#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/54/1515470.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_1515470
loop_
_publ_author_name
'Zhang, Fan'
'Götz, Günther'
'Mena-Osteritz, Elena'
'Weil, Matthias'
'Sarkar, Biprajit'
'Kaim, Wolfgang'
'Bäuerle, Peter'
_publ_section_title
;
 Molecular and electronic structure of cyclo[10]thiophene in various
 oxidation states: polaron pair vs. bipolaron
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              781
_journal_paper_doi               10.1039/c0sc00560f
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C72 H84 S10, C3.47 Cl4.19, 2(C H Cl3)'
_chemical_formula_sum            'C77.5 H86 Cl10.2 S10'
_chemical_formula_weight         1699.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                93.282(2)
_cell_angle_beta                 107.469(2)
_cell_angle_gamma                106.870(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0629(4)
_cell_length_b                   13.6610(5)
_cell_length_c                   15.0564(6)
_cell_measurement_reflns_used    3689
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.270
_cell_measurement_theta_min      2.325
_cell_volume                     2050.98(14)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        SAINT
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'ω and φ-scans'
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19882
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         2.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.9504
_exptl_absorpt_correction_T_min  0.8931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2008)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular fragment'
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.693
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.102
_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     477
_refine_ls_number_reflns         5618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0845P)²+13.4099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2188
_reflns_number_gt                3702
_reflns_number_total             5618
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0sc00560f.txt
_cod_data_source_block           cyclothiophene[10]
_cod_original_cell_volume        2050.98(13)
_cod_original_formula_sum        'C77.50 H86 Cl10.20 S10'
_cod_database_code               1515470
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 1.34731(18) 0.73598(14) 0.39903(13) 0.0277(5) Uani 1 1 d .
C1A C 1.4840(7) 0.8443(5) 0.4599(5) 0.0252(17) Uani 1 1 d .
C1B C 1.5099(7) 0.9117(5) 0.3991(5) 0.0289(18) Uani 1 1 d .
H1B H 1.5803 0.9739 0.4177 0.035 Uiso 1 1 calc R
C1C C 1.4211(7) 0.8790(6) 0.3062(5) 0.0288(18) Uani 1 1 d .
H1C H 1.4274 0.9170 0.2575 0.035 Uiso 1 1 calc R
C1D C 1.3244(7) 0.7854(6) 0.2945(5) 0.0277(17) Uani 1 1 d .
S2 S 1.06423(18) 0.65318(14) 0.22258(12) 0.0264(5) Uani 1 1 d .
C2A C 1.2123(7) 0.7285(5) 0.2103(5) 0.0278(17) Uani 1 1 d .
C2B C 1.2007(7) 0.7245(6) 0.1177(5) 0.0299(18) Uani 1 1 d .
H2B H 1.2695 0.7610 0.0970 0.036 Uiso 1 1 calc R
C2C C 1.0761(7) 0.6607(5) 0.0562(5) 0.0282(18) Uani 1 1 d .
H2C H 1.0543 0.6508 -0.0091 0.034 Uiso 1 1 calc R
C2D C 0.9897(7) 0.6145(5) 0.1017(5) 0.0254(17) Uani 1 1 d .
S3 S 0.81266(18) 0.44832(14) 0.13687(13) 0.0277(5) Uani 1 1 d .
C3A C 0.8549(7) 0.5388(6) 0.0662(5) 0.0256(17) Uani 1 1 d .
C3B C 0.7518(7) 0.5281(6) -0.0150(5) 0.0286(18) Uani 1 1 d .
C3C C 0.6328(7) 0.4427(6) -0.0204(5) 0.0265(17) Uani 1 1 d .
C3D C 0.6517(7) 0.3959(5) 0.0576(5) 0.0259(17) Uani 1 1 d .
C31 C 0.7581(8) 0.5976(6) -0.0876(5) 0.0320(18) Uani 1 1 d .
H31A H 0.8219 0.6651 -0.0569 0.038 Uiso 1 1 calc R
H31B H 0.6711 0.6063 -0.1138 0.038 Uiso 1 1 calc R
C32 C 0.7982(9) 0.5591(6) -0.1688(5) 0.039(2) Uani 1 1 d .
H32A H 0.8798 0.5421 -0.1429 0.047 Uiso 1 1 calc R
H32B H 0.7284 0.4963 -0.2054 0.047 Uiso 1 1 calc R
C33 C 0.8204(13) 0.6383(9) -0.2333(7) 0.079(4) Uani 1 1 d .
H33A H 0.7366 0.6508 -0.2628 0.095 Uiso 1 1 calc R
H33B H 0.8842 0.7029 -0.1954 0.095 Uiso 1 1 calc R
C34 C 0.8705(14) 0.6078(10) -0.3085(8) 0.094(4) Uani 1 1 d .
H34A H 0.9519 0.5927 -0.2803 0.141 Uiso 1 1 calc R
H34B H 0.8875 0.6637 -0.3437 0.141 Uiso 1 1 calc R
H34C H 0.8044 0.5475 -0.3500 0.141 Uiso 1 1 calc R
C35 C 0.5002(7) 0.4186(6) -0.0980(5) 0.0316(18) Uani 1 1 d .
H35A H 0.4952 0.4821 -0.1223 0.038 Uiso 1 1 calc R
H35B H 0.4294 0.3966 -0.0708 0.038 Uiso 1 1 calc R
C36 C 0.4729(7) 0.3357(6) -0.1807(5) 0.0333(19) Uani 1 1 d .
H36A H 0.5430 0.3563 -0.2088 0.040 Uiso 1 1 calc R
H36B H 0.4739 0.2708 -0.1581 0.040 Uiso 1 1 calc R
C37 C 0.3388(8) 0.3207(7) -0.2543(6) 0.047(2) Uani 1 1 d .
H37A H 0.2700 0.3053 -0.2249 0.056 Uiso 1 1 calc R
H37B H 0.3404 0.3846 -0.2797 0.056 Uiso 1 1 calc R
C38 C 0.3048(10) 0.2362(10) -0.3320(8) 0.084(4) Uani 1 1 d .
H38A H 0.3740 0.2501 -0.3602 0.126 Uiso 1 1 calc R
H38B H 0.2213 0.2314 -0.3786 0.126 Uiso 1 1 calc R
H38C H 0.2971 0.1719 -0.3078 0.126 Uiso 1 1 calc R
S4 S 0.58082(17) 0.32233(14) 0.20717(13) 0.0265(5) Uani 1 1 d .
C4A C 0.5572(7) 0.3170(6) 0.0873(5) 0.0282(18) Uani 1 1 d .
C4B C 0.4476(7) 0.2339(6) 0.0378(5) 0.0302(18) Uani 1 1 d .
H4B H 0.4173 0.2182 -0.0276 0.036 Uiso 1 1 calc R
C4C C 0.3851(8) 0.1748(6) 0.0942(6) 0.037(2) Uani 1 1 d .
H4C H 0.3096 0.1164 0.0696 0.045 Uiso 1 1 calc R
C4D C 0.4460(7) 0.2111(5) 0.1897(5) 0.0273(17) Uani 1 1 d .
S5 S 0.55511(17) 0.20293(14) 0.37572(13) 0.0275(5) Uani 1 1 d .
C5A C 0.4194(7) 0.1718(5) 0.2722(5) 0.0266(17) Uani 1 1 d .
C5B C 0.3025(7) 0.1192(5) 0.2869(5) 0.0258(17) Uani 1 1 d .
C5C C 0.3216(7) 0.1072(6) 0.3825(5) 0.0298(18) Uani 1 1 d .
C5D C 0.4532(7) 0.1494(5) 0.4403(5) 0.0274(17) Uani 1 1 d .
C51 C 0.1688(7) 0.0787(6) 0.2091(5) 0.0318(18) Uani 1 1 d .
H51A H 0.1672 0.1245 0.1622 0.038 Uiso 1 1 calc R
H51B H 0.0990 0.0803 0.2352 0.038 Uiso 1 1 calc R
C52 C 0.1376(8) -0.0315(6) 0.1609(6) 0.041(2) Uani 1 1 d .
H52A H 0.1936 -0.0297 0.1218 0.049 Uiso 1 1 calc R
H52B H 0.1615 -0.0734 0.2090 0.049 Uiso 1 1 calc R
C53 C -0.0075(8) -0.0837(7) 0.1001(7) 0.053(3) Uani 1 1 d .
H53A H -0.0143 -0.1436 0.0588 0.064 Uiso 1 1 calc R
H53B H -0.0385 -0.0360 0.0611 0.064 Uiso 1 1 calc R
C54 C -0.0970(9) -0.1181(8) 0.1611(8) 0.075(4) Uani 1 1 d .
H54A H -0.0709 -0.1695 0.1960 0.113 Uiso 1 1 calc R
H54B H -0.1887 -0.1469 0.1212 0.113 Uiso 1 1 calc R
H54C H -0.0871 -0.0594 0.2041 0.113 Uiso 1 1 calc R
C55 C 0.2111(7) 0.0577(6) 0.4217(6) 0.0313(18) Uani 1 1 d .
H55A H 0.1309 0.0723 0.3865 0.038 Uiso 1 1 calc R
H55B H 0.2374 0.0898 0.4867 0.038 Uiso 1 1 calc R
C56 C 0.1768(8) -0.0604(6) 0.4184(6) 0.042(2) Uani 1 1 d .
H56A H 0.2588 -0.0773 0.4427 0.050 Uiso 1 1 calc R
H56B H 0.1319 -0.0946 0.3536 0.050 Uiso 1 1 calc R
C57 C 0.0839(8) -0.1009(6) 0.4786(8) 0.059(3) Uani 1 1 d .
H57A H 0.1273 -0.0637 0.5426 0.071 Uiso 1 1 calc R
H57B H 0.0008 -0.0861 0.4525 0.071 Uiso 1 1 calc R
C58 C 0.0526(10) -0.2155(8) 0.4810(8) 0.066(3) Uani 1 1 d .
H58A H 0.0151 -0.2525 0.4177 0.099 Uiso 1 1 calc R
H58B H -0.0105 -0.2373 0.5137 0.099 Uiso 1 1 calc R
H58C H 0.1334 -0.2296 0.5132 0.099 Uiso 1 1 calc R
C1S C 0.7035(10) 0.1100(7) 0.1503(6) 0.053(2) Uani 1 1 d .
H1S H 0.6501 0.1569 0.1391 0.064 Uiso 1 1 calc R
Cl1 Cl 0.7828(3) 0.1157(2) 0.06659(18) 0.0685(8) Uani 1 1 d .
Cl2 Cl 0.8177(4) 0.1487(4) 0.2627(2) 0.1404(19) Uani 1 1 d .
Cl3 Cl 0.5957(4) -0.0157(2) 0.1389(4) 0.1281(17) Uani 1 1 d .
C2S C 0.0000 -0.5000 0.5000 0.16(2) Uani 0.85(8) 2 d SP
Cl4 Cl -0.032(2) -0.4641(18) 0.6022(11) 0.147(12) Uani 0.242(15) 1 d P
Cl5 Cl 0.0992(10) -0.4957(9) 0.6035(7) 0.121(6) Uani 0.442(17) 1 d P
Cl6 Cl 0.1487(10) -0.4606(9) 0.5406(10) 0.138(7) Uani 0.426(18) 1 d P
CS3 C 0.2628(19) -0.5195(14) 0.5265(14) 0.074(9) Uani 0.60(4) 1 d P
CS4 C 0.497(2) -0.427(2) 0.5645(15) 0.097(11) Uiso 0.71(6) 1 d P
Cl7 Cl 0.3588(8) -0.6473(6) 0.4853(5) 0.076(3) Uiso 0.378(10) 1 d P
Cl8 Cl 0.4902(9) -0.4767(8) 0.6210(8) 0.074(5) Uiso 0.328(13) 1 d P
Cl9 Cl 0.452(3) -0.514(3) 0.543(2) 0.183(15) Uiso 0.28(2) 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1D S1 C1A 92.5(3) . .
C1B C1A C5D 131.5(6) . 2_766
C1B C1A S1 109.5(5) . .
C5D C1A S1 119.0(5) 2_766 .
C1A C1B C1C 114.3(6) . .
C1A C1B H1B 122.9 . .
C1C C1B H1B 122.9 . .
C1D C1C C1B 113.2(7) . .
C1D C1C H1C 123.4 . .
C1B C1C H1C 123.4 . .
C1C C1D C2A 129.4(7) . .
C1C C1D S1 110.5(6) . .
C2A C1D S1 120.1(5) . .
C2A S2 C2D 92.1(3) . .
C2B C2A C1D 130.5(7) . .
C2B C2A S2 110.3(6) . .
C1D C2A S2 119.2(5) . .
C2A C2B C2C 114.2(7) . .
C2A C2B H2B 122.9 . .
C2C C2B H2B 122.9 . .
C2D C2C C2B 113.2(6) . .
C2D C2C H2C 123.4 . .
C2B C2C H2C 123.4 . .
C2C C2D C3A 131.5(6) . .
C2C C2D S2 110.2(5) . .
C3A C2D S2 118.2(5) . .
C3A S3 C3D 91.4(4) . .
C3B C3A C2D 130.3(7) . .
C3B C3A S3 112.4(5) . .
C2D C3A S3 117.3(5) . .
C3A C3B C3C 111.6(6) . .
C3A C3B C31 124.2(7) . .
C3C C3B C31 124.2(7) . .
C3D C3C C3B 112.1(6) . .
C3D C3C C35 124.2(7) . .
C3B C3C C35 123.3(7) . .
C3C C3D C4A 130.7(6) . .
C3C C3D S3 112.4(5) . .
C4A C3D S3 116.7(5) . .
C3B C31 C32 114.8(6) . .
C3B C31 H31A 108.6 . .
C32 C31 H31A 108.6 . .
C3B C31 H31B 108.6 . .
C32 C31 H31B 108.6 . .
H31A C31 H31B 107.5 . .
C33 C32 C31 112.6(7) . .
C33 C32 H32A 109.1 . .
C31 C32 H32A 109.1 . .
C33 C32 H32B 109.1 . .
C31 C32 H32B 109.1 . .
H32A C32 H32B 107.8 . .
C34 C33 C32 114.5(8) . .
C34 C33 H33A 108.6 . .
C32 C33 H33A 108.6 . .
C34 C33 H33B 108.6 . .
C32 C33 H33B 108.6 . .
H33A C33 H33B 107.6 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C3C C35 C36 115.9(6) . .
C3C C35 H35A 108.3 . .
C36 C35 H35A 108.3 . .
C3C C35 H35B 108.3 . .
C36 C35 H35B 108.3 . .
H35A C35 H35B 107.4 . .
C37 C36 C35 110.6(6) . .
C37 C36 H36A 109.5 . .
C35 C36 H36A 109.5 . .
C37 C36 H36B 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 108.1 . .
C38 C37 C36 112.1(7) . .
C38 C37 H37A 109.2 . .
C36 C37 H37A 109.2 . .
C38 C37 H37B 109.2 . .
C36 C37 H37B 109.2 . .
H37A C37 H37B 107.9 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C4D S4 C4A 93.0(4) . .
C4B C4A C3D 132.2(7) . .
C4B C4A S4 109.6(5) . .
C3D C4A S4 118.2(5) . .
C4A C4B C4C 114.2(7) . .
C4A C4B H4B 122.9 . .
C4C C4B H4B 122.9 . .
C4D C4C C4B 113.8(7) . .
C4D C4C H4C 123.1 . .
C4B C4C H4C 123.1 . .
C4C C4D C5A 132.3(7) . .
C4C C4D S4 109.3(6) . .
C5A C4D S4 118.4(5) . .
C5A S5 C5D 91.9(3) . .
C5B C5A C4D 131.9(7) . .
C5B C5A S5 111.3(5) . .
C4D C5A S5 116.6(5) . .
C5A C5B C5C 112.7(6) . .
C5A C5B C51 123.3(7) . .
C5C C5B C51 124.0(6) . .
C5D C5C C5B 113.4(6) . .
C5D C5C C55 121.4(7) . .
C5B C5C C55 125.2(6) . .
C5C C5D C1A 131.8(6) . 2_766
C5C C5D S5 110.6(5) . .
C1A C5D S5 117.5(5) 2_766 .
C5B C51 C52 113.6(6) . .
C5B C51 H51A 108.8 . .
C52 C51 H51A 108.8 . .
C5B C51 H51B 108.8 . .
C52 C51 H51B 108.8 . .
H51A C51 H51B 107.7 . .
C53 C52 C51 114.6(7) . .
C53 C52 H52A 108.6 . .
C51 C52 H52A 108.6 . .
C53 C52 H52B 108.6 . .
C51 C52 H52B 108.6 . .
H52A C52 H52B 107.6 . .
C52 C53 C54 111.2(8) . .
C52 C53 H53A 109.4 . .
C54 C53 H53A 109.4 . .
C52 C53 H53B 109.4 . .
C54 C53 H53B 109.4 . .
H53A C53 H53B 108.0 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C5C C55 C56 114.8(6) . .
C5C C55 H55A 108.6 . .
C56 C55 H55A 108.6 . .
C5C C55 H55B 108.6 . .
C56 C55 H55B 108.6 . .
H55A C55 H55B 107.5 . .
C55 C56 C57 110.9(6) . .
C55 C56 H56A 109.5 . .
C57 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
C57 C56 H56B 109.5 . .
H56A C56 H56B 108.0 . .
C58 C57 C56 112.8(7) . .
C58 C57 H57A 109.0 . .
C56 C57 H57A 109.0 . .
C58 C57 H57B 109.0 . .
C56 C57 H57B 109.0 . .
H57A C57 H57B 107.8 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
Cl2 C1S Cl1 111.3(6) . .
Cl2 C1S Cl3 110.5(5) . .
Cl1 C1S Cl3 109.8(5) . .
Cl2 C1S H1S 108.4 . .
Cl1 C1S H1S 108.4 . .
Cl3 C1S H1S 108.4 . .
Cl6 C2S Cl6 180.000(2) 2_546 .
Cl6 C2S Cl5 131.2(5) 2_546 .
Cl6 C2S Cl5 48.8(5) . .
Cl6 C2S Cl5 48.8(5) 2_546 2_546
Cl6 C2S Cl5 131.2(5) . 2_546
Cl5 C2S Cl5 180.0(9) . 2_546
Cl6 C2S Cl4 97.0(9) 2_546 2_546
Cl6 C2S Cl4 83.0(9) . 2_546
Cl5 C2S Cl4 122.3(7) . 2_546
Cl5 C2S Cl4 57.7(7) 2_546 2_546
Cl6 C2S Cl4 83.0(9) 2_546 .
Cl6 C2S Cl4 97.0(9) . .
Cl5 C2S Cl4 57.7(7) . .
Cl5 C2S Cl4 122.3(7) 2_546 .
Cl4 C2S Cl4 180.0(12) 2_546 .
Cl5 Cl4 C2S 56.4(8) . .
Cl5 Cl4 Cl6 95.0(12) . 2_546
C2S Cl4 Cl6 43.2(5) . 2_546
Cl5 Cl4 Cl6 28.9(6) . .
C2S Cl4 Cl6 37.4(5) . .
Cl6 Cl4 Cl6 80.5(8) 2_546 .
Cl6 Cl5 C2S 61.0(6) . .
Cl6 Cl5 Cl4 113.2(12) . .
C2S Cl5 Cl4 65.9(7) . .
Cl5 Cl6 C2S 70.2(7) . .
Cl5 Cl6 CS3 111.5(12) . .
C2S Cl6 CS3 128.5(10) . .
Cl5 Cl6 Cl4 115.1(8) . 2_546
C2S Cl6 Cl4 53.8(7) . 2_546
CS3 Cl6 Cl4 84.7(11) . 2_546
Cl5 Cl6 Cl4 37.9(8) . .
C2S Cl6 Cl4 45.7(6) . .
CS3 Cl6 Cl4 147.6(11) . .
Cl4 Cl6 Cl4 99.5(8) 2_546 .
Cl6 CS3 Cl9 150.7(15) . .
Cl8 CS4 Cl9 61.4(18) . .
Cl8 CS4 Cl7 135.4(16) . 2_646
Cl9 CS4 Cl7 117.1(19) . 2_646
Cl8 CS4 Cl9 115(2) . 2_646
Cl9 CS4 Cl9 65(2) . 2_646
Cl7 CS4 Cl9 53.3(10) 2_646 2_646
Cl9 Cl7 CS4 65.0(11) . 2_646
CS4 Cl8 Cl9 59.7(14) . .
CS4 Cl9 Cl8 58.9(19) . .
CS4 Cl9 Cl7 168(2) . .
Cl8 Cl9 Cl7 131(2) . .
CS4 Cl9 Cl9 82(2) . 2_646
Cl8 Cl9 Cl9 126(3) . 2_646
Cl7 Cl9 Cl9 94(2) . 2_646
CS4 Cl9 CS3 95(2) . .
Cl8 Cl9 CS3 92.6(16) . .
Cl7 Cl9 CS3 78.5(12) . .
Cl9 Cl9 CS3 129(2) 2_646 .
CS4 Cl9 CS4 115(2) . 2_646
Cl8 Cl9 CS4 145.1(19) . 2_646
Cl7 Cl9 CS4 61.7(15) . 2_646
Cl9 Cl9 CS4 33.1(12) 2_646 2_646
CS3 Cl9 CS4 122.1(18) . 2_646
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1D 1.726(8) .
S1 C1A 1.741(7) .
C1A C1B 1.367(10) .
C1A C5D 1.438(10) 2_766
C1B C1C 1.404(10) .
C1B H1B 0.9300 .
C1C C1D 1.370(10) .
C1C H1C 0.9300 .
C1D C2A 1.461(10) .
S2 C2A 1.733(7) .
S2 C2D 1.735(7) .
C2A C2B 1.357(10) .
C2B C2C 1.400(10) .
C2B H2B 0.9300 .
C2C C2D 1.370(10) .
C2C H2C 0.9300 .
C2D C3A 1.463(10) .
S3 C3A 1.729(7) .
S3 C3D 1.730(7) .
C3A C3B 1.365(10) .
C3B C3C 1.462(10) .
C3B C31 1.492(10) .
C3C C3D 1.359(10) .
C3C C35 1.507(10) .
C3D C4A 1.461(10) .
C31 C32 1.535(10) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.510(11) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.490(14) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.530(10) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.511(10) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.474(12) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
S4 C4D 1.734(7) .
S4 C4A 1.738(7) .
C4A C4B 1.370(10) .
C4B C4C 1.399(10) .
C4B H4B 0.9300 .
C4C C4D 1.383(10) .
C4C H4C 0.9300 .
C4D C5A 1.456(10) .
S5 C5A 1.735(7) .
S5 C5D 1.736(7) .
C5A C5B 1.374(10) .
C5B C5C 1.417(10) .
C5B C51 1.509(10) .
C5C C5D 1.380(10) .
C5C C55 1.517(10) .
C5D C1A 1.438(10) 2_766
C51 C52 1.529(10) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.517(11) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.539(14) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 C56 1.540(11) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C57 1.572(12) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C58 1.508(12) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C1S Cl2 1.722(10) .
C1S Cl1 1.732(9) .
C1S Cl3 1.747(10) .
C1S H1S 0.9800 .
C2S Cl6 1.488(10) 2_546
C2S Cl6 1.488(10) .
C2S Cl5 1.601(10) .
C2S Cl5 1.601(10) 2_546
C2S Cl4 1.75(2) 2_546
C2S Cl4 1.75(2) .
Cl4 Cl5 1.63(2) .
Cl4 Cl6 2.16(2) 2_546
Cl4 Cl6 2.43(3) .
Cl5 Cl6 1.280(13) .
Cl6 CS3 1.74(2) .
Cl6 Cl4 2.16(2) 2_546
CS3 Cl9 2.01(3) .
CS4 Cl8 1.13(2) .
CS4 Cl9 1.14(3) .
CS4 Cl7 2.00(2) 2_646
CS4 Cl9 2.06(4) 2_646
Cl7 Cl9 1.82(3) .
Cl7 CS4 2.00(2) 2_646
Cl8 Cl9 1.16(3) .
Cl9 Cl9 1.89(5) 2_646
Cl9 CS4 2.06(4) 2_646
