#------------------------------------------------------------------------------
#$Date: 2025-09-24 01:46:46 +0300 (Wed, 24 Sep 2025) $
#$Revision: 302229 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/58/1575853.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_1575853
loop_
_publ_author_name
'Fu, Wei'
'Simon, Martin'
'Golz, Christopher'
'Alcarazo, Manuel'
_publ_section_title
;
 Enantioselective synthesis and racemization dynamics of
 trithia[5]helicenes derived from the
 dithieno[2,3-b:3′,2′-d]-thiophene unit
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC06132F
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C H2 Cl2, 2(C38 H18 F6 S3)'
_chemical_formula_sum            'C77 H38 Cl2 F12 S6'
_chemical_formula_weight         1454.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-22
_audit_creation_method
;FinalCif V130 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-08-08 deposited with the CCDC.	2025-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.027(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.6491(5)
_cell_length_b                   7.9062(2)
_cell_length_c                   24.9766(8)
_cell_measurement_reflns_used    5749
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      78.678
_cell_measurement_theta_min      3.027
_cell_volume                     3263.00(17)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection
'Bruker BIS V6.2.15/2021-03-16 and APEX4 2022.1-1'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13383
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.779
_diffrn_reflns_theta_min         2.674
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.385
_exptl_absorpt_correction_T_max  0.754205
_exptl_absorpt_correction_T_min  0.603796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0870 before and 0.0577 after correction.
 
For component 2:
 wR2(int) was 0.0953 before and 0.0619 after correction.
 The Ratio of minimum to maximum transmission is 0.56.

Final HKLF 4 output contains 98840 reflections, Rint = 0.0637
 (67179 with I > 3sig(I), Rint = 0.0578)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       plate
_exptl_crystal_F_000             1476
_exptl_crystal_recrystallization_method
'from a mixture of dichloromethane and hexane.'
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 5365 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         13383
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0384
_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)+(0.0640P)²+0.6205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                12799
_reflns_number_total             13383
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  0.00038
_twin_individual_twin_matrix_12  -0.00021
_twin_individual_twin_matrix_13  -1.00004
_twin_individual_twin_matrix_21  -1.0
_twin_individual_twin_matrix_22  0.0001
_twin_individual_twin_matrix_23  -7e-05
_twin_individual_twin_matrix_31  0.00091
_twin_individual_twin_matrix_32  1.00004
_twin_individual_twin_matrix_33  0.36703
_cod_data_source_file            d5sc06132f2.cif
_cod_data_source_block           cu_2158_cg_0m_4
_cod_database_code               1575853
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6349(13)
 0.3651(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 Cl2F-C1SF = Cl1F-C1SF
 1.771 with sigma of 0.01
 Cl1D-C1SD = Cl2D-C1SD
 1.771 with sigma of 0.01
 Cl1D-Cl2D
 2.916 with sigma of 0.03
 Cl2B-C1SB = Cl1B-C1SB
 1.771 with sigma of 0.01
 Cl2B-Cl1B
 2.916 with sigma of 0.03
 Cl2F-Cl1F
 2.916 with sigma of 0.03
 Cl2E-C1SE = Cl1E-C1SE
 1.771 with sigma of 0.01
 Cl2E-Cl1E
 2.916 with sigma of 0.03
 Cl1S-C1SA = Cl2S-C1SA
 1.771 with sigma of 0.01
 Cl1S-Cl2S
 2.916 with sigma of 0.03
 Cl2C-C1SC = Cl1C-C1SC
 1.771 with sigma of 0.01
 Cl2C-Cl1C
 2.916 with sigma of 0.03
 F4A-C30 \\sim F4B-C30
 with sigma of 0.02
 F6A-C30 \\sim F6B-C30
 with sigma of 0.02
 F5A-C30 \\sim F5B-C30
 with sigma of 0.02
 F5B-F4B \\sim F4B-F6B \\sim F6B-F5B
 with sigma of 0.02
 F5A-F6A \\sim F6A-F4A \\sim F4A-F5A
 with sigma of 0.02
 F10A-C67A \\sim F10B-C67B
 with sigma of 0.02
 C64-C67A \\sim C64-C67B
 with sigma of 0.02
 F11A-C67A \\sim F11B-C67B
 with sigma of 0.02
 F12A-C67A \\sim F12B-C67B
 with sigma of 0.02
 F10A-C64 \\sim F10B-C64
 with sigma of 0.04
 F10A-F11A \\sim F10B-F11B
 with sigma of 0.04
 F10A-F12A \\sim F10B-F12B
 with sigma of 0.04
 C64-F11A \\sim C64-F11B
 with sigma of 0.04
 C64-F12A \\sim C64-F12B
 with sigma of 0.04
 F11A-F12A \\sim F11B-F12B
 with sigma of 0.04
 F8A-C53 \\sim F8B-C53
 with sigma of 0.02
 F7A-C53 \\sim F7B-C53
 with sigma of 0.02
 F9A-C53 \\sim F9B-C53
 with sigma of 0.02
 F1A-C21 \\sim F3B-C21
 with sigma of 0.02
 F3A-C21 \\sim F2B-C21
 with sigma of 0.02
 F2A-C21 \\sim F1B-C21
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Cl1D \\sim Cl2D \\sim C1SD: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl1B \\sim Cl2B \\sim C1SB: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl1F \\sim Cl2F \\sim C1SF: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl1E \\sim Cl2E \\sim C1SE: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl1S \\sim Cl2S \\sim C1SA: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl1C \\sim Cl2C \\sim C1SC: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C67A \\sim C67B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C1SD) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.03
Uanis(C1SB) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1SC) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C1SA) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 Cl1D, Cl2D, C1SD
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1B, Cl2B, C1SB
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl1B, Cl2B, C1SB, H1SA, H1SB
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F4A, F5A, F6A, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F4B, F5B, F6B, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl1E, Cl2E, C1SE
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1S, Cl2S, C1SA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1C, Cl2C, C1SC
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1F, Cl2F, C1SF
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F10A, F11A, F12A, C64, C67A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F10B, F11B, F12B, C64, C67B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F7A, F8A, F9A, C53
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F7B, F8B, F9B, C53
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl1C, Cl2C, C1SC, H1SC, H1SD
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl1E, Cl2E, C1SE, H1SG, H1SH
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl1S, Cl2S, C1SA, H1SK, H1SL
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl1F, Cl2F, C1SF, H1SI, H1SJ
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1A, F2A, F3A, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1B, F2B, F3B, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 1*[Sof(Cl1S)+Sof(Cl2S)+Sof(C1SA)+Sof(H1SK)+Sof(H1SL)]+1*[Sof(Cl2B)+Sof(Cl1B)+
 Sof(C1SB)+Sof(H1SA)+Sof(H1SB)]+1*[Sof(Cl2C)+Sof(Cl1C)+Sof(C1SC)+Sof(H1SC)+
 Sof(H1SD)]+1*[Sof(Cl1D)+Sof(Cl2D)+Sof(C1SD)+Sof(H1SE)+Sof(H1SF)]+1*[Sof(Cl2E)+
 Sof(Cl1E)+Sof(C1SE)+Sof(H1SG)+Sof(H1SH)]+1*[Sof(Cl2F)+Sof(Cl1F)+Sof(C1SF)+
 Sof(H1SI)+Sof(H1SJ)]=1 with esd of 0.0001
 Sof(Cl1S)=Sof(Cl2S)=Sof(C1SA)=Sof(H1SK)=Sof(H1SL)=FVAR(1)
 Sof(Cl2B)=Sof(Cl1B)=Sof(C1SB)=Sof(H1SA)=Sof(H1SB)=FVAR(2)
 Sof(Cl2C)=Sof(Cl1C)=Sof(C1SC)=Sof(H1SC)=Sof(H1SD)=FVAR(3)
 Sof(Cl1D)=Sof(Cl2D)=Sof(C1SD)=Sof(H1SE)=Sof(H1SF)=FVAR(4)
 Sof(Cl2E)=Sof(Cl1E)=Sof(C1SE)=Sof(H1SG)=Sof(H1SH)=FVAR(5)
 Sof(Cl2F)=Sof(Cl1F)=Sof(C1SF)=Sof(H1SI)=Sof(H1SJ)=FVAR(6)
 Sof(F10B)=Sof(F11B)=Sof(F12B)=Sof(C67B)=1-FVAR(7)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(C67A)=FVAR(7)
 Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(8)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(8)
 Sof(F7B)=Sof(F8B)=Sof(F9B)=1-FVAR(9)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=FVAR(9)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(10)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(10)
7.a Free rotating group:
 Cl2B(Cl1B,C1SB), Cl2C(Cl1C,C1SC), Cl1D(Cl2D,C1SD), Cl2E(Cl1E,C1SE), Cl2F(Cl1F,
 C1SF), Cl1S(Cl2S,C1SA)
7.b Secondary CH2 refined with riding coordinates:
 C1SB(H1SA,H1SB), C1SC(H1SC,H1SD), C1SD(H1SE,H1SF), C1SE(H1SG,H1SH), C1SF(H1SI,
 H1SJ), C1SA(H1SK,H1SL)
7.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C16(H16), C17(H17), C19(H19),
 C20(H20), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C35(H35), C36(H36),
  C37(H37), C38(H38), C45(H45), C48(H48), C49(H49), C51(H51), C52(H52),
 C54(H54), C55(H55), C56(H56), C57(H57), C62(H62), C63(H63), C65(H65), C66(H66),
  C68(H68), C71(H71), C72(H72), C73(H73), C74(H74)
;
_olex2_submission_special_instructions 'No special instructions were received'
_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_min   0.567
_shelx_estimated_absorpt_t_max   0.896
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Cl2B Cl 0.2836(12) 0.524(3) 0.9647(14) 0.117(8) Uani 0.120(4) 1 d DG U P A 3
Cl1B Cl 0.4437(13) 0.676(3) 0.9865(6) 0.085(5) Uani 0.120(4) 1 d DG U P A 3
C1SB C 0.357(2) 0.610(8) 1.0149(9) 0.059(12) Uani 0.120(4) 1 d DG U P A 3
H1SA H 0.333221 0.708198 1.032184 0.070 Uiso 0.120(4) 1 calc R U P A 3
H1SB H 0.372297 0.524324 1.043128 0.070 Uiso 0.120(4) 1 calc R U P A 3
Cl2C Cl 0.3055(19) 0.432(4) 0.8762(11) 0.124(11) Uani 0.116(4) 1 d DG U P B 4
Cl1C Cl 0.3827(14) 0.661(3) 0.9583(8) 0.102(7) Uani 0.116(4) 1 d DG U P B 4
C1SC C 0.291(2) 0.564(14) 0.932(4) 0.14(3) Uani 0.116(4) 1 d DG U P B 4
H1SC H 0.250357 0.651735 0.919967 0.171 Uiso 0.116(4) 1 calc R U P B 4
H1SD H 0.270021 0.495394 0.960274 0.171 Uiso 0.116(4) 1 calc R U P B 4
Cl1D Cl 0.3994(16) 0.591(4) 0.9021(9) 0.177(9) Uani 0.227(5) 1 d DG U P C 5
Cl2D Cl 0.354(2) 0.605(6) 1.0111(9) 0.29(2) Uani 0.227(5) 1 d DG U P C 5
C1SD C 0.433(3) 0.638(15) 0.9710(12) 0.18(4) Uani 0.227(5) 1 d DG U P C 5
H1SE H 0.478969 0.564083 0.983979 0.215 Uiso 0.227(5) 1 calc R U P C 5
H1SF H 0.450920 0.756712 0.974346 0.215 Uiso 0.227(5) 1 calc R U P C 5
Cl2E Cl 0.300(4) 0.536(8) 0.8604(10) 0.27(2) Uani 0.167(5) 1 d DG U P D 6
Cl1E Cl 0.329(2) 0.541(5) 0.9779(10) 0.181(16) Uani 0.167(5) 1 d DG U P D 6
C1SE C 0.261(4) 0.484(18) 0.9211(14) 0.20(4) Uani 0.167(5) 1 d DG U P D 6
H1SG H 0.208623 0.543266 0.922306 0.241 Uiso 0.167(5) 1 calc R U P D 6
H1SH H 0.250068 0.360406 0.921950 0.241 Uiso 0.167(5) 1 calc R U P D 6
Cl2F Cl 0.3473(12) 0.459(2) 0.9400(10) 0.144(7) Uani 0.201(5) 1 d DG U P E 8
Cl1F Cl 0.456(3) 0.710(7) 0.995(2) 0.38(3) Uani 0.201(5) 1 d DG U P E 8
C1SF C 0.4497(14) 0.513(12) 0.961(6) 0.33(5) Uani 0.201(5) 1 d DG U P E 8
H1SI H 0.474945 0.424598 0.985934 0.391 Uiso 0.201(5) 1 calc R U P E 8
H1SJ H 0.479936 0.519522 0.929751 0.391 Uiso 0.201(5) 1 calc R U P E 8
Cl1S Cl 0.4276(10) 0.575(3) 0.9309(6) 0.105(5) Uani 0.168(4) 1 d DG U P F 2
Cl2S Cl 0.2655(10) 0.430(3) 0.9148(9) 0.127(8) Uani 0.168(4) 1 d DG U P F 2
C1SA C 0.3389(14) 0.545(5) 0.8846(7) 0.071(10) Uani 0.168(4) 1 d DG U P F 2
H1SK H 0.316347 0.656179 0.872468 0.086 Uiso 0.168(4) 1 calc R U P F 2
H1SL H 0.352843 0.482874 0.852556 0.086 Uiso 0.168(4) 1 calc R U P F 2
S1 S 0.76855(6) 0.21626(15) 0.78901(5) 0.0383(2) Uani 1 1 d . . . . .
S2 S 0.74078(6) 0.22567(16) 0.66250(4) 0.0372(2) Uani 1 1 d . . . . .
S3 S 0.84290(6) 0.29022(15) 0.56708(4) 0.0359(2) Uani 1 1 d . . . . .
F1A F 1.1183(12) -0.220(2) 0.8815(13) 0.056(3) Uani 0.70(5) 1 d D . P G 1
F1B F 1.2273(13) -0.149(7) 0.8692(16) 0.083(9) Uani 0.30(5) 1 d D . P G 2
F2A F 1.2277(6) -0.0809(19) 0.8859(5) 0.066(3) Uani 0.70(5) 1 d D . P G 1
F2B F 1.159(4) 0.036(3) 0.9063(9) 0.087(9) Uani 0.30(5) 1 d D . P G 2
F3A F 1.1225(9) 0.0397(13) 0.9066(4) 0.060(2) Uani 0.70(5) 1 d D . P G 1
F3B F 1.101(3) -0.201(5) 0.881(3) 0.053(6) Uani 0.30(5) 1 d D . P G 2
F4A F 1.2488(11) 0.811(4) 0.6689(10) 0.059(5) Uani 0.36(3) 1 d D . P H 1
F4B F 1.2350(5) 0.8592(15) 0.6766(5) 0.0454(18) Uani 0.64(3) 1 d D . P H 2
F5A F 1.1965(19) 0.6341(16) 0.6088(10) 0.063(5) Uani 0.36(3) 1 d D . P H 1
F5B F 1.2323(8) 0.6277(9) 0.6336(7) 0.064(3) Uani 0.64(3) 1 d D . P H 2
F6A F 1.1367(13) 0.864(2) 0.6201(8) 0.042(3) Uani 0.36(3) 1 d D . P H 1
F6B F 1.1431(9) 0.822(2) 0.6105(5) 0.063(3) Uani 0.64(3) 1 d D . P H 2
C1 C 0.7980(2) 0.2341(7) 0.72537(18) 0.0360(9) Uani 1 1 d . . . . .
C2 C 0.8792(2) 0.2684(6) 0.72465(17) 0.0322(8) Uani 1 1 d . . . . .
C3 C 0.8988(2) 0.2607(6) 0.66961(17) 0.0320(8) Uani 1 1 d . . . . .
C4 C 0.8285(2) 0.2582(6) 0.63339(18) 0.0346(9) Uani 1 1 d . . . . .
C5 C 0.9694(2) 0.2543(6) 0.64073(16) 0.0307(8) Uani 1 1 d . . . . .
C6 C 0.9477(2) 0.2873(6) 0.58587(17) 0.0333(9) Uani 1 1 d . . . . .
C7 C 1.0046(3) 0.3093(6) 0.54822(17) 0.0329(9) Uani 1 1 d . . . . .
C8 C 0.9838(3) 0.3568(6) 0.49389(18) 0.0364(9) Uani 1 1 d . . . . .
H8 H 0.928566 0.372503 0.480133 0.044 Uiso 1 1 calc R U . . .
C9 C 1.0422(3) 0.3802(7) 0.46103(18) 0.0402(10) Uani 1 1 d . . . . .
H9 H 1.027510 0.414137 0.424671 0.048 Uiso 1 1 calc R U . . .
C10 C 1.1253(3) 0.3543(7) 0.48064(18) 0.0396(10) Uani 1 1 d . . . . .
H10 H 1.165769 0.370400 0.457446 0.048 Uiso 1 1 calc R U . . .
C11 C 1.1464(3) 0.3060(7) 0.53313(19) 0.0406(10) Uani 1 1 d . . . . .
H11 H 1.201787 0.287705 0.546025 0.049 Uiso 1 1 calc R U . . .
C12 C 1.0872(3) 0.2829(7) 0.56841(17) 0.0351(9) Uani 1 1 d . . . . .
C13 C 1.1081(2) 0.2278(7) 0.62262(17) 0.0345(9) Uani 1 1 d . . . . .
H13 H 1.163181 0.202533 0.634437 0.041 Uiso 1 1 calc R U . . .
C14 C 1.0528(2) 0.2093(6) 0.65859(16) 0.0304(8) Uani 1 1 d . . . . .
C15 C 1.0771(2) 0.1305(6) 0.71235(16) 0.0304(8) Uani 1 1 d . . . . .
C16 C 1.0261(3) 0.0232(6) 0.73660(17) 0.0330(8) Uani 1 1 d . . . . .
H16 H 0.974062 -0.002307 0.718393 0.040 Uiso 1 1 calc R U . . .
C17 C 1.0500(3) -0.0474(6) 0.78706(18) 0.0343(9) Uani 1 1 d . . . . .
H17 H 1.014289 -0.119295 0.803396 0.041 Uiso 1 1 calc R U . . .
C18 C 1.1272(3) -0.0115(7) 0.81357(17) 0.0383(9) Uani 1 1 d . . . . .
C19 C 1.1800(3) 0.0868(6) 0.78869(19) 0.0385(10) Uani 1 1 d . . . . .
H19 H 1.233218 0.106361 0.806061 0.046 Uiso 1 1 calc R U . . .
C20 C 1.1561(3) 0.1575(6) 0.73851(17) 0.0340(9) Uani 1 1 d . . . . .
H20 H 1.193096 0.224484 0.721600 0.041 Uiso 1 1 calc R U . . .
C21 C 1.1501(4) -0.0745(8) 0.8697(2) 0.0512(10) Uani 1 1 d D . . . .
C22 C 0.9180(3) 0.3104(6) 0.77828(17) 0.0317(8) Uani 1 1 d . . . . .
C23 C 0.9924(2) 0.3977(6) 0.79625(17) 0.0321(8) Uani 1 1 d . . . . .
C24 C 1.0402(2) 0.4914(6) 0.75963(17) 0.0306(8) Uani 1 1 d . . . . .
C25 C 1.0037(2) 0.5632(6) 0.71174(17) 0.0305(8) Uani 1 1 d . . . . .
H25 H 0.946705 0.554533 0.702967 0.037 Uiso 1 1 calc R U . . .
C26 C 1.0487(2) 0.6474(6) 0.67638(17) 0.0312(8) Uani 1 1 d . . . . .
H26 H 1.022572 0.693071 0.643597 0.037 Uiso 1 1 calc R U . . .
C27 C 1.1315(3) 0.6641(6) 0.68936(18) 0.0335(9) Uani 1 1 d . . . . .
C28 C 1.1689(3) 0.6022(6) 0.73852(19) 0.0355(9) Uani 1 1 d . . . . .
H28 H 1.225172 0.619484 0.748518 0.043 Uiso 1 1 calc R U . . .
C29 C 1.1240(3) 0.5161(6) 0.77256(18) 0.0360(9) Uani 1 1 d . . . . .
H29 H 1.150346 0.472389 0.805552 0.043 Uiso 1 1 calc R U . . .
C30 C 1.1821(3) 0.7425(7) 0.65065(19) 0.0401(8) Uani 1 1 d D . . . .
C31 C 1.0149(3) 0.4142(6) 0.85089(18) 0.0374(9) Uani 1 1 d . . . . .
H31 H 1.064622 0.469033 0.862908 0.045 Uiso 1 1 calc R U . . .
C32 C 0.9671(3) 0.3528(7) 0.89023(19) 0.0399(10) Uani 1 1 d . . . . .
C33 C 0.8898(3) 0.2847(7) 0.87372(19) 0.0412(10) Uani 1 1 d . . . . .
C34 C 0.8664(3) 0.2716(6) 0.81704(17) 0.0356(9) Uani 1 1 d . . . . .
C35 C 0.8410(3) 0.2305(8) 0.9132(2) 0.0522(12) Uani 1 1 d . . . . .
H35 H 0.788767 0.184731 0.902297 0.063 Uiso 1 1 calc R U . . .
C36 C 0.8690(4) 0.2442(10) 0.9671(2) 0.0645(16) Uani 1 1 d . . . . .
H36 H 0.836384 0.206128 0.993298 0.077 Uiso 1 1 calc R U . . .
C37 C 0.9458(4) 0.3142(10) 0.9837(2) 0.0616(16) Uani 1 1 d . . . . .
H37 H 0.964601 0.323878 1.021022 0.074 Uiso 1 1 calc R U . . .
C38 C 0.9932(4) 0.3681(8) 0.9461(2) 0.0494(12) Uani 1 1 d . . . . .
H38 H 1.044523 0.416743 0.957747 0.059 Uiso 1 1 calc R U . . .
S4 S 0.84281(6) 0.75227(15) 0.77949(4) 0.0381(2) Uani 1 1 d . . . . .
S5 S 0.81900(6) 0.74627(16) 0.65372(5) 0.0385(2) Uani 1 1 d . . . . .
S6 S 0.67950(6) 0.68400(16) 0.56006(4) 0.0379(2) Uani 1 1 d . . . . .
F7A F 0.3237(12) 0.140(3) 0.6777(12) 0.052(4) Uani 0.36(3) 1 d D . P I 1
F7B F 0.3103(8) 0.188(2) 0.6726(7) 0.072(4) Uani 0.64(3) 1 d D . P I 2
F8A F 0.3858(12) 0.178(4) 0.6089(8) 0.073(5) Uani 0.36(3) 1 d D . P I 1
F8B F 0.3985(6) 0.1225(11) 0.6209(3) 0.0455(16) Uani 0.64(3) 1 d D . P I 2
F9A F 0.3096(8) 0.3676(15) 0.6362(9) 0.059(4) Uani 0.36(3) 1 d D . P I 1
F9B F 0.3396(8) 0.3568(9) 0.6099(5) 0.071(4) Uani 0.64(3) 1 d D . P I 2
F10A F 0.5193(10) 1.211(2) 0.8708(6) 0.050(5) Uani 0.42(3) 1 d D . P J 1
F10B F 0.5221(12) 1.208(2) 0.8731(7) 0.100(7) Uani 0.58(3) 1 d D . P J 2
F11A F 0.5275(15) 0.9556(17) 0.9001(4) 0.081(5) Uani 0.42(3) 1 d D . P J 1
F11B F 0.4662(13) 0.9823(14) 0.8948(3) 0.097(7) Uani 0.58(3) 1 d D . P J 2
F12A F 0.4139(10) 1.068(3) 0.8783(7) 0.096(8) Uani 0.42(3) 1 d D . P J 1
F12B F 0.3939(6) 1.1758(19) 0.8517(6) 0.088(4) Uani 0.58(3) 1 d D . P J 2
C39 C 0.7869(2) 0.7419(7) 0.71681(18) 0.0349(9) Uani 1 1 d . . . . .
C40 C 0.7048(2) 0.7102(6) 0.71777(17) 0.0318(8) Uani 1 1 d . . . . .
C41 C 0.6884(2) 0.6675(6) 0.77178(17) 0.0327(8) Uani 1 1 d . . . . .
C42 C 0.7570(2) 0.6984(6) 0.80948(18) 0.0357(9) Uani 1 1 d . . . . .
C43 C 0.7586(3) 0.6772(7) 0.86606(18) 0.0385(10) Uani 1 1 d . . . . .
C44 C 0.6876(3) 0.6141(7) 0.88439(19) 0.0420(10) Uani 1 1 d . . . . .
C45 C 0.6210(3) 0.5643(6) 0.84615(18) 0.0370(9) Uani 1 1 d . . . . .
H45 H 0.574995 0.514878 0.859004 0.044 Uiso 1 1 calc R U . . .
C46 C 0.6207(3) 0.5850(6) 0.79133(18) 0.0338(9) Uani 1 1 d . . . . .
C47 C 0.5551(2) 0.4982(6) 0.75510(17) 0.0308(8) Uani 1 1 d . . . . .
C48 C 0.4774(3) 0.4792(6) 0.77033(17) 0.0343(9) Uani 1 1 d . . . . .
H48 H 0.465359 0.523836 0.803770 0.041 Uiso 1 1 calc R U . . .
C49 C 0.4178(3) 0.3953(6) 0.73657(19) 0.0354(9) Uani 1 1 d . . . . .
H49 H 0.365003 0.383825 0.746822 0.043 Uiso 1 1 calc R U . . .
C50 C 0.4352(3) 0.3280(6) 0.68777(19) 0.0353(9) Uani 1 1 d . . . . .
C51 C 0.5129(3) 0.3396(6) 0.67357(18) 0.0334(9) Uani 1 1 d . . . . .
H51 H 0.525307 0.291780 0.640666 0.040 Uiso 1 1 calc R U . . .
C52 C 0.5724(2) 0.4215(6) 0.70772(17) 0.0316(8) Uani 1 1 d . . . . .
H52 H 0.626119 0.425265 0.698570 0.038 Uiso 1 1 calc R U . . .
C53 C 0.3690(3) 0.2510(7) 0.65013(19) 0.0394(8) Uani 1 1 d D . . . .
C54 C 0.6854(4) 0.5872(8) 0.9404(2) 0.0534(13) Uani 1 1 d . . . . .
H54 H 0.637827 0.545247 0.953196 0.064 Uiso 1 1 calc R U . . .
C55 C 0.7533(4) 0.6226(10) 0.9760(2) 0.0606(16) Uani 1 1 d . . . . .
H55 H 0.752157 0.604783 1.013481 0.073 Uiso 1 1 calc R U . . .
C56 C 0.8231(3) 0.6836(9) 0.9579(2) 0.0599(15) Uani 1 1 d . . . . .
H56 H 0.869043 0.707030 0.983336 0.072 Uiso 1 1 calc R U . . .
C57 C 0.8274(3) 0.7110(8) 0.9041(2) 0.0505(12) Uani 1 1 d . . . . .
H57 H 0.875957 0.752102 0.892420 0.061 Uiso 1 1 calc R U . . .
C58 C 0.6637(2) 0.7188(6) 0.66307(17) 0.0330(9) Uani 1 1 d . . . . .
C59 C 0.5815(2) 0.7239(6) 0.63448(16) 0.0314(8) Uani 1 1 d . . . . .
C60 C 0.5055(2) 0.7708(6) 0.65255(17) 0.0330(9) Uani 1 1 d . . . . .
C61 C 0.4991(3) 0.8511(6) 0.70533(18) 0.0332(9) Uani 1 1 d . . . . .
C62 C 0.5597(3) 0.9574(6) 0.73107(19) 0.0348(9) Uani 1 1 d . . . . .
H62 H 0.607135 0.977342 0.714371 0.042 Uiso 1 1 calc R U . . .
C63 C 0.5521(3) 1.0339(7) 0.7802(2) 0.0426(11) Uani 1 1 d . . . . .
H63 H 0.593997 1.104669 0.796907 0.051 Uiso 1 1 calc R U . . .
C64 C 0.4829(4) 1.0064(7) 0.8046(2) 0.0475(12) Uani 1 1 d D . . . .
C65 C 0.4203(3) 0.9080(7) 0.7793(2) 0.0425(10) Uani 1 1 d . . . . .
H65 H 0.372030 0.893040 0.795469 0.051 Uiso 1 1 calc R U . . .
C66 C 0.4286(3) 0.8320(6) 0.7305(2) 0.0371(9) Uani 1 1 d . . . . .
H66 H 0.385480 0.765022 0.713418 0.045 Uiso 1 1 calc R U . . .
C67A C 0.4865(14) 1.057(2) 0.8637(6) 0.050(4) Uani 0.42(3) 1 d D U P J 1
C67B C 0.4634(11) 1.097(2) 0.8549(6) 0.061(4) Uani 0.58(3) 1 d D U P J 2
C68 C 0.4365(2) 0.7542(7) 0.61646(17) 0.0352(9) Uani 1 1 d . . . . .
H68 H 0.386119 0.782357 0.628351 0.042 Uiso 1 1 calc R U . . .
C69 C 0.4363(2) 0.6976(7) 0.56266(18) 0.0362(10) Uani 1 1 d . . . . .
C70 C 0.5115(3) 0.6693(6) 0.54231(17) 0.0351(9) Uani 1 1 d . . . . .
C71 C 0.5120(3) 0.6217(7) 0.48794(19) 0.0392(10) Uani 1 1 d . . . . .
H71 H 0.561861 0.604417 0.473941 0.047 Uiso 1 1 calc R U . . .
C72 C 0.4402(3) 0.6004(7) 0.45530(19) 0.0410(10) Uani 1 1 d . . . . .
H72 H 0.440844 0.568081 0.418713 0.049 Uiso 1 1 calc R U . . .
C73 C 0.3663(3) 0.6255(7) 0.47514(19) 0.0426(11) Uani 1 1 d . . . . .
H73 H 0.317275 0.608332 0.452040 0.051 Uiso 1 1 calc R U . . .
C74 C 0.3636(3) 0.6745(7) 0.52744(18) 0.0382(10) Uani 1 1 d . . . . .
H74 H 0.312857 0.693045 0.540198 0.046 Uiso 1 1 calc R U . . .
C75 C 0.5822(3) 0.6912(6) 0.57998(17) 0.0345(9) Uani 1 1 d . . . . .
C76 C 0.7196(2) 0.7183(7) 0.62616(18) 0.0370(9) Uani 1 1 d . . . . .
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
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
Cl2B C1SB H1SA 109.5 . . ?
Cl2B C1SB H1SB 109.5 . . ?
Cl1B C1SB Cl2B 110.8 . . ?
Cl1B C1SB H1SA 109.5 . . ?
Cl1B C1SB H1SB 109.5 . . ?
H1SA C1SB H1SB 108.1 . . ?
Cl2C C1SC H1SC 109.5 . . ?
Cl2C C1SC H1SD 109.5 . . ?
Cl1C C1SC Cl2C 110.8 . . ?
Cl1C C1SC H1SC 109.5 . . ?
Cl1C C1SC H1SD 109.5 . . ?
H1SC C1SC H1SD 108.1 . . ?
Cl1D C1SD H1SE 109.5 . . ?
Cl1D C1SD H1SF 109.5 . . ?
Cl2D C1SD Cl1D 110.8 . . ?
Cl2D C1SD H1SE 109.5 . . ?
Cl2D C1SD H1SF 109.5 . . ?
H1SE C1SD H1SF 108.1 . . ?
Cl2E C1SE H1SG 109.5 . . ?
Cl2E C1SE H1SH 109.5 . . ?
Cl1E C1SE Cl2E 110.82(6) . . ?
Cl1E C1SE H1SG 109.5 . . ?
Cl1E C1SE H1SH 109.5 . . ?
H1SG C1SE H1SH 108.1 . . ?
Cl2F C1SF H1SI 109.5 . . ?
Cl2F C1SF H1SJ 109.5 . . ?
Cl1F C1SF Cl2F 110.8 . . ?
Cl1F C1SF H1SI 109.5 . . ?
Cl1F C1SF H1SJ 109.5 . . ?
H1SI C1SF H1SJ 108.1 . . ?
Cl1S C1SA H1SK 109.5 . . ?
Cl1S C1SA H1SL 109.5 . . ?
Cl2S C1SA Cl1S 110.8 . . ?
Cl2S C1SA H1SK 109.5 . . ?
Cl2S C1SA H1SL 109.5 . . ?
H1SK C1SA H1SL 108.1 . . ?
C1 S1 C34 89.6(2) . . ?
C4 S2 C1 88.6(2) . . ?
C4 S3 C6 89.5(2) . . ?
S1 C1 S2 130.1(3) . . ?
C2 C1 S1 114.6(3) . . ?
C2 C1 S2 115.2(3) . . ?
C1 C2 C3 109.7(4) . . ?
C1 C2 C22 111.0(4) . . ?
C22 C2 C3 139.2(4) . . ?
C2 C3 C5 139.5(4) . . ?
C4 C3 C2 110.4(4) . . ?
C4 C3 C5 110.1(4) . . ?
S3 C4 S2 130.6(3) . . ?
C3 C4 S2 114.6(3) . . ?
C3 C4 S3 114.8(3) . . ?
C6 C5 C3 110.6(4) . . ?
C6 C5 C14 118.0(4) . . ?
C14 C5 C3 131.2(4) . . ?
C5 C6 S3 113.3(3) . . ?
C5 C6 C7 123.8(4) . . ?
C7 C6 S3 122.9(3) . . ?
C8 C7 C6 124.2(4) . . ?
C8 C7 C12 119.6(4) . . ?
C12 C7 C6 116.1(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.1(4) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C13 119.7(4) . . ?
C11 C12 C7 118.6(4) . . ?
C11 C12 C13 121.6(4) . . ?
C12 C13 H13 118.3 . . ?
C14 C13 C12 123.4(4) . . ?
C14 C13 H13 118.3 . . ?
C5 C14 C15 121.6(4) . . ?
C13 C14 C5 117.8(4) . . ?
C13 C14 C15 120.3(4) . . ?
C16 C15 C14 122.3(4) . . ?
C16 C15 C20 118.3(4) . . ?
C20 C15 C14 119.3(4) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C21 119.3(5) . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 C21 120.6(5) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.5(4) . . ?
C19 C20 H20 119.8 . . ?
F1A C21 F3A 104.1(14) . . ?
F1A C21 C18 116.0(15) . . ?
F1B C21 C18 104.9(13) . . ?
F2A C21 F1A 107.8(10) . . ?
F2A C21 F3A 102.3(6) . . ?
F2A C21 C18 115.6(7) . . ?
F2B C21 F1B 105.8(16) . . ?
F2B C21 F3B 113(4) . . ?
F2B C21 C18 116.4(15) . . ?
F3A C21 C18 109.6(6) . . ?
F3B C21 F1B 106(2) . . ?
F3B C21 C18 111(3) . . ?
C23 C22 C2 131.6(4) . . ?
C34 C22 C2 110.3(4) . . ?
C34 C22 C23 117.7(4) . . ?
C22 C23 C24 123.6(4) . . ?
C31 C23 C22 118.2(4) . . ?
C31 C23 C24 117.6(4) . . ?
C25 C24 C23 121.5(4) . . ?
C25 C24 C29 117.2(4) . . ?
C29 C24 C23 121.3(4) . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.7(4) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 119.8(4) . . ?
C26 C27 C30 120.8(4) . . ?
C28 C27 C30 119.3(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.2 . . ?
C28 C29 C24 121.6(4) . . ?
C28 C29 H29 119.2 . . ?
F4A C30 F5A 107.9(10) . . ?
F4A C30 F6A 107.1(13) . . ?
F4A C30 C27 118.8(12) . . ?
F4B C30 C27 110.6(6) . . ?
F5A C30 C27 113.1(7) . . ?
F5B C30 F4B 102.4(6) . . ?
F5B C30 C27 110.4(6) . . ?
F6A C30 F5A 98.4(11) . . ?
F6A C30 C27 109.3(11) . . ?
F6B C30 F4B 105.8(9) . . ?
F6B C30 F5B 110.9(7) . . ?
F6B C30 C27 115.9(8) . . ?
C23 C31 H31 118.5 . . ?
C23 C31 C32 123.0(5) . . ?
C32 C31 H31 118.5 . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 C38 118.7(5) . . ?
C38 C32 C31 121.4(5) . . ?
C32 C33 C34 116.6(4) . . ?
C32 C33 C35 119.5(5) . . ?
C35 C33 C34 123.9(5) . . ?
C22 C34 S1 113.4(3) . . ?
C22 C34 C33 123.6(4) . . ?
C33 C34 S1 122.9(3) . . ?
C33 C35 H35 119.9 . . ?
C36 C35 C33 120.1(5) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(5) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(5) . . ?
C38 C37 H37 120.0 . . ?
C32 C38 H38 119.4 . . ?
C37 C38 C32 121.2(6) . . ?
C37 C38 H38 119.4 . . ?
C39 S4 C42 89.9(2) . . ?
C39 S5 C76 88.4(2) . . ?
C76 S6 C75 89.2(2) . . ?
S4 C39 S5 129.5(2) . . ?
C40 C39 S4 114.5(3) . . ?
C40 C39 S5 115.7(3) . . ?
C39 C40 C41 110.9(4) . . ?
C39 C40 C58 109.0(4) . . ?
C41 C40 C58 139.9(4) . . ?
C42 C41 C40 110.5(4) . . ?
C42 C41 C46 117.2(4) . . ?
C46 C41 C40 131.9(4) . . ?
C41 C42 S4 113.3(3) . . ?
C41 C42 C43 124.0(4) . . ?
C43 C42 S4 122.6(3) . . ?
C42 C43 C57 124.0(5) . . ?
C44 C43 C42 116.8(4) . . ?
C44 C43 C57 119.2(4) . . ?
C43 C44 C45 119.6(4) . . ?
C43 C44 C54 119.7(5) . . ?
C54 C44 C45 120.5(5) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.7(4) . . ?
C46 C45 H45 118.7 . . ?
C41 C46 C47 123.1(4) . . ?
C45 C46 C41 118.9(4) . . ?
C45 C46 C47 117.4(4) . . ?
C48 C47 C46 121.0(4) . . ?
C52 C47 C46 120.2(4) . . ?
C52 C47 C48 118.6(4) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.3(4) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C53 119.5(4) . . ?
C51 C50 C49 120.0(4) . . ?
C51 C50 C53 120.5(4) . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.5(4) . . ?
C52 C51 H51 120.2 . . ?
C47 C52 H52 119.3 . . ?
C51 C52 C47 121.4(4) . . ?
C51 C52 H52 119.3 . . ?
F7A C53 C50 110.5(14) . . ?
F7B C53 F8B 106.5(10) . . ?
F7B C53 F9B 109.9(8) . . ?
F7B C53 C50 115.2(9) . . ?
F8A C53 F7A 107.9(19) . . ?
F8A C53 F9A 109.3(11) . . ?
F8A C53 C50 119.3(9) . . ?
F8B C53 C50 110.7(5) . . ?
F9A C53 F7A 97.6(11) . . ?
F9A C53 C50 110.1(7) . . ?
F9B C53 F8B 100.5(7) . . ?
F9B C53 C50 112.9(5) . . ?
C44 C54 H54 120.4 . . ?
C55 C54 C44 119.2(6) . . ?
C55 C54 H54 120.4 . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 121.1(5) . . ?
C56 C55 H55 119.5 . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.4(5) . . ?
C57 C56 H56 119.3 . . ?
C43 C57 H57 120.3 . . ?
C56 C57 C43 119.4(5) . . ?
C56 C57 H57 120.3 . . ?
C40 C58 C59 139.9(4) . . ?
C76 C58 C40 110.3(3) . . ?
C76 C58 C59 109.8(4) . . ?
C60 C59 C58 131.1(4) . . ?
C75 C59 C58 110.7(4) . . ?
C75 C59 C60 117.9(4) . . ?
C59 C60 C61 123.4(4) . . ?
C68 C60 C59 117.7(4) . . ?
C68 C60 C61 118.7(4) . . ?
C62 C61 C60 122.6(4) . . ?
C66 C61 C60 120.5(4) . . ?
C66 C61 C62 116.8(4) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 C61 121.8(4) . . ?
C63 C62 H62 119.1 . . ?
C62 C63 H63 120.3 . . ?
C64 C63 C62 119.5(5) . . ?
C64 C63 H63 120.3 . . ?
C63 C64 C65 120.4(5) . . ?
C63 C64 C67A 116.7(10) . . ?
C63 C64 C67B 124.5(7) . . ?
C65 C64 C67A 121.8(9) . . ?
C65 C64 C67B 114.6(7) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 C64 119.7(5) . . ?
C66 C65 H65 120.2 . . ?
C61 C66 H66 119.1 . . ?
C65 C66 C61 121.8(4) . . ?
C65 C66 H66 119.1 . . ?
F10A C67A C64 109.6(13) . . ?
F11A C67A F10A 106.9(16) . . ?
F11A C67A C64 117.3(14) . . ?
F12A C67A F10A 106.0(17) . . ?
F12A C67A F11A 105.3(16) . . ?
F12A C67A C64 111.1(15) . . ?
F10B C67B C64 111.5(13) . . ?
F11B C67B F10B 103.4(15) . . ?
F11B C67B C64 107.9(13) . . ?
F12B C67B F10B 107.7(15) . . ?
F12B C67B F11B 108.5(13) . . ?
F12B C67B C64 117.0(12) . . ?
C60 C68 H68 118.1 . . ?
C60 C68 C69 123.8(4) . . ?
C69 C68 H68 118.1 . . ?
C68 C69 C70 119.2(4) . . ?
C68 C69 C74 122.2(4) . . ?
C74 C69 C70 118.6(4) . . ?
C71 C70 C69 119.6(4) . . ?
C71 C70 C75 124.6(4) . . ?
C75 C70 C69 115.9(4) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 119.9(4) . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 119.6 . . ?
C71 C72 C73 120.8(4) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.8(4) . . ?
C74 C73 H73 119.6 . . ?
C69 C74 H74 119.9 . . ?
C73 C74 C69 120.2(4) . . ?
C73 C74 H74 119.9 . . ?
C59 C75 S6 113.8(3) . . ?
C59 C75 C70 124.4(4) . . ?
C70 C75 S6 121.7(3) . . ?
S6 C76 S5 129.9(3) . . ?
C58 C76 S5 115.0(3) . . ?
C58 C76 S6 115.0(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
Cl2B C1SB 1.7762 . ?
Cl1B C1SB 1.7650 . ?
C1SB H1SA 0.9900 . ?
C1SB H1SB 0.9900 . ?
Cl2C C1SC 1.7774 . ?
Cl1C C1SC 1.7655(12) . ?
C1SC H1SC 0.9900 . ?
C1SC H1SD 0.9900 . ?
Cl1D C1SD 1.7791 . ?
Cl2D C1SD 1.7649(13) . ?
C1SD H1SE 0.9900 . ?
C1SD H1SF 0.9900 . ?
Cl2E C1SE 1.7762 . ?
Cl1E C1SE 1.7657(12) . ?
C1SE H1SG 0.9900 . ?
C1SE H1SH 0.9900 . ?
Cl2F C1SF 1.7772 . ?
Cl1F C1SF 1.7649 . ?
C1SF H1SI 0.9900 . ?
C1SF H1SJ 0.9900 . ?
Cl1S C1SA 1.7769 . ?
Cl2S C1SA 1.7645 . ?
C1SA H1SK 0.9900 . ?
C1SA H1SL 0.9900 . ?
S1 C1 1.725(5) . ?
S1 C34 1.749(5) . ?
S2 C1 1.735(5) . ?
S2 C4 1.729(4) . ?
S3 C4 1.721(5) . ?
S3 C6 1.750(4) . ?
F1A C21 1.317(11) . ?
F1B C21 1.42(2) . ?
F2A C21 1.308(10) . ?
F2B C21 1.258(19) . ?
F3A C21 1.406(9) . ?
F3B C21 1.342(19) . ?
F4A C30 1.269(14) . ?
F4B C30 1.382(8) . ?
F5A C30 1.395(13) . ?
F5B C30 1.339(8) . ?
F6A C30 1.392(13) . ?
F6B C30 1.289(11) . ?
C1 C2 1.382(5) . ?
C2 C3 1.452(6) . ?
C2 C22 1.452(6) . ?
C3 C4 1.389(5) . ?
C3 C5 1.453(5) . ?
C5 C6 1.398(5) . ?
C5 C14 1.451(5) . ?
C6 C7 1.426(6) . ?
C7 C8 1.410(6) . ?
C7 C12 1.420(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.360(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.424(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.412(6) . ?
C12 C13 1.424(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(6) . ?
C14 C15 1.490(6) . ?
C15 C16 1.391(6) . ?
C15 C20 1.411(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(7) . ?
C18 C19 1.378(7) . ?
C18 C21 1.494(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(6) . ?
C20 H20 0.9500 . ?
C22 C23 1.442(6) . ?
C22 C34 1.404(6) . ?
C23 C24 1.482(6) . ?
C23 C31 1.377(6) . ?
C24 C25 1.395(6) . ?
C24 C29 1.407(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(6) . ?
C27 C28 1.395(6) . ?
C27 C30 1.492(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(7) . ?
C29 H29 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.423(7) . ?
C32 C33 1.409(7) . ?
C32 C38 1.416(7) . ?
C33 C34 1.425(6) . ?
C33 C35 1.418(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.408(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.365(8) . ?
C38 H38 0.9500 . ?
S4 C39 1.723(4) . ?
S4 C42 1.745(5) . ?
S5 C39 1.725(5) . ?
S5 C76 1.726(4) . ?
S6 C75 1.752(4) . ?
S6 C76 1.725(5) . ?
F7A C53 1.395(14) . ?
F7B C53 1.287(10) . ?
F8A C53 1.242(13) . ?
F8B C53 1.376(8) . ?
F9A C53 1.366(10) . ?
F9B C53 1.353(8) . ?
F10A C67A 1.340(18) . ?
F10B C67B 1.353(15) . ?
F11A C67A 1.34(2) . ?
F11B C67B 1.341(17) . ?
F12A C67A 1.31(2) . ?
F12B C67B 1.309(18) . ?
C39 C40 1.392(5) . ?
C40 C41 1.449(6) . ?
C40 C58 1.453(5) . ?
C41 C42 1.411(5) . ?
C41 C46 1.438(6) . ?
C42 C43 1.420(6) . ?
C43 C44 1.411(7) . ?
C43 C57 1.422(6) . ?
C44 C45 1.427(6) . ?
C44 C54 1.420(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(6) . ?
C46 C47 1.497(6) . ?
C47 C48 1.401(6) . ?
C47 C52 1.391(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.389(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.393(7) . ?
C50 C51 1.385(6) . ?
C50 C53 1.488(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(6) . ?
C52 H52 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.378(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.371(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.465(5) . ?
C58 C76 1.388(6) . ?
C59 C60 1.444(5) . ?
C59 C75 1.387(6) . ?
C60 C61 1.479(6) . ?
C60 C68 1.376(6) . ?
C61 C62 1.407(6) . ?
C61 C66 1.405(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.385(8) . ?
C64 C65 1.390(8) . ?
C64 C67A 1.522(15) . ?
C64 C67B 1.513(14) . ?
C65 H65 0.9500 . ?
C65 C66 1.381(7) . ?
C66 H66 0.9500 . ?
C68 H68 0.9500 . ?
C68 C69 1.416(6) . ?
C69 C70 1.426(6) . ?
C69 C74 1.418(6) . ?
C70 C71 1.410(6) . ?
C70 C75 1.425(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.372(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.396(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.369(7) . ?
C74 H74 0.9500 . ?
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
S1 C1 C2 C3 173.3(3) . . . . ?
S1 C1 C2 C22 -9.9(5) . . . . ?
S2 C1 C2 C3 -9.7(5) . . . . ?
S2 C1 C2 C22 167.1(3) . . . . ?
S3 C6 C7 C8 8.5(7) . . . . ?
S3 C6 C7 C12 -172.4(4) . . . . ?
C1 S1 C34 C22 3.0(4) . . . . ?
C1 S1 C34 C33 179.7(5) . . . . ?
C1 S2 C4 S3 -174.1(4) . . . . ?
C1 S2 C4 C3 5.0(4) . . . . ?
C1 C2 C3 C4 13.0(6) . . . . ?
C1 C2 C3 C5 -166.8(6) . . . . ?
C1 C2 C22 C23 -160.6(5) . . . . ?
C1 C2 C22 C34 11.8(6) . . . . ?
C2 C3 C4 S2 -11.3(5) . . . . ?
C2 C3 C4 S3 168.0(3) . . . . ?
C2 C3 C5 C6 -166.4(6) . . . . ?
C2 C3 C5 C14 18.6(10) . . . . ?
C2 C22 C23 C24 10.9(7) . . . . ?
C2 C22 C23 C31 -178.0(5) . . . . ?
C2 C22 C34 S1 -8.9(5) . . . . ?
C2 C22 C34 C33 174.4(5) . . . . ?
C3 C2 C22 C23 14.8(9) . . . . ?
C3 C2 C22 C34 -172.9(6) . . . . ?
C3 C5 C6 S3 -10.1(5) . . . . ?
C3 C5 C6 C7 172.4(4) . . . . ?
C3 C5 C14 C13 -175.0(5) . . . . ?
C3 C5 C14 C15 10.5(7) . . . . ?
C4 S2 C1 S1 179.5(4) . . . . ?
C4 S2 C1 C2 3.0(4) . . . . ?
C4 S3 C6 C5 2.9(4) . . . . ?
C4 S3 C6 C7 -179.6(4) . . . . ?
C4 C3 C5 C6 13.9(6) . . . . ?
C4 C3 C5 C14 -161.2(5) . . . . ?
C5 C3 C4 S2 168.5(3) . . . . ?
C5 C3 C4 S3 -12.2(5) . . . . ?
C5 C6 C7 C8 -174.3(5) . . . . ?
C5 C6 C7 C12 4.8(7) . . . . ?
C5 C14 C15 C16 32.2(6) . . . . ?
C5 C14 C15 C20 -151.4(4) . . . . ?
C6 S3 C4 S2 -175.3(4) . . . . ?
C6 S3 C4 C3 5.6(4) . . . . ?
C6 C5 C14 C13 10.2(7) . . . . ?
C6 C5 C14 C15 -164.3(4) . . . . ?
C6 C7 C8 C9 177.9(5) . . . . ?
C6 C7 C12 C11 -178.9(5) . . . . ?
C6 C7 C12 C13 3.6(7) . . . . ?
C7 C8 C9 C10 1.1(8) . . . . ?
C7 C12 C13 C14 -4.8(8) . . . . ?
C8 C7 C12 C11 0.3(7) . . . . ?
C8 C7 C12 C13 -177.3(5) . . . . ?
C8 C9 C10 C11 -0.3(8) . . . . ?
C9 C10 C11 C12 -0.6(8) . . . . ?
C10 C11 C12 C7 0.6(8) . . . . ?
C10 C11 C12 C13 178.1(5) . . . . ?
C11 C12 C13 C14 177.8(5) . . . . ?
C12 C7 C8 C9 -1.1(7) . . . . ?
C12 C13 C14 C5 -2.3(7) . . . . ?
C12 C13 C14 C15 172.2(4) . . . . ?
C13 C14 C15 C16 -142.1(5) . . . . ?
C13 C14 C15 C20 34.3(6) . . . . ?
C14 C5 C6 S3 165.7(3) . . . . ?
C14 C5 C6 C7 -11.8(7) . . . . ?
C14 C15 C16 C17 -179.4(4) . . . . ?
C14 C15 C20 C19 179.5(4) . . . . ?
C15 C16 C17 C18 -0.9(7) . . . . ?
C16 C15 C20 C19 -4.0(6) . . . . ?
C16 C17 C18 C19 -2.8(7) . . . . ?
C16 C17 C18 C21 174.5(5) . . . . ?
C17 C18 C19 C20 3.0(8) . . . . ?
C17 C18 C21 F1A 33.0(14) . . . . ?
C17 C18 C21 F1B 132(3) . . . . ?
C17 C18 C21 F2A 160.7(10) . . . . ?
C17 C18 C21 F2B -111(4) . . . . ?
C17 C18 C21 F3A -84.5(9) . . . . ?
C17 C18 C21 F3B 19(3) . . . . ?
C18 C19 C20 C15 0.4(7) . . . . ?
C19 C18 C21 F1A -149.7(13) . . . . ?
C19 C18 C21 F1B -50(3) . . . . ?
C19 C18 C21 F2A -22.0(12) . . . . ?
C19 C18 C21 F2B 66(4) . . . . ?
C19 C18 C21 F3A 92.9(9) . . . . ?
C19 C18 C21 F3B -164(3) . . . . ?
C20 C15 C16 C17 4.2(6) . . . . ?
C21 C18 C19 C20 -174.3(5) . . . . ?
C22 C2 C3 C4 -162.4(6) . . . . ?
C22 C2 C3 C5 17.8(11) . . . . ?
C22 C23 C24 C25 27.6(7) . . . . ?
C22 C23 C24 C29 -154.3(4) . . . . ?
C22 C23 C31 C32 -1.6(7) . . . . ?
C23 C22 C34 S1 164.7(3) . . . . ?
C23 C22 C34 C33 -12.1(7) . . . . ?
C23 C24 C25 C26 -178.2(4) . . . . ?
C23 C24 C29 C28 179.6(4) . . . . ?
C23 C31 C32 C33 -5.7(8) . . . . ?
C23 C31 C32 C38 178.3(5) . . . . ?
C24 C23 C31 C32 170.0(4) . . . . ?
C24 C25 C26 C27 -1.4(7) . . . . ?
C25 C24 C29 C28 -2.3(7) . . . . ?
C25 C26 C27 C28 -2.4(7) . . . . ?
C25 C26 C27 C30 175.6(4) . . . . ?
C26 C27 C28 C29 3.8(7) . . . . ?
C26 C27 C30 F4A 154.8(18) . . . . ?
C26 C27 C30 F4B 133.5(7) . . . . ?
C26 C27 C30 F5A -77.1(17) . . . . ?
C26 C27 C30 F5B -113.9(10) . . . . ?
C26 C27 C30 F6A 31.5(11) . . . . ?
C26 C27 C30 F6B 13.2(12) . . . . ?
C27 C28 C29 C24 -1.4(7) . . . . ?
C28 C27 C30 F4A -27.1(18) . . . . ?
C28 C27 C30 F4B -48.4(8) . . . . ?
C28 C27 C30 F5A 100.9(16) . . . . ?
C28 C27 C30 F5B 64.1(11) . . . . ?
C28 C27 C30 F6A -150.5(11) . . . . ?
C28 C27 C30 F6B -168.8(10) . . . . ?
C29 C24 C25 C26 3.7(6) . . . . ?
C30 C27 C28 C29 -174.2(5) . . . . ?
C31 C23 C24 C25 -143.4(4) . . . . ?
C31 C23 C24 C29 34.6(6) . . . . ?
C31 C32 C33 C34 4.0(7) . . . . ?
C31 C32 C33 C35 -177.3(5) . . . . ?
C31 C32 C38 C37 177.8(6) . . . . ?
C32 C33 C34 S1 -171.5(4) . . . . ?
C32 C33 C34 C22 4.9(8) . . . . ?
C32 C33 C35 C36 -0.2(9) . . . . ?
C33 C32 C38 C37 1.7(9) . . . . ?
C33 C35 C36 C37 1.0(11) . . . . ?
C34 S1 C1 S2 -172.3(4) . . . . ?
C34 S1 C1 C2 4.2(4) . . . . ?
C34 C22 C23 C24 -161.0(4) . . . . ?
C34 C22 C23 C31 10.1(6) . . . . ?
C34 C33 C35 C36 178.5(6) . . . . ?
C35 C33 C34 S1 9.9(8) . . . . ?
C35 C33 C34 C22 -173.7(5) . . . . ?
C35 C36 C37 C38 -0.4(11) . . . . ?
C36 C37 C38 C32 -0.9(10) . . . . ?
C38 C32 C33 C34 -179.9(5) . . . . ?
C38 C32 C33 C35 -1.1(8) . . . . ?
S4 C39 C40 C41 -8.9(5) . . . . ?
S4 C39 C40 C58 175.2(3) . . . . ?
S4 C42 C43 C44 -172.7(4) . . . . ?
S4 C42 C43 C57 5.4(8) . . . . ?
S5 C39 C40 C41 165.7(3) . . . . ?
S5 C39 C40 C58 -10.2(5) . . . . ?
C39 S4 C42 C41 2.1(4) . . . . ?
C39 S4 C42 C43 178.2(5) . . . . ?
C39 S5 C76 S6 -173.4(4) . . . . ?
C39 S5 C76 C58 4.6(4) . . . . ?
C39 C40 C41 C42 10.1(6) . . . . ?
C39 C40 C41 C46 -161.8(5) . . . . ?
C39 C40 C58 C59 -168.8(6) . . . . ?
C39 C40 C58 C76 13.1(6) . . . . ?
C40 C41 C42 S4 -7.4(5) . . . . ?
C40 C41 C42 C43 176.7(5) . . . . ?
C40 C41 C46 C45 -178.6(5) . . . . ?
C40 C41 C46 C47 10.3(8) . . . . ?
C40 C58 C59 C60 20.7(10) . . . . ?
C40 C58 C59 C75 -165.6(6) . . . . ?
C40 C58 C76 S5 -11.1(6) . . . . ?
C40 C58 C76 S6 167.2(4) . . . . ?
C41 C40 C58 C59 17.2(11) . . . . ?
C41 C40 C58 C76 -161.0(6) . . . . ?
C41 C42 C43 C44 3.0(8) . . . . ?
C41 C42 C43 C57 -178.9(5) . . . . ?
C41 C46 C47 C48 -154.4(4) . . . . ?
C41 C46 C47 C52 31.4(6) . . . . ?
C42 S4 C39 S5 -169.6(4) . . . . ?
C42 S4 C39 C40 4.0(4) . . . . ?
C42 C41 C46 C45 9.9(6) . . . . ?
C42 C41 C46 C47 -161.2(4) . . . . ?
C42 C43 C44 C45 4.3(7) . . . . ?
C42 C43 C44 C54 178.9(5) . . . . ?
C42 C43 C57 C56 -178.9(6) . . . . ?
C43 C44 C45 C46 -4.2(8) . . . . ?
C43 C44 C54 C55 -0.3(9) . . . . ?
C44 C43 C57 C56 -0.8(8) . . . . ?
C44 C45 C46 C41 -3.1(7) . . . . ?
C44 C45 C46 C47 168.4(4) . . . . ?
C44 C54 C55 C56 0.0(10) . . . . ?
C45 C44 C54 C55 174.3(6) . . . . ?
C45 C46 C47 C48 34.4(6) . . . . ?
C45 C46 C47 C52 -139.8(4) . . . . ?
C46 C41 C42 S4 165.9(3) . . . . ?
C46 C41 C42 C43 -10.1(7) . . . . ?
C46 C47 C48 C49 -178.7(4) . . . . ?
C46 C47 C52 C51 179.7(4) . . . . ?
C47 C48 C49 C50 0.7(7) . . . . ?
C48 C47 C52 C51 5.3(7) . . . . ?
C48 C49 C50 C51 2.2(7) . . . . ?
C48 C49 C50 C53 -175.0(5) . . . . ?
C49 C50 C51 C52 -1.3(7) . . . . ?
C49 C50 C53 F7A -47.9(12) . . . . ?
C49 C50 C53 F7B -28.2(12) . . . . ?
C49 C50 C53 F8A -173.9(19) . . . . ?
C49 C50 C53 F8B -149.1(6) . . . . ?
C49 C50 C53 F9A 58.7(13) . . . . ?
C49 C50 C53 F9B 99.2(10) . . . . ?
C50 C51 C52 C47 -2.5(7) . . . . ?
C51 C50 C53 F7A 134.9(11) . . . . ?
C51 C50 C53 F7B 154.6(11) . . . . ?
C51 C50 C53 F8A 9(2) . . . . ?
C51 C50 C53 F8B 33.7(7) . . . . ?
C51 C50 C53 F9A -118.5(12) . . . . ?
C51 C50 C53 F9B -78.0(10) . . . . ?
C52 C47 C48 C49 -4.4(7) . . . . ?
C53 C50 C51 C52 175.9(4) . . . . ?
C54 C44 C45 C46 -178.8(5) . . . . ?
C54 C55 C56 C57 0.0(11) . . . . ?
C55 C56 C57 C43 0.5(10) . . . . ?
C57 C43 C44 C45 -173.9(5) . . . . ?
C57 C43 C44 C54 0.7(8) . . . . ?
C58 C40 C41 C42 -175.9(6) . . . . ?
C58 C40 C41 C46 12.2(10) . . . . ?
C58 C59 C60 C61 9.8(8) . . . . ?
C58 C59 C60 C68 -176.7(5) . . . . ?
C58 C59 C75 S6 -8.6(5) . . . . ?
C58 C59 C75 C70 173.0(4) . . . . ?
C59 C58 C76 S5 170.2(4) . . . . ?
C59 C58 C76 S6 -11.6(6) . . . . ?
C59 C60 C61 C62 30.3(7) . . . . ?
C59 C60 C61 C66 -153.8(4) . . . . ?
C59 C60 C68 C69 -1.4(8) . . . . ?
C60 C59 C75 S6 166.0(3) . . . . ?
C60 C59 C75 C70 -12.3(7) . . . . ?
C60 C61 C62 C63 178.9(4) . . . . ?
C60 C61 C66 C65 -178.8(4) . . . . ?
C60 C68 C69 C70 -5.7(8) . . . . ?
C60 C68 C69 C74 176.9(5) . . . . ?
C61 C60 C68 C69 172.5(5) . . . . ?
C61 C62 C63 C64 -0.4(8) . . . . ?
C62 C61 C66 C65 -2.7(7) . . . . ?
C62 C63 C64 C65 -2.4(8) . . . . ?
C62 C63 C64 C67A 165.5(10) . . . . ?
C62 C63 C64 C67B -173.2(11) . . . . ?
C63 C64 C65 C66 2.5(9) . . . . ?
C63 C64 C67A F10A 46(2) . . . . ?
C63 C64 C67A F11A -75.8(19) . . . . ?
C63 C64 C67A F12A 163.0(15) . . . . ?
C63 C64 C67B F10B 0(2) . . . . ?
C63 C64 C67B F11B -112.8(12) . . . . ?
C63 C64 C67B F12B 124.6(12) . . . . ?
C64 C65 C66 C61 0.1(8) . . . . ?
C65 C64 C67A F10A -146.0(14) . . . . ?
C65 C64 C67A F11A 91.9(18) . . . . ?
C65 C64 C67A F12A -29(2) . . . . ?
C65 C64 C67B F10B -171.3(14) . . . . ?
C65 C64 C67B F11B 75.9(14) . . . . ?
C65 C64 C67B F12B -46.7(15) . . . . ?
C66 C61 C62 C63 2.9(7) . . . . ?
C67A C64 C65 C66 -164.7(11) . . . . ?
C67B C64 C65 C66 174.3(10) . . . . ?
C68 C60 C61 C62 -143.2(5) . . . . ?
C68 C60 C61 C66 32.7(6) . . . . ?
C68 C69 C70 C71 -176.6(5) . . . . ?
C68 C69 C70 C75 3.8(7) . . . . ?
C68 C69 C74 C73 177.6(5) . . . . ?
C69 C70 C71 C72 -1.0(7) . . . . ?
C69 C70 C75 S6 -172.9(4) . . . . ?
C69 C70 C75 C59 5.3(7) . . . . ?
C70 C69 C74 C73 0.2(8) . . . . ?
C70 C71 C72 C73 0.1(8) . . . . ?
C71 C70 C75 S6 7.5(7) . . . . ?
C71 C70 C75 C59 -174.3(5) . . . . ?
C71 C72 C73 C74 1.0(8) . . . . ?
C72 C73 C74 C69 -1.1(8) . . . . ?
C74 C69 C70 C71 0.9(7) . . . . ?
C74 C69 C70 C75 -178.7(5) . . . . ?
C75 S6 C76 S5 -176.2(4) . . . . ?
C75 S6 C76 C58 5.9(4) . . . . ?
C75 C59 C60 C61 -163.6(4) . . . . ?
C75 C59 C60 C68 10.0(7) . . . . ?
C75 C70 C71 C72 178.5(5) . . . . ?
C76 S5 C39 S4 177.2(4) . . . . ?
C76 S5 C39 C40 3.6(4) . . . . ?
C76 S6 C75 C59 1.9(4) . . . . ?
C76 S6 C75 C70 -179.7(4) . . . . ?
C76 C58 C59 C60 -161.1(5) . . . . ?
C76 C58 C59 C75 12.6(6) . . . . ?
