#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:59:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180243 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/29/7112930.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_7112930
loop_
_publ_author_name
'Jacobs, Tia'
'Bredenkamp, Martin W.'
'Neethling, Pieter H.'
'Rohwer, Erich G.'
'Barbour, Leonard J.'
_publ_section_title
;
 Templated polar order of a guest in a quasiracemic organic host.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8341
_journal_page_last               8343
_journal_paper_doi               10.1039/c0cc02695f
_journal_volume                  46
_journal_year                    2010
_chemical_absolute_configuration syn
_chemical_formula_moiety         '3(C18 H20 O S), 3(C18 H20 O2), C2 Cl8'
_chemical_formula_sum            'C110 H120 Cl8 O9 S3'
_chemical_formula_weight         1965.87
_chemical_name_systematic
;
(S)-4p-Mercaptophenyl-2,2,4-Trimethylchroman
and (R)-4p-Hydroxyphenyl-2,2,4-Trimethylchroman
carbon tetrachloride clathrate
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   26.6670(16)
_cell_length_b                   26.6670(16)
_cell_length_c                   11.7710(14)
_cell_measurement_reflns_used    3457
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.287
_cell_measurement_theta_min      2.471
_cell_volume                     7249.2(11)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
X-Seed (Barbour, 2001; Atwood & Barbour, 2003)
;
_computing_publication_material
;
X-Seed (Atwood & Barbour, 2003; Barbour, 2001)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15661
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7406
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0752P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                5469
_reflns_number_total             7407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc02695f.txt
_cod_data_source_block           c:\tia\work\xtals\3dc'sc~1\tja150~1\xm
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7112930
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Cl1 Cl 0.0000 0.0000 -0.0261(12) 0.080 Uiso 0.150(2) 3 d SPD A 2
S1 S 0.14654(5) 0.05058(5) 0.41865(9) 0.0323(3) Uani 1 1 d D . .
O1 O 0.08755(12) 0.26365(11) -0.2053(2) 0.0216(6) Uani 1 1 d . . .
C1 C 0.10986(17) 0.22547(17) -0.1705(3) 0.0211(8) Uani 1 1 d . . .
H1 H 0.1236(16) 0.0755(14) 0.410(3) 0.10(2) Uiso 1 1 d D . .
H2 H 0.0550(4) 0.1320(12) 0.421(2) 0.004(8) Uiso 1 1 d D . .
Cl2 Cl 0.0694(4) 0.0194(5) 0.1644(9) 0.080 Uiso 0.150(2) 1 d PD A 2
O2 O 0.09578(13) 0.14947(13) 0.3999(2) 0.0302(7) Uani 1 1 d D . .
C2 C 0.16554(16) 0.26123(16) -0.1055(3) 0.0192(8) Uani 1 1 d . . .
H2A H 0.1945 0.2906 -0.1576 0.023 Uiso 1 1 calc R . .
H2B H 0.1805 0.2356 -0.0813 0.023 Uiso 1 1 calc R . .
Cl3 Cl 0.04168(6) -0.02976(7) 0.13992(12) 0.0435(4) Uani 0.850(2) 1 d PU A 1
O3 O 0.26501(11) 0.17744(11) 1.0538(2) 0.0228(6) Uani 1 1 d . . .
C3 C 0.16026(16) 0.29267(16) 0.0008(3) 0.0190(8) Uani 1 1 d . . .
Cl4 Cl 0.0000 0.0000 0.3352(2) 0.0481(6) Uani 0.850(2) 3 d SPU A 1
C4 C 0.12007(15) 0.31564(16) -0.0254(3) 0.0178(8) Uani 1 1 d . . .
Cl5 Cl 0.0000 0.0000 0.5042(14) 0.080 Uiso 0.150(2) 3 d SPD A 2
C5 C 0.11740(16) 0.35593(15) 0.0458(3) 0.0188(8) Uani 1 1 d . . .
H5 H 0.1403 0.3678 0.1128 0.023 Uiso 1 1 calc R . .
Cl6 Cl -0.0490(7) 0.0232(9) 0.6878(16) 0.080 Uiso 0.150(2) 1 d PD A 2
C6 C 0.08270(17) 0.37889(17) 0.0221(3) 0.0226(9) Uani 1 1 d . . .
H6 H 0.0806 0.4051 0.0740 0.027 Uiso 1 1 calc R . .
Cl7 Cl -0.03642(9) 0.03580(9) 0.6920(3) 0.0657(7) Uani 0.850(2) 1 d PU A 1
C7 C 0.05013(16) 0.36374(17) -0.0788(4) 0.0252(9) Uani 1 1 d . . .
H7 H 0.0267 0.3802 -0.0962 0.030 Uiso 1 1 calc R . .
Cl8 Cl 0.0000 0.0000 0.8789(3) 0.0871(10) Uani 0.850(2) 3 d SPU A 1
C8 C 0.05249(16) 0.32533(17) -0.1510(3) 0.0223(9) Uani 1 1 d . . .
H8 H 0.0306 0.3152 -0.2194 0.027 Uiso 1 1 calc R . .
C9 C 0.08713(16) 0.30012(15) -0.1261(3) 0.0170(8) Uani 1 1 d . . .
C10 C 0.14197(16) 0.25335(16) 0.1071(3) 0.0175(8) Uani 1 1 d . . .
C11 C 0.09098(16) 0.23931(17) 0.1674(3) 0.0198(8) Uani 1 1 d . . .
H11 H 0.0670 0.2540 0.1416 0.024 Uiso 1 1 calc R . .
C12 C 0.07490(18) 0.20455(16) 0.2636(3) 0.0222(9) Uani 1 1 d . . .
H12 H 0.0399 0.1949 0.3020 0.027 Uiso 1 1 calc R . .
C13 C 0.10989(17) 0.18404(17) 0.3033(3) 0.0218(9) Uani 1 1 d . . .
C14 C 0.15971(17) 0.19642(17) 0.2458(3) 0.0232(9) Uani 1 1 d . . .
H14 H 0.1832 0.1813 0.2719 0.028 Uiso 1 1 calc R . .
C15 C 0.17546(17) 0.23129(17) 0.1491(3) 0.0222(8) Uani 1 1 d . . .
H15 H 0.2103 0.2402 0.1108 0.027 Uiso 1 1 calc R . .
C16 C 0.12212(17) 0.20421(17) -0.2815(3) 0.0234(9) Uani 1 1 d . . .
H16A H 0.0858 0.1814 -0.3233 0.035 Uiso 1 1 calc R . .
H16B H 0.1394 0.1801 -0.2650 0.035 Uiso 1 1 calc R . .
H16C H 0.1490 0.2375 -0.3275 0.035 Uiso 1 1 calc R . .
C17 C 0.06196(17) 0.17460(16) -0.1056(3) 0.0223(9) Uani 1 1 d . . .
H17A H 0.0278 0.1541 -0.1544 0.033 Uiso 1 1 calc R . .
H17B H 0.0517 0.1889 -0.0378 0.033 Uiso 1 1 calc R . .
H17C H 0.0755 0.1480 -0.0827 0.033 Uiso 1 1 calc R . .
C18 C 0.22263(16) 0.34498(17) 0.0245(3) 0.0235(9) Uani 1 1 d . . .
H18A H 0.2490 0.3303 0.0415 0.035 Uiso 1 1 calc R . .
H18B H 0.2213 0.3673 0.0894 0.035 Uiso 1 1 calc R . .
H18C H 0.2365 0.3700 -0.0427 0.035 Uiso 1 1 calc R . .
C19 C 0.22737(16) 0.11728(16) 1.0193(3) 0.0193(8) Uani 1 1 d . . .
C20 C 0.26360(17) 0.09751(18) 0.9536(3) 0.0212(9) Uani 1 1 d . . .
H20A H 0.2381 0.0567 0.9304 0.025 Uiso 1 1 calc R . .
H20B H 0.2931 0.0983 1.0058 0.025 Uiso 1 1 calc R . .
C21 C 0.29458(16) 0.13282(16) 0.8476(3) 0.0181(8) Uani 1 1 d . . .
C22 C 0.31778(16) 0.19702(16) 0.8756(3) 0.0200(8) Uani 1 1 d . . .
C23 C 0.35753(17) 0.24071(19) 0.8018(3) 0.0256(9) Uani 1 1 d . . .
H23 H 0.3687 0.2298 0.7337 0.031 Uiso 1 1 calc R . .
C24 C 0.38072(16) 0.29914(17) 0.8261(3) 0.0241(9) Uani 1 1 d . . .
H24 H 0.4074 0.3276 0.7752 0.029 Uiso 1 1 calc R . .
C25 C 0.36485(18) 0.31550(18) 0.9241(3) 0.0263(9) Uani 1 1 d . . .
H25 H 0.3804 0.3554 0.9410 0.032 Uiso 1 1 calc R . .
C26 C 0.32576(17) 0.27326(17) 0.9989(3) 0.0224(9) Uani 1 1 d . . .
H26 H 0.3150 0.2844 1.0672 0.027 Uiso 1 1 calc R . .
C27 C 0.30268(16) 0.21499(19) 0.9732(3) 0.0218(8) Uani 1 1 d . . .
C28 C 0.25606(16) 0.11459(16) 0.7426(3) 0.0184(8) Uani 1 1 d . . .
C29 C 0.23970(16) 0.14928(16) 0.6829(3) 0.0196(8) Uani 1 1 d . . .
H29 H 0.2522 0.1873 0.7102 0.024 Uiso 1 1 calc R . .
C30 C 0.20662(17) 0.13125(17) 0.5875(3) 0.0207(8) Uani 1 1 d . . .
H30 H 0.1971 0.1567 0.5490 0.025 Uiso 1 1 calc R . .
C31 C 0.18657(17) 0.07513(18) 0.5457(3) 0.0240(9) Uani 1 1 d D . .
C32 C 0.20076(17) 0.03843(18) 0.6041(3) 0.0230(9) Uani 1 1 d . . .
H32 H 0.1874 0.0002 0.5771 0.028 Uiso 1 1 calc R . .
C33 C 0.23397(17) 0.05750(17) 0.7005(3) 0.0221(9) Uani 1 1 d . . .
H33 H 0.2425 0.0317 0.7404 0.027 Uiso 1 1 calc R . .
C34 C 0.20711(18) 0.08498(18) 1.1297(3) 0.0251(9) Uani 1 1 d . . .
H34A H 0.2404 0.0880 1.1713 0.038 Uiso 1 1 calc R . .
H34B H 0.1793 0.0441 1.1144 0.038 Uiso 1 1 calc R . .
H34C H 0.1884 0.1017 1.1754 0.038 Uiso 1 1 calc R . .
C35 C 0.17733(16) 0.11439(18) 0.9511(3) 0.0226(9) Uani 1 1 d . . .
H35A H 0.1921 0.1358 0.8799 0.034 Uiso 1 1 calc R . .
H35B H 0.1586 0.1316 0.9955 0.034 Uiso 1 1 calc R . .
H35C H 0.1491 0.0739 0.9343 0.034 Uiso 1 1 calc R . .
C36 C 0.34626(18) 0.12368(19) 0.8259(3) 0.0248(9) Uani 1 1 d . . .
H36A H 0.3321 0.0828 0.8085 0.037 Uiso 1 1 calc R . .
H36B H 0.3708 0.1347 0.8939 0.037 Uiso 1 1 calc R . .
H36C H 0.3689 0.1477 0.7617 0.037 Uiso 1 1 calc R . .
C37 C 0.0000 0.0000 0.1215(15) 0.080 Uiso 0.150(2) 3 d SPD . 2
C38 C 0.0000 0.0000 0.1853(10) 0.052(3) Uani 0.850(2) 3 d SP . 1
C39 C 0.0000 0.0000 0.6528(17) 0.080 Uiso 0.150(2) 3 d SPD . 2
C40 C 0.0000 0.0000 0.7277(8) 0.0306(19) Uani 0.850(2) 3 d SP . 1
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'
O O 0.0106 0.0060 '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
C31 S1 H1 105.7(8) . .
C9 O1 C1 117.2(3) . .
O1 C1 C2 108.3(3) . .
O1 C1 C16 104.8(3) . .
C2 C1 C16 110.1(3) . .
O1 C1 C17 107.8(3) . .
C2 C1 C17 115.4(3) . .
C16 C1 C17 109.8(3) . .
C13 O2 H2 112.9(17) . .
C1 C2 C3 115.0(3) . .
C1 C2 H2A 108.5 . .
C3 C2 H2A 108.5 . .
C1 C2 H2B 108.5 . .
C3 C2 H2B 108.5 . .
H2A C2 H2B 107.5 . .
C27 O3 C19 117.1(3) . .
C4 C3 C10 113.2(3) . .
C4 C3 C2 109.3(3) . .
C10 C3 C2 111.7(3) . .
C4 C3 C18 109.1(3) . .
C10 C3 C18 107.1(3) . .
C2 C3 C18 106.3(3) . .
C5 C4 C9 117.9(3) . .
C5 C4 C3 120.7(3) . .
C9 C4 C3 121.2(3) . .
C6 C5 C4 122.0(4) . .
C6 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C5 C6 C7 120.1(4) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C8 C7 C6 119.4(4) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C7 C8 C9 121.0(4) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
O1 C9 C4 124.3(3) . .
O1 C9 C8 116.1(3) . .
C4 C9 C8 119.5(3) . .
C15 C10 C11 116.7(3) . .
C15 C10 C3 121.7(3) . .
C11 C10 C3 121.5(3) . .
C12 C11 C10 121.6(4) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C13 C12 C11 119.8(4) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C14 C13 C12 120.2(4) . .
C14 C13 O2 118.0(3) . .
C12 C13 O2 121.8(3) . .
C13 C14 C15 119.6(4) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C10 C15 C14 122.1(4) . .
C10 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
C1 C16 H16A 109.5 . .
C1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C1 C17 H17A 109.5 . .
C1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C3 C18 H18A 109.5 . .
C3 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C3 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O3 C19 C34 104.0(3) . .
O3 C19 C20 108.4(3) . .
C34 C19 C20 110.4(3) . .
O3 C19 C35 107.8(3) . .
C34 C19 C35 111.8(3) . .
C20 C19 C35 114.0(3) . .
C19 C20 C21 116.2(3) . .
C19 C20 H20A 108.2 . .
C21 C20 H20A 108.2 . .
C19 C20 H20B 108.2 . .
C21 C20 H20B 108.2 . .
H20A C20 H20B 107.4 . .
C28 C21 C20 113.2(3) . .
C28 C21 C36 109.3(3) . .
C20 C21 C36 106.7(3) . .
C28 C21 C22 111.2(3) . .
C20 C21 C22 107.6(3) . .
C36 C21 C22 108.6(3) . .
C27 C22 C23 117.0(4) . .
C27 C22 C21 122.7(3) . .
C23 C22 C21 120.2(3) . .
C24 C23 C22 121.8(4) . .
C24 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C25 C24 C23 119.7(4) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C24 C25 C26 119.8(4) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C27 C26 C25 119.9(4) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C22 C27 O3 123.6(4) . .
C22 C27 C26 121.8(4) . .
O3 C27 C26 114.6(3) . .
C29 C28 C33 115.8(3) . .
C29 C28 C21 125.6(3) . .
C33 C28 C21 118.6(3) . .
C30 C29 C28 123.0(4) . .
C30 C29 H29 118.5 . .
C28 C29 H29 118.5 . .
C29 C30 C31 120.1(4) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C32 C31 C30 118.9(4) . .
C32 C31 S1 119.0(3) . .
C30 C31 S1 122.1(3) . .
C33 C32 C31 120.0(4) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C28 122.1(4) . .
C32 C33 H33 118.9 . .
C28 C33 H33 118.9 . .
C19 C34 H34A 109.5 . .
C19 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C19 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C19 C35 H35A 109.5 . .
C19 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C19 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C21 C36 H36A 109.5 . .
C21 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C21 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
Cl2 C37 Cl2 111.8(5) 3 .
Cl2 C37 Cl2 111.8(5) 3 2
Cl2 C37 Cl2 111.8(5) . 2
Cl2 C37 Cl1 107.0(6) 3 .
Cl2 C37 Cl1 107.0(6) . .
Cl2 C37 Cl1 107.0(6) 2 .
Cl3 C38 Cl3 111.0(4) . 2
Cl3 C38 Cl3 111.0(4) . 3
Cl3 C38 Cl3 111.0(4) 2 3
Cl3 C38 Cl4 107.9(4) . .
Cl3 C38 Cl4 107.9(4) 2 .
Cl3 C38 Cl4 107.9(4) 3 .
Cl5 C39 Cl6 103.6(7) . 3
Cl5 C39 Cl6 103.6(7) . 2
Cl6 C39 Cl6 114.6(5) 3 2
Cl5 C39 Cl6 103.6(7) . .
Cl6 C39 Cl6 114.6(5) 3 .
Cl6 C39 Cl6 114.6(5) 2 .
Cl7 C40 Cl7 114.2(2) 2 3
Cl7 C40 Cl7 114.2(2) 2 .
Cl7 C40 Cl7 114.2(2) 3 .
Cl7 C40 Cl8 104.1(3) 2 .
Cl7 C40 Cl8 104.1(3) 3 .
Cl7 C40 Cl8 104.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C37 1.737(10) .
S1 C31 1.762(4) .
S1 H1 1.111(5) .
O1 C9 1.351(4) .
O1 C1 1.471(4) .
C1 C2 1.511(5) .
C1 C16 1.523(5) .
C1 C17 1.524(5) .
Cl2 C37 1.729(7) .
O2 C13 1.392(4) .
O2 H2 0.976(5) .
C2 C3 1.551(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
Cl3 C38 1.741(4) .
O3 C27 1.381(5) .
O3 C19 1.461(4) .
C3 C4 1.508(5) .
C3 C10 1.546(5) .
C3 C18 1.572(5) .
Cl4 C38 1.764(12) .
C4 C5 1.392(5) .
C4 C9 1.408(5) .
Cl5 C39 1.749(10) .
C5 C6 1.370(5) .
C5 H5 0.9500 .
Cl6 C39 1.752(9) .
C6 C7 1.406(6) .
C6 H6 0.9500 .
Cl7 C40 1.720(3) .
C7 C8 1.357(5) .
C7 H7 0.9500 .
Cl8 C40 1.780(10) .
C8 C9 1.419(5) .
C8 H8 0.9500 .
C10 C15 1.383(5) .
C10 C11 1.409(5) .
C11 C12 1.389(5) .
C11 H11 0.9500 .
C12 C13 1.378(5) .
C12 H12 0.9500 .
C13 C14 1.376(5) .
C14 C15 1.396(5) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C34 1.503(5) .
C19 C20 1.522(5) .
C19 C35 1.525(5) .
C20 C21 1.533(5) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C28 1.522(5) .
C21 C36 1.536(5) .
C21 C22 1.538(5) .
C22 C27 1.380(5) .
C22 C23 1.415(5) .
C23 C24 1.389(5) .
C23 H23 0.9500 .
C24 C25 1.372(5) .
C24 H24 0.9500 .
C25 C26 1.399(5) .
C25 H25 0.9500 .
C26 C27 1.389(6) .
C26 H26 0.9500 .
C28 C29 1.394(5) .
C28 C33 1.419(5) .
C29 C30 1.359(5) .
C29 H29 0.9500 .
C30 C31 1.403(5) .
C30 H30 0.9500 .
C31 C32 1.394(6) .
C32 C33 1.371(5) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 Cl2 1.729(7) 3
C37 Cl2 1.729(7) 2
C38 Cl3 1.741(4) 2
C38 Cl3 1.741(4) 3
C39 Cl6 1.752(9) 3
C39 Cl6 1.752(9) 2
C40 Cl7 1.720(3) 2
C40 Cl7 1.720(3) 3
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
C9 O1 C1 C2 -45.8(4)
C9 O1 C1 C16 -163.3(3)
C9 O1 C1 C17 79.8(4)
O1 C1 C2 C3 57.7(4)
C16 C1 C2 C3 171.7(3)
C17 C1 C2 C3 -63.3(4)
C1 C2 C3 C4 -39.5(4)
C1 C2 C3 C10 86.5(4)
C1 C2 C3 C18 -157.1(3)
C10 C3 C4 C5 68.8(4)
C2 C3 C4 C5 -166.1(3)
C18 C3 C4 C5 -50.2(4)
C10 C3 C4 C9 -115.5(4)
C2 C3 C4 C9 9.6(5)
C18 C3 C4 C9 125.4(4)
C9 C4 C5 C6 2.1(5)
C3 C4 C5 C6 177.9(3)
C4 C5 C6 C7 -2.6(6)
C5 C6 C7 C8 1.4(6)
C6 C7 C8 C9 0.2(6)
C1 O1 C9 C4 18.2(5)
C1 O1 C9 C8 -164.3(3)
C5 C4 C9 O1 176.9(3)
C3 C4 C9 O1 1.2(5)
C5 C4 C9 C8 -0.4(5)
C3 C4 C9 C8 -176.2(3)
C7 C8 C9 O1 -178.3(3)
C7 C8 C9 C4 -0.7(6)
C4 C3 C10 C15 -175.6(3)
C2 C3 C10 C15 60.6(4)
C18 C3 C10 C15 -55.4(4)
C4 C3 C10 C11 2.9(5)
C2 C3 C10 C11 -120.8(4)
C18 C3 C10 C11 123.2(4)
C15 C10 C11 C12 -0.6(5)
C3 C10 C11 C12 -179.2(3)
C10 C11 C12 C13 1.4(6)
C11 C12 C13 C14 -2.0(6)
C11 C12 C13 O2 179.5(3)
C12 C13 C14 C15 1.9(6)
O2 C13 C14 C15 -179.5(3)
C11 C10 C15 C14 0.5(6)
C3 C10 C15 C14 179.1(3)
C13 C14 C15 C10 -1.2(6)
C27 O3 C19 C34 162.3(3)
C27 O3 C19 C20 44.9(4)
C27 O3 C19 C35 -78.9(4)
O3 C19 C20 C21 -58.1(4)
C34 C19 C20 C21 -171.4(3)
C35 C19 C20 C21 61.8(4)
C19 C20 C21 C28 -83.4(4)
C19 C20 C21 C36 156.3(3)
C19 C20 C21 C22 39.9(4)
C28 C21 C22 C27 114.3(4)
C20 C21 C22 C27 -10.2(5)
C36 C21 C22 C27 -125.4(4)
C28 C21 C22 C23 -67.4(4)
C20 C21 C22 C23 168.1(3)
C36 C21 C22 C23 52.9(4)
C27 C22 C23 C24 0.3(5)
C21 C22 C23 C24 -178.0(3)
C22 C23 C24 C25 -0.2(6)
C23 C24 C25 C26 0.4(6)
C24 C25 C26 C27 -0.7(6)
C23 C22 C27 O3 -179.2(3)
C21 C22 C27 O3 -0.9(6)
C23 C22 C27 C26 -0.7(5)
C21 C22 C27 C26 177.6(4)
C19 O3 C27 C22 -17.9(5)
C19 O3 C27 C26 163.5(3)
C25 C26 C27 C22 0.9(6)
C25 C26 C27 O3 179.5(3)
C20 C21 C28 C29 116.8(4)
C36 C21 C28 C29 -124.3(4)
C22 C21 C28 C29 -4.4(5)
C20 C21 C28 C33 -62.7(4)
C36 C21 C28 C33 56.1(4)
C22 C21 C28 C33 176.0(3)
C33 C28 C29 C30 -2.6(5)
C21 C28 C29 C30 177.9(3)
C28 C29 C30 C31 1.0(6)
C29 C30 C31 C32 0.5(5)
C29 C30 C31 S1 -176.8(3)
C30 C31 C32 C33 -0.2(6)
S1 C31 C32 C33 177.2(3)
C31 C32 C33 C28 -1.5(6)
C29 C28 C33 C32 2.8(5)
C21 C28 C33 C32 -177.6(3)
