#------------------------------------------------------------------------------
#$Date: 2026-05-11 23:57:09 +0200 (Mon 11 de May de 2026) $
#$Revision: 305921 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/58/7135805.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_7135805
loop_
_publ_author_name
'Clayton, Tara'
'Spaulding, Veronica R.'
'Davenport, Audrey'
'Zakharov, Lev'
'Brozek, Carl K.'
'Jasti, Ramesh'
_publ_section_title
;
 Redox-Active Multi-Thianthrene Cycloparaphenylenes: Synthesis and
 Supramolecular Properties
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D6CC01951J
_journal_year                    2026
_chemical_formula_sum            'C110 H62 Cl6 S12'
_chemical_formula_weight         1981.01
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2026-03-19 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.6392(4)
_cell_length_b                   19.6392(4)
_cell_length_c                   53.6698(19)
_cell_measurement_reflns_used    8589
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      42.94
_cell_measurement_theta_min      2.73
_cell_volume                     17927.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1647
_diffrn_reflns_av_unetI/netI     0.1199
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            87596
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        50.067
_diffrn_reflns_theta_max         50.067
_diffrn_reflns_theta_min         2.598
_diffrn_source                   'incoatec I\mS'
_exptl_absorpt_coefficient_mu    3.582
_exptl_absorpt_correction_T_max  0.7498
_exptl_absorpt_correction_T_min  0.4591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             6096
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         12202
_refine_ls_number_restraints     1117
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1186P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.2059
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                8559
_reflns_number_total             12202
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6cc01951j2.cif
_cod_data_source_block           cu_jastirr212_0m_a_sq
_cod_original_cell_volume        17927.0(10)
_cod_database_code               7135805
_shelx_shelxl_version_number     2014/7
_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   0.616
_shelx_estimated_absorpt_t_max   0.763
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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
S1 S 1.2400(2) 0.2750(2) 0.40210(8) 0.0856(12) Uani 1 1 d . U . . .
S2 S 1.1384(2) 0.0876(2) 0.40828(8) 0.0821(12) Uani 1 1 d . U . . .
S3 S 1.3317(2) 0.3042(2) 0.49800(9) 0.0907(13) Uani 1 1 d . U . . .
S4 S 1.2414(2) 0.1199(2) 0.50425(9) 0.0924(13) Uani 1 1 d . U . . .
S5 S 0.4110(2) -0.2559(3) 0.50961(9) 0.0886(12) Uani 1 1 d . U . . .
S6 S 0.3300(2) -0.1520(2) 0.50398(8) 0.0840(12) Uani 1 1 d . U . . .
S7 S 0.5209(6) -0.1804(5) 0.41555(13) 0.182(3) Uani 1 1 d . U . . .
S8 S 0.4429(4) -0.0771(5) 0.41061(13) 0.156(2) Uani 1 1 d . U . . .
S9 S 0.7840(2) 0.6672(2) 0.38274(8) 0.0723(10) Uani 1 1 d . U . . .
S10 S 0.9715(2) 0.7586(2) 0.38481(8) 0.0752(11) Uani 1 1 d . U . . .
S11 S 0.9611(3) 0.6235(3) 0.47403(9) 0.1026(14) Uani 1 1 d . U . . .
S12 S 0.7779(2) 0.5462(3) 0.47468(10) 0.1036(14) Uani 1 1 d . U . . .
C1 C 1.2787(7) 0.2773(8) 0.4505(3) 0.068(3) Uani 1 1 d . U . . .
C2 C 1.2765(7) 0.2407(8) 0.4730(3) 0.065(3) Uani 1 1 d . U . . .
C3 C 1.2352(8) 0.1600(8) 0.4762(3) 0.071(3) Uani 1 1 d . U . . .
C4 C 1.1925(7) 0.1123(7) 0.4560(3) 0.061(3) Uani 1 1 d . U . . .
C5 C 1.1996(7) 0.1438(8) 0.4338(3) 0.064(3) Uani 1 1 d . U . . .
C6 C 1.2432(7) 0.2310(7) 0.4297(3) 0.066(3) Uani 1 1 d . U . . .
C7 C 1.1265(8) 0.0294(8) 0.4612(3) 0.070(4) Uani 1 1 d . U . . .
C8 C 1.1072(7) -0.0361(7) 0.4462(3) 0.063(3) Uani 1 1 d . U . . .
H8A H 1.1445 -0.0341 0.4345 0.076 Uiso 1 1 calc R U . . .
C9 C 1.0357(7) -0.1027(7) 0.4480(3) 0.066(4) Uani 1 1 d . U . . .
H9A H 1.0240 -0.1455 0.4372 0.079 Uiso 1 1 calc R U . . .
C10 C 0.9798(7) -0.1103(7) 0.4651(3) 0.064(3) Uani 1 1 d . U . . .
C11 C 0.9974(8) -0.0468(8) 0.4805(3) 0.073(4) Uani 1 1 d . U . . .
H11A H 0.9606 -0.0498 0.4926 0.088 Uiso 1 1 calc R U . . .
C12 C 1.0689(8) 0.0205(8) 0.4779(3) 0.074(4) Uani 1 1 d . U . . .
H12A H 1.0797 0.0639 0.4883 0.088 Uiso 1 1 calc R U . . .
C13 C 0.8932(8) -0.1750(7) 0.4642(3) 0.057(3) Uani 1 1 d . U . . .
C14 C 0.8553(8) -0.2063(7) 0.4861(3) 0.064(3) Uani 1 1 d . U . . .
H14A H 0.8847 -0.2009 0.5007 0.076 Uiso 1 1 calc R U . . .
C15 C 0.7748(8) -0.2456(7) 0.4869(3) 0.066(4) Uani 1 1 d . U . . .
H15A H 0.7483 -0.2709 0.5019 0.080 Uiso 1 1 calc R U . . .
C16 C 0.7320(8) -0.2484(7) 0.4660(3) 0.059(3) Uani 1 1 d . U . . .
C17 C 0.7702(8) -0.2269(7) 0.4432(3) 0.064(3) Uani 1 1 d . U . . .
H17A H 0.7414 -0.2386 0.4281 0.076 Uiso 1 1 calc R U . . .
C18 C 0.8545(7) -0.1862(6) 0.4432(3) 0.056(3) Uani 1 1 d . U . . .
H18A H 0.8825 -0.1674 0.4280 0.067 Uiso 1 1 calc R U . . .
C19 C 0.6501(7) -0.2606(7) 0.4683(3) 0.058(3) Uani 1 1 d . U . . .
C20 C 0.5889(7) -0.3031(7) 0.4516(3) 0.069(4) Uani 1 1 d . U . . .
H20A H 0.5923 -0.3397 0.4409 0.083 Uiso 1 1 calc R U . . .
C21 C 0.5285(8) -0.2950(8) 0.4501(3) 0.073(4) Uani 1 1 d . U . . .
H21A H 0.4888 -0.3253 0.4382 0.087 Uiso 1 1 calc R U . . .
C22 C 0.5191(8) -0.2402(7) 0.4661(3) 0.063(3) Uani 1 1 d . U . . .
C23 C 0.5722(8) -0.2102(8) 0.4844(3) 0.068(4) Uani 1 1 d . U . . .
H23A H 0.5650 -0.1807 0.4971 0.082 Uiso 1 1 calc R U . . .
C24 C 0.6366(8) -0.2195(7) 0.4858(3) 0.069(4) Uani 1 1 d . U . . .
H24A H 0.6724 -0.1967 0.4992 0.083 Uiso 1 1 calc R U . . .
C25 C 0.4620(7) -0.2143(7) 0.4623(3) 0.066(3) Uani 1 1 d . U . . .
C26 C 0.4172(8) -0.2087(7) 0.4816(3) 0.067(3) Uani 1 1 d . U . . .
C27 C 0.3800(8) -0.1625(8) 0.4788(3) 0.071(3) Uani 1 1 d . U . . .
C28 C 0.3899(8) -0.1204(8) 0.4570(3) 0.070(3) Uani 1 1 d . U . . .
C29 C 0.4273(9) -0.1295(9) 0.4372(3) 0.089(4) Uani 1 1 d . U . . .
C30 C 0.4602(9) -0.1825(9) 0.4388(3) 0.083(4) Uani 1 1 d . U . . .
C31 C 0.3702(7) -0.0551(8) 0.4563(3) 0.063(3) Uani 1 1 d . U . . .
C32 C 0.3268(7) -0.0416(7) 0.4394(3) 0.064(4) Uani 1 1 d . U . . .
H32A H 0.2931 -0.0841 0.4289 0.077 Uiso 1 1 calc R U . . .
C33 C 0.3272(8) 0.0260(7) 0.4363(3) 0.073(4) Uani 1 1 d . U . . .
H33A H 0.2935 0.0301 0.4244 0.088 Uiso 1 1 calc R U . . .
C34 C 0.3806(7) 0.0937(7) 0.4514(3) 0.068(4) Uani 1 1 d . U . . .
C35 C 0.4207(8) 0.0822(8) 0.4712(3) 0.081(4) Uani 1 1 d . U . . .
H35A H 0.4492 0.1229 0.4830 0.097 Uiso 1 1 calc R U . . .
C36 C 0.4177(10) 0.0066(8) 0.4734(3) 0.087(5) Uani 1 1 d . U . . .
H36A H 0.4470 -0.0015 0.4860 0.104 Uiso 1 1 calc R U . . .
C37 C 0.4026(7) 0.1763(7) 0.4455(3) 0.058(3) Uani 1 1 d . U . . .
C38 C 0.4078(7) 0.1981(8) 0.4207(3) 0.064(3) Uani 1 1 d . U . . .
H38A H 0.3848 0.1600 0.4078 0.076 Uiso 1 1 calc R U . . .
C39 C 0.4488(8) 0.2795(7) 0.4154(3) 0.066(3) Uani 1 1 d . U . . .
H39A H 0.4499 0.2960 0.3987 0.079 Uiso 1 1 calc R U . . .
C40 C 0.4856(7) 0.3340(7) 0.4328(3) 0.054(3) Uani 1 1 d . U . . .
C41 C 0.4747(7) 0.3124(7) 0.4574(3) 0.065(3) Uani 1 1 d . U . . .
H41A H 0.4945 0.3514 0.4700 0.079 Uiso 1 1 calc R U . . .
C42 C 0.4336(8) 0.2315(7) 0.4638(3) 0.070(4) Uani 1 1 d . U . . .
H42A H 0.4276 0.2160 0.4808 0.084 Uiso 1 1 calc R U . . .
C43 C 0.5550(6) 0.4185(7) 0.4277(3) 0.058(3) Uani 1 1 d . U . . .
C44 C 0.5766(7) 0.4799(7) 0.4441(3) 0.062(3) Uani 1 1 d . U . . .
H44A H 0.5393 0.4752 0.4562 0.074 Uiso 1 1 calc R U . . .
C45 C 0.6475(7) 0.5466(6) 0.4440(3) 0.053(3) Uani 1 1 d . U . . .
H45A H 0.6586 0.5878 0.4554 0.064 Uiso 1 1 calc R U . . .
C46 C 0.7056(7) 0.5540(7) 0.4263(3) 0.059(3) Uani 1 1 d . U . . .
C47 C 0.6811(7) 0.4936(8) 0.4085(3) 0.076(4) Uani 1 1 d . U . . .
H47A H 0.7175 0.4985 0.3960 0.091 Uiso 1 1 calc R U . . .
C48 C 0.6073(8) 0.4276(8) 0.4082(3) 0.084(4) Uani 1 1 d . U . . .
H48A H 0.5922 0.3897 0.3952 0.101 Uiso 1 1 calc R U . . .
C49 C 0.7894(7) 0.6098(7) 0.4282(3) 0.065(3) Uani 1 1 d . U . . .
C50 C 0.8366(7) 0.6591(7) 0.4093(3) 0.058(3) Uani 1 1 d . U . . .
C51 C 0.9148(7) 0.6964(7) 0.4100(3) 0.062(3) Uani 1 1 d . U . . .
C52 C 0.9568(7) 0.6872(7) 0.4287(3) 0.058(3) Uani 1 1 d . U . . .
C53 C 0.9118(8) 0.6449(8) 0.4496(3) 0.071(3) Uani 1 1 d . U . . .
C54 C 0.8305(8) 0.6070(8) 0.4497(3) 0.070(3) Uani 1 1 d . U . . .
C55 C 1.0398(7) 0.7064(7) 0.4263(3) 0.057(3) Uani 1 1 d . U . . .
C56 C 1.0986(7) 0.7532(7) 0.4433(3) 0.060(3) Uani 1 1 d . U . . .
H56A H 1.0910 0.7866 0.4544 0.072 Uiso 1 1 calc R U . . .
C57 C 1.1695(7) 0.7510(8) 0.4442(3) 0.063(4) Uani 1 1 d . U . . .
H57A H 1.2089 0.7813 0.4562 0.076 Uiso 1 1 calc R U . . .
C58 C 1.1802(7) 0.7044(7) 0.4277(3) 0.061(3) Uani 1 1 d . U . . .
C59 C 1.1269(8) 0.6677(8) 0.4090(3) 0.070(4) Uani 1 1 d . U . . .
H59A H 1.1380 0.6414 0.3961 0.084 Uiso 1 1 calc R U . . .
C60 C 1.0579(7) 0.6684(7) 0.4087(3) 0.065(3) Uani 1 1 d . U . . .
H60A H 1.0212 0.6413 0.3958 0.078 Uiso 1 1 calc R U . . .
C61 C 1.2398(7) 0.6791(7) 0.4323(3) 0.065(3) Uani 1 1 d . U . . .
C62 C 1.2781(8) 0.6622(7) 0.4139(3) 0.075(4) Uani 1 1 d . U . . .
H62A H 1.2848 0.6856 0.3979 0.090 Uiso 1 1 calc R U . . .
C63 C 1.3080(8) 0.6106(8) 0.4183(3) 0.080(4) Uani 1 1 d . U . . .
H63A H 1.3294 0.5949 0.4051 0.096 Uiso 1 1 calc R U . . .
C64 C 1.3047(7) 0.5836(7) 0.4426(3) 0.069(3) Uani 1 1 d . U . . .
C65 C 1.2785(8) 0.6109(8) 0.4619(3) 0.077(4) Uani 1 1 d . U . . .
H65A H 1.2827 0.5972 0.4785 0.093 Uiso 1 1 calc R U . . .
C66 C 1.2452(7) 0.6592(7) 0.4571(3) 0.069(3) Uani 1 1 d . U . . .
H66A H 1.2270 0.6778 0.4704 0.083 Uiso 1 1 calc R U . . .
C67 C 1.3103(8) 0.5111(8) 0.4472(3) 0.077(4) Uani 1 1 d . U . . .
C68 C 1.3609(7) 0.4933(7) 0.4342(3) 0.066(4) Uani 1 1 d . U . . .
H68A H 1.4001 0.5324 0.4238 0.079 Uiso 1 1 calc R U . . .
C69 C 1.3561(7) 0.4196(7) 0.4359(3) 0.060(3) Uani 1 1 d . U . . .
H69A H 1.3925 0.4097 0.4272 0.072 Uiso 1 1 calc R U . . .
C70 C 1.2987(8) 0.3629(8) 0.4500(3) 0.071(4) Uani 1 1 d . U . . .
C71 C 1.2479(8) 0.3767(8) 0.4650(3) 0.079(4) Uani 1 1 d . U . . .
H71A H 1.2111 0.3388 0.4762 0.095 Uiso 1 1 calc R U . . .
C72 C 1.2568(9) 0.4534(8) 0.4616(3) 0.081(4) Uani 1 1 d . U . . .
H72A H 1.2213 0.4641 0.4705 0.097 Uiso 1 1 calc R U . . .
C73 C 1.2464(9) 0.2152(9) 0.3798(3) 0.084(4) Uani 1 1 d . U . . .
C74 C 1.2859(10) 0.2414(10) 0.3582(4) 0.095(5) Uani 1 1 d . U . . .
H74A H 1.3200 0.2966 0.3570 0.114 Uiso 1 1 calc R U . . .
C75 C 1.2830(11) 0.1980(11) 0.3377(4) 0.108(5) Uani 1 1 d . U . . .
H75A H 1.3103 0.2219 0.3228 0.130 Uiso 1 1 calc R U . . .
C76 C 1.2399(11) 0.1212(12) 0.3402(4) 0.112(5) Uani 1 1 d . U . . .
H76A H 1.2354 0.0888 0.3265 0.134 Uiso 1 1 calc R U . . .
C77 C 1.1984(10) 0.0837(11) 0.3634(4) 0.102(5) Uani 1 1 d . U . . .
H77A H 1.1711 0.0281 0.3653 0.122 Uiso 1 1 calc R U . . .
C78 C 1.2009(8) 0.1326(9) 0.3823(3) 0.080(4) Uani 1 1 d . U . . .
C79 C 1.2633(10) 0.2600(11) 0.5224(3) 0.097(5) Uani 1 1 d . U . . .
C80 C 1.2513(15) 0.3144(14) 0.5387(5) 0.150(8) Uani 1 1 d . U . . .
H80A H 1.2781 0.3696 0.5361 0.180 Uiso 1 1 calc R U . . .
C81 C 1.1970(16) 0.2777(15) 0.5584(5) 0.161(9) Uani 1 1 d . U . . .
H81A H 1.1837 0.3084 0.5688 0.193 Uiso 1 1 calc R U . . .
C82 C 1.160(2) 0.1914(17) 0.5629(6) 0.193(13) Uani 1 1 d . U . . .
H82A H 1.1311 0.1661 0.5775 0.231 Uiso 1 1 calc R U . . .
C83 C 1.1726(13) 0.1535(14) 0.5446(5) 0.138(7) Uani 1 1 d . U . . .
H83A H 1.1441 0.0977 0.5456 0.165 Uiso 1 1 calc R U . . .
C84 C 1.2209(10) 0.1842(10) 0.5246(4) 0.094(4) Uani 1 1 d . U . . .
C85 C 0.3148(10) -0.2925(10) 0.5189(3) 0.092(5) Uani 1 1 d . U . . .
C86 C 0.2739(12) -0.3656(11) 0.5306(4) 0.121(6) Uani 1 1 d . U . . .
H86A H 0.2991 -0.3953 0.5337 0.145 Uiso 1 1 calc R U . . .
C87 C 0.1941(14) -0.3954(15) 0.5376(6) 0.171(11) Uani 1 1 d . U . . .
H87A H 0.1653 -0.4445 0.5459 0.206 Uiso 1 1 calc R U . . .
C88 C 0.1592(14) -0.3499(14) 0.5320(6) 0.161(10) Uani 1 1 d . U . . .
H88A H 0.1041 -0.3734 0.5345 0.194 Uiso 1 1 calc R U . . .
C89 C 0.1972(11) -0.2758(12) 0.5233(4) 0.121(6) Uani 1 1 d . U . . .
H89A H 0.1732 -0.2442 0.5225 0.145 Uiso 1 1 calc R U . . .
C90 C 0.2757(10) -0.2480(9) 0.5152(3) 0.094(5) Uani 1 1 d . U . . .
C91 C 0.4690(18) -0.1849(18) 0.3895(4) 0.225(13) Uani 1 1 d G U . . .
C92 C 0.4457(17) -0.1298(14) 0.3851(4) 0.207(11) Uani 1 1 d G U . . .
C93 C 0.403(2) -0.1348(19) 0.3638(6) 0.34(3) Uani 1 1 d G U . . .
H93 H 0.3876 -0.0971 0.3608 0.404 Uiso 1 1 calc R U . . .
C94 C 0.384(2) -0.195(2) 0.3467(5) 0.37(3) Uani 1 1 d G U . . .
H94 H 0.3556 -0.1985 0.3321 0.445 Uiso 1 1 calc R U . . .
C95 C 0.408(2) -0.2502(18) 0.3511(5) 0.30(2) Uani 1 1 d G U . . .
H95 H 0.3948 -0.2914 0.3395 0.363 Uiso 1 1 calc R U . . .
C96 C 0.450(2) -0.2452(18) 0.3725(5) 0.44(4) Uani 1 1 d G U . . .
H96 H 0.4659 -0.2829 0.3755 0.522 Uiso 1 1 calc R U . . .
C97 C 0.8341(10) 0.6025(10) 0.5012(3) 0.095(4) Uani 1 1 d . U . . .
C98 C 0.9168(10) 0.6395(11) 0.5003(3) 0.102(5) Uani 1 1 d . U . . .
C99 C 0.9659(11) 0.6830(12) 0.5217(4) 0.118(6) Uani 1 1 d . U . . .
H99A H 1.0214 0.7051 0.5222 0.142 Uiso 1 1 calc R U . . .
C100 C 0.9208(12) 0.6882(12) 0.5418(4) 0.111(5) Uani 1 1 d . U . . .
H10A H 0.9502 0.7202 0.5554 0.133 Uiso 1 1 calc R U . . .
C101 C 0.8453(11) 0.6552(11) 0.5438(4) 0.097(5) Uani 1 1 d . U . . .
H10B H 0.8215 0.6603 0.5585 0.116 Uiso 1 1 calc R U . . .
C102 C 0.7995(11) 0.6114(11) 0.5233(3) 0.101(5) Uani 1 1 d . U . . .
H10C H 0.7439 0.5870 0.5243 0.122 Uiso 1 1 calc R U . . .
C103 C 0.8385(8) 0.7731(8) 0.3786(3) 0.075(4) Uani 1 1 d . U . . .
C104 C 0.9198(8) 0.8112(8) 0.3791(3) 0.069(4) Uani 1 1 d . U . . .
C105 C 0.9616(9) 0.8917(9) 0.3777(3) 0.089(5) Uani 1 1 d . U . . .
H10D H 1.0170 0.9187 0.3797 0.107 Uiso 1 1 calc R U . . .
C106 C 0.9262(10) 0.9314(10) 0.3735(4) 0.114(6) Uani 1 1 d . U . . .
H10E H 0.9563 0.9871 0.3721 0.137 Uiso 1 1 calc R U . . .
C107 C 0.8413(9) 0.8920(9) 0.3710(4) 0.097(5) Uani 1 1 d . U . . .
H10F H 0.8157 0.9206 0.3668 0.116 Uiso 1 1 calc R U . . .
C108 C 0.7981(10) 0.8102(9) 0.3749(3) 0.090(5) Uani 1 1 d . U . . .
H10G H 0.7422 0.7825 0.3750 0.108 Uiso 1 1 calc R U . . .
C1S C 0.5605(10) -0.4371(10) 0.3747(3) 0.104(5) Uani 1 1 d . U . . .
H1SA H 0.5948 -0.4489 0.3855 0.125 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5626(4) -0.3525(3) 0.38575(13) 0.153(2) Uani 1 1 d . U . . .
Cl2 Cl 0.5940(3) -0.4248(4) 0.34475(10) 0.1302(18) Uani 1 1 d . U . . .
Cl3 Cl 0.4632(3) -0.5166(3) 0.37631(11) 0.1323(18) Uani 1 1 d . U . . .
C2S C 0.5018(10) 0.5938(10) 0.5120(3) 0.103(5) Uani 1 1 d . U . . .
H2SA H 0.5175 0.6376 0.4998 0.124 Uiso 1 1 calc R U . . .
Cl4 Cl 0.5710(4) 0.5668(3) 0.50989(11) 0.1307(18) Uani 1 1 d . U . . .
Cl5 Cl 0.4111(4) 0.5243(4) 0.50394(16) 0.182(3) Uani 1 1 d . U . . .
Cl6 Cl 0.5043(4) 0.6342(4) 0.54189(11) 0.137(2) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C73 S1 C6 102.6(7) . . ?
C78 S2 C5 102.1(7) . . ?
C79 S3 C2 99.7(8) . . ?
C3 S4 C84 96.4(8) . . ?
C85 S5 C26 104.0(8) . . ?
C27 S6 C90 102.5(7) . . ?
C91 S7 C30 101.9(12) . . ?
C29 S8 C92 110.6(11) . . ?
C50 S9 C103 99.3(6) . . ?
C51 S10 C104 100.6(6) . . ?
C98 S11 C53 99.8(8) . . ?
C54 S12 C97 102.4(8) . . ?
C6 C1 C2 118.9(12) . . ?
C6 C1 C70 118.6(13) . . ?
C2 C1 C70 120.5(13) . . ?
C3 C2 C1 123.1(13) . . ?
C3 C2 S3 120.8(12) . . ?
C1 C2 S3 116.1(10) . . ?
C2 C3 C4 118.8(14) . . ?
C2 C3 S4 119.6(12) . . ?
C4 C3 S4 121.5(11) . . ?
C5 C4 C3 119.9(12) . . ?
C5 C4 C7 120.2(13) . . ?
C3 C4 C7 118.6(14) . . ?
C4 C5 C6 122.4(13) . . ?
C4 C5 S2 121.4(10) . . ?
C6 C5 S2 114.5(11) . . ?
C1 C6 C5 116.2(13) . . ?
C1 C6 S1 119.5(10) . . ?
C5 C6 S1 123.7(11) . . ?
C12 C7 C8 115.3(12) . . ?
C12 C7 C4 117.4(12) . . ?
C8 C7 C4 125.1(13) . . ?
C9 C8 C7 121.1(13) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C8 C9 C10 122.2(13) . . ?
C8 C9 H9A 118.9 . . ?
C10 C9 H9A 118.9 . . ?
C9 C10 C11 118.2(12) . . ?
C9 C10 C13 124.2(13) . . ?
C11 C10 C13 115.9(12) . . ?
C12 C11 C10 118.6(14) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
C11 C12 C7 124.5(14) . . ?
C11 C12 H12A 117.7 . . ?
C7 C12 H12A 117.7 . . ?
C18 C13 C14 121.6(13) . . ?
C18 C13 C10 118.4(13) . . ?
C14 C13 C10 118.5(13) . . ?
C13 C14 C15 120.1(14) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C14 C15 C16 119.9(14) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C17 C16 C15 118.6(13) . . ?
C17 C16 C19 119.6(13) . . ?
C15 C16 C19 120.9(13) . . ?
C16 C17 C18 117.9(14) . . ?
C16 C17 H17A 121.0 . . ?
C18 C17 H17A 121.0 . . ?
C13 C18 C17 120.2(14) . . ?
C13 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C24 C19 C20 116.0(12) . . ?
C24 C19 C16 118.5(12) . . ?
C20 C19 C16 124.9(12) . . ?
C21 C20 C19 123.0(13) . . ?
C21 C20 H20A 118.5 . . ?
C19 C20 H20A 118.5 . . ?
C20 C21 C22 121.3(14) . . ?
C20 C21 H21A 119.3 . . ?
C22 C21 H21A 119.3 . . ?
C23 C22 C25 121.0(12) . . ?
C23 C22 C21 113.7(12) . . ?
C25 C22 C21 125.2(13) . . ?
C22 C23 C24 123.4(13) . . ?
C22 C23 H23A 118.3 . . ?
C24 C23 H23A 118.3 . . ?
C19 C24 C23 121.0(14) . . ?
C19 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
C26 C25 C30 117.9(13) . . ?
C26 C25 C22 123.3(14) . . ?
C30 C25 C22 118.2(14) . . ?
C25 C26 C27 120.9(14) . . ?
C25 C26 S5 118.5(11) . . ?
C27 C26 S5 120.5(12) . . ?
C28 C27 C26 120.2(14) . . ?
C28 C27 S6 120.2(11) . . ?
C26 C27 S6 119.3(12) . . ?
C29 C28 C27 120.5(13) . . ?
C29 C28 C31 118.7(14) . . ?
C27 C28 C31 120.3(14) . . ?
C28 C29 C30 120.3(15) . . ?
C28 C29 S8 121.7(12) . . ?
C30 C29 S8 117.9(13) . . ?
C25 C30 C29 118.7(15) . . ?
C25 C30 S7 119.3(11) . . ?
C29 C30 S7 119.0(13) . . ?
C32 C31 C36 118.0(12) . . ?
C32 C31 C28 129.1(13) . . ?
C36 C31 C28 111.6(12) . . ?
C33 C32 C31 125.9(13) . . ?
C33 C32 H32A 117.1 . . ?
C31 C32 H32A 117.1 . . ?
C32 C33 C34 118.6(13) . . ?
C32 C33 H33A 120.7 . . ?
C34 C33 H33A 120.7 . . ?
C35 C34 C33 118.7(12) . . ?
C35 C34 C37 117.1(12) . . ?
C33 C34 C37 123.8(13) . . ?
C34 C35 C36 118.9(13) . . ?
C34 C35 H35A 120.6 . . ?
C36 C35 H35A 120.6 . . ?
C31 C36 C35 119.1(13) . . ?
C31 C36 H36A 120.4 . . ?
C35 C36 H36A 120.4 . . ?
C42 C37 C38 120.9(13) . . ?
C42 C37 C34 118.9(14) . . ?
C38 C37 C34 118.7(13) . . ?
C37 C38 C39 116.9(13) . . ?
C37 C38 H38A 121.5 . . ?
C39 C38 H38A 121.5 . . ?
C40 C39 C38 123.1(14) . . ?
C40 C39 H39A 118.5 . . ?
C38 C39 H39A 118.5 . . ?
C39 C40 C41 119.2(13) . . ?
C39 C40 C43 124.8(14) . . ?
C41 C40 C43 114.6(12) . . ?
C40 C41 C42 119.6(13) . . ?
C40 C41 H41A 120.2 . . ?
C42 C41 H41A 120.2 . . ?
C37 C42 C41 119.6(14) . . ?
C37 C42 H42A 120.2 . . ?
C41 C42 H42A 120.2 . . ?
C44 C43 C48 118.4(11) . . ?
C44 C43 C40 123.0(12) . . ?
C48 C43 C40 117.3(11) . . ?
C45 C44 C43 124.2(13) . . ?
C45 C44 H44A 117.9 . . ?
C43 C44 H44A 117.9 . . ?
C44 C45 C46 118.9(12) . . ?
C44 C45 H45A 120.6 . . ?
C46 C45 H45A 120.6 . . ?
C47 C46 C45 116.3(11) . . ?
C47 C46 C49 117.7(12) . . ?
C45 C46 C49 124.9(12) . . ?
C48 C47 C46 123.9(14) . . ?
C48 C47 H47A 118.0 . . ?
C46 C47 H47A 118.0 . . ?
C47 C48 C43 117.6(14) . . ?
C47 C48 H48A 121.2 . . ?
C43 C48 H48A 121.2 . . ?
C50 C49 C54 115.1(12) . . ?
C50 C49 C46 125.6(13) . . ?
C54 C49 C46 118.6(13) . . ?
C51 C50 C49 123.2(13) . . ?
C51 C50 S9 121.7(11) . . ?
C49 C50 S9 115.1(9) . . ?
C50 C51 C52 123.7(13) . . ?
C50 C51 S10 120.4(11) . . ?
C52 C51 S10 115.8(10) . . ?
C51 C52 C53 114.7(12) . . ?
C51 C52 C55 124.1(13) . . ?
C53 C52 C55 120.3(13) . . ?
C54 C53 C52 122.4(14) . . ?
C54 C53 S11 118.8(11) . . ?
C52 C53 S11 117.6(10) . . ?
C53 C54 C49 120.0(13) . . ?
C53 C54 S12 120.1(12) . . ?
C49 C54 S12 119.5(10) . . ?
C60 C55 C56 117.3(12) . . ?
C60 C55 C52 118.6(11) . . ?
C56 C55 C52 123.5(12) . . ?
C55 C56 C57 120.4(11) . . ?
C55 C56 H56A 119.8 . . ?
C57 C56 H56A 119.8 . . ?
C58 C57 C56 118.8(12) . . ?
C58 C57 H57A 120.6 . . ?
C56 C57 H57A 120.6 . . ?
C57 C58 C59 119.8(12) . . ?
C57 C58 C61 121.5(13) . . ?
C59 C58 C61 117.6(12) . . ?
C60 C59 C58 120.4(13) . . ?
C60 C59 H59A 119.8 . . ?
C58 C59 H59A 119.8 . . ?
C55 C60 C59 122.3(13) . . ?
C55 C60 H60A 118.8 . . ?
C59 C60 H60A 118.8 . . ?
C62 C61 C66 119.1(13) . . ?
C62 C61 C58 124.8(15) . . ?
C66 C61 C58 115.2(13) . . ?
C61 C62 C63 121.4(15) . . ?
C61 C62 H62A 119.3 . . ?
C63 C62 H62A 119.3 . . ?
C64 C63 C62 118.0(15) . . ?
C64 C63 H63A 121.0 . . ?
C62 C63 H63A 121.0 . . ?
C65 C64 C63 120.5(14) . . ?
C65 C64 C67 117.6(15) . . ?
C63 C64 C67 120.2(14) . . ?
C64 C65 C66 120.9(16) . . ?
C64 C65 H65A 119.6 . . ?
C66 C65 H65A 119.6 . . ?
C61 C66 C65 118.6(14) . . ?
C61 C66 H66A 120.7 . . ?
C65 C66 H66A 120.7 . . ?
C72 C67 C68 115.6(13) . . ?
C72 C67 C64 120.0(13) . . ?
C68 C67 C64 123.6(14) . . ?
C67 C68 C69 122.5(13) . . ?
C67 C68 H68A 118.8 . . ?
C69 C68 H68A 118.8 . . ?
C70 C69 C68 118.7(12) . . ?
C70 C69 H69A 120.6 . . ?
C68 C69 H69A 120.6 . . ?
C69 C70 C71 122.8(13) . . ?
C69 C70 C1 124.3(13) . . ?
C71 C70 C1 112.7(12) . . ?
C70 C71 C72 113.7(14) . . ?
C70 C71 H71A 123.1 . . ?
C72 C71 H71A 123.1 . . ?
C67 C72 C71 126.3(14) . . ?
C67 C72 H72A 116.8 . . ?
C71 C72 H72A 116.8 . . ?
C74 C73 C78 115.7(16) . . ?
C74 C73 S1 124.1(13) . . ?
C78 C73 S1 119.7(13) . . ?
C73 C74 C75 127.9(17) . . ?
C73 C74 H74A 116.0 . . ?
C75 C74 H74A 116.0 . . ?
C76 C75 C74 116(2) . . ?
C76 C75 H75A 122.2 . . ?
C74 C75 H75A 122.2 . . ?
C75 C76 C77 122.6(19) . . ?
C75 C76 H76A 118.7 . . ?
C77 C76 H76A 118.7 . . ?
C78 C77 C76 117.1(17) . . ?
C78 C77 H77A 121.4 . . ?
C76 C77 H77A 121.4 . . ?
C77 C78 C73 120.6(16) . . ?
C77 C78 S2 117.2(12) . . ?
C73 C78 S2 122.0(13) . . ?
C84 C79 C80 122.0(18) . . ?
C84 C79 S3 121.6(15) . . ?
C80 C79 S3 116.0(15) . . ?
C81 C80 C79 115(2) . . ?
C81 C80 H80A 122.5 . . ?
C79 C80 H80A 122.5 . . ?
C80 C81 C82 121(2) . . ?
C80 C81 H81A 119.6 . . ?
C82 C81 H81A 119.6 . . ?
C83 C82 C81 113(3) . . ?
C83 C82 H82A 123.4 . . ?
C81 C82 H82A 123.4 . . ?
C82 C83 C84 128(2) . . ?
C82 C83 H83A 115.9 . . ?
C84 C83 H83A 115.9 . . ?
C79 C84 C83 119(2) . . ?
C79 C84 S4 119.6(15) . . ?
C83 C84 S4 120.1(16) . . ?
C86 C85 C90 118.7(15) . . ?
C86 C85 S5 120.3(14) . . ?
C90 C85 S5 120.9(13) . . ?
C85 C86 C87 119.3(19) . . ?
C85 C86 H86A 120.3 . . ?
C87 C86 H86A 120.3 . . ?
C88 C87 C86 118(2) . . ?
C88 C87 H87A 121.0 . . ?
C86 C87 H87A 121.0 . . ?
C89 C88 C87 125(2) . . ?
C89 C88 H88A 117.3 . . ?
C87 C88 H88A 117.3 . . ?
C88 C89 C90 115.5(19) . . ?
C88 C89 H89A 122.3 . . ?
C90 C89 H89A 122.3 . . ?
C89 C90 C85 122.2(16) . . ?
C89 C90 S6 118.6(14) . . ?
C85 C90 S6 118.7(12) . . ?
C92 C91 C96 120.0 . . ?
C92 C91 S7 121.1(18) . . ?
C96 C91 S7 118.9(18) . . ?
C93 C92 C91 120.0 . . ?
C93 C92 S8 119.8(17) . . ?
C91 C92 S8 117.0(18) . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
C98 C97 C102 117.5(17) . . ?
C98 C97 S12 119.1(14) . . ?
C102 C97 S12 123.4(14) . . ?
C97 C98 C99 121.8(17) . . ?
C97 C98 S11 118.5(14) . . ?
C99 C98 S11 119.3(14) . . ?
C100 C99 C98 112.3(17) . . ?
C100 C99 H99A 123.9 . . ?
C98 C99 H99A 123.9 . . ?
C101 C100 C99 129(2) . . ?
C101 C100 H10A 115.7 . . ?
C99 C100 H10A 115.7 . . ?
C100 C101 C102 118(2) . . ?
C100 C101 H10B 121.1 . . ?
C102 C101 H10B 121.1 . . ?
C101 C102 C97 121.8(17) . . ?
C101 C102 H10C 119.1 . . ?
C97 C102 H10C 119.1 . . ?
C108 C103 C104 123.3(13) . . ?
C108 C103 S9 118.3(12) . . ?
C104 C103 S9 118.5(11) . . ?
C105 C104 C103 119.1(13) . . ?
C105 C104 S10 119.1(11) . . ?
C103 C104 S10 121.5(10) . . ?
C106 C105 C104 120.7(15) . . ?
C106 C105 H10D 119.6 . . ?
C104 C105 H10D 119.6 . . ?
C105 C106 C107 120.9(15) . . ?
C105 C106 H10E 119.6 . . ?
C107 C106 H10E 119.6 . . ?
C108 C107 C106 118.1(14) . . ?
C108 C107 H10F 120.9 . . ?
C106 C107 H10F 120.9 . . ?
C103 C108 C107 117.5(15) . . ?
C103 C108 H10G 121.3 . . ?
C107 C108 H10G 121.3 . . ?
Cl2 C1S Cl1 111.1(11) . . ?
Cl2 C1S Cl3 110.0(10) . . ?
Cl1 C1S Cl3 109.0(10) . . ?
Cl2 C1S H1SA 108.9 . . ?
Cl1 C1S H1SA 108.9 . . ?
Cl3 C1S H1SA 108.9 . . ?
Cl5 C2S Cl4 115.0(11) . . ?
Cl5 C2S Cl6 112.2(11) . . ?
Cl4 C2S Cl6 110.7(10) . . ?
Cl5 C2S H2SA 106.1 . . ?
Cl4 C2S H2SA 106.1 . . ?
Cl6 C2S H2SA 106.1 . . ?
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
S1 C73 1.726(17) . ?
S1 C6 1.731(15) . ?
S2 C78 1.772(17) . ?
S2 C5 1.792(15) . ?
S3 C79 1.765(19) . ?
S3 C2 1.783(15) . ?
S4 C3 1.732(16) . ?
S4 C84 1.861(19) . ?
S5 C85 1.727(16) . ?
S5 C26 1.739(16) . ?
S6 C27 1.744(16) . ?
S6 C90 1.746(17) . ?
S7 C91 1.705(19) . ?
S7 C30 1.713(18) . ?
S8 C29 1.695(19) . ?
S8 C92 1.73(2) . ?
S9 C50 1.815(14) . ?
S9 C103 1.816(14) . ?
S10 C51 1.791(14) . ?
S10 C104 1.801(14) . ?
S11 C98 1.766(19) . ?
S11 C53 1.799(16) . ?
S12 C54 1.746(15) . ?
S12 C97 1.800(19) . ?
C1 C6 1.389(19) . ?
C1 C2 1.397(19) . ?
C1 C70 1.524(19) . ?
C2 C3 1.383(18) . ?
C3 C4 1.40(2) . ?
C4 C5 1.318(19) . ?
C4 C7 1.516(18) . ?
C5 C6 1.499(18) . ?
C7 C12 1.384(19) . ?
C7 C8 1.401(19) . ?
C8 C9 1.362(17) . ?
C8 H8A 0.9500 . ?
C9 C10 1.380(18) . ?
C9 H9A 0.9500 . ?
C10 C11 1.389(19) . ?
C10 C13 1.533(18) . ?
C11 C12 1.372(18) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.315(17) . ?
C13 C14 1.360(18) . ?
C14 C15 1.370(18) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(19) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(19) . ?
C16 C19 1.509(18) . ?
C17 C18 1.435(18) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.344(18) . ?
C19 C20 1.394(18) . ?
C20 C21 1.275(17) . ?
C20 H20A 0.9500 . ?
C21 C22 1.461(18) . ?
C21 H21A 0.9500 . ?
C22 C23 1.334(18) . ?
C22 C25 1.459(18) . ?
C23 C24 1.368(18) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.397(19) . ?
C25 C30 1.42(2) . ?
C26 C27 1.430(19) . ?
C27 C28 1.39(2) . ?
C28 C29 1.35(2) . ?
C28 C31 1.515(19) . ?
C29 C30 1.48(2) . ?
C31 C32 1.360(18) . ?
C31 C36 1.431(19) . ?
C32 C33 1.335(17) . ?
C32 H32A 0.9500 . ?
C33 C34 1.461(19) . ?
C33 H33A 0.9500 . ?
C34 C35 1.41(2) . ?
C34 C37 1.489(18) . ?
C35 C36 1.461(19) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C42 1.363(19) . ?
C37 C38 1.385(19) . ?
C38 C39 1.414(18) . ?
C38 H38A 0.9500 . ?
C39 C40 1.326(17) . ?
C39 H39A 0.9500 . ?
C40 C41 1.370(19) . ?
C40 C43 1.556(17) . ?
C41 C42 1.418(18) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.378(18) . ?
C43 C48 1.416(19) . ?
C44 C45 1.353(16) . ?
C44 H44A 0.9500 . ?
C45 C46 1.434(18) . ?
C45 H45A 0.9500 . ?
C46 C47 1.407(19) . ?
C46 C49 1.455(17) . ?
C47 C48 1.378(18) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.389(18) . ?
C49 C54 1.426(19) . ?
C50 C51 1.331(16) . ?
C51 C52 1.366(18) . ?
C52 C53 1.413(19) . ?
C52 C55 1.484(17) . ?
C53 C54 1.382(18) . ?
C55 C60 1.356(17) . ?
C55 C56 1.397(17) . ?
C56 C57 1.415(16) . ?
C56 H56A 0.9500 . ?
C57 C58 1.364(17) . ?
C57 H57A 0.9500 . ?
C58 C59 1.367(18) . ?
C58 C61 1.504(18) . ?
C59 C60 1.362(17) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C62 1.38(2) . ?
C61 C66 1.409(19) . ?
C62 C63 1.422(19) . ?
C62 H62A 0.9500 . ?
C63 C64 1.40(2) . ?
C63 H63A 0.9500 . ?
C64 C65 1.38(2) . ?
C64 C67 1.502(19) . ?
C65 C66 1.418(19) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C72 1.34(2) . ?
C67 C68 1.397(19) . ?
C68 C69 1.405(17) . ?
C68 H68A 0.9500 . ?
C69 C70 1.354(18) . ?
C69 H69A 0.9500 . ?
C70 C71 1.41(2) . ?
C71 C72 1.44(2) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C74 1.35(2) . ?
C73 C78 1.41(2) . ?
C74 C75 1.37(2) . ?
C74 H74A 0.9500 . ?
C75 C76 1.32(2) . ?
C75 H75A 0.9500 . ?
C76 C77 1.47(3) . ?
C76 H76A 0.9500 . ?
C77 C78 1.38(2) . ?
C77 H77A 0.9500 . ?
C79 C84 1.30(2) . ?
C79 C80 1.49(3) . ?
C80 C81 1.41(3) . ?
C80 H80A 0.9500 . ?
C81 C82 1.49(3) . ?
C81 H81A 0.9500 . ?
C82 C83 1.33(3) . ?
C82 H82A 0.9500 . ?
C83 C84 1.36(3) . ?
C83 H83A 0.9500 . ?
C85 C86 1.39(2) . ?
C85 C90 1.44(2) . ?
C86 C87 1.42(3) . ?
C86 H86A 0.9500 . ?
C87 C88 1.40(3) . ?
C87 H87A 0.9500 . ?
C88 C89 1.34(3) . ?
C88 H88A 0.9500 . ?
C89 C90 1.42(2) . ?
C89 H89A 0.9500 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.41(2) . ?
C97 C102 1.42(2) . ?
C98 C99 1.47(2) . ?
C99 C100 1.43(3) . ?
C99 H99A 0.9500 . ?
C100 C101 1.29(2) . ?
C100 H10A 0.9500 . ?
C101 C102 1.41(2) . ?
C101 H10B 0.9500 . ?
C102 H10C 0.9500 . ?
C103 C108 1.333(19) . ?
C103 C104 1.384(18) . ?
C104 C105 1.372(19) . ?
C105 C106 1.30(2) . ?
C105 H10D 0.9500 . ?
C106 C107 1.45(2) . ?
C106 H10E 0.9500 . ?
C107 C108 1.41(2) . ?
C107 H10F 0.9500 . ?
C108 H10G 0.9500 . ?
C1S Cl2 1.708(19) . ?
C1S Cl1 1.746(18) . ?
C1S Cl3 1.764(18) . ?
C1S H1SA 1.0000 . ?
C2S Cl5 1.670(18) . ?
C2S Cl4 1.692(19) . ?
C2S Cl6 1.780(19) . ?
C2S H2SA 1.0000 . ?
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
C6 C1 C2 C3 -5.5(19) . . . . ?
C70 C1 C2 C3 157.9(12) . . . . ?
C6 C1 C2 S3 173.9(9) . . . . ?
C70 C1 C2 S3 -22.7(15) . . . . ?
C79 S3 C2 C3 -44.1(12) . . . . ?
C79 S3 C2 C1 136.5(11) . . . . ?
C1 C2 C3 C4 -0.8(19) . . . . ?
S3 C2 C3 C4 179.8(10) . . . . ?
C1 C2 C3 S4 175.8(10) . . . . ?
S3 C2 C3 S4 -3.6(15) . . . . ?
C84 S4 C3 C2 49.7(12) . . . . ?
C84 S4 C3 C4 -133.8(12) . . . . ?
C2 C3 C4 C5 7.9(19) . . . . ?
S4 C3 C4 C5 -168.6(10) . . . . ?
C2 C3 C4 C7 -159.3(12) . . . . ?
S4 C3 C4 C7 24.2(16) . . . . ?
C3 C4 C5 C6 -8.7(18) . . . . ?
C7 C4 C5 C6 158.3(11) . . . . ?
C3 C4 C5 S2 -173.1(9) . . . . ?
C7 C4 C5 S2 -6.1(17) . . . . ?
C78 S2 C5 C4 -149.6(11) . . . . ?
C78 S2 C5 C6 44.9(10) . . . . ?
C2 C1 C6 C5 4.6(17) . . . . ?
C70 C1 C6 C5 -159.1(11) . . . . ?
C2 C1 C6 S1 176.1(9) . . . . ?
C70 C1 C6 S1 12.4(16) . . . . ?
C4 C5 C6 C1 2.4(17) . . . . ?
S2 C5 C6 C1 167.8(9) . . . . ?
C4 C5 C6 S1 -168.6(10) . . . . ?
S2 C5 C6 S1 -3.3(14) . . . . ?
C73 S1 C6 C1 147.0(11) . . . . ?
C73 S1 C6 C5 -42.2(12) . . . . ?
C5 C4 C7 C12 -113.2(16) . . . . ?
C3 C4 C7 C12 54.0(17) . . . . ?
C5 C4 C7 C8 49.1(19) . . . . ?
C3 C4 C7 C8 -143.7(14) . . . . ?
C12 C7 C8 C9 1(2) . . . . ?
C4 C7 C8 C9 -161.6(13) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C8 C9 C10 C13 165.6(13) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C13 C10 C11 C12 -165.2(13) . . . . ?
C10 C11 C12 C7 -2(2) . . . . ?
C8 C7 C12 C11 1(2) . . . . ?
C4 C7 C12 C11 164.7(14) . . . . ?
C9 C10 C13 C18 -51.2(17) . . . . ?
C11 C10 C13 C18 113.6(14) . . . . ?
C9 C10 C13 C14 142.8(13) . . . . ?
C11 C10 C13 C14 -52.4(16) . . . . ?
C18 C13 C14 C15 -5.1(18) . . . . ?
C10 C13 C14 C15 160.5(11) . . . . ?
C13 C14 C15 C16 -4.8(18) . . . . ?
C14 C15 C16 C17 14.2(17) . . . . ?
C14 C15 C16 C19 -155.1(11) . . . . ?
C15 C16 C17 C18 -13.9(16) . . . . ?
C19 C16 C17 C18 155.6(10) . . . . ?
C14 C13 C18 C17 5.2(18) . . . . ?
C10 C13 C18 C17 -160.4(11) . . . . ?
C16 C17 C18 C13 4.4(16) . . . . ?
C17 C16 C19 C24 -124.6(14) . . . . ?
C15 C16 C19 C24 44.6(17) . . . . ?
C17 C16 C19 C20 46.0(17) . . . . ?
C15 C16 C19 C20 -144.8(13) . . . . ?
C24 C19 C20 C21 11(2) . . . . ?
C16 C19 C20 C21 -160.2(14) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C20 C21 C22 C23 -10(2) . . . . ?
C20 C21 C22 C25 166.0(15) . . . . ?
C25 C22 C23 C24 -166.0(14) . . . . ?
C21 C22 C23 C24 10(2) . . . . ?
C20 C19 C24 C23 -10(2) . . . . ?
C16 C19 C24 C23 161.0(13) . . . . ?
C22 C23 C24 C19 0(2) . . . . ?
C23 C22 C25 C26 -48.3(19) . . . . ?
C21 C22 C25 C26 136.4(14) . . . . ?
C23 C22 C25 C30 122.1(16) . . . . ?
C21 C22 C25 C30 -53.1(18) . . . . ?
C30 C25 C26 C27 -9.0(19) . . . . ?
C22 C25 C26 C27 161.5(12) . . . . ?
C30 C25 C26 S5 173.8(10) . . . . ?
C22 C25 C26 S5 -15.7(17) . . . . ?
C85 S5 C26 C25 -141.6(11) . . . . ?
C85 S5 C26 C27 41.2(13) . . . . ?
C25 C26 C27 C28 -1.9(19) . . . . ?
S5 C26 C27 C28 175.3(10) . . . . ?
C25 C26 C27 S6 -175.8(10) . . . . ?
S5 C26 C27 S6 1.3(15) . . . . ?
C90 S6 C27 C28 140.8(12) . . . . ?
C90 S6 C27 C26 -45.3(13) . . . . ?
C26 C27 C28 C29 7(2) . . . . ?
S6 C27 C28 C29 -178.6(12) . . . . ?
C26 C27 C28 C31 -163.4(12) . . . . ?
S6 C27 C28 C31 10.6(18) . . . . ?
C27 C28 C29 C30 -2(2) . . . . ?
C31 C28 C29 C30 169.0(13) . . . . ?
C27 C28 C29 S8 -178.1(11) . . . . ?
C31 C28 C29 S8 -7(2) . . . . ?
C92 S8 C29 C28 -150.9(16) . . . . ?
C92 S8 C29 C30 32.9(17) . . . . ?
C26 C25 C30 C29 14(2) . . . . ?
C22 C25 C30 C29 -156.8(13) . . . . ?
C26 C25 C30 S7 174.3(11) . . . . ?
C22 C25 C30 S7 3.3(18) . . . . ?
C28 C29 C30 C25 -9(2) . . . . ?
S8 C29 C30 C25 167.3(12) . . . . ?
C28 C29 C30 S7 -169.2(13) . . . . ?
S8 C29 C30 S7 7.1(19) . . . . ?
C91 S7 C30 C25 151.8(15) . . . . ?
C91 S7 C30 C29 -48.1(18) . . . . ?
C29 C28 C31 C32 57(2) . . . . ?
C27 C28 C31 C32 -131.7(16) . . . . ?
C29 C28 C31 C36 -109.4(16) . . . . ?
C27 C28 C31 C36 61.6(17) . . . . ?
C36 C31 C32 C33 4(2) . . . . ?
C28 C31 C32 C33 -162.3(15) . . . . ?
C31 C32 C33 C34 2(2) . . . . ?
C32 C33 C34 C35 -9(2) . . . . ?
C32 C33 C34 C37 163.1(13) . . . . ?
C33 C34 C35 C36 10(2) . . . . ?
C37 C34 C35 C36 -163.1(14) . . . . ?
C32 C31 C36 C35 -3(2) . . . . ?
C28 C31 C36 C35 165.5(15) . . . . ?
C34 C35 C36 C31 -4(2) . . . . ?
C35 C34 C37 C42 -26.0(18) . . . . ?
C33 C34 C37 C42 161.4(13) . . . . ?
C35 C34 C37 C38 139.8(14) . . . . ?
C33 C34 C37 C38 -32.8(18) . . . . ?
C42 C37 C38 C39 2.2(17) . . . . ?
C34 C37 C38 C39 -163.2(11) . . . . ?
C37 C38 C39 C40 4.3(18) . . . . ?
C38 C39 C40 C41 -10.0(19) . . . . ?
C38 C39 C40 C43 156.1(11) . . . . ?
C39 C40 C41 C42 9.0(18) . . . . ?
C43 C40 C41 C42 -158.5(11) . . . . ?
C38 C37 C42 C41 -2.9(18) . . . . ?
C34 C37 C42 C41 162.5(11) . . . . ?
C40 C41 C42 C37 -2.7(18) . . . . ?
C39 C40 C43 C44 160.2(13) . . . . ?
C41 C40 C43 C44 -33.1(16) . . . . ?
C39 C40 C43 C48 -33.4(18) . . . . ?
C41 C40 C43 C48 133.3(13) . . . . ?
C48 C43 C44 C45 -5(2) . . . . ?
C40 C43 C44 C45 160.8(12) . . . . ?
C43 C44 C45 C46 -1.9(19) . . . . ?
C44 C45 C46 C47 6.2(17) . . . . ?
C44 C45 C46 C49 -161.7(13) . . . . ?
C45 C46 C47 C48 -3(2) . . . . ?
C49 C46 C47 C48 165.3(15) . . . . ?
C46 C47 C48 C43 -4(2) . . . . ?
C44 C43 C48 C47 8(2) . . . . ?
C40 C43 C48 C47 -159.0(13) . . . . ?
C47 C46 C49 C50 60.8(18) . . . . ?
C45 C46 C49 C50 -131.5(14) . . . . ?
C47 C46 C49 C54 -109.1(15) . . . . ?
C45 C46 C49 C54 58.6(17) . . . . ?
C54 C49 C50 C51 5.2(19) . . . . ?
C46 C49 C50 C51 -165.0(13) . . . . ?
C54 C49 C50 S9 -176.5(9) . . . . ?
C46 C49 C50 S9 13.2(17) . . . . ?
C103 S9 C50 C51 -47.4(12) . . . . ?
C103 S9 C50 C49 134.3(10) . . . . ?
C49 C50 C51 C52 3(2) . . . . ?
S9 C50 C51 C52 -174.7(10) . . . . ?
C49 C50 C51 S10 179.8(10) . . . . ?
S9 C50 C51 S10 1.7(16) . . . . ?
C104 S10 C51 C50 44.0(12) . . . . ?
C104 S10 C51 C52 -139.4(10) . . . . ?
C50 C51 C52 C53 -9.9(19) . . . . ?
S10 C51 C52 C53 173.6(9) . . . . ?
C50 C51 C52 C55 159.4(12) . . . . ?
S10 C51 C52 C55 -17.1(16) . . . . ?
C51 C52 C53 C54 8.1(19) . . . . ?
C55 C52 C53 C54 -161.7(12) . . . . ?
C51 C52 C53 S11 175.3(9) . . . . ?
C55 C52 C53 S11 5.5(16) . . . . ?
C98 S11 C53 C54 -52.2(13) . . . . ?
C98 S11 C53 C52 140.1(11) . . . . ?
C52 C53 C54 C49 0(2) . . . . ?
S11 C53 C54 C49 -167.0(10) . . . . ?
C52 C53 C54 S12 172.5(10) . . . . ?
S11 C53 C54 S12 5.4(17) . . . . ?
C50 C49 C54 C53 -6.7(19) . . . . ?
C46 C49 C54 C53 164.2(12) . . . . ?
C50 C49 C54 S12 -179.2(9) . . . . ?
C46 C49 C54 S12 -8.2(17) . . . . ?
C97 S12 C54 C53 42.6(13) . . . . ?
C97 S12 C54 C49 -144.9(12) . . . . ?
C51 C52 C55 C60 -59.9(17) . . . . ?
C53 C52 C55 C60 108.9(15) . . . . ?
C51 C52 C55 C56 129.6(14) . . . . ?
C53 C52 C55 C56 -61.6(17) . . . . ?
C60 C55 C56 C57 -9.0(19) . . . . ?
C52 C55 C56 C57 161.6(12) . . . . ?
C55 C56 C57 C58 2(2) . . . . ?
C56 C57 C58 C59 7(2) . . . . ?
C56 C57 C58 C61 -160.6(13) . . . . ?
C57 C58 C59 C60 -9(2) . . . . ?
C61 C58 C59 C60 159.1(13) . . . . ?
C56 C55 C60 C59 7(2) . . . . ?
C52 C55 C60 C59 -163.8(13) . . . . ?
C58 C59 C60 C55 2(2) . . . . ?
C57 C58 C61 C62 -151.4(13) . . . . ?
C59 C58 C61 C62 40.8(19) . . . . ?
C57 C58 C61 C66 39.6(17) . . . . ?
C59 C58 C61 C66 -128.1(13) . . . . ?
C66 C61 C62 C63 14.1(19) . . . . ?
C58 C61 C62 C63 -154.5(13) . . . . ?
C61 C62 C63 C64 -7(2) . . . . ?
C62 C63 C64 C65 -4(2) . . . . ?
C62 C63 C64 C67 160.3(12) . . . . ?
C63 C64 C65 C66 7.8(19) . . . . ?
C67 C64 C65 C66 -157.4(12) . . . . ?
C62 C61 C66 C65 -10.5(17) . . . . ?
C58 C61 C66 C65 159.1(11) . . . . ?
C64 C65 C66 C61 -0.3(18) . . . . ?
C65 C64 C67 C72 36(2) . . . . ?
C63 C64 C67 C72 -129.4(16) . . . . ?
C65 C64 C67 C68 -155.1(14) . . . . ?
C63 C64 C67 C68 40(2) . . . . ?
C72 C67 C68 C69 0(2) . . . . ?
C64 C67 C68 C69 -169.2(13) . . . . ?
C67 C68 C69 C70 2(2) . . . . ?
C68 C69 C70 C71 -6(2) . . . . ?
C68 C69 C70 C1 170.4(13) . . . . ?
C6 C1 C70 C69 -70.3(18) . . . . ?
C2 C1 C70 C69 126.3(15) . . . . ?
C6 C1 C70 C71 106.3(15) . . . . ?
C2 C1 C70 C71 -57.1(16) . . . . ?
C69 C70 C71 C72 7(2) . . . . ?
C1 C70 C71 C72 -170.0(13) . . . . ?
C68 C67 C72 C71 1(2) . . . . ?
C64 C67 C72 C71 170.8(15) . . . . ?
C70 C71 C72 C67 -4(2) . . . . ?
C6 S1 C73 C74 -143.3(14) . . . . ?
C6 S1 C73 C78 44.7(14) . . . . ?
C78 C73 C74 C75 5(3) . . . . ?
S1 C73 C74 C75 -167.4(15) . . . . ?
C73 C74 C75 C76 -4(3) . . . . ?
C74 C75 C76 C77 -1(3) . . . . ?
C75 C76 C77 C78 5(3) . . . . ?
C76 C77 C78 C73 -4(2) . . . . ?
C76 C77 C78 S2 170.1(12) . . . . ?
C74 C73 C78 C77 0(2) . . . . ?
S1 C73 C78 C77 172.7(13) . . . . ?
C74 C73 C78 S2 -174.4(12) . . . . ?
S1 C73 C78 S2 -1.7(18) . . . . ?
C5 S2 C78 C77 140.8(13) . . . . ?
C5 S2 C78 C73 -44.6(13) . . . . ?
C2 S3 C79 C84 40.1(17) . . . . ?
C2 S3 C79 C80 -133.7(16) . . . . ?
C84 C79 C80 C81 7(3) . . . . ?
S3 C79 C80 C81 -179.2(19) . . . . ?
C79 C80 C81 C82 4(4) . . . . ?
C80 C81 C82 C83 -12(4) . . . . ?
C81 C82 C83 C84 9(5) . . . . ?
C80 C79 C84 C83 -11(3) . . . . ?
S3 C79 C84 C83 176.1(16) . . . . ?
C80 C79 C84 S4 -178.0(16) . . . . ?
S3 C79 C84 S4 9(2) . . . . ?
C82 C83 C84 C79 2(4) . . . . ?
C82 C83 C84 S4 169(3) . . . . ?
C3 S4 C84 C79 -54.4(16) . . . . ?
C3 S4 C84 C83 138.3(17) . . . . ?
C26 S5 C85 C86 142.5(16) . . . . ?
C26 S5 C85 C90 -38.4(16) . . . . ?
C90 C85 C86 C87 2(3) . . . . ?
S5 C85 C86 C87 -178.7(19) . . . . ?
C85 C86 C87 C88 1(4) . . . . ?
C86 C87 C88 C89 -9(5) . . . . ?
C87 C88 C89 C90 11(4) . . . . ?
C88 C89 C90 C85 -7(3) . . . . ?
C88 C89 C90 S6 -179.2(19) . . . . ?
C86 C85 C90 C89 1(3) . . . . ?
S5 C85 C90 C89 -178.4(15) . . . . ?
C86 C85 C90 S6 172.8(15) . . . . ?
S5 C85 C90 S6 -6(2) . . . . ?
C27 S6 C90 C89 -139.7(16) . . . . ?
C27 S6 C90 C85 48.0(16) . . . . ?
C30 S7 C91 C92 57(2) . . . . ?
C30 S7 C91 C96 -123.4(15) . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
S7 C91 C92 C93 180(3) . . . . ?
C96 C91 C92 S8 160(2) . . . . ?
S7 C91 C92 S8 -20(3) . . . . ?
C29 S8 C92 C93 133.2(17) . . . . ?
C29 S8 C92 C91 -27(2) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
S8 C92 C93 C94 -159(2) . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C95 C96 C91 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
S7 C91 C96 C95 -180(3) . . . . ?
C54 S12 C97 C98 -43.7(15) . . . . ?
C54 S12 C97 C102 136.8(14) . . . . ?
C102 C97 C98 C99 3(3) . . . . ?
S12 C97 C98 C99 -177.0(14) . . . . ?
C102 C97 C98 S11 175.4(13) . . . . ?
S12 C97 C98 S11 -4(2) . . . . ?
C53 S11 C98 C97 50.3(15) . . . . ?
C53 S11 C98 C99 -136.6(15) . . . . ?
C97 C98 C99 C100 -5(3) . . . . ?
S11 C98 C99 C100 -177.8(14) . . . . ?
C98 C99 C100 C101 6(3) . . . . ?
C99 C100 C101 C102 -4(3) . . . . ?
C100 C101 C102 C97 1(3) . . . . ?
C98 C97 C102 C101 0(3) . . . . ?
S12 C97 C102 C101 179.4(13) . . . . ?
C50 S9 C103 C108 -134.4(14) . . . . ?
C50 S9 C103 C104 46.5(13) . . . . ?
C108 C103 C104 C105 5(2) . . . . ?
S9 C103 C104 C105 -175.7(12) . . . . ?
C108 C103 C104 S10 178.5(13) . . . . ?
S9 C103 C104 S10 -2.3(18) . . . . ?
C51 S10 C104 C105 129.7(13) . . . . ?
C51 S10 C104 C103 -43.6(14) . . . . ?
C103 C104 C105 C106 -7(3) . . . . ?
S10 C104 C105 C106 179.9(16) . . . . ?
C104 C105 C106 C107 2(3) . . . . ?
C105 C106 C107 C108 4(3) . . . . ?
C104 C103 C108 C107 1(3) . . . . ?
S9 C103 C108 C107 -178.1(13) . . . . ?
C106 C107 C108 C103 -6(3) . . . . ?
