#------------------------------------------------------------------------------
#$Date: 2024-10-06 12:05:51 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063422.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_7063422
loop_
_publ_author_name
'Zhao, He'
'Han, Wenkun'
'Xu, Jianan'
'Bi, Yan'
'Li, He'
'Yang, Tianyu'
'Ma, Xiaoyu'
'Su, Chunhui'
_publ_section_title
;
 Constructing highly efficient multiple resonance fluorescence materials
 by inserting benzothiophene within B/N-skeletons
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16119
_journal_page_last               16126
_journal_paper_doi               10.1039/D4NJ01922A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C75 H78 B N3 O S2, C H2 Cl2, C Cl2'
_chemical_formula_sum            'C77 H80 B Cl4 N3 O S2'
_chemical_formula_weight         1280.17
_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     dual
_audit_creation_date             2023-09-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-16 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                105.358(2)
_cell_angle_beta                 95.154(3)
_cell_angle_gamma                116.471(3)
_cell_formula_units_Z            2
_cell_length_a                   13.9094(14)
_cell_length_b                   15.1975(14)
_cell_length_c                   19.4579(16)
_cell_measurement_reflns_used    9477
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      29.770
_cell_measurement_theta_min      2.237
_cell_volume                     3446.0(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            182295
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.150
_diffrn_reflns_theta_min         1.922
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.645
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         20287
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0825
_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)+(0.1269P)²+3.7523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2218
_refine_ls_wR_factor_ref         0.2568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13394
_reflns_number_total             20287
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj01922a2.cif
_cod_data_source_block           SBN-2
_cod_depositor_comments
'Adding full bibliography for 7063422--7063423.cif.'
_cod_database_code               7063422
_shelx_shelxl_version_number     2018/3
_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_max   0.959
_shelx_estimated_absorpt_t_min   0.946
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C75
 1.78 with sigma of 0.02
 Cl2-C75
 1.77 with sigma of 0.02
 Cl1-C75 = Cl2-C75
 1.771 with sigma of 0.01
 Cl3-Cl4
 2.916 with sigma of 0.03
 Cl1-Cl2
 2.916 with sigma of 0.03
 Cl3-C19
 1.78 with sigma of 0.02
 Cl4-C19
 1.77 with sigma of 0.02
 Cl3-C19 = Cl4-C19
 1.771 with sigma of 0.01
 Cl1-Cl2
 2.92 with sigma of 0.04
 Cl3-Cl4
 2.92 with sigma of 0.04
 Cl4-C19 \\sim Cl5-C19
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C75: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl3 \\sim Cl4 \\sim C19: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C19) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl1, Cl2, C75
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3, Cl4, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, Cl1, C75, H75A, H75B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl5)=1-FVAR(1)
 Sof(Cl4)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C75(H75A,H75B)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C20(H20), C30(H30), C32(H32), C36(H36), C50(H50), C54(H54),
 C56(H56), C58(H58), C60(H60), C64(H64), C66(H66), C68(H68), C70(H70), C74(H74),
  C39(H39), C5(H5), C41(H41), C21(H21), C47(H47), C49(H49), C51(H51), C27(H27),
 C7(H7), C57(H57), C15(H15)
6.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C55(H55A,H55B,H55C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C), C31(H31A,H31B,H31C), C63(H63A,H63B,H63C), C2(H2A,H2B,H2C), C65(H65A,
 H65B,H65C), C33(H33A,H33B,H33C), C67(H67A,H67B,H67C), C17(H17A,H17B,H17C),
 C69(H69A,H69B,H69C), C35(H35A,H35B,H35C), C71(H71A,H71B,H71C), C9(H9A,H9B,H9C),
  C73(H73A,H73B,H73C), C37(H37A,H37B,H37C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
S2 S 0.53935(6) 0.03515(5) 0.87677(3) 0.03179(15) Uani 1 1 d . . . . .
S1 S 0.35180(6) -0.10646(5) 0.70760(3) 0.03302(15) Uani 1 1 d . . . . .
O1 O 0.83494(17) 0.87958(14) 0.92795(11) 0.0391(5) Uani 1 1 d . . . . .
N3 N 0.42612(17) 0.11703(15) 0.62273(11) 0.0263(4) Uani 1 1 d . . . . .
N2 N 0.65606(17) 0.32164(15) 0.87251(10) 0.0258(4) Uani 1 1 d . . . . .
N1 N 0.64236(19) 0.49608(16) 0.69969(11) 0.0300(4) Uani 1 1 d . . . . .
C1 C 0.38624(19) 0.02233(18) 0.63567(13) 0.0255(4) Uani 1 1 d . . . . .
C4 C 0.53805(19) 0.21698(18) 0.74834(12) 0.0242(4) Uani 1 1 d . . . . .
C6 C 0.49849(19) 0.21459(18) 0.67774(12) 0.0249(4) Uani 1 1 d . . . . .
C8 C 0.6273(2) 0.61515(19) 0.80592(13) 0.0284(5) Uani 1 1 d . . . . .
H8 H 0.551928 0.564397 0.797599 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6297(2) 0.23258(18) 0.89188(12) 0.0249(4) Uani 1 1 d . . . . .
C12 C 0.5297(2) 0.30657(19) 0.66186(13) 0.0265(5) Uani 1 1 d . . . . .
H12 H 0.498892 0.304184 0.615365 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5566(2) 0.13333(19) 0.84164(13) 0.0275(5) Uani 1 1 d . . . . .
C16 C 0.6146(2) 0.31594(18) 0.80170(12) 0.0246(4) Uani 1 1 d . . . . .
C18 C 0.3974(2) 0.11635(18) 0.54959(12) 0.0258(4) Uani 1 1 d . . . . .
C20 C 0.4662(2) 0.1124(2) 0.50233(13) 0.0294(5) Uani 1 1 d . . . . .
H20 H 0.533662 0.114557 0.519233 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6069(2) 0.40221(18) 0.71529(13) 0.0264(5) Uani 1 1 d . . . . .
C24 C 0.6709(2) 0.22971(19) 0.96253(13) 0.0262(4) Uani 1 1 d . . . . .
C26 C 0.3109(2) -0.08172(18) 0.58139(13) 0.0269(5) Uani 1 1 d . . . . .
C28 C 0.6904(2) 0.59324(19) 0.75979(13) 0.0274(5) Uani 1 1 d . . . . .
C30 C 0.7414(2) 0.30968(19) 1.02972(13) 0.0282(5) Uani 1 1 d . . . . .
H30 H 0.771150 0.380837 1.033206 0.034 Uiso 1 1 calc R U . . .
C32 C 0.6505(2) 0.40764(19) 0.78478(13) 0.0277(5) Uani 1 1 d . . . . .
H32 H 0.704030 0.473047 0.820188 0.033 Uiso 1 1 calc R U . . .
C34 C 0.1978(2) -0.2233(2) 0.46503(14) 0.0316(5) Uani 1 1 d . . . . .
C36 C 0.4353(2) 0.1054(2) 0.43048(14) 0.0319(5) Uani 1 1 d . . . . .
H36 H 0.482038 0.101874 0.398353 0.038 Uiso 1 1 calc R U . . .
C38 C 0.6716(2) 0.70988(19) 0.86431(13) 0.0276(5) Uani 1 1 d . . . . .
C40 C 0.6528(2) 0.50235(19) 0.62860(13) 0.0278(5) Uani 1 1 d . . . . .
C42 C 0.7897(2) 0.8918(2) 0.98807(14) 0.0317(5) Uani 1 1 d . . . . .
C44 C 0.3370(2) 0.1034(2) 0.40399(13) 0.0306(5) Uani 1 1 d . . . . .
C46 C 0.7337(2) 0.42487(18) 0.92393(12) 0.0251(4) Uani 1 1 d . . . . .
C48 C 0.8850(2) 0.62869(19) 1.02036(13) 0.0295(5) Uani 1 1 d . . . . .
C50 C 0.6483(2) 0.5836(2) 0.61166(14) 0.0343(6) Uani 1 1 d . . . . .
H50 H 0.634056 0.630755 0.646332 0.041 Uiso 1 1 calc R U . . .
C52 C 0.7823(2) 0.78220(19) 0.87352(14) 0.0300(5) Uani 1 1 d . . . . .
C54 C 0.3009(2) 0.1163(2) 0.52521(13) 0.0295(5) Uani 1 1 d . . . . .
H54 H 0.255178 0.121244 0.557848 0.035 Uiso 1 1 calc R U . . .
C56 C 0.8011(2) 0.6671(2) 0.77138(14) 0.0315(5) Uani 1 1 d . . . . .
H56 H 0.845005 0.652438 0.740423 0.038 Uiso 1 1 calc R U . . .
C58 C 0.2705(2) 0.1092(2) 0.45291(14) 0.0330(5) Uani 1 1 d . . . . .
H58 H 0.203479 0.108157 0.436557 0.040 Uiso 1 1 calc R U . . .
C60 C 0.7712(2) 0.5856(2) 1.01474(14) 0.0324(5) Uani 1 1 d . . . . .
H60 H 0.744384 0.626127 1.044183 0.039 Uiso 1 1 calc R U . . .
C62 C 0.6808(2) 0.8246(2) 0.98562(14) 0.0317(5) Uani 1 1 d . . . . .
C64 C 0.6643(3) 0.5977(2) 0.54509(15) 0.0361(6) Uani 1 1 d . . . . .
H64 H 0.661259 0.654630 0.535356 0.043 Uiso 1 1 calc R U . . .
C66 C 0.6962(2) 0.4852(2) 0.96731(13) 0.0301(5) Uani 1 1 d . . . . .
H66 H 0.619247 0.457986 0.964603 0.036 Uiso 1 1 calc R U . . .
C68 C 0.8466(2) 0.7617(2) 0.82804(15) 0.0348(6) Uani 1 1 d . . . . .
H68 H 0.921749 0.812675 0.835855 0.042 Uiso 1 1 calc R U . . .
C70 C 0.8460(2) 0.4657(2) 0.92762(14) 0.0302(5) Uani 1 1 d . . . . .
H70 H 0.872167 0.425295 0.897384 0.036 Uiso 1 1 calc R U . . .
C72 C 0.6033(2) 0.7389(2) 0.91363(15) 0.0321(5) Uani 1 1 d . . . . .
C74 C 0.6706(2) 0.4326(2) 0.57579(15) 0.0346(6) Uani 1 1 d . . . . .
H74 H 0.672811 0.375250 0.585337 0.042 Uiso 1 1 calc R U . . .
C76 C 0.6279(2) 0.1250(2) 0.95988(13) 0.0293(5) Uani 1 1 d . . . . .
C77 C 0.6845(2) 0.5302(2) 0.49234(14) 0.0323(5) Uani 1 1 d . . . . .
C39 C 0.1709(2) -0.2955(2) 0.50184(16) 0.0373(6) Uani 1 1 d . . . . .
H39 H 0.122428 -0.367632 0.475069 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7247(2) 0.1797(2) 1.08424(14) 0.0347(6) Uani 1 1 d . . . . .
H5 H 0.743928 0.163090 1.125295 0.042 Uiso 1 1 calc R U . . .
C41 C 0.2656(2) -0.1172(2) 0.50548(14) 0.0293(5) Uani 1 1 d . . . . .
H41 H 0.281599 -0.067579 0.481072 0.035 Uiso 1 1 calc R U . . .
C21 C 0.9202(2) 0.5660(2) 0.97568(14) 0.0324(5) Uani 1 1 d . . . . .
H21 H 0.997018 0.592713 0.978276 0.039 Uiso 1 1 calc R U . . .
C43 C 0.4167(2) 0.02001(19) 0.70448(13) 0.0281(5) Uani 1 1 d . . . . .
C11 C 0.2849(2) -0.1581(2) 0.61550(14) 0.0308(5) Uani 1 1 d . . . . .
C45 C 0.7676(2) 0.2859(2) 1.09052(13) 0.0300(5) Uani 1 1 d . . . . .
C23 C 0.9697(2) 0.7404(2) 1.07045(15) 0.0355(6) Uani 1 1 d . . . . .
C47 C 0.6853(3) 0.4472(2) 0.50903(15) 0.0378(6) Uani 1 1 d . . . . .
H47 H 0.696166 0.398291 0.473414 0.045 Uiso 1 1 calc R U . . .
C3 C 0.8413(2) 0.3709(2) 1.16419(14) 0.0341(5) Uani 1 1 d . . . . .
C49 C 0.6557(2) 0.0999(2) 1.02026(14) 0.0346(6) Uani 1 1 d . . . . .
H49 H 0.627435 0.028969 1.017052 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5437(3) 0.7842(3) 0.87517(17) 0.0466(7) Uani 1 1 d . . . . .
H25A H 0.499317 0.803160 0.906161 0.070 Uiso 1 1 calc R U . . .
H25B H 0.495246 0.731651 0.827799 0.070 Uiso 1 1 calc R U . . .
H25C H 0.598703 0.846579 0.867204 0.070 Uiso 1 1 calc R U . . .
C51 C 0.8616(3) 0.9765(2) 1.05053(15) 0.0389(6) Uani 1 1 d . . . . .
H51 H 0.935896 1.020622 1.050223 0.047 Uiso 1 1 calc R U . . .
C13 C 0.1567(2) -0.2562(2) 0.38138(15) 0.0359(6) Uani 1 1 d . . . . .
C53 C 0.3076(3) 0.0971(2) 0.32449(14) 0.0378(6) Uani 1 1 d . . . . .
C27 C 0.2134(2) -0.2640(2) 0.57648(15) 0.0368(6) Uani 1 1 d . . . . .
H27 H 0.194119 -0.313811 0.600857 0.044 Uiso 1 1 calc R U . . .
C55 C 0.2556(3) -0.2148(3) 0.34744(15) 0.0419(7) Uani 1 1 d . . . . .
H55A H 0.229125 -0.233454 0.294521 0.063 Uiso 1 1 calc R U . . .
H55B H 0.302088 -0.245763 0.355898 0.063 Uiso 1 1 calc R U . . .
H55C H 0.299033 -0.138487 0.370156 0.063 Uiso 1 1 calc R U . . .
C7 C 0.8232(3) 0.9952(2) 1.11305(16) 0.0431(7) Uani 1 1 d . . . . .
H7 H 0.870807 1.053089 1.155997 0.052 Uiso 1 1 calc R U . . .
C57 C 0.6451(3) 0.8453(3) 1.04982(16) 0.0412(6) Uani 1 1 d . . . . .
H57 H 0.571126 0.800724 1.050410 0.049 Uiso 1 1 calc R U . . .
C29 C 0.7102(3) 0.5478(2) 0.42059(16) 0.0405(6) Uani 1 1 d . . . . .
C59 C 0.0807(3) -0.2114(3) 0.36553(17) 0.0459(7) Uani 1 1 d . . . . .
H59A H 0.123644 -0.134828 0.383563 0.069 Uiso 1 1 calc R U . . .
H59B H 0.020472 -0.233958 0.390448 0.069 Uiso 1 1 calc R U . . .
H59C H 0.049791 -0.236861 0.312489 0.069 Uiso 1 1 calc R U . . .
C15 C 0.7148(3) 0.9291(3) 1.11273(16) 0.0460(7) Uani 1 1 d . . . . .
H15 H 0.688384 0.941281 1.155702 0.055 Uiso 1 1 calc R U . . .
C61 C 0.4032(3) 0.1907(3) 0.31326(18) 0.0492(8) Uani 1 1 d . . . . .
H61A H 0.467556 0.179925 0.312661 0.074 Uiso 1 1 calc R U . . .
H61B H 0.422854 0.255008 0.353499 0.074 Uiso 1 1 calc R U . . .
H61C H 0.380036 0.196840 0.266456 0.074 Uiso 1 1 calc R U . . .
C31 C 0.0937(3) -0.3756(2) 0.34449(18) 0.0516(8) Uani 1 1 d . . . . .
H31A H 0.075299 -0.393469 0.291064 0.077 Uiso 1 1 calc R U . . .
H31B H 0.025432 -0.404911 0.361184 0.077 Uiso 1 1 calc R U . . .
H31C H 0.140077 -0.404609 0.357640 0.077 Uiso 1 1 calc R U . . .
C63 C 0.9472(3) 0.3643(3) 1.18234(18) 0.0500(8) Uani 1 1 d . . . . .
H63A H 0.992846 0.416399 1.230486 0.075 Uiso 1 1 calc R U . . .
H63B H 0.988763 0.377978 1.144811 0.075 Uiso 1 1 calc R U . . .
H63C H 0.927413 0.294181 1.183278 0.075 Uiso 1 1 calc R U . . .
C2 C 1.0197(3) 0.8070(2) 1.02254(19) 0.0515(8) Uani 1 1 d . . . . .
H2A H 0.960776 0.808032 0.991758 0.077 Uiso 1 1 calc R U . . .
H2B H 1.056470 0.776773 0.991194 0.077 Uiso 1 1 calc R U . . .
H2C H 1.073844 0.878539 1.054153 0.077 Uiso 1 1 calc R U . . .
B1 B 0.5015(2) 0.1182(2) 0.76593(14) 0.0260(5) Uani 1 1 d . . . . .
C65 C 0.5169(3) 0.6427(3) 0.9277(2) 0.0528(9) Uani 1 1 d . . . . .
H65A H 0.554544 0.614374 0.952693 0.079 Uiso 1 1 calc R U . . .
H65B H 0.467722 0.589217 0.880843 0.079 Uiso 1 1 calc R U . . .
H65C H 0.473330 0.663081 0.958698 0.079 Uiso 1 1 calc R U . . .
C33 C 0.2934(3) -0.0046(3) 0.27147(16) 0.0512(8) Uani 1 1 d . . . . .
H33A H 0.276407 -0.006951 0.220819 0.077 Uiso 1 1 calc R U . . .
H33B H 0.232710 -0.064390 0.278526 0.077 Uiso 1 1 calc R U . . .
H33C H 0.362057 -0.007638 0.281085 0.077 Uiso 1 1 calc R U . . .
C67 C 0.2009(3) 0.1024(3) 0.30694(18) 0.0569(9) Uani 1 1 d . . . . .
H67A H 0.209399 0.167781 0.340209 0.085 Uiso 1 1 calc R U . . .
H67B H 0.138918 0.042873 0.313339 0.085 Uiso 1 1 calc R U . . .
H67C H 0.186112 0.099952 0.256068 0.085 Uiso 1 1 calc R U . . .
C17 C 0.9164(3) 0.7911(3) 1.1206(2) 0.0576(9) Uani 1 1 d . . . . .
H17A H 0.972943 0.861588 1.152517 0.086 Uiso 1 1 calc R U . . .
H17B H 0.882741 0.748766 1.150877 0.086 Uiso 1 1 calc R U . . .
H17C H 0.859190 0.795450 1.090680 0.086 Uiso 1 1 calc R U . . .
C69 C 0.7805(3) 0.3530(3) 1.22448(18) 0.0599(10) Uani 1 1 d . . . . .
H69A H 0.766970 0.286243 1.229579 0.090 Uiso 1 1 calc R U . . .
H69B H 0.709721 0.351212 1.211798 0.090 Uiso 1 1 calc R U . . .
H69C H 0.825646 0.409947 1.270962 0.090 Uiso 1 1 calc R U . . .
C35 C 1.0636(3) 0.7395(3) 1.1174(2) 0.0568(9) Uani 1 1 d . . . . .
H35A H 1.101201 0.711509 1.085382 0.085 Uiso 1 1 calc R U . . .
H35B H 1.032985 0.695495 1.147209 0.085 Uiso 1 1 calc R U . . .
H35C H 1.116614 0.811020 1.149748 0.085 Uiso 1 1 calc R U . . .
C71 C 0.8729(4) 0.4801(3) 1.16221(19) 0.0605(10) Uani 1 1 d . . . . .
H71A H 0.917935 0.532327 1.210458 0.091 Uiso 1 1 calc R U . . .
H71B H 0.805644 0.484411 1.149841 0.091 Uiso 1 1 calc R U . . .
H71C H 0.915383 0.493464 1.125077 0.091 Uiso 1 1 calc R U . . .
C9 C 0.6334(3) 0.4493(4) 0.35384(19) 0.0627(10) Uani 1 1 d . . . . .
H9A H 0.651833 0.462190 0.308748 0.094 Uiso 1 1 calc R U . . .
H9B H 0.556324 0.432419 0.352391 0.094 Uiso 1 1 calc R U . . .
H9C H 0.642954 0.390639 0.357824 0.094 Uiso 1 1 calc R U . . .
C73 C 0.8287(3) 0.5700(3) 0.4203(2) 0.0636(10) Uani 1 1 d . . . . .
H73A H 0.836820 0.511034 0.425413 0.095 Uiso 1 1 calc R U . . .
H73B H 0.880424 0.633790 0.461316 0.095 Uiso 1 1 calc R U . . .
H73C H 0.844828 0.579297 0.373901 0.095 Uiso 1 1 calc R U . . .
C37 C 0.6968(6) 0.6378(5) 0.4106(3) 0.107(2) Uani 1 1 d . . . . .
H37A H 0.714616 0.646630 0.364392 0.161 Uiso 1 1 calc R U . . .
H37B H 0.746999 0.702185 0.451621 0.161 Uiso 1 1 calc R U . . .
H37C H 0.620277 0.622540 0.409169 0.161 Uiso 1 1 calc R U . . .
Cl1 Cl 1.0214(2) 0.9027(3) 0.56842(18) 0.2338(18) Uani 1 1 d D U . . .
Cl2 Cl 1.0094(3) 0.7862(4) 0.6700(3) 0.277(2) Uani 1 1 d D U . . .
C75 C 1.0748(5) 0.9119(5) 0.6659(3) 0.133(3) Uani 1 1 d D U . . .
H75A H 1.156011 0.940431 0.676778 0.160 Uiso 1 1 calc R U . . .
H75B H 1.057660 0.958668 0.702294 0.160 Uiso 1 1 calc R U . . .
Cl3 Cl 0.8178(3) 0.8233(2) 1.29783(12) 0.2074(16) Uani 1 1 d D U . . .
Cl4 Cl 0.6368(4) 0.6515(4) 1.1800(3) 0.161(2) Uani 0.619(7) 1 d D U P A 1
C19 C 0.7103(5) 0.7756(6) 1.2300(4) 0.154(3) Uani 1 1 d D U . . .
Cl5 Cl 0.6989(4) 0.6197(2) 1.2036(2) 0.086(2) Uani 0.381(7) 1 d D . P A 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'
B B 0.0013 0.0007 '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'
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'
S S 0.1246 0.1234 '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
C76 S2 C14 91.72(12) . . ?
C11 S1 C43 91.66(12) . . ?
C52 O1 C42 117.3(2) . . ?
C1 N3 C6 122.92(19) . . ?
C1 N3 C18 119.35(19) . . ?
C6 N3 C18 117.66(19) . . ?
C10 N2 C16 122.60(19) . . ?
C10 N2 C46 120.75(19) . . ?
C16 N2 C46 116.54(19) . . ?
C22 N1 C28 118.71(19) . . ?
C22 N1 C40 123.4(2) . . ?
C40 N1 C28 116.8(2) . . ?
N3 C1 C26 125.9(2) . . ?
C43 C1 N3 120.7(2) . . ?
C43 C1 C26 113.3(2) . . ?
C6 C4 C16 117.8(2) . . ?
C6 C4 B1 121.2(2) . . ?
C16 C4 B1 121.0(2) . . ?
N3 C6 C4 119.0(2) . . ?
C12 C6 N3 119.7(2) . . ?
C12 C6 C4 121.3(2) . . ?
C28 C8 H8 119.1 . . ?
C28 C8 C38 121.9(2) . . ?
C38 C8 H8 119.1 . . ?
N2 C10 C24 126.9(2) . . ?
C14 C10 N2 120.5(2) . . ?
C14 C10 C24 112.6(2) . . ?
C6 C12 H12 120.4 . . ?
C6 C12 C22 119.1(2) . . ?
C22 C12 H12 120.4 . . ?
C10 C14 S2 112.36(18) . . ?
C10 C14 B1 121.5(2) . . ?
B1 C14 S2 126.13(18) . . ?
N2 C16 C4 119.6(2) . . ?
C32 C16 N2 119.4(2) . . ?
C32 C16 C4 121.0(2) . . ?
C20 C18 N3 119.4(2) . . ?
C54 C18 N3 120.7(2) . . ?
C54 C18 C20 119.9(2) . . ?
C18 C20 H20 120.2 . . ?
C36 C20 C18 119.5(2) . . ?
C36 C20 H20 120.2 . . ?
C12 C22 N1 120.1(2) . . ?
C32 C22 N1 118.6(2) . . ?
C32 C22 C12 121.3(2) . . ?
C30 C24 C10 132.5(2) . . ?
C76 C24 C10 110.0(2) . . ?
C76 C24 C30 117.5(2) . . ?
C41 C26 C1 133.0(2) . . ?
C41 C26 C11 117.2(2) . . ?
C11 C26 C1 109.7(2) . . ?
C8 C28 N1 120.7(2) . . ?
C8 C28 C56 119.6(2) . . ?
C56 C28 N1 119.7(2) . . ?
C24 C30 H30 119.4 . . ?
C45 C30 C24 121.3(2) . . ?
C45 C30 H30 119.4 . . ?
C16 C32 H32 120.3 . . ?
C22 C32 C16 119.4(2) . . ?
C22 C32 H32 120.3 . . ?
C39 C34 C13 122.6(2) . . ?
C41 C34 C39 118.8(2) . . ?
C41 C34 C13 118.6(2) . . ?
C20 C36 H36 119.1 . . ?
C20 C36 C44 121.7(2) . . ?
C44 C36 H36 119.1 . . ?
C8 C38 C72 123.3(2) . . ?
C52 C38 C8 116.7(2) . . ?
C52 C38 C72 119.9(2) . . ?
C50 C40 N1 118.5(2) . . ?
C50 C40 C74 118.0(2) . . ?
C74 C40 N1 123.4(2) . . ?
O1 C42 C51 114.9(2) . . ?
C62 C42 O1 122.1(2) . . ?
C62 C42 C51 122.9(2) . . ?
C36 C44 C53 119.7(2) . . ?
C58 C44 C36 117.5(2) . . ?
C58 C44 C53 122.8(2) . . ?
C66 C46 N2 120.4(2) . . ?
C70 C46 N2 119.9(2) . . ?
C70 C46 C66 119.6(2) . . ?
C60 C48 C21 116.8(2) . . ?
C60 C48 C23 123.2(2) . . ?
C21 C48 C23 119.9(2) . . ?
C40 C50 H50 119.3 . . ?
C40 C50 C64 121.4(2) . . ?
C64 C50 H50 119.3 . . ?
O1 C52 C38 122.4(2) . . ?
O1 C52 C68 115.4(2) . . ?
C68 C52 C38 122.2(2) . . ?
C18 C54 H54 119.9 . . ?
C18 C54 C58 120.1(2) . . ?
C58 C54 H54 119.9 . . ?
C28 C56 H56 120.1 . . ?
C68 C56 C28 119.8(2) . . ?
C68 C56 H56 120.1 . . ?
C44 C58 H58 119.4 . . ?
C54 C58 C44 121.2(2) . . ?
C54 C58 H58 119.4 . . ?
C48 C60 H60 119.1 . . ?
C66 C60 C48 121.9(2) . . ?
C66 C60 H60 119.1 . . ?
C42 C62 C72 120.3(2) . . ?
C42 C62 C57 116.6(3) . . ?
C57 C62 C72 122.8(3) . . ?
C50 C64 H64 119.3 . . ?
C50 C64 C77 121.3(2) . . ?
C77 C64 H64 119.3 . . ?
C46 C66 C60 119.9(2) . . ?
C46 C66 H66 120.0 . . ?
C60 C66 H66 120.0 . . ?
C52 C68 H68 120.1 . . ?
C56 C68 C52 119.8(2) . . ?
C56 C68 H68 120.1 . . ?
C46 C70 H70 120.1 . . ?
C46 C70 C21 119.8(2) . . ?
C21 C70 H70 120.1 . . ?
C38 C72 C62 109.2(2) . . ?
C38 C72 C25 108.5(2) . . ?
C38 C72 C65 111.1(2) . . ?
C62 C72 C25 107.6(2) . . ?
C62 C72 C65 111.0(2) . . ?
C65 C72 C25 109.3(3) . . ?
C40 C74 H74 120.1 . . ?
C47 C74 C40 119.8(2) . . ?
C47 C74 H74 120.1 . . ?
C24 C76 S2 113.26(18) . . ?
C49 C76 S2 125.0(2) . . ?
C49 C76 C24 121.8(2) . . ?
C64 C77 C29 122.7(2) . . ?
C47 C77 C64 116.6(2) . . ?
C47 C77 C29 120.7(2) . . ?
C34 C39 H39 119.4 . . ?
C27 C39 C34 121.3(2) . . ?
C27 C39 H39 119.4 . . ?
C45 C5 H5 119.2 . . ?
C49 C5 H5 119.2 . . ?
C49 C5 C45 121.7(2) . . ?
C26 C41 H41 119.1 . . ?
C34 C41 C26 121.8(2) . . ?
C34 C41 H41 119.1 . . ?
C48 C21 H21 119.0 . . ?
C70 C21 C48 121.9(2) . . ?
C70 C21 H21 119.0 . . ?
C1 C43 S1 112.04(18) . . ?
C1 C43 B1 121.1(2) . . ?
B1 C43 S1 126.75(19) . . ?
C26 C11 S1 113.24(18) . . ?
C27 C11 S1 125.1(2) . . ?
C27 C11 C26 121.6(2) . . ?
C30 C45 C5 118.9(2) . . ?
C30 C45 C3 122.2(2) . . ?
C5 C45 C3 118.9(2) . . ?
C48 C23 C2 109.0(2) . . ?
C17 C23 C48 111.6(2) . . ?
C17 C23 C2 108.5(3) . . ?
C17 C23 C35 109.3(3) . . ?
C35 C23 C48 110.1(2) . . ?
C35 C23 C2 108.2(3) . . ?
C74 C47 H47 118.6 . . ?
C77 C47 C74 122.7(2) . . ?
C77 C47 H47 118.6 . . ?
C45 C3 C63 109.3(2) . . ?
C69 C3 C45 109.6(2) . . ?
C69 C3 C63 108.3(3) . . ?
C69 C3 C71 109.0(3) . . ?
C71 C3 C45 111.5(2) . . ?
C71 C3 C63 109.1(3) . . ?
C76 C49 H49 120.6 . . ?
C5 C49 C76 118.9(2) . . ?
C5 C49 H49 120.6 . . ?
C72 C25 H25A 109.5 . . ?
C72 C25 H25B 109.5 . . ?
C72 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C42 C51 H51 120.5 . . ?
C7 C51 C42 118.9(3) . . ?
C7 C51 H51 120.5 . . ?
C55 C13 C34 109.6(2) . . ?
C55 C13 C59 109.7(3) . . ?
C55 C13 C31 106.8(2) . . ?
C59 C13 C34 109.4(2) . . ?
C31 C13 C34 111.8(3) . . ?
C31 C13 C59 109.5(2) . . ?
C44 C53 C61 108.0(2) . . ?
C44 C53 C67 112.1(2) . . ?
C33 C53 C44 110.2(2) . . ?
C33 C53 C61 109.2(3) . . ?
C33 C53 C67 108.8(3) . . ?
C67 C53 C61 108.4(3) . . ?
C39 C27 C11 119.2(3) . . ?
C39 C27 H27 120.4 . . ?
C11 C27 H27 120.4 . . ?
C13 C55 H55A 109.5 . . ?
C13 C55 H55B 109.5 . . ?
C13 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C7 H7 120.1 . . ?
C51 C7 C15 119.7(3) . . ?
C15 C7 H7 120.1 . . ?
C62 C57 H57 119.1 . . ?
C15 C57 C62 121.7(3) . . ?
C15 C57 H57 119.1 . . ?
C77 C29 C9 111.0(3) . . ?
C73 C29 C77 109.2(3) . . ?
C73 C29 C9 107.2(3) . . ?
C37 C29 C77 112.2(3) . . ?
C37 C29 C9 107.8(4) . . ?
C37 C29 C73 109.5(4) . . ?
C13 C59 H59A 109.5 . . ?
C13 C59 H59B 109.5 . . ?
C13 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C7 C15 H15 120.0 . . ?
C57 C15 C7 120.1(3) . . ?
C57 C15 H15 120.0 . . ?
C53 C61 H61A 109.5 . . ?
C53 C61 H61B 109.5 . . ?
C53 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C13 C31 H31A 109.5 . . ?
C13 C31 H31B 109.5 . . ?
C13 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C63 H63A 109.5 . . ?
C3 C63 H63B 109.5 . . ?
C3 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C23 C2 H2A 109.5 . . ?
C23 C2 H2B 109.5 . . ?
C23 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 B1 C14 114.7(2) . . ?
C4 B1 C43 114.6(2) . . ?
C14 B1 C43 130.7(2) . . ?
C72 C65 H65A 109.5 . . ?
C72 C65 H65B 109.5 . . ?
C72 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C53 C33 H33A 109.5 . . ?
C53 C33 H33B 109.5 . . ?
C53 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C53 C67 H67A 109.5 . . ?
C53 C67 H67B 109.5 . . ?
C53 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C23 C17 H17A 109.5 . . ?
C23 C17 H17B 109.5 . . ?
C23 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C69 H69A 109.5 . . ?
C3 C69 H69B 109.5 . . ?
C3 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C23 C35 H35A 109.5 . . ?
C23 C35 H35B 109.5 . . ?
C23 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C3 C71 H71A 109.5 . . ?
C3 C71 H71B 109.5 . . ?
C3 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C29 C9 H9A 109.5 . . ?
C29 C9 H9B 109.5 . . ?
C29 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C29 C73 H73A 109.5 . . ?
C29 C73 H73B 109.5 . . ?
C29 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C29 C37 H37A 109.5 . . ?
C29 C37 H37B 109.5 . . ?
C29 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Cl1 C75 H75A 110.2 . . ?
Cl1 C75 H75B 110.2 . . ?
Cl2 C75 Cl1 107.5(4) . . ?
Cl2 C75 H75A 110.2 . . ?
Cl2 C75 H75B 110.2 . . ?
H75A C75 H75B 108.5 . . ?
Cl3 C19 Cl4 123.9(5) . . ?
Cl3 C19 Cl5 89.8(3) . . ?
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
S2 C14 1.732(3) . ?
S2 C76 1.723(3) . ?
S1 C43 1.743(3) . ?
S1 C11 1.731(3) . ?
O1 C42 1.386(3) . ?
O1 C52 1.383(3) . ?
N3 C1 1.396(3) . ?
N3 C6 1.412(3) . ?
N3 C18 1.439(3) . ?
N2 C10 1.400(3) . ?
N2 C16 1.410(3) . ?
N2 C46 1.446(3) . ?
N1 C22 1.414(3) . ?
N1 C28 1.435(3) . ?
N1 C40 1.427(3) . ?
C1 C26 1.467(3) . ?
C1 C43 1.382(3) . ?
C4 C6 1.418(3) . ?
C4 C16 1.421(3) . ?
C4 B1 1.501(4) . ?
C6 C12 1.396(3) . ?
C8 H8 0.9500 . ?
C8 C28 1.390(3) . ?
C8 C38 1.400(3) . ?
C10 C14 1.392(3) . ?
C10 C24 1.460(3) . ?
C12 H12 0.9500 . ?
C12 C22 1.398(3) . ?
C14 B1 1.507(4) . ?
C16 C32 1.397(3) . ?
C18 C20 1.394(3) . ?
C18 C54 1.383(3) . ?
C20 H20 0.9500 . ?
C20 C36 1.387(3) . ?
C22 C32 1.397(3) . ?
C24 C30 1.419(3) . ?
C24 C76 1.413(3) . ?
C26 C41 1.406(3) . ?
C26 C11 1.413(4) . ?
C28 C56 1.394(4) . ?
C30 H30 0.9500 . ?
C30 C45 1.389(3) . ?
C32 H32 0.9500 . ?
C34 C39 1.398(4) . ?
C34 C41 1.396(3) . ?
C34 C13 1.541(4) . ?
C36 H36 0.9500 . ?
C36 C44 1.401(4) . ?
C38 C52 1.395(4) . ?
C38 C72 1.526(3) . ?
C40 C50 1.385(3) . ?
C40 C74 1.395(3) . ?
C42 C62 1.386(4) . ?
C42 C51 1.393(4) . ?
C44 C58 1.398(4) . ?
C44 C53 1.530(3) . ?
C46 C66 1.387(3) . ?
C46 C70 1.386(3) . ?
C48 C60 1.397(4) . ?
C48 C21 1.399(4) . ?
C48 C23 1.534(4) . ?
C50 H50 0.9500 . ?
C50 C64 1.389(4) . ?
C52 C68 1.387(4) . ?
C54 H54 0.9500 . ?
C54 C58 1.393(3) . ?
C56 H56 0.9500 . ?
C56 C68 1.381(4) . ?
C58 H58 0.9500 . ?
C60 H60 0.9500 . ?
C60 C66 1.389(4) . ?
C62 C72 1.527(4) . ?
C62 C57 1.396(4) . ?
C64 H64 0.9500 . ?
C64 C77 1.392(4) . ?
C66 H66 0.9500 . ?
C68 H68 0.9500 . ?
C70 H70 0.9500 . ?
C70 C21 1.390(4) . ?
C72 C25 1.547(4) . ?
C72 C65 1.537(4) . ?
C74 H74 0.9500 . ?
C74 C47 1.392(4) . ?
C76 C49 1.401(3) . ?
C77 C47 1.388(4) . ?
C77 C29 1.533(4) . ?
C39 H39 0.9500 . ?
C39 C27 1.383(4) . ?
C5 H5 0.9500 . ?
C5 C45 1.414(4) . ?
C5 C49 1.374(4) . ?
C41 H41 0.9500 . ?
C21 H21 0.9500 . ?
C43 B1 1.510(4) . ?
C11 C27 1.395(4) . ?
C45 C3 1.532(4) . ?
C23 C2 1.538(4) . ?
C23 C17 1.530(4) . ?
C23 C35 1.532(4) . ?
C47 H47 0.9500 . ?
C3 C63 1.537(4) . ?
C3 C69 1.519(4) . ?
C3 C71 1.528(4) . ?
C49 H49 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C7 1.384(4) . ?
C13 C55 1.529(4) . ?
C13 C59 1.539(4) . ?
C13 C31 1.534(4) . ?
C53 C61 1.540(5) . ?
C53 C33 1.530(4) . ?
C53 C67 1.535(4) . ?
C27 H27 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C15 1.388(5) . ?
C57 H57 0.9500 . ?
C57 C15 1.386(4) . ?
C29 C9 1.537(5) . ?
C29 C73 1.529(5) . ?
C29 C37 1.518(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C15 H15 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Cl1 C75 1.918(6) . ?
Cl2 C75 1.740(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
Cl3 C19 1.636(6) . ?
Cl4 C19 1.637(7) . ?
C19 Cl5 2.216(8) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C14 B1 C4 -175.81(18) . . . . ?
S2 C14 B1 C43 3.3(4) . . . . ?
S2 C76 C49 C5 -177.8(2) . . . . ?
S1 C43 B1 C4 -176.67(18) . . . . ?
S1 C43 B1 C14 4.2(4) . . . . ?
S1 C11 C27 C39 -175.9(2) . . . . ?
O1 C42 C62 C72 -5.1(4) . . . . ?
O1 C42 C62 C57 180.0(3) . . . . ?
O1 C42 C51 C7 179.5(3) . . . . ?
O1 C52 C68 C56 -179.2(3) . . . . ?
N3 C1 C26 C41 5.1(4) . . . . ?
N3 C1 C26 C11 -177.3(2) . . . . ?
N3 C1 C43 S1 177.54(18) . . . . ?
N3 C1 C43 B1 -5.4(4) . . . . ?
N3 C6 C12 C22 -175.9(2) . . . . ?
N3 C18 C20 C36 176.1(2) . . . . ?
N3 C18 C54 C58 -176.0(2) . . . . ?
N2 C10 C14 S2 178.42(18) . . . . ?
N2 C10 C14 B1 -1.5(4) . . . . ?
N2 C10 C24 C30 2.8(4) . . . . ?
N2 C10 C24 C76 -178.2(2) . . . . ?
N2 C16 C32 C22 -178.1(2) . . . . ?
N2 C46 C66 C60 -177.8(2) . . . . ?
N2 C46 C70 C21 178.3(2) . . . . ?
N1 C22 C32 C16 178.6(2) . . . . ?
N1 C28 C56 C68 178.3(2) . . . . ?
N1 C40 C50 C64 176.3(3) . . . . ?
N1 C40 C74 C47 -176.9(3) . . . . ?
C1 N3 C6 C4 3.8(3) . . . . ?
C1 N3 C6 C12 -176.2(2) . . . . ?
C1 N3 C18 C20 -90.9(3) . . . . ?
C1 N3 C18 C54 87.1(3) . . . . ?
C1 C26 C41 C34 177.4(2) . . . . ?
C1 C26 C11 S1 -1.8(3) . . . . ?
C1 C26 C11 C27 179.1(2) . . . . ?
C1 C43 B1 C4 6.8(3) . . . . ?
C1 C43 B1 C14 -172.3(3) . . . . ?
C4 C6 C12 C22 4.1(4) . . . . ?
C4 C16 C32 C22 2.7(4) . . . . ?
C6 N3 C1 C26 179.9(2) . . . . ?
C6 N3 C1 C43 -0.1(4) . . . . ?
C6 N3 C18 C20 86.1(3) . . . . ?
C6 N3 C18 C54 -95.8(3) . . . . ?
C6 C4 C16 N2 -179.9(2) . . . . ?
C6 C4 C16 C32 -0.7(3) . . . . ?
C6 C4 B1 C14 176.2(2) . . . . ?
C6 C4 B1 C43 -3.0(3) . . . . ?
C6 C12 C22 N1 178.0(2) . . . . ?
C6 C12 C22 C32 -2.0(4) . . . . ?
C8 C28 C56 C68 -0.7(4) . . . . ?
C8 C38 C52 O1 178.4(2) . . . . ?
C8 C38 C52 C68 -0.8(4) . . . . ?
C8 C38 C72 C62 159.6(2) . . . . ?
C8 C38 C72 C25 -83.3(3) . . . . ?
C8 C38 C72 C65 36.8(4) . . . . ?
C10 N2 C16 C4 3.6(3) . . . . ?
C10 N2 C16 C32 -175.6(2) . . . . ?
C10 N2 C46 C66 -95.5(3) . . . . ?
C10 N2 C46 C70 87.4(3) . . . . ?
C10 C14 B1 C4 4.1(3) . . . . ?
C10 C14 B1 C43 -176.8(2) . . . . ?
C10 C24 C30 C45 179.3(3) . . . . ?
C10 C24 C76 S2 -1.6(3) . . . . ?
C10 C24 C76 C49 179.0(2) . . . . ?
C12 C22 C32 C16 -1.3(4) . . . . ?
C14 S2 C76 C24 0.4(2) . . . . ?
C14 S2 C76 C49 179.9(3) . . . . ?
C14 C10 C24 C30 -176.8(3) . . . . ?
C14 C10 C24 C76 2.2(3) . . . . ?
C16 N2 C10 C14 -2.6(4) . . . . ?
C16 N2 C10 C24 177.8(2) . . . . ?
C16 N2 C46 C66 88.1(3) . . . . ?
C16 N2 C46 C70 -89.0(3) . . . . ?
C16 C4 C6 N3 177.3(2) . . . . ?
C16 C4 C6 C12 -2.7(3) . . . . ?
C16 C4 B1 C14 -3.0(3) . . . . ?
C16 C4 B1 C43 177.7(2) . . . . ?
C18 N3 C1 C26 -3.2(4) . . . . ?
C18 N3 C1 C43 176.8(2) . . . . ?
C18 N3 C6 C4 -173.1(2) . . . . ?
C18 N3 C6 C12 6.9(3) . . . . ?
C18 C20 C36 C44 0.8(4) . . . . ?
C18 C54 C58 C44 -1.0(4) . . . . ?
C20 C18 C54 C58 2.0(4) . . . . ?
C20 C36 C44 C58 0.2(4) . . . . ?
C20 C36 C44 C53 179.2(3) . . . . ?
C22 N1 C28 C8 -66.0(3) . . . . ?
C22 N1 C28 C56 115.0(3) . . . . ?
C22 N1 C40 C50 156.8(3) . . . . ?
C22 N1 C40 C74 -25.1(4) . . . . ?
C24 C10 C14 S2 -1.9(3) . . . . ?
C24 C10 C14 B1 178.2(2) . . . . ?
C24 C30 C45 C5 1.3(4) . . . . ?
C24 C30 C45 C3 -178.5(2) . . . . ?
C24 C76 C49 C5 1.6(4) . . . . ?
C26 C1 C43 S1 -2.4(3) . . . . ?
C26 C1 C43 B1 174.6(2) . . . . ?
C26 C11 C27 C39 3.0(4) . . . . ?
C28 N1 C22 C12 159.4(2) . . . . ?
C28 N1 C22 C32 -20.6(3) . . . . ?
C28 N1 C40 C50 -35.4(3) . . . . ?
C28 N1 C40 C74 142.7(3) . . . . ?
C28 C8 C38 C52 0.8(4) . . . . ?
C28 C8 C38 C72 176.8(2) . . . . ?
C28 C56 C68 C52 0.7(4) . . . . ?
C30 C24 C76 S2 177.65(19) . . . . ?
C30 C24 C76 C49 -1.8(4) . . . . ?
C30 C45 C3 C63 -116.7(3) . . . . ?
C30 C45 C3 C69 124.7(3) . . . . ?
C30 C45 C3 C71 3.9(4) . . . . ?
C34 C39 C27 C11 -0.3(4) . . . . ?
C36 C44 C58 C54 -0.2(4) . . . . ?
C36 C44 C53 C61 -57.2(3) . . . . ?
C36 C44 C53 C33 62.1(4) . . . . ?
C36 C44 C53 C67 -176.6(3) . . . . ?
C38 C8 C28 N1 -179.1(2) . . . . ?
C38 C8 C28 C56 -0.1(4) . . . . ?
C38 C52 C68 C56 0.1(4) . . . . ?
C40 N1 C22 C12 -33.0(4) . . . . ?
C40 N1 C22 C32 147.0(2) . . . . ?
C40 N1 C28 C8 125.6(3) . . . . ?
C40 N1 C28 C56 -53.4(3) . . . . ?
C40 C50 C64 C77 0.5(5) . . . . ?
C40 C74 C47 C77 1.0(5) . . . . ?
C42 O1 C52 C38 21.5(4) . . . . ?
C42 O1 C52 C68 -159.3(3) . . . . ?
C42 C62 C72 C38 26.0(3) . . . . ?
C42 C62 C72 C25 -91.6(3) . . . . ?
C42 C62 C72 C65 148.8(3) . . . . ?
C42 C62 C57 C15 0.3(4) . . . . ?
C42 C51 C7 C15 0.8(5) . . . . ?
C46 N2 C10 C14 -178.7(2) . . . . ?
C46 N2 C10 C24 1.7(4) . . . . ?
C46 N2 C16 C4 179.9(2) . . . . ?
C46 N2 C16 C32 0.7(3) . . . . ?
C46 C70 C21 C48 -1.0(4) . . . . ?
C48 C60 C66 C46 0.1(4) . . . . ?
C50 C40 C74 C47 1.1(4) . . . . ?
C50 C64 C77 C47 1.5(4) . . . . ?
C50 C64 C77 C29 -175.8(3) . . . . ?
C52 O1 C42 C62 -20.0(4) . . . . ?
C52 O1 C42 C51 160.1(2) . . . . ?
C52 C38 C72 C62 -24.5(3) . . . . ?
C52 C38 C72 C25 92.5(3) . . . . ?
C52 C38 C72 C65 -147.3(3) . . . . ?
C54 C18 C20 C36 -1.9(4) . . . . ?
C58 C44 C53 C61 121.7(3) . . . . ?
C58 C44 C53 C33 -119.0(3) . . . . ?
C58 C44 C53 C67 2.3(4) . . . . ?
C60 C48 C21 C70 0.3(4) . . . . ?
C60 C48 C23 C2 -111.4(3) . . . . ?
C60 C48 C23 C17 8.4(4) . . . . ?
C60 C48 C23 C35 130.0(3) . . . . ?
C62 C42 C51 C7 -0.4(4) . . . . ?
C62 C57 C15 C7 0.1(5) . . . . ?
C64 C77 C47 C74 -2.3(5) . . . . ?
C64 C77 C29 C9 -127.6(3) . . . . ?
C64 C77 C29 C73 114.5(3) . . . . ?
C64 C77 C29 C37 -7.0(5) . . . . ?
C66 C46 C70 C21 1.2(4) . . . . ?
C70 C46 C66 C60 -0.7(4) . . . . ?
C72 C38 C52 O1 2.3(4) . . . . ?
C72 C38 C52 C68 -176.9(3) . . . . ?
C72 C62 C57 C15 -174.5(3) . . . . ?
C74 C40 C50 C64 -1.9(4) . . . . ?
C76 S2 C14 C10 0.9(2) . . . . ?
C76 S2 C14 B1 -179.2(2) . . . . ?
C76 C24 C30 C45 0.4(4) . . . . ?
C39 C34 C41 C26 2.7(4) . . . . ?
C39 C34 C13 C55 -123.5(3) . . . . ?
C39 C34 C13 C59 116.1(3) . . . . ?
C39 C34 C13 C31 -5.3(4) . . . . ?
C5 C45 C3 C63 63.5(3) . . . . ?
C5 C45 C3 C69 -55.1(4) . . . . ?
C5 C45 C3 C71 -175.9(3) . . . . ?
C41 C26 C11 S1 176.26(18) . . . . ?
C41 C26 C11 C27 -2.8(4) . . . . ?
C41 C34 C39 C27 -2.5(4) . . . . ?
C41 C34 C13 C55 55.8(3) . . . . ?
C41 C34 C13 C59 -64.6(3) . . . . ?
C41 C34 C13 C31 174.0(3) . . . . ?
C21 C48 C60 C66 0.2(4) . . . . ?
C21 C48 C23 C2 66.5(3) . . . . ?
C21 C48 C23 C17 -173.7(3) . . . . ?
C21 C48 C23 C35 -52.1(4) . . . . ?
C43 S1 C11 C26 0.4(2) . . . . ?
C43 S1 C11 C27 179.4(3) . . . . ?
C43 C1 C26 C41 -174.9(3) . . . . ?
C43 C1 C26 C11 2.7(3) . . . . ?
C11 S1 C43 C1 1.2(2) . . . . ?
C11 S1 C43 B1 -175.7(2) . . . . ?
C11 C26 C41 C34 -0.1(4) . . . . ?
C45 C5 C49 C76 0.2(4) . . . . ?
C23 C48 C60 C66 178.1(2) . . . . ?
C23 C48 C21 C70 -177.7(2) . . . . ?
C47 C77 C29 C9 55.2(4) . . . . ?
C47 C77 C29 C73 -62.7(4) . . . . ?
C47 C77 C29 C37 175.8(4) . . . . ?
C49 C5 C45 C30 -1.6(4) . . . . ?
C49 C5 C45 C3 178.2(3) . . . . ?
C51 C42 C62 C72 174.7(3) . . . . ?
C51 C42 C62 C57 -0.2(4) . . . . ?
C51 C7 C15 C57 -0.6(5) . . . . ?
C13 C34 C39 C27 176.9(3) . . . . ?
C13 C34 C41 C26 -176.7(2) . . . . ?
C53 C44 C58 C54 -179.1(3) . . . . ?
C57 C62 C72 C38 -159.4(3) . . . . ?
C57 C62 C72 C25 83.0(3) . . . . ?
C57 C62 C72 C65 -36.6(4) . . . . ?
C29 C77 C47 C74 175.1(3) . . . . ?
B1 C4 C6 N3 -1.9(3) . . . . ?
B1 C4 C6 C12 178.0(2) . . . . ?
B1 C4 C16 N2 -0.6(3) . . . . ?
B1 C4 C16 C32 178.5(2) . . . . ?
