11 1.172(18) . ?
N2 C17 1.148(12) . ?
N3 C19 1.378(10) . ?
N3 C18 1.380(10) . ?
N3 C25 1.447(11) . ?
N4 C44 1.391(9) . ?
N4 C32 1.392(10) . ?
N4 C33 1.426(10) . ?
O1 C9 1.231(12) . ?
O2 C57 1.209(10) . ?
S1 C14 1.687(9) . ?
S1 C13 1.779(9) . ?
S2 C21 1.729(8) . ?
S2 C15 1.787(9) . ?
S3 C34 1.737(8) . ?
S3 C49 1.739(9) . ?
S4 C48 1.715(8) . ?
S4 C50 1.767(9) . ?
N5 C36 1.320(10) . ?
N5 C52 1.361(10) . ?
N6 C37 1.323(10) . ?
N6 C53 1.387(10) . ?
N7 C78 1.156(12) . ?
N8 C79 1.111(11) . ?
C10 C11 1.414(19) . ?
C10 C17 1.423(15) . ?
C12 C13 1.399(12) . ?
C13 C16 1.391(12) . ?
C14 C15 1.353(11) . ?
C14 C18 1.430(11) . ?
C15 C16 1.417(11) . ?
C16 C1F 1.500(11) . ?
C18 C21 1.382(11) . ?
C19 C20 1.431(11) . ?
C19 C32 1.446(11) . ?
C20 C37 1.412(11) . ?
C20 C21 1.437(11) . ?
C25 C26 1.521(14) . ?
C26 C1A 1.481(14) . ?
C26 C1B 1.529(13) . ?
C32 C35 1.422(11) . ?
C33 C48 1.381(11) . ?
C33 C34 1.381(11) . ?
C34 C35 1.371(11) . ?
C35 C36 1.423(11) . ?
C36 C37 1.460(11) . ?
C44 C45 1.5344(10) . ?
C45 C1C 1.5345(10) . ?
C45 C1D 1.5350(10) . ?
C48 C49 1.419(11) . ?
C49 C51 1.407(10) . ?
C50 C51 1.392(11) . ?
C50 C55 1.432(11) . ?
C51 C1E 1.498(11) . ?
C52 C69 1.405(11) . ?
C52 C53 1.417(11) . ?
C53 C72 1.402(11) . ?
C55 C56 1.367(11) . ?
C56 C60 1.459(11) . ?
C56 C57 1.468(12) . ?
C57 C58 1.520(12) . ?
C58 C73 1.329(12) . ?
C58 C59 1.379(11) . ?
C59 C76 1.412(11) . ?
C59 C60 1.475(12) . ?
C60 C77 1.386(12) . ?
C69 C70 1.350(11) . ?
C70 C71 1.424(11) . ?
C71 C72 1.371(11) . ?
C73 C74 1.417(12) . ?
C74 C75 1.419(12) . ?
C75 C76 1.361(12) . ?
C77 C78 1.389(14) . ?
C77 C79 1.466(13) . ?
C1A C2A 1.457(7) . ?
C2A C3A 1.530(8) . ?
C3A C4A 1.510(8) . ?
C4A C5A 1.562(8) . ?
C5A C6A 1.541(9) . ?
C1B C2B 1.537(6) . ?
C2B C3B 1.555(8) . ?
C3B C4B 1.514(8) . ?
C4B C5B 1.538(8) . ?
C5B C6B 1.546(9) . ?
C6B C7B 1.555(9) . ?
C7B C8B 1.533(9) . ?
C1C C2C 1.352(8) . ?
C2C C3C 1.567(11) . ?
C3C C4C 1.513(12) . ?
C4C C5C 1.551(13) . ?
C5C C6C 1.558(12) . ?
C1D C2D 1.5392(10) . ?
C2D C3D 1.583(12) . ?
C3D C4D 1.496(12) . ?
C4D C5D 1.533(12) . ?
C5D C6D 1.565(13) . ?
C6D C7D 1.547(12) . ?
C7D C8D 1.542(12) . ?
C1E C2E 1.520(7) . ?
C2E C3E 1.521(7) . ?
C3E C4E 1.510(8) . ?
C4E C5E 1.523(7) . ?
C5E C6E 1.509(8) . ?
C6E C7E 1.568(8) . ?
C7E C8E 1.537(8) . ?
C8E C9E 1.549(9) . ?
C9E C10E 1.522(9) . ?
C10E C11E 1.559(9) . ?
C1F C2F 1.504(10) . ?
C2F C3G 1.471(10) . ?
C2F C3F 1.511(10) . ?
C3F C4F 1.506(11) . ?
C4F C5F 1.534(11) . ?
C5F C6F 1.506(12) . ?
C6F C7F 1.561(12) . ?
C7F C8F 1.538(12) . ?
C8F C9F 1.557(12) . ?
C9F C10F 1.512(13) . ?
C10F C11F 1.564(13) . ?
C3G C4G 1.518(12) . ?
C4G C5G 1.542(12) . ?
C5G C6G 1.495(12) . ?
C6G C7G 1.577(12) . ?
C7G C8G 1.546(12) . ?
C8G C9G 1.564(13) . ?
C9G C10G 1.514(13) . ?
C10G C11G 1.566(13) . ?
