#------------------------------------------------------------------------------
#$Date: 2015-12-03 15:10:06 +0200 (Thu, 03 Dec 2015) $
#$Revision: 170689 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/80/7118094.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_7118094
loop_
_publ_author_name
'Shohei Kato'
'Yuma Serizawa'
'Daisuke Sakamaki'
'Shu Seki'
'Yoshihiro Miyake'
'Hiroshi Shinokubo'
_publ_section_title
;
 Diversity-oriented synthesis of tetrathia[8]circulenes by sequential C-H
 borylation and annulation
;
_journal_name_full               Chem.Commun.
_journal_page_first              16944
_journal_paper_doi               10.1039/C5cc06921A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C140 H170.52 Cl9.78 S4'
_chemical_formula_weight         2328.29
_chemical_name_common            1b
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-06-06 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.476(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.616(7)
_cell_length_b                   17.397(3)
_cell_length_c                   18.769(3)
_cell_measurement_reflns_used    21670
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.52
_cell_measurement_theta_min      2.19
_cell_volume                     13763(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_laue_measured_fraction_full 0.964
_diffrn_reflns_laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46511
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.194
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       prism
_exptl_crystal_F_000             4963
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_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     845
_refine_ls_number_reflns         12020
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0590
_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)+(0.1079P)²+20.5980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1793
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                10081
_reflns_number_total             12020
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc06921a2.cif
_cod_data_source_block           shelxl
_cod_database_code               7118094
_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   0.964
_shelx_estimated_absorpt_t_max   0.973
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.32080(5) 0.32232(12) -0.02287(11) 0.0156(4) Uani 1 1 d . . . . .
C2 C 0.35122(5) 0.29966(12) 0.01038(11) 0.0172(4) Uani 1 1 d . . . . .
C3 C 0.35267(5) 0.23917(12) 0.05724(11) 0.0173(4) Uani 1 1 d . . . . .
C4 C 0.32396(5) 0.20267(12) 0.06575(11) 0.0159(4) Uani 1 1 d . . . . .
C5 C 0.28591(5) 0.10845(12) 0.09641(11) 0.0168(4) Uani 1 1 d . . . . .
C6 C 0.27288(5) 0.04669(12) 0.12987(11) 0.0181(4) Uani 1 1 d . . . . .
C7 C 0.24066(5) 0.04669(12) 0.13018(11) 0.0183(4) Uani 1 1 d . . . . .
C8 C 0.22316(5) 0.10474(12) 0.09003(11) 0.0166(4) Uani 1 1 d . . . . .
C9 C 0.29104(5) 0.29069(12) -0.01122(11) 0.0145(4) Uani 1 1 d . . . . .
C10 C 0.29269(5) 0.22472(12) 0.03517(11) 0.0148(4) Uani 1 1 d . . . . .
C11 C 0.26946(5) 0.16942(12) 0.05738(11) 0.0147(4) Uani 1 1 d . . . . .
C12 C 0.23527(5) 0.16522(12) 0.05089(11) 0.0149(4) Uani 1 1 d . . . . .
C13 C 0.38100(5) 0.33800(12) -0.00531(12) 0.0195(5) Uani 1 1 d . . . . .
C14 C 0.40224(5) 0.36811(13) 0.05182(13) 0.0215(5) Uani 1 1 d . . . . .
H1 H 0.3964 0.3697 0.0987 0.026 Uiso 1 1 calc R U . . .
C15 C 0.43177(5) 0.39572(13) 0.04111(13) 0.0245(5) Uani 1 1 d . . . . .
C16 C 0.43953(6) 0.39387(14) -0.02904(14) 0.0269(5) Uani 1 1 d . . . . .
H2 H 0.4596 0.4132 -0.0371 0.032 Uiso 1 1 calc R U . . .
C17 C 0.41885(5) 0.36471(13) -0.08730(13) 0.0240(5) Uani 1 1 d . . . . .
C18 C 0.38929(5) 0.33702(13) -0.07384(12) 0.0216(5) Uani 1 1 d . . . . .
H3 H 0.3747 0.3172 -0.1126 0.026 Uiso 1 1 calc R U . . .
C19 C 0.45572(6) 0.42489(16) 0.10490(15) 0.0330(6) Uani 1 1 d . . . . .
C20 C 0.44354(15) 0.4198(5) 0.1768(3) 0.0564(17) Uani 0.680(9) 1 d . . P A 1
H13 H 0.4397 0.3658 0.1879 0.085 Uiso 0.680(9) 1 calc R U P A 1
H14 H 0.4237 0.4487 0.1744 0.085 Uiso 0.680(9) 1 calc R U P A 1
H15 H 0.4594 0.4415 0.2147 0.085 Uiso 0.680(9) 1 calc R U P A 1
C21 C 0.48672(13) 0.3821(5) 0.1091(4) 0.081(3) Uani 0.680(9) 1 d . . P A 1
H16 H 0.5019 0.4030 0.1486 0.121 Uiso 0.680(9) 1 calc R U P A 1
H17 H 0.4952 0.3880 0.0636 0.121 Uiso 0.680(9) 1 calc R U P A 1
H18 H 0.4832 0.3275 0.1179 0.121 Uiso 0.680(9) 1 calc R U P A 1
C22 C 0.46174(18) 0.5126(4) 0.0937(4) 0.071(2) Uani 0.680(9) 1 d . . P A 1
H19 H 0.4765 0.5323 0.1345 0.107 Uiso 0.680(9) 1 calc R U P A 1
H20 H 0.4416 0.5406 0.0903 0.107 Uiso 0.680(9) 1 calc R U P A 1
H21 H 0.4708 0.5199 0.0491 0.107 Uiso 0.680(9) 1 calc R U P A 1
C23 C 0.42765(6) 0.35844(16) -0.16391(14) 0.0318(6) Uani 1 1 d . . . . .
C24 C 0.43003(8) 0.27226(18) -0.18203(17) 0.0448(7) Uani 1 1 d . . . . .
H22 H 0.4354 0.2667 -0.2308 0.067 Uiso 1 1 calc R U . . .
H23 H 0.4096 0.2472 -0.1795 0.067 Uiso 1 1 calc R U . . .
H24 H 0.4466 0.2482 -0.1474 0.067 Uiso 1 1 calc R U . . .
C25 C 0.45946(8) 0.3960(2) -0.17035(17) 0.0490(8) Uani 1 1 d . . . . .
H25 H 0.4636 0.3921 -0.2202 0.074 Uiso 1 1 calc R U . . .
H26 H 0.4764 0.3697 -0.1384 0.074 Uiso 1 1 calc R U . . .
H27 H 0.4589 0.4502 -0.1566 0.074 Uiso 1 1 calc R U . . .
C26 C 0.40176(7) 0.39545(19) -0.21824(16) 0.0444(7) Uani 1 1 d . . . . .
H28 H 0.4001 0.4502 -0.2070 0.067 Uiso 1 1 calc R U . . .
H29 H 0.3814 0.3701 -0.2156 0.067 Uiso 1 1 calc R U . . .
H30 H 0.4072 0.3898 -0.2669 0.067 Uiso 1 1 calc R U . . .
C27 C 0.38303(5) 0.20622(12) 0.09566(12) 0.0186(4) Uani 1 1 d . . . . .
C28 C 0.38883(5) 0.20676(13) 0.17060(12) 0.0216(5) Uani 1 1 d . . . . .
H4 H 0.3741 0.2309 0.1968 0.026 Uiso 1 1 calc R U . . .
C29 C 0.41595(6) 0.17235(14) 0.20757(13) 0.0276(5) Uani 1 1 d . . . . .
C30 C 0.43704(6) 0.13734(15) 0.16701(14) 0.0307(6) Uani 1 1 d . . . . .
H5 H 0.4556 0.1137 0.1917 0.037 Uiso 1 1 calc R U . . .
C31 C 0.43192(5) 0.13573(14) 0.09219(14) 0.0271(5) Uani 1 1 d . . . . .
C32 C 0.40463(5) 0.17151(13) 0.05703(13) 0.0225(5) Uani 1 1 d . . . . .
H6 H 0.4007 0.1722 0.0059 0.027 Uiso 1 1 calc R U . . .
C33 C 0.42307(7) 0.17174(18) 0.29026(14) 0.0389(7) Uani 1 1 d . . . . .
C34 C 0.39564(8) 0.2049(2) 0.32501(15) 0.0541(9) Uani 1 1 d . . . . .
H31 H 0.3916 0.2581 0.3088 0.081 Uiso 1 1 calc R U . . .
H32 H 0.4013 0.2040 0.3775 0.081 Uiso 1 1 calc R U . . .
H33 H 0.3765 0.1740 0.3109 0.081 Uiso 1 1 calc R U . . .
C35 C 0.42938(9) 0.0898(2) 0.31704(18) 0.0527(8) Uani 1 1 d . . . . .
H34 H 0.4105 0.0582 0.3022 0.079 Uiso 1 1 calc R U . . .
H35 H 0.4343 0.0899 0.3697 0.079 Uiso 1 1 calc R U . . .
H36 H 0.4474 0.0686 0.2965 0.079 Uiso 1 1 calc R U . . .
C36 C 0.45300(8) 0.2213(2) 0.31403(16) 0.0516(8) Uani 1 1 d . . . . .
H37 H 0.4710 0.1995 0.2940 0.077 Uiso 1 1 calc R U . . .
H38 H 0.4578 0.2217 0.3667 0.077 Uiso 1 1 calc R U . . .
H39 H 0.4492 0.2740 0.2964 0.077 Uiso 1 1 calc R U . . .
C37 C 0.45517(7) 0.09629(18) 0.04818(16) 0.0409(7) Uani 1 1 d . . . . .
C38 C 0.48104(19) 0.0520(5) 0.0951(4) 0.060(2) Uani 0.693(8) 1 d . . P B 1
H40 H 0.4715 0.0103 0.1198 0.089 Uiso 0.693(8) 1 calc R U P B 1
H41 H 0.4926 0.0867 0.1309 0.089 Uiso 0.693(8) 1 calc R U P B 1
H42 H 0.4958 0.0302 0.0650 0.089 Uiso 0.693(8) 1 calc R U P B 1
C39 C 0.47317(13) 0.1643(3) 0.0137(3) 0.0645(18) Uani 0.693(8) 1 d . . P B 1
H43 H 0.4880 0.1425 -0.0162 0.097 Uiso 0.693(8) 1 calc R U P B 1
H44 H 0.4850 0.1953 0.0523 0.097 Uiso 0.693(8) 1 calc R U P B 1
H45 H 0.4576 0.1967 -0.0160 0.097 Uiso 0.693(8) 1 calc R U P B 1
C40 C 0.43814(12) 0.0474(5) -0.0080(4) 0.078(3) Uani 0.693(8) 1 d . . P B 1
H46 H 0.4534 0.0197 -0.0326 0.117 Uiso 0.693(8) 1 calc R U P B 1
H47 H 0.4246 0.0794 -0.0429 0.117 Uiso 0.693(8) 1 calc R U P B 1
H48 H 0.4250 0.0105 0.0138 0.117 Uiso 0.693(8) 1 calc R U P B 1
C41 C 0.29477(5) -0.01257(13) 0.16669(12) 0.0207(5) Uani 1 1 d . . . . .
C42 C 0.29949(5) -0.01888(13) 0.24128(13) 0.0238(5) Uani 1 1 d . . . . .
H7 H 0.2881 0.0135 0.2691 0.029 Uiso 1 1 calc R U . . .
C43 C 0.32092(6) -0.07257(15) 0.27560(13) 0.0287(5) Uani 1 1 d . . . . .
C44 C 0.33723(6) -0.11889(16) 0.23305(15) 0.0360(6) Uani 1 1 d . . . . .
H8 H 0.3518 -0.1557 0.2561 0.043 Uiso 1 1 calc R U . . .
C45 C 0.33318(7) -0.11382(15) 0.15854(15) 0.0350(6) Uani 1 1 d . . . . .
C46 C 0.31141(6) -0.05994(14) 0.12584(13) 0.0270(5) Uani 1 1 d . . . . .
H9 H 0.3079 -0.0556 0.0748 0.032 Uiso 1 1 calc R U . . .
C47 C 0.32613(7) -0.07782(18) 0.35786(15) 0.0395(7) Uani 1 1 d . . . . .
C48 C 0.29473(11) -0.0829(4) 0.3861(2) 0.110(2) Uani 1 1 d . . . . .
H49 H 0.2986 -0.0889 0.4386 0.165 Uiso 1 1 calc R U . . .
H50 H 0.2828 -0.1274 0.3644 0.165 Uiso 1 1 calc R U . . .
H51 H 0.2825 -0.0359 0.3735 0.165 Uiso 1 1 calc R U . . .
C49 C 0.34466(11) -0.1486(3) 0.3857(2) 0.0811(14) Uani 1 1 d . . . . .
H52 H 0.3652 -0.1488 0.3681 0.122 Uiso 1 1 calc R U . . .
H53 H 0.3327 -0.1947 0.3684 0.122 Uiso 1 1 calc R U . . .
H54 H 0.3481 -0.1481 0.4384 0.122 Uiso 1 1 calc R U . . .
C50 C 0.3457(2) -0.0097(3) 0.3868(2) 0.140(3) Uani 1 1 d . . . . .
H55 H 0.3534 -0.0175 0.4381 0.210 Uiso 1 1 calc R U . . .
H56 H 0.3326 0.0369 0.3806 0.210 Uiso 1 1 calc R U . . .
H57 H 0.3638 -0.0041 0.3606 0.210 Uiso 1 1 calc R U . . .
C51 C 0.35159(10) -0.1640(2) 0.11068(19) 0.0622(10) Uani 1 1 d . . . . .
C52 C 0.36928(13) -0.2281(3) 0.1508(2) 0.0908(17) Uani 1 1 d . . . . .
H114 H 0.3786 -0.2609 0.1170 0.136 Uiso 1 1 calc R U . . .
H115 H 0.3547 -0.2586 0.1752 0.136 Uiso 1 1 calc R U . . .
H116 H 0.3862 -0.2071 0.1866 0.136 Uiso 1 1 calc R U . . .
C53 C 0.3699(2) -0.1157(4) 0.0688(4) 0.163(4) Uani 1 1 d . . . . .
H117 H 0.3871 -0.0909 0.1011 0.244 Uiso 1 1 calc R U . . .
H118 H 0.3561 -0.0763 0.0435 0.244 Uiso 1 1 calc R U . . .
H119 H 0.3789 -0.1473 0.0336 0.244 Uiso 1 1 calc R U . . .
C54 C 0.32763(17) -0.2054(4) 0.0515(3) 0.152(4) Uani 1 1 d . . . . .
H120 H 0.3134 -0.1673 0.0254 0.228 Uiso 1 1 calc R U . . .
H121 H 0.3152 -0.2429 0.0744 0.228 Uiso 1 1 calc R U . . .
H122 H 0.3394 -0.2319 0.0176 0.228 Uiso 1 1 calc R U . . .
C55 C 0.22554(5) -0.01036(13) 0.17408(12) 0.0211(5) Uani 1 1 d . . . . .
C56 C 0.21187(5) 0.01666(14) 0.23251(12) 0.0238(5) Uani 1 1 d . . . . .
H10 H 0.2096 0.0704 0.2389 0.029 Uiso 1 1 calc R U . . .
C57 C 0.20154(6) -0.03436(15) 0.28163(13) 0.0279(5) Uani 1 1 d . . . . .
C58 C 0.20527(6) -0.11275(15) 0.26979(15) 0.0327(6) Uani 1 1 d . . . . .
H11 H 0.1988 -0.1481 0.3033 0.039 Uiso 1 1 calc R U . . .
C59 C 0.21803(6) -0.14161(14) 0.21099(14) 0.0290(5) Uani 1 1 d . . . . .
C60 C 0.22824(5) -0.08868(13) 0.16295(13) 0.0249(5) Uani 1 1 d . . . . .
H12 H 0.2371 -0.1066 0.1224 0.030 Uiso 1 1 calc R U . . .
C61 C 0.18809(6) -0.00581(16) 0.34855(14) 0.0333(6) Uani 1 1 d . . . . .
C62 C 0.18115(8) 0.08044(17) 0.34561(16) 0.0422(7) Uani 1 1 d . . . . .
H67 H 0.1665 0.0923 0.3016 0.063 Uiso 1 1 calc R U . . .
H68 H 0.2010 0.1089 0.3455 0.063 Uiso 1 1 calc R U . . .
H69 H 0.1715 0.0954 0.3878 0.063 Uiso 1 1 calc R U . . .
C63 C 0.15724(7) -0.0483(2) 0.35597(18) 0.0488(8) Uani 1 1 d . . . . .
H70 H 0.1491 -0.0302 0.3992 0.073 Uiso 1 1 calc R U . . .
H71 H 0.1614 -0.1036 0.3599 0.073 Uiso 1 1 calc R U . . .
H72 H 0.1415 -0.0381 0.3135 0.073 Uiso 1 1 calc R U . . .
C64 C 0.21277(8) -0.0216(2) 0.41541(16) 0.0497(8) Uani 1 1 d . . . . .
H73 H 0.2323 0.0066 0.4113 0.074 Uiso 1 1 calc R U . . .
H74 H 0.2173 -0.0768 0.4188 0.074 Uiso 1 1 calc R U . . .
H75 H 0.2044 -0.0047 0.4587 0.074 Uiso 1 1 calc R U . . .
C65 C 0.22219(7) -0.22836(15) 0.20076(17) 0.0394(7) Uani 1 1 d . . . . .
C66 C 0.19155(19) -0.2707(3) 0.2055(7) 0.092(3) Uani 0.676(9) 1 d . . P C 1
H76 H 0.1861 -0.2651 0.2542 0.139 Uiso 0.676(9) 1 calc R U P C 1
H77 H 0.1942 -0.3253 0.1951 0.139 Uiso 0.676(9) 1 calc R U P C 1
H78 H 0.1745 -0.2491 0.1704 0.139 Uiso 0.676(9) 1 calc R U P C 1
C67 C 0.24853(17) -0.2571(3) 0.2631(3) 0.0662(19) Uani 0.676(9) 1 d . . P C 1
H79 H 0.2420 -0.2457 0.3098 0.099 Uiso 0.676(9) 1 calc R U P C 1
H80 H 0.2686 -0.2309 0.2595 0.099 Uiso 0.676(9) 1 calc R U P C 1
H81 H 0.2514 -0.3127 0.2586 0.099 Uiso 0.676(9) 1 calc R U P C 1
C68 C 0.23431(16) -0.2495(3) 0.1303(3) 0.0553(17) Uani 0.676(9) 1 d . . P C 1
H82 H 0.2354 -0.3055 0.1261 0.083 Uiso 0.676(9) 1 calc R U P C 1
H83 H 0.2555 -0.2276 0.1304 0.083 Uiso 0.676(9) 1 calc R U P C 1
H84 H 0.2198 -0.2288 0.0894 0.083 Uiso 0.676(9) 1 calc R U P C 1
C69 C 0.38947(7) 0.43842(17) 0.43234(17) 0.0420(7) Uani 1 1 d . . . . .
H112 H 0.3912 0.4947 0.4430 0.050 Uiso 1 1 calc R U . . .
C70 C 0.0430(2) 0.2415(6) 0.4459(6) 0.036(2) Uani 0.257(2) 1 d . . P D 1
H113 H 0.0622 0.2218 0.4777 0.043 Uiso 0.257(2) 1 calc R U P D 1
C71 C 0.0000 0.3485(4) 0.2500 0.107(4) Uani 0.743(2) 2 d DS T P D 2
S1 S 0.31771(2) 0.39936(3) -0.08124(3) 0.01866(15) Uani 1 1 d . . . . .
S2 S 0.32662(2) 0.11658(3) 0.11125(3) 0.01883(15) Uani 1 1 d . . . . .
Cl1 Cl 0.37980(3) 0.39107(7) 0.50858(6) 0.0803(3) Uani 1 1 d . . . . .
Cl2 Cl 0.42622(2) 0.40626(5) 0.41161(5) 0.0546(2) Uani 1 1 d . . . . .
Cl3 Cl 0.35968(2) 0.42451(5) 0.35844(5) 0.0586(2) Uani 1 1 d . . . . .
Cl4 Cl 0.04360(9) 0.2038(2) 0.36217(19) 0.0631(11) Uani 0.257(2) 1 d . . P D 1
Cl5 Cl 0.04473(11) 0.3413(2) 0.4486(3) 0.0907(17) Uani 0.257(2) 1 d . . P D 1
Cl6 Cl 0.00962(7) 0.20938(17) 0.48270(15) 0.0443(8) Uani 0.257(2) 1 d . . P D 1
Cl7 Cl 0.02066(8) 0.3051(2) 0.33871(18) 0.0871(10) Uani 0.3716(10) 1 d D . P D
2
Cl8 Cl 0.03060(6) 0.40951(9) 0.22666(13) 0.1104(8) Uani 0.743(2) 1 d D . P D 2
C72 C 0.4491(3) 0.1114(8) -0.0306(6) 0.055(4) Uani 0.307(8) 1 d . . P B 3
H85 H 0.4514 0.1665 -0.0393 0.082 Uiso 0.307(8) 1 calc R U P B 3
H86 H 0.4275 0.0951 -0.0499 0.082 Uiso 0.307(8) 1 calc R U P B 3
H87 H 0.4644 0.0826 -0.0544 0.082 Uiso 0.307(8) 1 calc R U P B 3
C73 C 0.4865(3) 0.0930(11) 0.0817(9) 0.056(4) Uani 0.307(8) 1 d . . P B 3
H88 H 0.4996 0.0679 0.0495 0.085 Uiso 0.307(8) 1 calc R U P B 3
H89 H 0.4877 0.0634 0.1265 0.085 Uiso 0.307(8) 1 calc R U P B 3
H90 H 0.4944 0.1452 0.0926 0.085 Uiso 0.307(8) 1 calc R U P B 3
C74 C 0.4432(3) -0.0016(7) 0.0494(8) 0.059(4) Uani 0.307(8) 1 d . . P B 3
H91 H 0.4560 -0.0325 0.0208 0.089 Uiso 0.307(8) 1 calc R U P B 3
H92 H 0.4207 -0.0059 0.0290 0.089 Uiso 0.307(8) 1 calc R U P B 3
H93 H 0.4462 -0.0204 0.0992 0.089 Uiso 0.307(8) 1 calc R U P B 3
C75 C 0.4653(3) 0.3519(6) 0.1507(6) 0.060(4) Uani 0.320(9) 1 d . . P A 4
H94 H 0.4749 0.3143 0.1215 0.090 Uiso 0.320(9) 1 calc R U P A 4
H95 H 0.4464 0.3295 0.1666 0.090 Uiso 0.320(9) 1 calc R U P A 4
H96 H 0.4806 0.3659 0.1929 0.090 Uiso 0.320(9) 1 calc R U P A 4
C76 C 0.4824(3) 0.4668(10) 0.0827(6) 0.071(5) Uani 0.320(9) 1 d . U P A 4
H97 H 0.4947 0.4320 0.0565 0.107 Uiso 0.320(9) 1 calc R U P A 4
H98 H 0.4959 0.4868 0.1253 0.107 Uiso 0.320(9) 1 calc R U P A 4
H99 H 0.4743 0.5096 0.0512 0.107 Uiso 0.320(9) 1 calc R U P A 4
C77 C 0.4388(3) 0.4729(14) 0.1534(10) 0.089(7) Uani 0.320(9) 1 d . . P A 4
H100 H 0.4542 0.4939 0.1925 0.134 Uiso 0.320(9) 1 calc R U P A 4
H101 H 0.4233 0.4411 0.1737 0.134 Uiso 0.320(9) 1 calc R U P A 4
H102 H 0.4278 0.5152 0.1257 0.134 Uiso 0.320(9) 1 calc R U P A 4
C78 C 0.2038(4) -0.2466(5) 0.1232(6) 0.067(5) Uani 0.324(9) 1 d . . P C 5
H103 H 0.2119 -0.2136 0.0876 0.100 Uiso 0.324(9) 1 calc R U P C 5
H104 H 0.1811 -0.2370 0.1223 0.100 Uiso 0.324(9) 1 calc R U P C 5
H105 H 0.2071 -0.3007 0.1114 0.100 Uiso 0.324(9) 1 calc R U P C 5
C79 C 0.2556(3) -0.2455(7) 0.2023(12) 0.092(7) Uani 0.324(9) 1 d . . P C 5
H106 H 0.2643 -0.2132 0.1671 0.138 Uiso 0.324(9) 1 calc R U P C 5
H107 H 0.2582 -0.2997 0.1903 0.138 Uiso 0.324(9) 1 calc R U P C 5
H108 H 0.2671 -0.2351 0.2506 0.138 Uiso 0.324(9) 1 calc R U P C 5
C80 C 0.2053(4) -0.2762(7) 0.2513(6) 0.054(4) Uani 0.324(9) 1 d . . P C 5
H109 H 0.2054 -0.3303 0.2370 0.082 Uiso 0.324(9) 1 calc R U P C 5
H110 H 0.1833 -0.2584 0.2486 0.082 Uiso 0.324(9) 1 calc R U P C 5
H111 H 0.2162 -0.2705 0.3007 0.082 Uiso 0.324(9) 1 calc R U P C 5
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'
S S 0.1246 0.1234 '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'
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
C2 C1 C9 127.15(19) . .
C2 C1 S1 118.55(16) . .
C9 C1 S1 114.22(15) . .
C3 C2 C1 116.84(19) . .
C3 C2 C13 120.60(19) . .
C1 C2 C13 122.54(19) . .
C2 C3 C4 117.54(19) . .
C2 C3 C27 123.91(19) . .
C4 C3 C27 118.39(19) . .
C3 C4 C10 127.59(19) . .
C3 C4 S2 117.02(16) . .
C10 C4 S2 115.10(16) . .
C6 C5 C11 127.5(2) . .
C6 C5 S2 116.57(16) . .
C11 C5 S2 115.64(16) . .
C7 C6 C5 117.69(19) . .
C7 C6 C41 123.76(19) . .
C5 C6 C41 118.45(19) . .
C6 C7 C8 116.68(19) . .
C6 C7 C55 120.95(19) . .
C8 C7 C55 122.31(19) . .
C7 C8 C12 127.12(19) . .
C7 C8 S1 117.98(16) . 7
C12 C8 S1 114.76(16) . 7
C1 C9 C10 115.80(18) . .
C1 C9 C12 110.51(17) . 7
C10 C9 C12 133.69(18) . 7
C4 C10 C9 114.77(18) . .
C4 C10 C11 109.62(18) . .
C9 C10 C11 135.52(18) . .
C5 C11 C12 114.96(18) . .
C5 C11 C10 109.36(18) . .
C12 C11 C10 135.63(18) . .
C8 C12 C11 115.56(18) . .
C8 C12 C9 109.88(17) . 7
C11 C12 C9 134.54(18) . 7
C18 C13 C14 119.5(2) . .
C18 C13 C2 121.09(19) . .
C14 C13 C2 119.1(2) . .
C15 C14 C13 121.1(2) . .
C15 C14 H1 119.5 . .
C13 C14 H1 119.5 . .
C14 C15 C16 118.1(2) . .
C14 C15 C19 120.8(2) . .
C16 C15 C19 121.1(2) . .
C17 C16 C15 122.3(2) . .
C17 C16 H2 118.8 . .
C15 C16 H2 118.8 . .
C16 C17 C18 117.6(2) . .
C16 C17 C23 123.0(2) . .
C18 C17 C23 119.4(2) . .
C13 C18 C17 121.4(2) . .
C13 C18 H3 119.3 . .
C17 C18 H3 119.3 . .
C76 C19 C77 111.1(11) . .
C21 C19 C20 109.6(4) . .
C76 C19 C15 113.3(5) . .
C77 C19 C15 109.5(5) . .
C21 C19 C15 110.7(3) . .
C20 C19 C15 113.4(3) . .
C76 C19 C75 114.5(8) . .
C77 C19 C75 103.3(12) . .
C15 C19 C75 104.5(4) . .
C21 C19 C22 109.1(5) . .
C20 C19 C22 105.1(4) . .
C15 C19 C22 108.6(3) . .
C19 C20 H13 109.5 . .
C19 C20 H14 109.5 . .
H13 C20 H14 109.5 . .
C19 C20 H15 109.5 . .
H13 C20 H15 109.5 . .
H14 C20 H15 109.5 . .
C19 C21 H16 109.5 . .
C19 C21 H17 109.5 . .
H16 C21 H17 109.5 . .
C19 C21 H18 109.5 . .
H16 C21 H18 109.5 . .
H17 C21 H18 109.5 . .
C19 C22 H19 109.5 . .
C19 C22 H20 109.5 . .
H19 C22 H20 109.5 . .
C19 C22 H21 109.5 . .
H19 C22 H21 109.5 . .
H20 C22 H21 109.5 . .
C25 C23 C26 109.2(2) . .
C25 C23 C17 112.6(2) . .
C26 C23 C17 110.0(2) . .
C25 C23 C24 108.1(2) . .
C26 C23 C24 109.0(2) . .
C17 C23 C24 107.9(2) . .
C23 C24 H22 109.5 . .
C23 C24 H23 109.5 . .
H22 C24 H23 109.5 . .
C23 C24 H24 109.5 . .
H22 C24 H24 109.5 . .
H23 C24 H24 109.5 . .
C23 C25 H25 109.5 . .
C23 C25 H26 109.5 . .
H25 C25 H26 109.5 . .
C23 C25 H27 109.5 . .
H25 C25 H27 109.5 . .
H26 C25 H27 109.5 . .
C23 C26 H28 109.5 . .
C23 C26 H29 109.5 . .
H28 C26 H29 109.5 . .
C23 C26 H30 109.5 . .
H28 C26 H30 109.5 . .
H29 C26 H30 109.5 . .
C32 C27 C28 119.8(2) . .
C32 C27 C3 120.4(2) . .
C28 C27 C3 119.72(19) . .
C27 C28 C29 120.8(2) . .
C27 C28 H4 119.6 . .
C29 C28 H4 119.6 . .
C28 C29 C30 117.9(2) . .
C28 C29 C33 122.1(2) . .
C30 C29 C33 119.9(2) . .
C31 C30 C29 122.7(2) . .
C31 C30 H5 118.6 . .
C29 C30 H5 118.6 . .
C30 C31 C32 117.7(2) . .
C30 C31 C37 122.2(2) . .
C32 C31 C37 120.1(2) . .
C27 C32 C31 121.1(2) . .
C27 C32 H6 119.5 . .
C31 C32 H6 119.5 . .
C35 C33 C34 108.7(3) . .
C35 C33 C29 109.8(2) . .
C34 C33 C29 112.2(2) . .
C35 C33 C36 109.1(2) . .
C34 C33 C36 108.3(3) . .
C29 C33 C36 108.6(2) . .
C33 C34 H31 109.5 . .
C33 C34 H32 109.5 . .
H31 C34 H32 109.5 . .
C33 C34 H33 109.5 . .
H31 C34 H33 109.5 . .
H32 C34 H33 109.5 . .
C33 C35 H34 109.5 . .
C33 C35 H35 109.5 . .
H34 C35 H35 109.5 . .
C33 C35 H36 109.5 . .
H34 C35 H36 109.5 . .
H35 C35 H36 109.5 . .
C33 C36 H37 109.5 . .
C33 C36 H38 109.5 . .
H37 C36 H38 109.5 . .
C33 C36 H39 109.5 . .
H37 C36 H39 109.5 . .
H38 C36 H39 109.5 . .
C73 C37 C72 118.1(9) . .
C40 C37 C38 111.4(5) . .
C73 C37 C31 115.3(7) . .
C40 C37 C31 110.8(3) . .
C72 C37 C31 115.0(4) . .
C38 C37 C31 112.6(3) . .
C40 C37 C39 110.8(5) . .
C38 C37 C39 105.1(4) . .
C31 C37 C39 105.8(3) . .
C73 C37 C74 102.3(9) . .
C72 C37 C74 100.1(8) . .
C31 C37 C74 102.1(4) . .
C37 C38 H40 109.5 . .
C37 C38 H41 109.5 . .
H40 C38 H41 109.5 . .
C37 C38 H42 109.5 . .
H40 C38 H42 109.5 . .
H41 C38 H42 109.5 . .
C37 C39 H43 109.5 . .
C37 C39 H44 109.5 . .
H43 C39 H44 109.5 . .
C37 C39 H45 109.5 . .
H43 C39 H45 109.5 . .
H44 C39 H45 109.5 . .
C37 C40 H46 109.5 . .
C37 C40 H47 109.5 . .
H46 C40 H47 109.5 . .
C37 C40 H48 109.5 . .
H46 C40 H48 109.5 . .
H47 C40 H48 109.5 . .
C42 C41 C46 120.0(2) . .
C42 C41 C6 120.6(2) . .
C46 C41 C6 119.3(2) . .
C41 C42 C43 120.4(2) . .
C41 C42 H7 119.8 . .
C43 C42 H7 119.8 . .
C44 C43 C42 118.1(2) . .
C44 C43 C47 122.3(2) . .
C42 C43 C47 119.6(2) . .
C45 C44 C43 123.0(2) . .
C45 C44 H8 118.5 . .
C43 C44 H8 118.5 . .
C44 C45 C46 117.5(2) . .
C44 C45 C51 123.5(2) . .
C46 C45 C51 119.0(2) . .
C41 C46 C45 121.1(2) . .
C41 C46 H9 119.5 . .
C45 C46 H9 119.5 . .
C50 C47 C48 113.1(5) . .
C50 C47 C49 106.5(4) . .
C48 C47 C49 106.0(3) . .
C50 C47 C43 107.9(3) . .
C48 C47 C43 110.6(3) . .
C49 C47 C43 112.8(3) . .
C47 C48 H49 109.5 . .
C47 C48 H50 109.5 . .
H49 C48 H50 109.5 . .
C47 C48 H51 109.5 . .
H49 C48 H51 109.5 . .
H50 C48 H51 109.5 . .
C47 C49 H52 109.5 . .
C47 C49 H53 109.5 . .
H52 C49 H53 109.5 . .
C47 C49 H54 109.5 . .
H52 C49 H54 109.5 . .
H53 C49 H54 109.5 . .
C47 C50 H55 109.5 . .
C47 C50 H56 109.5 . .
H55 C50 H56 109.5 . .
C47 C50 H57 109.5 . .
H55 C50 H57 109.5 . .
H56 C50 H57 109.5 . .
C53 C51 C52 115.7(4) . .
C53 C51 C45 110.3(3) . .
C52 C51 C45 113.1(3) . .
C53 C51 C54 103.2(5) . .
C52 C51 C54 104.1(4) . .
C45 C51 C54 109.7(3) . .
C51 C52 H114 109.5 . .
C51 C52 H115 109.5 . .
H114 C52 H115 109.5 . .
C51 C52 H116 109.5 . .
H114 C52 H116 109.5 . .
H115 C52 H116 109.5 . .
C51 C53 H117 109.5 . .
C51 C53 H118 109.5 . .
H117 C53 H118 109.5 . .
C51 C53 H119 109.5 . .
H117 C53 H119 109.5 . .
H118 C53 H119 109.5 . .
C51 C54 H120 109.5 . .
C51 C54 H121 109.5 . .
H120 C54 H121 109.5 . .
C51 C54 H122 109.5 . .
H120 C54 H122 109.5 . .
H121 C54 H122 109.5 . .
C60 C55 C56 120.2(2) . .
C60 C55 C7 121.2(2) . .
C56 C55 C7 118.2(2) . .
C57 C56 C55 120.8(2) . .
C57 C56 H10 119.6 . .
C55 C56 H10 119.6 . .
C58 C57 C56 117.5(2) . .
C58 C57 C61 120.7(2) . .
C56 C57 C61 121.7(2) . .
C59 C58 C57 123.0(2) . .
C59 C58 H11 118.5 . .
C57 C58 H11 118.5 . .
C58 C59 C60 117.8(2) . .
C58 C59 C65 121.3(2) . .
C60 C59 C65 120.9(2) . .
C55 C60 C59 120.6(2) . .
C55 C60 H12 119.7 . .
C59 C60 H12 119.7 . .
C62 C61 C63 108.2(2) . .
C62 C61 C57 112.4(2) . .
C63 C61 C57 110.3(2) . .
C62 C61 C64 108.1(3) . .
C63 C61 C64 109.4(2) . .
C57 C61 C64 108.4(2) . .
C61 C62 H67 109.5 . .
C61 C62 H68 109.5 . .
H67 C62 H68 109.5 . .
C61 C62 H69 109.5 . .
H67 C62 H69 109.5 . .
H68 C62 H69 109.5 . .
C61 C63 H70 109.5 . .
C61 C63 H71 109.5 . .
H70 C63 H71 109.5 . .
C61 C63 H72 109.5 . .
H70 C63 H72 109.5 . .
H71 C63 H72 109.5 . .
C61 C64 H73 109.5 . .
C61 C64 H74 109.5 . .
H73 C64 H74 109.5 . .
C61 C64 H75 109.5 . .
H73 C64 H75 109.5 . .
H74 C64 H75 109.5 . .
C79 C65 C80 115.4(9) . .
C66 C65 C68 109.8(5) . .
C79 C65 C59 109.3(5) . .
C66 C65 C59 110.8(3) . .
C80 C65 C59 112.7(5) . .
C68 C65 C59 113.8(3) . .
C66 C65 C67 109.1(5) . .
C68 C65 C67 105.6(4) . .
C59 C65 C67 107.6(3) . .
C79 C65 C78 109.2(10) . .
C80 C65 C78 104.4(7) . .
C59 C65 C78 105.2(4) . .
C65 C66 H76 109.5 . .
C65 C66 H77 109.5 . .
H76 C66 H77 109.5 . .
C65 C66 H78 109.5 . .
H76 C66 H78 109.5 . .
H77 C66 H78 109.5 . .
C65 C67 H79 109.5 . .
C65 C67 H80 109.5 . .
H79 C67 H80 109.5 . .
C65 C67 H81 109.5 . .
H79 C67 H81 109.5 . .
H80 C67 H81 109.5 . .
C65 C68 H82 109.5 . .
C65 C68 H83 109.5 . .
H82 C68 H83 109.5 . .
C65 C68 H84 109.5 . .
H82 C68 H84 109.5 . .
H83 C68 H84 109.5 . .
Cl1 C69 Cl3 110.55(16) . .
Cl1 C69 Cl2 110.81(17) . .
Cl3 C69 Cl2 110.21(17) . .
Cl1 C69 H112 108.4 . .
Cl3 C69 H112 108.4 . .
Cl2 C69 H112 108.4 . .
Cl4 C70 Cl5 113.8(7) . .
Cl4 C70 Cl6 111.2(6) . .
Cl5 C70 Cl6 109.8(6) . .
Cl4 C70 H113 107.2 . .
Cl5 C70 H113 107.2 . .
Cl6 C70 H113 107.2 . .
Cl8 C71 Cl8 107.0(4) . 2
Cl8 C71 Cl7 100.86(14) . .
Cl8 C71 Cl7 106.20(13) 2 .
Cl8 C71 Cl7 106.20(13) . 2
Cl8 C71 Cl7 100.86(14) 2 2
Cl7 C71 Cl7 133.7(4) . 2
C1 S1 C8 90.58(10) . 7
C4 S2 C5 90.00(10) . .
C37 C72 H85 109.5 . .
C37 C72 H86 109.5 . .
H85 C72 H86 109.5 . .
C37 C72 H87 109.5 . .
H85 C72 H87 109.5 . .
H86 C72 H87 109.5 . .
C37 C73 H88 109.5 . .
C37 C73 H89 109.5 . .
H88 C73 H89 109.5 . .
C37 C73 H90 109.5 . .
H88 C73 H90 109.5 . .
H89 C73 H90 109.5 . .
C37 C74 H91 109.5 . .
C37 C74 H92 109.5 . .
H91 C74 H92 109.5 . .
C37 C74 H93 109.5 . .
H91 C74 H93 109.5 . .
H92 C74 H93 109.5 . .
C19 C75 H94 109.5 . .
C19 C75 H95 109.5 . .
H94 C75 H95 109.5 . .
C19 C75 H96 109.5 . .
H94 C75 H96 109.5 . .
H95 C75 H96 109.5 . .
C19 C76 H97 109.5 . .
C19 C76 H98 109.5 . .
H97 C76 H98 109.5 . .
C19 C76 H99 109.5 . .
H97 C76 H99 109.5 . .
H98 C76 H99 109.5 . .
C19 C77 H100 109.5 . .
C19 C77 H101 109.5 . .
H100 C77 H101 109.5 . .
C19 C77 H102 109.5 . .
H100 C77 H102 109.5 . .
H101 C77 H102 109.5 . .
C65 C78 H103 109.5 . .
C65 C78 H104 109.5 . .
H103 C78 H104 109.5 . .
C65 C78 H105 109.5 . .
H103 C78 H105 109.5 . .
H104 C78 H105 109.5 . .
C65 C79 H106 109.5 . .
C65 C79 H107 109.5 . .
H106 C79 H107 109.5 . .
C65 C79 H108 109.5 . .
H106 C79 H108 109.5 . .
H107 C79 H108 109.5 . .
C65 C80 H109 109.5 . .
C65 C80 H110 109.5 . .
H109 C80 H110 109.5 . .
C65 C80 H111 109.5 . .
H109 C80 H111 109.5 . .
H110 C80 H111 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.409(3) .
C1 C9 1.429(3) .
C1 S1 1.724(2) .
C2 C3 1.367(3) .
C2 C13 1.501(3) .
C3 C4 1.408(3) .
C3 C27 1.499(3) .
C4 C10 1.424(3) .
C4 S2 1.720(2) .
C5 C6 1.400(3) .
C5 C11 1.415(3) .
C5 S2 1.722(2) .
C6 C7 1.374(3) .
C6 C41 1.490(3) .
C7 C8 1.406(3) .
C7 C55 1.495(3) .
C8 C12 1.423(3) .
C8 S1 1.727(2) 7
C9 C10 1.436(3) .
C9 C12 1.468(3) 7
C10 C11 1.484(3) .
C11 C12 1.446(3) .
C12 C9 1.468(3) 7
C13 C18 1.383(3) .
C13 C14 1.399(3) .
C14 C15 1.389(3) .
C14 H1 0.9500 .
C15 C16 1.404(4) .
C15 C19 1.540(3) .
C16 C17 1.395(3) .
C16 H2 0.9500 .
C17 C18 1.406(3) .
C17 C23 1.542(3) .
C18 H3 0.9500 .
C19 C76 1.461(10) .
C19 C77 1.496(13) .
C19 C21 1.508(6) .
C19 C20 1.519(6) .
C19 C75 1.554(10) .
C19 C22 1.567(6) .
C20 H13 0.9800 .
C20 H14 0.9800 .
C20 H15 0.9800 .
C21 H16 0.9800 .
C21 H17 0.9800 .
C21 H18 0.9800 .
C22 H19 0.9800 .
C22 H20 0.9800 .
C22 H21 0.9800 .
C23 C25 1.526(4) .
C23 C26 1.530(4) .
C23 C24 1.544(4) .
C24 H22 0.9800 .
C24 H23 0.9800 .
C24 H24 0.9800 .
C25 H25 0.9800 .
C25 H26 0.9800 .
C25 H27 0.9800 .
C26 H28 0.9800 .
C26 H29 0.9800 .
C26 H30 0.9800 .
C27 C32 1.391(3) .
C27 C28 1.392(3) .
C28 C29 1.392(3) .
C28 H4 0.9500 .
C29 C30 1.400(4) .
C29 C33 1.537(4) .
C30 C31 1.389(4) .
C30 H5 0.9500 .
C31 C32 1.396(3) .
C31 C37 1.541(3) .
C32 H6 0.9500 .
C33 C35 1.522(4) .
C33 C34 1.533(4) .
C33 C36 1.550(4) .
C34 H31 0.9800 .
C34 H32 0.9800 .
C34 H33 0.9800 .
C35 H34 0.9800 .
C35 H35 0.9800 .
C35 H36 0.9800 .
C36 H37 0.9800 .
C36 H38 0.9800 .
C36 H39 0.9800 .
C37 C73 1.392(15) .
C37 C40 1.461(6) .
C37 C72 1.486(11) .
C37 C38 1.517(7) .
C37 C39 1.597(6) .
C37 C74 1.780(12) .
C38 H40 0.9800 .
C38 H41 0.9800 .
C38 H42 0.9800 .
C39 H43 0.9800 .
C39 H44 0.9800 .
C39 H45 0.9800 .
C40 H46 0.9800 .
C40 H47 0.9800 .
C40 H48 0.9800 .
C41 C42 1.389(3) .
C41 C46 1.389(3) .
C42 C43 1.396(3) .
C42 H7 0.9500 .
C43 C44 1.391(4) .
C43 C47 1.530(4) .
C44 C45 1.386(4) .
C44 H8 0.9500 .
C45 C46 1.396(3) .
C45 C51 1.547(4) .
C46 H9 0.9500 .
C47 C50 1.504(6) .
C47 C48 1.513(5) .
C47 C49 1.513(5) .
C48 H49 0.9800 .
C48 H50 0.9800 .
C48 H51 0.9800 .
C49 H52 0.9800 .
C49 H53 0.9800 .
C49 H54 0.9800 .
C50 H55 0.9800 .
C50 H56 0.9800 .
C50 H57 0.9800 .
C51 C53 1.455(7) .
C51 C52 1.487(5) .
C51 C54 1.569(7) .
C52 H114 0.9800 .
C52 H115 0.9800 .
C52 H116 0.9800 .
C53 H117 0.9800 .
C53 H118 0.9800 .
C53 H119 0.9800 .
C54 H120 0.9800 .
C54 H121 0.9800 .
C54 H122 0.9800 .
C55 C60 1.386(3) .
C55 C56 1.397(3) .
C56 C57 1.397(3) .
C56 H10 0.9500 .
C57 C58 1.395(4) .
C57 C61 1.538(4) .
C58 C59 1.394(4) .
C58 H11 0.9500 .
C59 C60 1.402(3) .
C59 C65 1.535(4) .
C60 H12 0.9500 .
C61 C62 1.529(4) .
C61 C63 1.532(4) .
C61 C64 1.539(4) .
C62 H67 0.9800 .
C62 H68 0.9800 .
C62 H69 0.9800 .
C63 H70 0.9800 .
C63 H71 0.9800 .
C63 H72 0.9800 .
C64 H73 0.9800 .
C64 H74 0.9800 .
C64 H75 0.9800 .
C65 C79 1.453(13) .
C65 C66 1.513(7) .
C65 C80 1.520(11) .
C65 C68 1.533(6) .
C65 C67 1.578(6) .
C65 C78 1.581(12) .
C66 H76 0.9800 .
C66 H77 0.9800 .
C66 H78 0.9800 .
C67 H79 0.9800 .
C67 H80 0.9800 .
C67 H81 0.9800 .
C68 H82 0.9800 .
C68 H83 0.9800 .
C68 H84 0.9800 .
C69 Cl1 1.752(3) .
C69 Cl3 1.754(3) .
C69 Cl2 1.760(3) .
C69 H112 1.0000 .
C70 Cl4 1.706(12) .
C70 Cl5 1.738(11) .
C70 Cl6 1.761(10) .
C70 H113 1.0000 .
C71 Cl8 1.785(4) .
C71 Cl8 1.786(4) 2
C71 Cl7 1.920(4) .
C71 Cl7 1.920(4) 2
S1 C8 1.727(2) 7
C72 H85 0.9800 .
C72 H86 0.9800 .
C72 H87 0.9800 .
C73 H88 0.9800 .
C73 H89 0.9800 .
C73 H90 0.9800 .
C74 H91 0.9800 .
C74 H92 0.9800 .
C74 H93 0.9800 .
C75 H94 0.9800 .
C75 H95 0.9800 .
C75 H96 0.9800 .
C76 H97 0.9800 .
C76 H98 0.9800 .
C76 H99 0.9800 .
C77 H100 0.9800 .
C77 H101 0.9800 .
C77 H102 0.9800 .
C78 H103 0.9800 .
C78 H104 0.9800 .
C78 H105 0.9800 .
C79 H106 0.9800 .
C79 H107 0.9800 .
C79 H108 0.9800 .
C80 H109 0.9800 .
C80 H110 0.9800 .
C80 H111 0.9800 .
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
C9 C1 C2 C3 2.3(3) . . . .
S1 C1 C2 C3 178.93(16) . . . .
C9 C1 C2 C13 -179.1(2) . . . .
S1 C1 C2 C13 -2.5(3) . . . .
C1 C2 C3 C4 2.8(3) . . . .
C13 C2 C3 C4 -175.84(19) . . . .
C1 C2 C3 C27 178.24(19) . . . .
C13 C2 C3 C27 -0.4(3) . . . .
C2 C3 C4 C10 -5.2(3) . . . .
C27 C3 C4 C10 179.14(19) . . . .
C2 C3 C4 S2 168.27(16) . . . .
C27 C3 C4 S2 -7.4(3) . . . .
C11 C5 C6 C7 -5.2(3) . . . .
S2 C5 C6 C7 168.19(16) . . . .
C11 C5 C6 C41 178.4(2) . . . .
S2 C5 C6 C41 -8.3(3) . . . .
C5 C6 C7 C8 6.6(3) . . . .
C41 C6 C7 C8 -177.1(2) . . . .
C5 C6 C7 C55 -170.6(2) . . . .
C41 C6 C7 C55 5.6(3) . . . .
C6 C7 C8 C12 -2.3(3) . . . .
C55 C7 C8 C12 175.0(2) . . . .
C6 C7 C8 S1 173.25(16) . . . 7
C55 C7 C8 S1 -9.5(3) . . . 7
C2 C1 C9 C10 -5.4(3) . . . .
S1 C1 C9 C10 177.92(15) . . . .
C2 C1 C9 C12 174.6(2) . . . 7
S1 C1 C9 C12 -2.1(2) . . . 7
C3 C4 C10 C9 2.0(3) . . . .
S2 C4 C10 C9 -171.52(15) . . . .
C3 C4 C10 C11 179.2(2) . . . .
S2 C4 C10 C11 5.7(2) . . . .
C1 C9 C10 C4 3.0(3) . . . .
C12 C9 C10 C4 -177.0(2) 7 . . .
C1 C9 C10 C11 -173.2(2) . . . .
C12 C9 C10 C11 6.8(4) 7 . . .
C6 C5 C11 C12 -1.4(3) . . . .
S2 C5 C11 C12 -174.75(15) . . . .
C6 C5 C11 C10 176.5(2) . . . .
S2 C5 C11 C10 3.1(2) . . . .
C4 C10 C11 C5 -5.3(2) . . . .
C9 C10 C11 C5 171.0(2) . . . .
C4 C10 C11 C12 171.9(2) . . . .
C9 C10 C11 C12 -11.8(4) . . . .
C7 C8 C12 C11 -4.2(3) . . . .
S1 C8 C12 C11 -179.79(15) 7 . . .
C7 C8 C12 C9 174.9(2) . . . 7
S1 C8 C12 C9 -0.7(2) 7 . . 7
C5 C11 C12 C8 5.6(3) . . . .
C10 C11 C12 C8 -171.5(2) . . . .
C5 C11 C12 C9 -173.2(2) . . . 7
C10 C11 C12 C9 9.6(4) . . . 7
C3 C2 C13 C18 116.8(2) . . . .
C1 C2 C13 C18 -61.8(3) . . . .
C3 C2 C13 C14 -56.5(3) . . . .
C1 C2 C13 C14 125.0(2) . . . .
C18 C13 C14 C15 -1.2(3) . . . .
C2 C13 C14 C15 172.2(2) . . . .
C13 C14 C15 C16 1.1(3) . . . .
C13 C14 C15 C19 -176.8(2) . . . .
C14 C15 C16 C17 -0.7(4) . . . .
C19 C15 C16 C17 177.2(2) . . . .
C15 C16 C17 C18 0.4(4) . . . .
C15 C16 C17 C23 -176.8(2) . . . .
C14 C13 C18 C17 0.9(3) . . . .
C2 C13 C18 C17 -172.4(2) . . . .
C16 C17 C18 C13 -0.5(3) . . . .
C23 C17 C18 C13 176.8(2) . . . .
C14 C15 C19 C76 -167.5(9) . . . .
C16 C15 C19 C76 14.7(9) . . . .
C14 C15 C19 C77 -42.9(12) . . . .
C16 C15 C19 C77 139.3(12) . . . .
C14 C15 C19 C21 123.7(4) . . . .
C16 C15 C19 C21 -54.1(5) . . . .
C14 C15 C19 C20 0.0(5) . . . .
C16 C15 C19 C20 -177.8(4) . . . .
C14 C15 C19 C75 67.2(6) . . . .
C16 C15 C19 C75 -110.6(6) . . . .
C14 C15 C19 C22 -116.5(4) . . . .
C16 C15 C19 C22 65.7(4) . . . .
C16 C17 C23 C25 -6.8(4) . . . .
C18 C17 C23 C25 176.1(2) . . . .
C16 C17 C23 C26 -128.8(3) . . . .
C18 C17 C23 C26 54.1(3) . . . .
C16 C17 C23 C24 112.4(3) . . . .
C18 C17 C23 C24 -64.7(3) . . . .
C2 C3 C27 C32 -64.1(3) . . . .
C4 C3 C27 C32 111.3(2) . . . .
C2 C3 C27 C28 119.3(2) . . . .
C4 C3 C27 C28 -65.3(3) . . . .
C32 C27 C28 C29 -0.5(3) . . . .
C3 C27 C28 C29 176.1(2) . . . .
C27 C28 C29 C30 0.0(4) . . . .
C27 C28 C29 C33 -179.9(2) . . . .
C28 C29 C30 C31 0.0(4) . . . .
C33 C29 C30 C31 179.8(3) . . . .
C29 C30 C31 C32 0.7(4) . . . .
C29 C30 C31 C37 -179.4(3) . . . .
C28 C27 C32 C31 1.2(3) . . . .
C3 C27 C32 C31 -175.4(2) . . . .
C30 C31 C32 C27 -1.2(4) . . . .
C37 C31 C32 C27 178.8(2) . . . .
C28 C29 C33 C35 127.1(3) . . . .
C30 C29 C33 C35 -52.8(3) . . . .
C28 C29 C33 C34 6.0(4) . . . .
C30 C29 C33 C34 -173.8(3) . . . .
C28 C29 C33 C36 -113.7(3) . . . .
C30 C29 C33 C36 66.5(3) . . . .
C30 C31 C37 C73 -27.2(10) . . . .
C32 C31 C37 C73 152.8(10) . . . .
C30 C31 C37 C40 133.0(5) . . . .
C32 C31 C37 C40 -47.1(5) . . . .
C30 C31 C37 C72 -169.9(7) . . . .
C32 C31 C37 C72 10.1(8) . . . .
C30 C31 C37 C38 7.4(5) . . . .
C32 C31 C37 C38 -172.6(4) . . . .
C30 C31 C37 C39 -106.8(4) . . . .
C32 C31 C37 C39 73.1(4) . . . .
C30 C31 C37 C74 82.8(6) . . . .
C32 C31 C37 C74 -97.2(6) . . . .
C7 C6 C41 C42 -66.0(3) . . . .
C5 C6 C41 C42 110.2(2) . . . .
C7 C6 C41 C46 116.4(3) . . . .
C5 C6 C41 C46 -67.4(3) . . . .
C46 C41 C42 C43 0.1(3) . . . .
C6 C41 C42 C43 -177.6(2) . . . .
C41 C42 C43 C44 0.1(4) . . . .
C41 C42 C43 C47 179.1(2) . . . .
C42 C43 C44 C45 0.2(4) . . . .
C47 C43 C44 C45 -178.8(3) . . . .
C43 C44 C45 C46 -0.7(4) . . . .
C43 C44 C45 C51 178.9(3) . . . .
C42 C41 C46 C45 -0.5(4) . . . .
C6 C41 C46 C45 177.1(2) . . . .
C44 C45 C46 C41 0.8(4) . . . .
C51 C45 C46 C41 -178.8(3) . . . .
C44 C43 C47 C50 104.6(5) . . . .
C42 C43 C47 C50 -74.4(5) . . . .
C44 C43 C47 C48 -131.2(4) . . . .
C42 C43 C47 C48 49.8(4) . . . .
C44 C43 C47 C49 -12.7(4) . . . .
C42 C43 C47 C49 168.3(3) . . . .
C44 C45 C51 C53 -120.2(5) . . . .
C46 C45 C51 C53 59.3(6) . . . .
C44 C45 C51 C52 11.1(6) . . . .
C46 C45 C51 C52 -169.3(4) . . . .
C44 C45 C51 C54 126.8(4) . . . .
C46 C45 C51 C54 -53.6(5) . . . .
C6 C7 C55 C60 -59.5(3) . . . .
C8 C7 C55 C60 123.4(2) . . . .
C6 C7 C55 C56 112.8(2) . . . .
C8 C7 C55 C56 -64.3(3) . . . .
C60 C55 C56 C57 1.8(3) . . . .
C7 C55 C56 C57 -170.6(2) . . . .
C55 C56 C57 C58 -0.3(3) . . . .
C55 C56 C57 C61 176.6(2) . . . .
C56 C57 C58 C59 -1.4(4) . . . .
C61 C57 C58 C59 -178.4(2) . . . .
C57 C58 C59 C60 1.6(4) . . . .
C57 C58 C59 C65 179.0(2) . . . .
C56 C55 C60 C59 -1.6(3) . . . .
C7 C55 C60 C59 170.6(2) . . . .
C58 C59 C60 C55 -0.1(4) . . . .
C65 C59 C60 C55 -177.5(2) . . . .
C58 C57 C61 C62 -171.1(2) . . . .
C56 C57 C61 C62 12.0(3) . . . .
C58 C57 C61 C63 -50.3(3) . . . .
C56 C57 C61 C63 132.8(3) . . . .
C58 C57 C61 C64 69.4(3) . . . .
C56 C57 C61 C64 -107.4(3) . . . .
C58 C59 C65 C79 -118.4(10) . . . .
C60 C59 C65 C79 58.9(10) . . . .
C58 C59 C65 C66 51.6(7) . . . .
C60 C59 C65 C66 -131.1(6) . . . .
C58 C59 C65 C80 11.4(8) . . . .
C60 C59 C65 C80 -171.3(7) . . . .
C58 C59 C65 C68 175.8(3) . . . .
C60 C59 C65 C68 -6.9(4) . . . .
C58 C59 C65 C67 -67.6(4) . . . .
C60 C59 C65 C67 109.7(4) . . . .
C58 C59 C65 C78 124.6(7) . . . .
C60 C59 C65 C78 -58.2(7) . . . .
C2 C1 S1 C8 -174.89(18) . . . 7
C9 C1 S1 C8 2.13(17) . . . 7
C3 C4 S2 C5 -177.63(17) . . . .
C10 C4 S2 C5 -3.39(17) . . . .
C6 C5 S2 C4 -174.14(18) . . . .
C11 C5 S2 C4 0.01(17) . . . .
