#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052634.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_7052634
loop_
_publ_author_name
'Saad, Ali'
'Jeannin, Olivier'
'Fourmigué, Marc'
_publ_section_title
;
 A binaphthol-substituted tetrathiafulvalene with axial chirality and
 its enantiopure TCNQF4 charge-transfer salts
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1004
_journal_paper_doi               10.1039/c1nj20034h
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C30 H20 O2 S6, C12 F4 N4, C H2 Cl2'
_chemical_formula_sum            'C43 H22 Cl2 F4 N4 O2 S6'
_chemical_formula_weight         965.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.5560(10)
_cell_angle_beta                 90.8750(10)
_cell_angle_gamma                92.7280(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5594(3)
_cell_length_b                   13.0019(3)
_cell_length_c                   18.8153(5)
_cell_measurement_reflns_used    9167
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.38
_cell_volume                     2003.93(10)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32054
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1137
_refine_ls_number_reflns         15364
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0888P)²+0.3214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                14332
_reflns_number_total             15364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20034h.txt
_cod_data_source_block           -S--1-TCNQF4
_cod_original_sg_symbol_Hall     P1
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7052634
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.26770(11) 0.78503(7) 0.40524(5) 0.02254(19) Uani 1 1 d . . .
S2 S 0.08324(14) 0.87121(9) 0.53874(7) 0.0383(3) Uani 1 1 d . . .
S4 S 0.25676(12) 0.56533(7) 0.41424(5) 0.0268(2) Uani 1 1 d . A .
S5 S 0.42916(9) 0.49032(7) 0.25479(5) 0.01749(17) Uani 1 1 d . . .
S6 S 0.44165(10) 0.71372(7) 0.25121(5) 0.01949(18) Uani 1 1 d . . .
O1 O 0.3895(3) 0.3914(2) 0.06480(13) 0.0197(5) Uani 1 1 d . . .
O2 O 0.4896(3) 0.59608(19) 0.03915(13) 0.0178(5) Uani 1 1 d . . .
C1 C 0.3138(4) 0.6542(3) 0.36621(19) 0.0192(7) Uani 1 1 d . . .
C2 C 0.1635(5) 0.7597(3) 0.4770(2) 0.0301(9) Uani 1 1 d . A .
C3 C 0.1535(6) 0.6566(3) 0.4801(3) 0.0413(12) Uani 1 1 d . . .
S3 S 0.0233(4) 0.60196(14) 0.53165(15) 0.0322(9) Uani 0.613(8) 1 d P A 1
C4 C 0.0242(18) 0.7221(9) 0.6167(6) 0.063(3) Uani 0.613(8) 1 d P A 1
H4A H -0.0461 0.7057 0.6524 0.076 Uiso 0.613(8) 1 calc PR A 1
H4B H 0.1287 0.7351 0.6392 0.076 Uiso 0.613(8) 1 calc PR A 1
C5 C -0.0178(14) 0.8085(8) 0.6021(6) 0.053(3) Uani 0.613(8) 1 d P A 1
H5A H -0.0193 0.8634 0.6494 0.064 Uiso 0.613(8) 1 calc PR A 1
H5B H -0.1256 0.7941 0.5839 0.064 Uiso 0.613(8) 1 calc PR A 1
S3A S 0.1075(6) 0.6098(2) 0.5619(2) 0.0344(14) Uani 0.387(8) 1 d P A 2
C4A C -0.0336(18) 0.7089(14) 0.5953(10) 0.042(4) Uiso 0.387(8) 1 d P A 2
H4A1 H -0.1123 0.7075 0.5573 0.050 Uiso 0.387(8) 1 calc PR A 2
H4A2 H -0.0844 0.6995 0.6389 0.050 Uiso 0.387(8) 1 calc PR A 2
C5A C 0.081(2) 0.8216(9) 0.6155(5) 0.033(3) Uani 0.387(8) 1 d P A 2
H5A1 H 0.1858 0.8069 0.6281 0.039 Uiso 0.387(8) 1 calc PR A 2
H5A2 H 0.0406 0.8744 0.6578 0.039 Uiso 0.387(8) 1 calc PR A 2
C6 C 0.3898(4) 0.6225(3) 0.29893(19) 0.0189(7) Uani 1 1 d . . .
C7 C 0.4966(4) 0.5156(3) 0.17416(18) 0.0166(6) Uani 1 1 d . . .
C8 C 0.5023(4) 0.6202(3) 0.17270(18) 0.0173(7) Uani 1 1 d . . .
C9 C 0.5308(4) 0.4212(3) 0.10969(19) 0.0205(7) Uani 1 1 d . . .
H9A H 0.6147 0.4405 0.0811 0.025 Uiso 1 1 calc R . .
H9B H 0.5621 0.3617 0.1272 0.025 Uiso 1 1 calc R . .
C10 C 0.5561(4) 0.6610(3) 0.10923(18) 0.0200(7) Uani 1 1 d . . .
H10A H 0.5263 0.7344 0.1176 0.024 Uiso 1 1 calc R . .
H10B H 0.6693 0.6610 0.1076 0.024 Uiso 1 1 calc R . .
C11 C 0.4176(4) 0.3563(3) -0.01176(19) 0.0204(7) Uani 1 1 d . . .
C12 C 0.5043(5) 0.2645(3) -0.0392(2) 0.0277(8) Uani 1 1 d . . .
H12 H 0.5411 0.2276 -0.0073 0.033 Uiso 1 1 calc R . .
C13 C 0.5336(5) 0.2305(3) -0.1128(2) 0.0281(8) Uani 1 1 d . . .
H13 H 0.5907 0.1700 -0.1311 0.034 Uiso 1 1 calc R . .
C14 C 0.4781(4) 0.2864(3) -0.1619(2) 0.0243(8) Uani 1 1 d . . .
C15 C 0.5156(5) 0.2570(4) -0.2379(2) 0.0323(9) Uani 1 1 d . . .
H15 H 0.5760 0.1981 -0.2565 0.039 Uiso 1 1 calc R . .
C16 C 0.4658(5) 0.3124(4) -0.2843(2) 0.0340(9) Uani 1 1 d . . .
H16 H 0.4937 0.2920 -0.3338 0.041 Uiso 1 1 calc R . .
C17 C 0.3722(5) 0.4004(4) -0.2579(2) 0.0295(9) Uani 1 1 d . . .
H17 H 0.3364 0.4371 -0.2902 0.035 Uiso 1 1 calc R . .
C18 C 0.3332(4) 0.4326(3) -0.18438(19) 0.0218(7) Uani 1 1 d . . .
H18 H 0.2723 0.4915 -0.1673 0.026 Uiso 1 1 calc R . .
C19 C 0.3851(4) 0.3765(3) -0.13419(19) 0.0190(7) Uani 1 1 d . . .
C20 C 0.3544(4) 0.4112(3) -0.05635(19) 0.0181(7) Uani 1 1 d . . .
C21 C 0.2602(4) 0.5066(3) -0.02388(18) 0.0180(7) Uani 1 1 d . . .
C22 C 0.0973(4) 0.5059(3) -0.04325(19) 0.0235(8) Uani 1 1 d . . .
C23 C 0.0164(4) 0.4133(3) -0.0905(2) 0.0284(8) Uani 1 1 d . . .
H23 H 0.0692 0.3511 -0.1103 0.034 Uiso 1 1 calc R . .
C24 C -0.1424(5) 0.4157(4) -0.1072(3) 0.0407(11) Uani 1 1 d . . .
H24 H -0.1954 0.3542 -0.1374 0.049 Uiso 1 1 calc R . .
C25 C -0.2236(5) 0.5094(4) -0.0793(3) 0.0411(11) Uani 1 1 d . . .
H25 H -0.3290 0.5103 -0.0918 0.049 Uiso 1 1 calc R . .
C26 C -0.1477(5) 0.5991(4) -0.0339(2) 0.0355(10) Uani 1 1 d . . .
H26 H -0.2024 0.6609 -0.0161 0.043 Uiso 1 1 calc R . .
C27 C 0.0118(4) 0.6005(3) -0.0133(2) 0.0257(8) Uani 1 1 d . . .
C28 C 0.0903(5) 0.6919(3) 0.0369(2) 0.0263(8) Uani 1 1 d . . .
H28 H 0.0363 0.7537 0.0564 0.032 Uiso 1 1 calc R . .
C29 C 0.2456(4) 0.6902(3) 0.05701(19) 0.0213(7) Uani 1 1 d . . .
H29 H 0.2946 0.7495 0.0913 0.026 Uiso 1 1 calc R . .
C30 C 0.3303(4) 0.5985(3) 0.02564(18) 0.0165(6) Uani 1 1 d . . .
S1B S 0.74841(10) 0.53579(7) -0.63272(5) 0.02048(18) Uani 1 1 d . . .
S2B S 0.87141(11) 0.40622(8) -0.77046(5) 0.0271(2) Uani 1 1 d . . .
S3B S 0.96465(12) 0.65662(8) -0.80346(6) 0.0294(2) Uani 1 1 d . . .
S4B S 0.80147(10) 0.74413(7) -0.66027(5) 0.01962(18) Uani 1 1 d . . .
S5B S 0.62689(10) 0.85389(7) -0.50201(4) 0.01787(17) Uani 1 1 d . B .
S6B S 0.58786(11) 0.64003(7) -0.48187(5) 0.02176(19) Uani 1 1 d . B .
O1B O 0.5644(3) 0.9558(2) -0.28806(13) 0.0184(5) Uani 1 1 d . . .
O2B O 0.6329(3) 0.7266(2) -0.29737(13) 0.0205(5) Uani 1 1 d . B .
C1B C 0.7272(4) 0.6720(3) -0.60329(19) 0.0186(7) Uani 1 1 d . B .
C2B C 0.8381(4) 0.5355(3) -0.7153(2) 0.0200(7) Uani 1 1 d . B .
C3B C 1.0388(18) 0.4313(12) -0.8125(10) 0.032(5) Uani 0.307(17) 1 d P B 3
H3B1 H 1.1219 0.4587 -0.7753 0.038 Uiso 0.307(17) 1 calc PR B 3
H3B2 H 1.0710 0.3650 -0.8464 0.038 Uiso 0.307(17) 1 calc PR B 3
C4B C 1.012(3) 0.5138(14) -0.8553(10) 0.026(4) Uani 0.307(17) 1 d P B 3
H4B1 H 0.9271 0.4844 -0.8912 0.031 Uiso 0.307(17) 1 calc PR B 3
H4B2 H 1.1050 0.5183 -0.8832 0.031 Uiso 0.307(17) 1 calc PR B 3
C3C C 0.9688(9) 0.4341(5) -0.8504(4) 0.029(2) Uani 0.693(17) 1 d P B 4
H3C1 H 1.0346 0.3754 -0.8725 0.035 Uiso 0.693(17) 1 calc PR B 4
H3C2 H 0.8895 0.4361 -0.8873 0.035 Uiso 0.693(17) 1 calc PR B 4
C4C C 1.0691(10) 0.5396(7) -0.8308(5) 0.0252(17) Uani 0.693(17) 1 d P B 4
H4C1 H 1.1295 0.5418 -0.8736 0.030 Uiso 0.693(17) 1 calc PR B 4
H4C2 H 1.1426 0.5398 -0.7910 0.030 Uiso 0.693(17) 1 calc PR B 4
C5B C 0.8677(4) 0.6330(3) -0.7275(2) 0.0219(7) Uani 1 1 d . B .
C6B C 0.6529(4) 0.7188(3) -0.53673(18) 0.0178(7) Uani 1 1 d . . .
C7B C 0.5507(4) 0.8466(3) -0.41825(18) 0.0182(7) Uani 1 1 d . . .
C8B C 0.5331(4) 0.7466(3) -0.40930(19) 0.0183(7) Uani 1 1 d . B .
C9B C 0.5089(4) 0.9514(3) -0.36168(18) 0.0180(7) Uani 1 1 d . B .
H9B1 H 0.5553 1.0120 -0.3757 0.022 Uiso 1 1 calc R . .
H9B2 H 0.3963 0.9566 -0.3619 0.022 Uiso 1 1 calc R . .
C10B C 0.4881(4) 0.7211(3) -0.33897(18) 0.0207(7) Uani 1 1 d . . .
H10C H 0.4174 0.7729 -0.3112 0.025 Uiso 1 1 calc R B .
H10D H 0.4372 0.6498 -0.3500 0.025 Uiso 1 1 calc R . .
C11B C 0.7244(4) 0.9746(3) -0.27100(18) 0.0161(6) Uani 1 1 d . . .
C12B C 0.8166(4) 1.0466(3) -0.3001(2) 0.0216(7) Uani 1 1 d . . .
H12B H 0.7722 1.0784 -0.3334 0.026 Uiso 1 1 calc R . .
C13B C 0.9709(4) 1.0684(3) -0.2787(2) 0.0258(8) Uani 1 1 d . . .
H13B H 1.0297 1.1179 -0.2958 0.031 Uiso 1 1 calc R . .
C14B C 1.0428(4) 1.0165(3) -0.2307(2) 0.0262(8) Uani 1 1 d . . .
C15B C 1.2072(5) 1.0303(4) -0.2126(2) 0.0375(10) Uani 1 1 d . . .
H15B H 1.2682 1.0789 -0.2297 0.045 Uiso 1 1 calc R . .
C16B C 1.2756(5) 0.9745(4) -0.1714(3) 0.0423(11) Uani 1 1 d . . .
H16B H 1.3829 0.9836 -0.1612 0.051 Uiso 1 1 calc R . .
C17B C 1.1838(5) 0.9021(4) -0.1437(3) 0.0390(10) Uani 1 1 d . . .
H17B H 1.2316 0.8644 -0.1149 0.047 Uiso 1 1 calc R . .
C18B C 1.0246(4) 0.8863(3) -0.1584(2) 0.0286(8) Uani 1 1 d . . .
H18B H 0.9663 0.8385 -0.1396 0.034 Uiso 1 1 calc R . .
C19B C 0.9498(4) 0.9433(3) -0.20251(18) 0.0196(7) Uani 1 1 d . . .
C20B C 0.7864(4) 0.9270(3) -0.22042(17) 0.0172(7) Uani 1 1 d . . .
C21B C 0.6849(4) 0.8620(3) -0.18315(18) 0.0161(6) Uani 1 1 d . B .
C22B C 0.6605(4) 0.9012(3) -0.10488(18) 0.0181(7) Uani 1 1 d . . .
C23B C 0.7247(4) 1.0029(3) -0.0609(2) 0.0217(7) Uani 1 1 d . . .
H23B H 0.7870 1.0452 -0.0829 0.026 Uiso 1 1 calc R . .
C24B C 0.6960(4) 1.0393(3) 0.0132(2) 0.0257(8) Uani 1 1 d . . .
H24B H 0.7402 1.1055 0.0411 0.031 Uiso 1 1 calc R . .
C25B C 0.6000(5) 0.9775(4) 0.0479(2) 0.0299(9) Uani 1 1 d . . .
H25B H 0.5794 1.0036 0.0981 0.036 Uiso 1 1 calc R . .
C26B C 0.5381(5) 0.8800(4) 0.0077(2) 0.0301(9) Uani 1 1 d . . .
H26B H 0.4760 0.8395 0.0310 0.036 Uiso 1 1 calc R . .
C27B C 0.5659(4) 0.8382(3) -0.06940(19) 0.0209(7) Uani 1 1 d . . .
C28B C 0.5012(5) 0.7367(3) -0.1116(2) 0.0263(8) Uani 1 1 d . . .
H28B H 0.4423 0.6943 -0.0884 0.032 Uiso 1 1 calc R . .
C29B C 0.5240(5) 0.7000(3) -0.1863(2) 0.0251(8) Uani 1 1 d . B .
H29B H 0.4804 0.6334 -0.2137 0.030 Uiso 1 1 calc R . .
C30B C 0.6148(4) 0.7645(3) -0.22143(18) 0.0191(7) Uani 1 1 d . . .
N1D N 0.7662(4) 0.8584(3) 0.2204(2) 0.0325(8) Uani 1 1 d . . .
N2D N 0.8780(4) 1.1600(3) 0.1876(2) 0.0327(8) Uani 1 1 d . . .
N3D N 0.1573(5) 1.1613(3) 0.58409(19) 0.0353(8) Uani 1 1 d . . .
N4D N 0.3444(5) 1.4638(3) 0.5675(2) 0.0449(10) Uani 1 1 d . . .
F1D F 0.3701(3) 1.03332(17) 0.45998(12) 0.0258(5) Uani 1 1 d . . .
F2D F 0.5493(3) 0.94347(16) 0.35041(12) 0.0254(5) Uani 1 1 d . . .
F3D F 0.6567(3) 1.28278(16) 0.30841(12) 0.0255(5) Uani 1 1 d . . .
F4D F 0.4761(3) 1.37213(16) 0.41589(12) 0.0250(5) Uani 1 1 d . . .
C1D C 0.4143(4) 1.2091(3) 0.44607(19) 0.0177(7) Uani 1 1 d . . .
C2D C 0.4373(4) 1.0964(3) 0.42260(19) 0.0195(7) Uani 1 1 d . . .
C3D C 0.5315(4) 1.0508(3) 0.36504(19) 0.0193(7) Uani 1 1 d . . .
C4D C 0.6132(4) 1.1070(3) 0.32179(19) 0.0184(7) Uani 1 1 d . . .
C5D C 0.5858(4) 1.2190(3) 0.3443(2) 0.0190(7) Uani 1 1 d . . .
C6D C 0.4936(4) 1.2658(3) 0.40209(19) 0.0187(7) Uani 1 1 d . . .
C7D C 0.7137(4) 1.0595(3) 0.26319(19) 0.0189(7) Uani 1 1 d . . .
C8D C 0.7397(4) 0.9477(3) 0.2410(2) 0.0241(8) Uani 1 1 d . . .
C9D C 0.8005(4) 1.1187(3) 0.2225(2) 0.0236(8) Uani 1 1 d . . .
C10D C 0.3270(4) 1.2590(3) 0.50912(19) 0.0208(7) Uani 1 1 d . . .
C11D C 0.2354(5) 1.2011(3) 0.5497(2) 0.0257(8) Uani 1 1 d . . .
C12D C 0.3347(5) 1.3722(3) 0.5403(2) 0.0273(8) Uani 1 1 d . . .
N1E N 0.3715(4) 0.9118(3) 0.18765(17) 0.0272(7) Uani 1 1 d . . .
N2E N 0.4085(5) 1.2282(3) 0.1761(2) 0.0369(8) Uani 1 1 d . . .
N3E N -0.3000(4) 1.1077(3) 0.54647(19) 0.0285(7) Uani 1 1 d . . .
N4E N -0.2387(5) 1.4243(3) 0.5402(2) 0.0364(8) Uani 1 1 d . . .
F1E F -0.0549(3) 1.01765(17) 0.42718(13) 0.0290(5) Uani 1 1 d . . .
F2E F 0.1386(3) 0.95797(17) 0.31776(12) 0.0266(5) Uani 1 1 d . . .
F3E F 0.1921(3) 1.31777(16) 0.30460(12) 0.0252(5) Uani 1 1 d . . .
F4E F 0.0006(3) 1.37697(17) 0.41428(13) 0.0280(5) Uani 1 1 d . . .
C1E C -0.0382(4) 1.2013(3) 0.42786(19) 0.0182(7) Uani 1 1 d . . .
C2E C 0.0066(4) 1.0938(3) 0.3981(2) 0.0200(7) Uani 1 1 d . . .
C3E C 0.1058(4) 1.0628(3) 0.3407(2) 0.0195(7) Uani 1 1 d . . .
C5E C 0.1320(4) 1.2424(3) 0.33438(19) 0.0179(7) Uani 1 1 d . . .
C6E C 0.0346(4) 1.2732(3) 0.3921(2) 0.0196(7) Uani 1 1 d . . .
C7E C 0.2784(4) 1.1023(3) 0.24458(19) 0.0196(7) Uani 1 1 d . . .
C9E C 0.3464(5) 1.1749(3) 0.2074(2) 0.0254(8) Uani 1 1 d . . .
C8E C 0.3240(4) 0.9954(3) 0.21429(19) 0.0222(7) Uani 1 1 d . . .
C4E C 0.1760(4) 1.1343(3) 0.30466(19) 0.0179(7) Uani 1 1 d . . .
C10E C -0.1443(4) 1.2330(3) 0.48549(19) 0.0200(7) Uani 1 1 d . . .
C11E C -0.2239(4) 1.1605(3) 0.5187(2) 0.0223(7) Uani 1 1 d . . .
C12E C -0.1917(4) 1.3405(3) 0.5141(2) 0.0249(8) Uani 1 1 d . . .
C1F C 0.8493(7) 0.4833(5) 0.7237(3) 0.0563(14) Uani 1 1 d . . .
H1F1 H 0.7933 0.4979 0.6828 0.068 Uiso 1 1 calc R . .
H1F2 H 0.7742 0.4786 0.7609 0.068 Uiso 1 1 calc R . .
Cl1F Cl 0.9888(3) 0.58882(15) 0.76213(11) 0.0836(5) Uani 1 1 d . . .
Cl2F Cl 0.9396(2) 0.35960(13) 0.69171(9) 0.0694(4) Uani 1 1 d . . .
C1G C 0.2054(9) 0.1177(7) 0.0164(5) 0.084(2) Uiso 1 1 d . C 5
H1G1 H 0.2720 0.1664 0.0548 0.101 Uiso 1 1 calc R C 5
H1G2 H 0.2705 0.0864 -0.0251 0.101 Uiso 1 1 calc R C 5
Cl1G Cl 0.1280(2) 0.01572(16) 0.05027(10) 0.0751(5) Uani 1 1 d . C 5
Cl2G Cl 0.0662(2) 0.19111(15) -0.01242(11) 0.0807(5) Uani 1 1 d . C 5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C2 95.43(18) . . ?
C5A S2 C2 96.9(4) . . ?
C2 S2 C5 101.4(3) . . ?
C1 S4 C3 95.4(2) . . ?
C6 S5 C7 95.34(17) . . ?
C6 S6 C8 96.06(17) . . ?
C11 O1 C9 112.9(3) . . ?
C30 O2 C10 118.5(3) . . ?
C6 C1 S4 122.5(3) . . ?
C6 C1 S1 121.8(3) . . ?
S4 C1 S1 115.7(2) . . ?
C3 C2 S1 116.9(3) . . ?
C3 C2 S2 127.1(3) . . ?
S1 C2 S2 116.1(2) . . ?
C2 C3 S4 116.2(3) . . ?
C2 C3 S3 126.7(3) . . ?
S4 C3 S3 116.1(3) . . ?
C2 C3 S3A 127.0(3) . . ?
S4 C3 S3A 112.9(3) . . ?
C3 S3 C4 97.6(4) . . ?
C5 C4 S3 113.0(10) . . ?
C5 C4 H4A 109.0 . . ?
S3 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
S3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 S2 124.5(8) . . ?
C4 C5 H5A 106.2 . . ?
S2 C5 H5A 106.2 . . ?
C4 C5 H5B 106.2 . . ?
S2 C5 H5B 106.2 . . ?
H5A C5 H5B 106.4 . . ?
C4A S3A C3 93.8(6) . . ?
C5A C4A S3A 100.9(10) . . ?
C5A C4A H4A1 111.6 . . ?
S3A C4A H4A1 111.6 . . ?
C5A C4A H4A2 111.6 . . ?
S3A C4A H4A2 111.6 . . ?
H4A1 C4A H4A2 109.4 . . ?
C4A C5A S2 108.9(9) . . ?
C4A C5A H5A1 109.9 . . ?
S2 C5A H5A1 109.9 . . ?
C4A C5A H5A2 109.9 . . ?
S2 C5A H5A2 109.9 . . ?
H5A1 C5A H5A2 108.3 . . ?
C1 C6 S6 121.2(3) . . ?
C1 C6 S5 123.5(3) . . ?
S6 C6 S5 115.2(2) . . ?
C8 C7 C9 124.9(3) . . ?
C8 C7 S5 116.7(3) . . ?
C9 C7 S5 118.1(3) . . ?
C7 C8 C10 126.1(3) . . ?
C7 C8 S6 116.5(3) . . ?
C10 C8 S6 117.4(3) . . ?
O1 C9 C7 107.0(3) . . ?
O1 C9 H9A 110.3 . . ?
C7 C9 H9A 110.3 . . ?
O1 C9 H9B 110.3 . . ?
C7 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
O2 C10 C8 111.9(3) . . ?
O2 C10 H10A 109.2 . . ?
C8 C10 H10A 109.2 . . ?
O2 C10 H10B 109.2 . . ?
C8 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C20 C11 C12 123.0(3) . . ?
C20 C11 O1 118.1(3) . . ?
C12 C11 O1 118.9(3) . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 121.9(4) . . ?
C15 C14 C19 118.7(4) . . ?
C13 C14 C19 119.5(3) . . ?
C16 C15 C14 121.7(4) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 118.4(3) . . ?
C14 C19 C20 119.2(3) . . ?
C18 C19 C20 122.3(3) . . ?
C11 C20 C19 118.1(3) . . ?
C11 C20 C21 120.4(3) . . ?
C19 C20 C21 121.5(3) . . ?
C30 C21 C22 118.7(3) . . ?
C30 C21 C20 120.2(3) . . ?
C22 C21 C20 121.1(3) . . ?
C23 C22 C21 121.8(4) . . ?
C23 C22 C27 118.6(3) . . ?
C21 C22 C27 119.7(3) . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 121.6(4) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C28 122.1(4) . . ?
C26 C27 C22 119.0(4) . . ?
C28 C27 C22 118.9(3) . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
O2 C30 C21 115.8(3) . . ?
O2 C30 C29 122.3(3) . . ?
C21 C30 C29 121.8(3) . . ?
C1B S1B C2B 95.70(17) . . ?
C3B S2B C2B 100.3(5) . . ?
C2B S2B C3C 101.8(2) . . ?
C4C S3B C5B 99.5(3) . . ?
C5B S3B C4B 99.9(5) . . ?
C1B S4B C5B 95.69(17) . . ?
C6B S5B C7B 95.79(17) . . ?
C6B S6B C8B 95.27(17) . . ?
C11B O1B C9B 118.7(3) . . ?
C30B O2B C10B 112.6(3) . . ?
C6B C1B S1B 120.5(3) . . ?
C6B C1B S4B 123.6(3) . . ?
S1B C1B S4B 115.9(2) . . ?
C5B C2B S1B 116.8(3) . . ?
C5B C2B S2B 130.5(3) . . ?
S1B C2B S2B 112.7(2) . . ?
C4B C3B S2B 110.4(13) . . ?
C4B C3B H3B1 109.6 . . ?
S2B C3B H3B1 109.6 . . ?
C4B C3B H3B2 109.6 . . ?
S2B C3B H3B2 109.6 . . ?
H3B1 C3B H3B2 108.1 . . ?
C3B C4B S3B 120.2(13) . . ?
C3B C4B H4B1 107.3 . . ?
S3B C4B H4B1 107.3 . . ?
C3B C4B H4B2 107.3 . . ?
S3B C4B H4B2 107.3 . . ?
H4B1 C4B H4B2 106.9 . . ?
C4C C3C S2B 114.1(5) . . ?
C4C C3C H3C1 108.7 . . ?
S2B C3C H3C1 108.7 . . ?
C4C C3C H3C2 108.7 . . ?
S2B C3C H3C2 108.7 . . ?
H3C1 C3C H3C2 107.6 . . ?
C3C C4C S3B 115.2(6) . . ?
C3C C4C H4C1 108.5 . . ?
S3B C4C H4C1 108.5 . . ?
C3C C4C H4C2 108.5 . . ?
S3B C4C H4C2 108.5 . . ?
H4C1 C4C H4C2 107.5 . . ?
C2B C5B S4B 115.9(3) . . ?
C2B C5B S3B 126.3(3) . . ?
S4B C5B S3B 117.8(2) . . ?
C1B C6B S5B 124.3(3) . . ?
C1B C6B S6B 120.1(3) . . ?
S5B C6B S6B 115.6(2) . . ?
C8B C7B C9B 125.8(3) . . ?
C8B C7B S5B 116.1(3) . . ?
C9B C7B S5B 118.2(3) . . ?
C7B C8B C10B 125.8(3) . . ?
C7B C8B S6B 117.2(3) . . ?
C10B C8B S6B 116.6(3) . . ?
O1B C9B C7B 111.2(3) . . ?
O1B C9B H9B1 109.4 . . ?
C7B C9B H9B1 109.4 . . ?
O1B C9B H9B2 109.4 . . ?
C7B C9B H9B2 109.4 . . ?
H9B1 C9B H9B2 108.0 . . ?
O2B C10B C8B 105.5(3) . . ?
O2B C10B H10C 110.6 . . ?
C8B C10B H10C 110.6 . . ?
O2B C10B H10D 110.6 . . ?
C8B C10B H10D 110.6 . . ?
H10C C10B H10D 108.8 . . ?
C20B C11B O1B 117.1(3) . . ?
C20B C11B C12B 121.7(3) . . ?
O1B C11B C12B 121.0(3) . . ?
C13B C12B C11B 119.5(3) . . ?
C13B C12B H12B 120.3 . . ?
C11B C12B H12B 120.3 . . ?
C12B C13B C14B 121.1(3) . . ?
C12B C13B H13B 119.5 . . ?
C14B C13B H13B 119.5 . . ?
C13B C14B C19B 119.0(3) . . ?
C13B C14B C15B 122.3(4) . . ?
C19B C14B C15B 118.6(4) . . ?
C16B C15B C14B 121.6(4) . . ?
C16B C15B H15B 119.2 . . ?
C14B C15B H15B 119.2 . . ?
C15B C16B C17B 119.8(4) . . ?
C15B C16B H16B 120.1 . . ?
C17B C16B H16B 120.1 . . ?
C18B C17B C16B 121.4(4) . . ?
C18B C17B H17B 119.3 . . ?
C16B C17B H17B 119.3 . . ?
C17B C18B C19B 120.0(4) . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C18B C19B C20B 121.5(3) . . ?
C18B C19B C14B 118.7(3) . . ?
C20B C19B C14B 119.8(3) . . ?
C11B C20B C19B 118.6(3) . . ?
C11B C20B C21B 121.5(3) . . ?
C19B C20B C21B 119.9(3) . . ?
C30B C21B C22B 118.2(3) . . ?
C30B C21B C20B 122.0(3) . . ?
C22B C21B C20B 119.9(3) . . ?
C23B C22B C27B 118.1(3) . . ?
C23B C22B C21B 122.2(3) . . ?
C27B C22B C21B 119.7(3) . . ?
C24B C23B C22B 120.9(3) . . ?
C24B C23B H23B 119.6 . . ?
C22B C23B H23B 119.6 . . ?
C23B C24B C25B 120.8(4) . . ?
C23B C24B H24B 119.6 . . ?
C25B C24B H24B 119.6 . . ?
C26B C25B C24B 119.7(3) . . ?
C26B C25B H25B 120.2 . . ?
C24B C25B H25B 120.2 . . ?
C25B C26B C27B 121.6(4) . . ?
C25B C26B H26B 119.2 . . ?
C27B C26B H26B 119.2 . . ?
C28B C27B C26B 121.8(3) . . ?
C28B C27B C22B 119.3(3) . . ?
C26B C27B C22B 118.9(3) . . ?
C29B C28B C27B 120.8(3) . . ?
C29B C28B H28B 119.6 . . ?
C27B C28B H28B 119.6 . . ?
C28B C29B C30B 119.4(3) . . ?
C28B C29B H29B 120.3 . . ?
C30B C29B H29B 120.3 . . ?
C21B C30B O2B 119.2(3) . . ?
C21B C30B C29B 122.5(3) . . ?
O2B C30B C29B 118.3(3) . . ?
C6D C1D C10D 123.9(3) . . ?
C6D C1D C2D 112.9(3) . . ?
C10D C1D C2D 123.2(3) . . ?
F1D C2D C3D 118.5(3) . . ?
F1D C2D C1D 119.1(3) . . ?
C3D C2D C1D 122.4(3) . . ?
F2D C3D C2D 116.7(3) . . ?
F2D C3D C4D 118.3(3) . . ?
C2D C3D C4D 125.0(3) . . ?
C3D C4D C7D 124.8(3) . . ?
C3D C4D C5D 112.1(3) . . ?
C7D C4D C5D 123.2(3) . . ?
F3D C5D C6D 117.7(3) . . ?
F3D C5D C4D 118.7(3) . . ?
C6D C5D C4D 123.5(3) . . ?
F4D C6D C5D 116.8(3) . . ?
F4D C6D C1D 119.2(3) . . ?
C5D C6D C1D 124.1(3) . . ?
C8D C7D C4D 122.7(3) . . ?
C8D C7D C9D 113.5(3) . . ?
C4D C7D C9D 123.8(3) . . ?
N1D C8D C7D 176.4(4) . . ?
N2D C9D C7D 174.7(4) . . ?
C12D C10D C1D 121.4(3) . . ?
C12D C10D C11D 114.4(3) . . ?
C1D C10D C11D 124.0(3) . . ?
N3D C11D C10D 175.3(4) . . ?
N4D C12D C10D 177.6(5) . . ?
C10E C1E C2E 123.9(3) . . ?
C10E C1E C6E 123.7(3) . . ?
C2E C1E C6E 112.5(3) . . ?
F1E C2E C3E 118.0(3) . . ?
F1E C2E C1E 118.2(3) . . ?
C3E C2E C1E 123.7(3) . . ?
F2E C3E C2E 117.7(3) . . ?
F2E C3E C4E 118.8(3) . . ?
C2E C3E C4E 123.6(3) . . ?
F3E C5E C6E 118.4(3) . . ?
F3E C5E C4E 118.4(3) . . ?
C6E C5E C4E 123.2(3) . . ?
F4E C6E C5E 117.5(3) . . ?
F4E C6E C1E 118.5(3) . . ?
C5E C6E C1E 124.0(3) . . ?
C8E C7E C4E 124.1(3) . . ?
C8E C7E C9E 112.5(3) . . ?
C4E C7E C9E 123.3(3) . . ?
N2E C9E C7E 175.4(4) . . ?
N1E C8E C7E 174.6(4) . . ?
C3E C4E C7E 123.8(3) . . ?
C3E C4E C5E 113.1(3) . . ?
C7E C4E C5E 123.2(3) . . ?
C1E C10E C11E 123.9(3) . . ?
C1E C10E C12E 123.7(3) . . ?
C11E C10E C12E 112.3(3) . . ?
N3E C11E C10E 173.7(4) . . ?
N4E C12E C10E 174.7(4) . . ?
Cl1F C1F Cl2F 111.0(3) . . ?
Cl1F C1F H1F1 109.4 . . ?
Cl2F C1F H1F1 109.4 . . ?
Cl1F C1F H1F2 109.4 . . ?
Cl2F C1F H1F2 109.4 . . ?
H1F1 C1F H1F2 108.0 . . ?
Cl2G C1G Cl1G 114.3(4) . . ?
Cl2G C1G H1G1 108.7 . . ?
Cl1G C1G H1G1 108.7 . . ?
Cl2G C1G H1G2 108.7 . . ?
Cl1G C1G H1G2 108.7 . . ?
H1G1 C1G H1G2 107.6 . . ?
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 C1 1.718(4) . ?
S1 C2 1.730(4) . ?
S2 C5A 1.741(11) . ?
S2 C2 1.756(4) . ?
S2 C5 1.831(10) . ?
S4 C1 1.716(4) . ?
S4 C3 1.738(4) . ?
S5 C6 1.734(4) . ?
S5 C7 1.742(3) . ?
S6 C6 1.726(4) . ?
S6 C8 1.730(4) . ?
O1 C11 1.410(4) . ?
O1 C9 1.436(4) . ?
O2 C30 1.387(4) . ?
O2 C10 1.440(4) . ?
C1 C6 1.396(5) . ?
C2 C3 1.356(6) . ?
C3 S3 1.744(4) . ?
C3 S3A 1.852(6) . ?
S3 C4 1.890(11) . ?
C4 C5 1.296(17) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
S3A C4A 1.796(17) . ?
C4A C5A 1.67(2) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C7 C8 1.366(5) . ?
C7 C9 1.504(5) . ?
C8 C10 1.508(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C20 1.367(5) . ?
C11 C12 1.410(5) . ?
C12 C13 1.359(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.418(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.417(5) . ?
C14 C19 1.425(5) . ?
C15 C16 1.356(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.405(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.425(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.437(5) . ?
C20 C21 1.497(5) . ?
C21 C30 1.392(5) . ?
C21 C22 1.434(5) . ?
C22 C23 1.418(6) . ?
C22 C27 1.439(6) . ?
C23 C24 1.395(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.404(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.362(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.412(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.422(6) . ?
C28 C29 1.380(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.410(5) . ?
C29 H29 0.9300 . ?
S1B C1B 1.718(4) . ?
S1B C2B 1.742(4) . ?
S2B C3B 1.709(13) . ?
S2B C2B 1.745(4) . ?
S2B C3C 1.846(6) . ?
S3B C4C 1.754(7) . ?
S3B C5B 1.756(4) . ?
S3B C4B 1.901(16) . ?
S4B C1B 1.723(4) . ?
S4B C5B 1.752(4) . ?
S5B C6B 1.718(4) . ?
S5B C7B 1.740(3) . ?
S6B C6B 1.729(4) . ?
S6B C8B 1.734(4) . ?
O1B C11B 1.396(4) . ?
O1B C9B 1.442(4) . ?
O2B C30B 1.386(4) . ?
O2B C10B 1.443(4) . ?
C1B C6B 1.404(5) . ?
C2B C5B 1.365(5) . ?
C3B C4B 1.54(2) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C3C C4C 1.532(11) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
C4C H4C1 0.9700 . ?
C4C H4C2 0.9700 . ?
C7B C8B 1.359(5) . ?
C7B C9B 1.532(5) . ?
C8B C10B 1.505(5) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B C20B 1.387(5) . ?
C11B C12B 1.425(5) . ?
C12B C13B 1.367(5) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.421(6) . ?
C13B H13B 0.9300 . ?
C14B C19B 1.431(5) . ?
C14B C15B 1.434(5) . ?
C15B C16B 1.348(7) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.413(7) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.380(6) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.424(5) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.425(5) . ?
C20B C21B 1.499(4) . ?
C21B C30B 1.371(5) . ?
C21B C22B 1.437(4) . ?
C22B C23B 1.425(5) . ?
C22B C27B 1.427(5) . ?
C23B C24B 1.370(5) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.415(6) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.355(6) . ?
C25B H25B 0.9300 . ?
C26B C27B 1.426(5) . ?
C26B H26B 0.9300 . ?
C27B C28B 1.414(5) . ?
C28B C29B 1.369(5) . ?
C28B H28B 0.9300 . ?
C29B C30B 1.420(5) . ?
C29B H29B 0.9300 . ?
N1D C8D 1.149(5) . ?
N2D C9D 1.157(5) . ?
N3D C11D 1.142(5) . ?
N4D C12D 1.153(5) . ?
F1D C2D 1.340(4) . ?
F2D C3D 1.359(4) . ?
F3D C5D 1.340(4) . ?
F4D C6D 1.348(4) . ?
C1D C6D 1.417(5) . ?
C1D C10D 1.421(5) . ?
C1D C2D 1.429(5) . ?
C2D C3D 1.372(5) . ?
C3D C4D 1.412(5) . ?
C4D C7D 1.424(5) . ?
C4D C5D 1.428(5) . ?
C5D C6D 1.367(5) . ?
C7D C8D 1.424(5) . ?
C7D C9D 1.424(5) . ?
C10D C12D 1.419(5) . ?
C10D C11D 1.433(5) . ?
N1E C8E 1.156(5) . ?
N2E C9E 1.148(5) . ?
N3E C11E 1.158(5) . ?
N4E C12E 1.155(5) . ?
F1E C2E 1.351(4) . ?
F2E C3E 1.352(4) . ?
F3E C5E 1.347(4) . ?
F4E C6E 1.341(4) . ?
C1E C10E 1.407(5) . ?
C1E C2E 1.423(5) . ?
C1E C6E 1.425(5) . ?
C2E C3E 1.364(5) . ?
C3E C4E 1.416(5) . ?
C5E C6E 1.359(5) . ?
C5E C4E 1.427(5) . ?
C7E C8E 1.419(5) . ?
C7E C4E 1.420(5) . ?
C7E C9E 1.434(5) . ?
C10E C11E 1.425(5) . ?
C10E C12E 1.429(5) . ?
C1F Cl1F 1.755(6) . ?
C1F Cl2F 1.768(6) . ?
C1F H1F1 0.9700 . ?
C1F H1F2 0.9700 . ?
C1G Cl2G 1.734(8) . ?
C1G Cl1G 1.736(8) . ?
C1G H1G1 0.9700 . ?
C1G H1G2 0.9700 . ?
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
C3 S4 C1 C6 -172.5(3) . . . . ?
C3 S4 C1 S1 6.2(3) . . . . ?
C2 S1 C1 C6 174.0(3) . . . . ?
C2 S1 C1 S4 -4.7(3) . . . . ?
C1 S1 C2 C3 0.6(4) . . . . ?
C1 S1 C2 S2 -179.9(3) . . . . ?
C5A S2 C2 C3 26.1(7) . . . . ?
C5 S2 C2 C3 -2.0(7) . . . . ?
C5A S2 C2 S1 -153.3(6) . . . . ?
C5 S2 C2 S1 178.6(5) . . . . ?
S1 C2 C3 S4 3.6(6) . . . . ?
S2 C2 C3 S4 -175.8(3) . . . . ?
S1 C2 C3 S3 -164.5(4) . . . . ?
S2 C2 C3 S3 16.1(8) . . . . ?
S1 C2 C3 S3A 159.5(4) . . . . ?
S2 C2 C3 S3A -19.9(8) . . . . ?
C1 S4 C3 C2 -5.8(5) . . . . ?
C1 S4 C3 S3 163.6(3) . . . . ?
C1 S4 C3 S3A -165.1(3) . . . . ?
C2 C3 S3 C4 -37.8(8) . . . . ?
S4 C3 S3 C4 154.2(6) . . . . ?
S3A C3 S3 C4 63.8(6) . . . . ?
C3 S3 C4 C5 57.8(12) . . . . ?
S3 C4 C5 S2 -59.8(17) . . . . ?
C5A S2 C5 C4 -55.1(14) . . . . ?
C2 S2 C5 C4 28.3(14) . . . . ?
C2 C3 S3A C4A 37.6(8) . . . . ?
S4 C3 S3A C4A -165.8(6) . . . . ?
S3 C3 S3A C4A -62.9(6) . . . . ?
C3 S3A C4A C5A -65.1(9) . . . . ?
S3A C4A C5A S2 92.6(11) . . . . ?
C2 S2 C5A C4A -60.9(10) . . . . ?
C5 S2 C5A C4A 40.2(10) . . . . ?
S4 C1 C6 S6 178.6(2) . . . . ?
S1 C1 C6 S6 0.0(4) . . . . ?
S4 C1 C6 S5 2.3(4) . . . . ?
S1 C1 C6 S5 -176.3(2) . . . . ?
C8 S6 C6 C1 -172.8(3) . . . . ?
C8 S6 C6 S5 3.8(2) . . . . ?
C7 S5 C6 C1 172.7(3) . . . . ?
C7 S5 C6 S6 -3.8(2) . . . . ?
C6 S5 C7 C8 2.3(3) . . . . ?
C6 S5 C7 C9 -172.6(3) . . . . ?
C9 C7 C8 C10 -5.4(5) . . . . ?
S5 C7 C8 C10 -179.9(3) . . . . ?
C9 C7 C8 S6 174.5(3) . . . . ?
S5 C7 C8 S6 0.0(4) . . . . ?
C6 S6 C8 C7 -2.2(3) . . . . ?
C6 S6 C8 C10 177.6(3) . . . . ?
C11 O1 C9 C7 143.8(3) . . . . ?
C8 C7 C9 O1 -83.6(4) . . . . ?
S5 C7 C9 O1 90.9(3) . . . . ?
C30 O2 C10 C8 68.7(4) . . . . ?
C7 C8 C10 O2 45.9(5) . . . . ?
S6 C8 C10 O2 -134.0(3) . . . . ?
C9 O1 C11 C20 -120.7(3) . . . . ?
C9 O1 C11 C12 61.5(4) . . . . ?
C20 C11 C12 C13 3.1(6) . . . . ?
O1 C11 C12 C13 -179.3(3) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C12 C13 C14 C15 175.8(4) . . . . ?
C12 C13 C14 C19 -2.6(6) . . . . ?
C13 C14 C15 C16 -178.2(4) . . . . ?
C19 C14 C15 C16 0.2(6) . . . . ?
C14 C15 C16 C17 -1.1(6) . . . . ?
C15 C16 C17 C18 1.4(6) . . . . ?
C16 C17 C18 C19 -0.9(6) . . . . ?
C15 C14 C19 C18 0.4(5) . . . . ?
C13 C14 C19 C18 178.8(3) . . . . ?
C15 C14 C19 C20 -176.2(3) . . . . ?
C13 C14 C19 C20 2.2(5) . . . . ?
C17 C18 C19 C14 -0.1(5) . . . . ?
C17 C18 C19 C20 176.4(3) . . . . ?
C12 C11 C20 C19 -3.4(5) . . . . ?
O1 C11 C20 C19 179.0(3) . . . . ?
C12 C11 C20 C21 178.5(3) . . . . ?
O1 C11 C20 C21 0.9(5) . . . . ?
C14 C19 C20 C11 0.6(5) . . . . ?
C18 C19 C20 C11 -175.8(3) . . . . ?
C14 C19 C20 C21 178.8(3) . . . . ?
C18 C19 C20 C21 2.3(5) . . . . ?
C11 C20 C21 C30 64.3(4) . . . . ?
C19 C20 C21 C30 -113.8(4) . . . . ?
C11 C20 C21 C22 -116.2(4) . . . . ?
C19 C20 C21 C22 65.7(4) . . . . ?
C30 C21 C22 C23 -176.9(3) . . . . ?
C20 C21 C22 C23 3.6(5) . . . . ?
C30 C21 C22 C27 2.0(5) . . . . ?
C20 C21 C22 C27 -177.5(3) . . . . ?
C21 C22 C23 C24 179.3(4) . . . . ?
C27 C22 C23 C24 0.3(6) . . . . ?
C22 C23 C24 C25 1.4(7) . . . . ?
C23 C24 C25 C26 -1.3(7) . . . . ?
C24 C25 C26 C27 -0.5(7) . . . . ?
C25 C26 C27 C28 -176.9(4) . . . . ?
C25 C26 C27 C22 2.3(6) . . . . ?
C23 C22 C27 C26 -2.1(5) . . . . ?
C21 C22 C27 C26 178.9(4) . . . . ?
C23 C22 C27 C28 177.0(3) . . . . ?
C21 C22 C27 C28 -1.9(5) . . . . ?
C26 C27 C28 C29 178.8(4) . . . . ?
C22 C27 C28 C29 -0.3(5) . . . . ?
C27 C28 C29 C30 2.4(5) . . . . ?
C10 O2 C30 C21 -153.1(3) . . . . ?
C10 O2 C30 C29 30.1(4) . . . . ?
C22 C21 C30 O2 -176.8(3) . . . . ?
C20 C21 C30 O2 2.7(5) . . . . ?
C22 C21 C30 C29 0.1(5) . . . . ?
C20 C21 C30 C29 179.6(3) . . . . ?
C28 C29 C30 O2 174.4(3) . . . . ?
C28 C29 C30 C21 -2.3(5) . . . . ?
C2B S1B C1B C6B 178.0(3) . . . . ?
C2B S1B C1B S4B -1.9(2) . . . . ?
C5B S4B C1B C6B -179.3(3) . . . . ?
C5B S4B C1B S1B 0.5(2) . . . . ?
C1B S1B C2B C5B 3.0(3) . . . . ?
C1B S1B C2B S2B -175.6(2) . . . . ?
C3B S2B C2B C5B 33.5(8) . . . . ?
C3C S2B C2B C5B 2.8(5) . . . . ?
C3B S2B C2B S1B -148.2(7) . . . . ?
C3C S2B C2B S1B -178.9(3) . . . . ?
C2B S2B C3B C4B -58.2(15) . . . . ?
C3C S2B C3B C4B 37.5(12) . . . . ?
S2B C3B C4B S3B 65(2) . . . . ?
C4C S3B C4B C3B 60.9(19) . . . . ?
C5B S3B C4B C3B -29.8(19) . . . . ?
C3B S2B C3C C4C -58.2(11) . . . . ?
C2B S2B C3C C4C 32.1(7) . . . . ?
S2B C3C C4C S3B -68.0(9) . . . . ?
C5B S3B C4C C3C 58.1(7) . . . . ?
C4B S3B C4C C3C -34.9(15) . . . . ?
S1B C2B C5B S4B -3.2(4) . . . . ?
S2B C2B C5B S4B 175.1(2) . . . . ?
S1B C2B C5B S3B 176.8(2) . . . . ?
S2B C2B C5B S3B -4.9(5) . . . . ?
C1B S4B C5B C2B 1.6(3) . . . . ?
C1B S4B C5B S3B -178.4(2) . . . . ?
C4C S3B C5B C2B -22.1(5) . . . . ?
C4B S3B C5B C2B -1.1(9) . . . . ?
C4C S3B C5B S4B 157.9(4) . . . . ?
C4B S3B C5B S4B 178.9(8) . . . . ?
S1B C1B C6B S5B 179.5(2) . . . . ?
S4B C1B C6B S5B -0.7(4) . . . . ?
S1B C1B C6B S6B 2.3(4) . . . . ?
S4B C1B C6B S6B -177.9(2) . . . . ?
C7B S5B C6B C1B -173.9(3) . . . . ?
C7B S5B C6B S6B 3.5(2) . . . . ?
C8B S6B C6B C1B 173.9(3) . . . . ?
C8B S6B C6B S5B -3.5(2) . . . . ?
C6B S5B C7B C8B -2.0(3) . . . . ?
C6B S5B C7B C9B 178.3(3) . . . . ?
C9B C7B C8B C10B -8.0(6) . . . . ?
S5B C7B C8B C10B 172.3(3) . . . . ?
C9B C7B C8B S6B 179.6(3) . . . . ?
S5B C7B C8B S6B -0.1(4) . . . . ?
C6B S6B C8B C7B 2.2(3) . . . . ?
C6B S6B C8B C10B -171.0(3) . . . . ?
C11B O1B C9B C7B 73.7(4) . . . . ?
C8B C7B C9B O1B 45.3(5) . . . . ?
S5B C7B C9B O1B -135.0(3) . . . . ?
C30B O2B C10B C8B 146.1(3) . . . . ?
C7B C8B C10B O2B -86.5(4) . . . . ?
S6B C8B C10B O2B 86.0(3) . . . . ?
C9B O1B C11B C20B -147.7(3) . . . . ?
C9B O1B C11B C12B 37.0(4) . . . . ?
C20B C11B C12B C13B 0.9(5) . . . . ?
O1B C11B C12B C13B 176.0(3) . . . . ?
C11B C12B C13B C14B 3.1(5) . . . . ?
C12B C13B C14B C19B -2.2(5) . . . . ?
C12B C13B C14B C15B 174.2(4) . . . . ?
C13B C14B C15B C16B -175.1(4) . . . . ?
C19B C14B C15B C16B 1.4(6) . . . . ?
C14B C15B C16B C17B -1.3(7) . . . . ?
C15B C16B C17B C18B 0.5(7) . . . . ?
C16B C17B C18B C19B 0.2(6) . . . . ?
C17B C18B C19B C20B 178.4(4) . . . . ?
C17B C18B C19B C14B -0.1(6) . . . . ?
C13B C14B C19B C18B 175.9(3) . . . . ?
C15B C14B C19B C18B -0.7(5) . . . . ?
C13B C14B C19B C20B -2.6(5) . . . . ?
C15B C14B C19B C20B -179.2(3) . . . . ?
O1B C11B C20B C19B 179.1(3) . . . . ?
C12B C11B C20B C19B -5.7(5) . . . . ?
O1B C11B C20B C21B -2.6(5) . . . . ?
C12B C11B C20B C21B 172.6(3) . . . . ?
C18B C19B C20B C11B -172.1(3) . . . . ?
C14B C19B C20B C11B 6.4(5) . . . . ?
C18B C19B C20B C21B 9.7(5) . . . . ?
C14B C19B C20B C21B -171.9(3) . . . . ?
C11B C20B C21B C30B 68.8(5) . . . . ?
C19B C20B C21B C30B -113.0(4) . . . . ?
C11B C20B C21B C22B -112.0(4) . . . . ?
C19B C20B C21B C22B 66.3(4) . . . . ?
C30B C21B C22B C23B -178.1(3) . . . . ?
C20B C21B C22B C23B 2.6(5) . . . . ?
C30B C21B C22B C27B 0.4(5) . . . . ?
C20B C21B C22B C27B -178.9(3) . . . . ?
C27B C22B C23B C24B -0.2(5) . . . . ?
C21B C22B C23B C24B 178.3(3) . . . . ?
C22B C23B C24B C25B -0.9(6) . . . . ?
C23B C24B C25B C26B 1.4(6) . . . . ?
C24B C25B C26B C27B -0.7(6) . . . . ?
C25B C26B C27B C28B -179.8(4) . . . . ?
C25B C26B C27B C22B -0.4(6) . . . . ?
C23B C22B C27B C28B -179.8(3) . . . . ?
C21B C22B C27B C28B 1.7(5) . . . . ?
C23B C22B C27B C26B 0.9(5) . . . . ?
C21B C22B C27B C26B -177.7(3) . . . . ?
C26B C27B C28B C29B 177.2(4) . . . . ?
C22B C27B C28B C29B -2.1(6) . . . . ?
C27B C28B C29B C30B 0.4(6) . . . . ?
C22B C21B C30B O2B 178.1(3) . . . . ?
C20B C21B C30B O2B -2.6(5) . . . . ?
C22B C21B C30B C29B -2.1(5) . . . . ?
C20B C21B C30B C29B 177.2(3) . . . . ?
C10B O2B C30B C21B -113.4(4) . . . . ?
C10B O2B C30B C29B 66.8(4) . . . . ?
C28B C29B C30B C21B 1.8(6) . . . . ?
C28B C29B C30B O2B -178.4(3) . . . . ?
C6D C1D C2D F1D 179.3(3) . . . . ?
C10D C1D C2D F1D 2.1(5) . . . . ?
C6D C1D C2D C3D 2.2(5) . . . . ?
C10D C1D C2D C3D -175.0(3) . . . . ?
F1D C2D C3D F2D 0.0(5) . . . . ?
C1D C2D C3D F2D 177.1(3) . . . . ?
F1D C2D C3D C4D -178.4(3) . . . . ?
C1D C2D C3D C4D -1.3(5) . . . . ?
F2D C3D C4D C7D 0.2(5) . . . . ?
C2D C3D C4D C7D 178.5(3) . . . . ?
F2D C3D C4D C5D -178.8(3) . . . . ?
C2D C3D C4D C5D -0.5(5) . . . . ?
C3D C4D C5D F3D 179.6(3) . . . . ?
C7D C4D C5D F3D 0.6(5) . . . . ?
C3D C4D C5D C6D 1.2(5) . . . . ?
C7D C4D C5D C6D -177.8(3) . . . . ?
F3D C5D C6D F4D 2.9(5) . . . . ?
C4D C5D C6D F4D -178.7(3) . . . . ?
F3D C5D C6D C1D -178.6(3) . . . . ?
C4D C5D C6D C1D -0.2(5) . . . . ?
C10D C1D C6D F4D -6.0(5) . . . . ?
C2D C1D C6D F4D 176.9(3) . . . . ?
C10D C1D C6D C5D 175.6(3) . . . . ?
C2D C1D C6D C5D -1.5(5) . . . . ?
C3D C4D C7D C8D 1.3(5) . . . . ?
C5D C4D C7D C8D -179.8(3) . . . . ?
C3D C4D C7D C9D -177.0(3) . . . . ?
C5D C4D C7D C9D 1.9(5) . . . . ?
C6D C1D C10D C12D -10.8(5) . . . . ?
C2D C1D C10D C12D 166.0(3) . . . . ?
C6D C1D C10D C11D 174.2(3) . . . . ?
C2D C1D C10D C11D -8.9(5) . . . . ?
C10E C1E C2E F1E -0.6(5) . . . . ?
C6E C1E C2E F1E -179.8(3) . . . . ?
C10E C1E C2E C3E 178.0(3) . . . . ?
C6E C1E C2E C3E -1.2(5) . . . . ?
F1E C2E C3E F2E -1.4(5) . . . . ?
C1E C2E C3E F2E -179.9(3) . . . . ?
F1E C2E C3E C4E 179.0(3) . . . . ?
C1E C2E C3E C4E 0.4(5) . . . . ?
F3E C5E C6E F4E 2.0(5) . . . . ?
C4E C5E C6E F4E -179.2(3) . . . . ?
F3E C5E C6E C1E 179.2(3) . . . . ?
C4E C5E C6E C1E -2.0(5) . . . . ?
C10E C1E C6E F4E -0.1(5) . . . . ?
C2E C1E C6E F4E 179.1(3) . . . . ?
C10E C1E C6E C5E -177.2(3) . . . . ?
C2E C1E C6E C5E 2.0(5) . . . . ?
F2E C3E C4E C7E 0.8(5) . . . . ?
C2E C3E C4E C7E -179.5(3) . . . . ?
F2E C3E C4E C5E -179.8(3) . . . . ?
C2E C3E C4E C5E -0.2(5) . . . . ?
C8E C7E C4E C3E -0.9(5) . . . . ?
C9E C7E C4E C3E 178.7(3) . . . . ?
C8E C7E C4E C5E 179.8(3) . . . . ?
C9E C7E C4E C5E -0.6(5) . . . . ?
F3E C5E C4E C3E 179.7(3) . . . . ?
C6E C5E C4E C3E 0.9(5) . . . . ?
F3E C5E C4E C7E -0.9(5) . . . . ?
C6E C5E C4E C7E -179.7(3) . . . . ?
C2E C1E C10E C11E -2.7(5) . . . . ?
C6E C1E C10E C11E 176.4(3) . . . . ?
C2E C1E C10E C12E -178.5(3) . . . . ?
C6E C1E C10E C12E 0.6(5) . . . . ?
