#------------------------------------------------------------------------------
#$Date: 2017-06-29 10:01:09 +0200 (Thu 29 de Jun de 2017) $
#$Revision: 198233 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/95/7109599.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_7109599
loop_
_publ_author_name
'Christopher S. Frampton'
'Kamal A. Ketuly'
'A. Hamid A. Hadi'
'James H. Gall'
'David D. MacNicol'
_publ_section_title
;
 Engineering robust polar chiral clathrate crystals
;
_journal_name_full               Chem.Commun.
_journal_page_first              7198
_journal_paper_doi               10.1039/c3cc43012j
_journal_volume                  49
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety
'3(C18 H20 O S),3(C18 H20 O2), (C Cl4), 0.5(H2 O)'
_chemical_formula_sum            'C109 H121 Cl4 O9.5 S3'
_chemical_formula_weight         1821.04
_chemical_name_common
;
S-Thiadianin's, R-Dianin's CCl4,H2O Quasiracemate
;
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3'
_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                   27.3283(4)
_cell_length_b                   27.3283(4)
_cell_length_c                   10.8327(3)
_cell_measurement_reflns_used    9616
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      75.8600
_cell_measurement_theta_min      3.2315
_cell_volume                     7006.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2001), Mercury CSD 2.0 (Macrae et al., 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2001), Mercury CSD 2.0 (Macrae et al., 2008)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 10.5598
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13784
_diffrn_reflns_theta_full        74.39
_diffrn_reflns_theta_max         74.39
_diffrn_reflns_theta_min         9.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2901
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.032(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6061
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0323
_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)+(0.0950P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                5976
_reflns_number_total             6061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43012j.txt
_cod_data_source_block           p11140
_cod_original_formula_sum        'C109 H121 Cl4 O9.50 S3'
_cod_database_code               7109599
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
S1A S 0.066609(15) 0.583985(15) -0.35401(4) 0.01630(11) Uani 1 1 d . . .
O2A O 0.21106(6) 0.60524(5) 0.28319(11) 0.0199(3) Uani 1 1 d . . .
H2AA H 0.2294(13) 0.5885(12) 0.290(3) 0.033(7) Uiso 1 1 d . . .
C2A C 0.10898(7) 0.55449(7) -0.29481(14) 0.0148(3) Uani 1 1 d . . .
C3A C 0.07026(7) 0.50235(7) -0.21750(14) 0.0150(3) Uani 1 1 d . . .
H3AA H 0.0923 0.4841 -0.1935 0.018 Uiso 1 1 calc R . .
H3AB H 0.0393 0.4755 -0.2718 0.018 Uiso 1 1 calc R . .
C4A C 0.04306(7) 0.50979(7) -0.09895(14) 0.0141(3) Uani 1 1 d . . .
C5A C 0.01492(7) 0.54563(7) -0.12222(15) 0.0154(3) Uani 1 1 d . . .
C6A C -0.02306(7) 0.54471(7) -0.03400(15) 0.0169(3) Uani 1 1 d . . .
H6AA H -0.0309 0.5216 0.0370 0.020 Uiso 1 1 calc R . .
C7A C -0.04975(7) 0.57657(8) -0.04688(16) 0.0199(3) Uani 1 1 d . . .
H7AA H -0.0749 0.5754 0.0150 0.024 Uiso 1 1 calc R . .
C8A C -0.03917(7) 0.61006(7) -0.15095(17) 0.0202(3) Uani 1 1 d . . .
H8AA H -0.0572 0.6319 -0.1609 0.024 Uiso 1 1 calc R . .
C9A C -0.00245(7) 0.61148(7) -0.23959(16) 0.0184(3) Uani 1 1 d . . .
H9AA H 0.0046 0.6343 -0.3109 0.022 Uiso 1 1 calc R . .
C10A C 0.02478(7) 0.57963(7) -0.22622(15) 0.0157(3) Uani 1 1 d . . .
C11A C 0.08670(7) 0.53521(7) 0.00690(14) 0.0138(3) Uani 1 1 d . . .
C12A C 0.11446(7) 0.50664(7) 0.04805(15) 0.0155(3) Uani 1 1 d . . .
H12A H 0.1051 0.4714 0.0118 0.019 Uiso 1 1 calc R . .
C13A C 0.15509(7) 0.52844(7) 0.14000(15) 0.0173(3) Uani 1 1 d . . .
H13A H 0.1731 0.5082 0.1661 0.021 Uiso 1 1 calc R . .
C14A C 0.16954(7) 0.58049(7) 0.19444(14) 0.0158(3) Uani 1 1 d . . .
C15A C 0.14207(7) 0.60893(7) 0.15706(15) 0.0157(3) Uani 1 1 d . . .
H15A H 0.1510 0.6438 0.1947 0.019 Uiso 1 1 calc R . .
C16A C 0.10142(7) 0.58640(7) 0.06435(15) 0.0148(3) Uani 1 1 d . . .
H16A H 0.0831 0.6066 0.0394 0.018 Uiso 1 1 calc R . .
C17A C -0.00318(7) 0.44914(7) -0.06291(15) 0.0177(3) Uani 1 1 d . . .
H17A H -0.0186 0.4499 0.0183 0.027 Uiso 1 1 calc R . .
H17B H 0.0133 0.4245 -0.0597 0.027 Uiso 1 1 calc R . .
H17C H -0.0335 0.4346 -0.1245 0.027 Uiso 1 1 calc R . .
C18A C 0.12793(8) 0.53578(8) -0.40995(16) 0.0211(3) Uani 1 1 d . . .
H18A H 0.1541 0.5228 -0.3858 0.032 Uiso 1 1 calc R . .
H18B H 0.1469 0.5677 -0.4670 0.032 Uiso 1 1 calc R . .
H18C H 0.0949 0.5049 -0.4506 0.032 Uiso 1 1 calc R . .
C19A C 0.16059(7) 0.60016(7) -0.22602(15) 0.0175(3) Uani 1 1 d . . .
H19A H 0.1821 0.5836 -0.1908 0.026 Uiso 1 1 calc R . .
H19B H 0.1481 0.6158 -0.1596 0.026 Uiso 1 1 calc R . .
H19C H 0.1846 0.6304 -0.2836 0.026 Uiso 1 1 calc R . .
O1B O 0.15776(5) 0.40619(5) 0.93258(11) 0.0178(2) Uani 1 1 d . . .
O2B O 0.27309(6) 0.54895(5) 0.31402(11) 0.0206(3) Uani 1 1 d . . .
H2BA H 0.3075(15) 0.5619(14) 0.301(3) 0.039(7) Uiso 1 1 d . . .
C2B C 0.21684(7) 0.44297(7) 0.89993(15) 0.0150(3) Uani 1 1 d . . .
C3B C 0.23698(7) 0.41028(7) 0.82060(14) 0.0140(3) Uani 1 1 d . . .
H3BA H 0.2359 0.3796 0.8712 0.017 Uiso 1 1 calc R . .
H3BB H 0.2768 0.4361 0.7972 0.017 Uiso 1 1 calc R . .
C4B C 0.20238(7) 0.38409(6) 0.70179(14) 0.0134(3) Uani 1 1 d . . .
C5B C 0.14005(7) 0.35731(7) 0.73412(14) 0.0134(3) Uani 1 1 d . . .
C6B C 0.09837(7) 0.31737(7) 0.65586(15) 0.0173(3) Uani 1 1 d . . .
H6BA H 0.1096 0.3070 0.5818 0.021 Uiso 1 1 calc R . .
C7B C 0.04112(7) 0.29238(7) 0.68335(17) 0.0192(3) Uani 1 1 d . . .
H7BA H 0.0137 0.2656 0.6284 0.023 Uiso 1 1 calc R . .
C8B C 0.02450(7) 0.30691(7) 0.79168(17) 0.0202(3) Uani 1 1 d . . .
H8BA H -0.0145 0.2906 0.8106 0.024 Uiso 1 1 calc R . .
C9B C 0.06461(7) 0.34513(7) 0.87217(16) 0.0178(3) Uani 1 1 d . . .
H9BA H 0.0531 0.3543 0.9473 0.021 Uiso 1 1 calc R . .
C10B C 0.12204(7) 0.37042(7) 0.84349(15) 0.0151(3) Uani 1 1 d . . .
C11B C 0.21979(7) 0.42784(6) 0.59761(14) 0.0137(3) Uani 1 1 d . . .
C12B C 0.27651(7) 0.45784(7) 0.56059(15) 0.0158(3) Uani 1 1 d . . .
H12B H 0.3031 0.4506 0.6011 0.019 Uiso 1 1 calc R . .
C13B C 0.29515(7) 0.49782(7) 0.46643(15) 0.0179(3) Uani 1 1 d . . .
H13B H 0.3339 0.5174 0.4433 0.021 Uiso 1 1 calc R . .
C14B C 0.25679(7) 0.50884(7) 0.40655(14) 0.0155(3) Uani 1 1 d . . .
C15B C 0.20020(7) 0.47945(7) 0.43927(14) 0.0156(3) Uani 1 1 d . . .
H15B H 0.1737 0.4865 0.3975 0.019 Uiso 1 1 calc R . .
C16B C 0.18225(6) 0.43940(7) 0.53418(15) 0.0149(3) Uani 1 1 d . . .
H16B H 0.1434 0.4195 0.5561 0.018 Uiso 1 1 calc R . .
C17B C 0.21606(7) 0.33818(7) 0.65990(15) 0.0177(3) Uani 1 1 d . . .
H17D H 0.1980 0.3228 0.5801 0.027 Uiso 1 1 calc R . .
H17E H 0.2018 0.3078 0.7213 0.027 Uiso 1 1 calc R . .
H17F H 0.2571 0.3549 0.6517 0.027 Uiso 1 1 calc R . .
C18B C 0.24812(8) 0.45804(7) 1.02253(16) 0.0197(3) Uani 1 1 d . . .
H18D H 0.2329 0.4760 1.0764 0.029 Uiso 1 1 calc R . .
H18E H 0.2884 0.4842 1.0082 0.029 Uiso 1 1 calc R . .
H18F H 0.2432 0.4236 1.0621 0.029 Uiso 1 1 calc R . .
C19B C 0.22223(8) 0.49572(7) 0.83822(15) 0.0193(3) Uani 1 1 d . . .
H19D H 0.1964 0.4846 0.7676 0.029 Uiso 1 1 calc R . .
H19E H 0.2611 0.5199 0.8097 0.029 Uiso 1 1 calc R . .
H19F H 0.2126 0.5166 0.8978 0.029 Uiso 1 1 calc R . .
C1 C 0.3333 0.6667 -0.0510(4) 0.0232(8) Uani 0.70 3 d SPD . 1
Cl1 Cl 0.26602(3) 0.64973(3) 0.00005(7) 0.02871(15) Uani 0.70 1 d PD A 1
Cl2 Cl 0.3333 0.6667 -0.21617(12) 0.0359(4) Uani 0.70 3 d SPD B 1
C2 C 0.3333 0.6667 -0.3474(13) 0.043(4) Uani 0.30 3 d SPD . 2
Cl3 Cl 0.3333 0.6667 -0.1831(5) 0.0359(4) Uani 0.30 3 d SPD C 2
Cl4 Cl 0.40020(7) 0.68292(9) -0.3852(2) 0.0456(5) Uani 0.30 1 d PD D 2
O1 O 0.3333 0.6667 0.1826(7) 0.0155(14) Uani 0.25 3 d SP . .
O2 O 0.3333 0.6667 -0.5758(7) 0.0190(16) Uani 0.25 3 d SP . .
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C10A S1A C2A 103.15(7) . .
C19A C2A C3A 114.77(13) . .
C19A C2A C18A 109.92(13) . .
C3A C2A C18A 109.04(13) . .
C19A C2A S1A 109.89(11) . .
C3A C2A S1A 107.89(11) . .
C18A C2A S1A 104.83(11) . .
C2A C3A C4A 119.06(13) . .
C5A C4A C11A 110.74(13) . .
C5A C4A C3A 111.93(13) . .
C11A C4A C3A 111.18(12) . .
C5A C4A C17A 108.81(12) . .
C11A C4A C17A 109.09(12) . .
C3A C4A C17A 104.89(12) . .
C10A C5A C6A 117.13(15) . .
C10A C5A C4A 124.30(14) . .
C6A C5A C4A 118.57(14) . .
C7A C6A C5A 122.30(16) . .
C8A C7A C6A 119.43(16) . .
C9A C8A C7A 119.59(15) . .
C8A C9A C10A 120.98(16) . .
C5A C10A C9A 120.55(15) . .
C5A C10A S1A 125.54(12) . .
C9A C10A S1A 113.79(13) . .
C16A C11A C12A 116.78(15) . .
C16A C11A C4A 123.56(14) . .
C12A C11A C4A 119.65(14) . .
C13A C12A C11A 121.90(15) . .
C12A C13A C14A 119.83(15) . .
O2A C14A C15A 118.23(15) . .
O2A C14A C13A 122.41(15) . .
C15A C14A C13A 119.35(15) . .
C14A C15A C16A 119.98(15) . .
C15A C16A C11A 122.15(15) . .
C10B O1B C2B 117.97(13) . .
O1B C2B C18B 104.72(13) . .
O1B C2B C3B 109.42(12) . .
C18B C2B C3B 109.38(13) . .
O1B C2B C19B 107.95(13) . .
C18B C2B C19B 110.53(13) . .
C3B C2B C19B 114.38(14) . .
C2B C3B C4B 115.08(12) . .
C5B C4B C11B 112.34(12) . .
C5B C4B C3B 108.05(12) . .
C11B C4B C3B 111.83(12) . .
C5B C4B C17B 110.14(12) . .
C11B C4B C17B 108.04(12) . .
C3B C4B C17B 106.27(12) . .
C10B C5B C6B 117.36(14) . .
C10B C5B C4B 121.70(14) . .
C6B C5B C4B 120.93(14) . .
C7B C6B C5B 121.97(15) . .
C8B C7B C6B 119.34(16) . .
C9B C8B C7B 120.08(15) . .
C8B C9B C10B 120.27(16) . .
O1B C10B C5B 124.23(14) . .
O1B C10B C9B 114.76(15) . .
C5B C10B C9B 120.96(15) . .
C16B C11B C12B 116.73(14) . .
C16B C11B C4B 124.13(14) . .
C12B C11B C4B 119.13(14) . .
C13B C12B C11B 122.17(15) . .
C14B C13B C12B 119.55(15) . .
O2B C14B C15B 117.91(14) . .
O2B C14B C13B 122.09(15) . .
C15B C14B C13B 120.00(15) . .
C14B C15B C16B 119.61(15) . .
C11B C16B C15B 121.93(14) . .
Cl1 C1 Cl1 110.46(14) . 3_565
Cl1 C1 Cl1 110.46(14) . 2_665
Cl1 C1 Cl1 110.46(14) 3_565 2_665
Cl1 C1 Cl2 108.46(14) . .
Cl1 C1 Cl2 108.46(14) 3_565 .
Cl1 C1 Cl2 108.46(14) 2_665 .
Cl4 C2 Cl4 114.4(4) 2_665 3_565
Cl4 C2 Cl4 114.4(4) 2_665 .
Cl4 C2 Cl4 114.4(4) 3_565 .
Cl4 C2 Cl3 103.9(5) 2_665 .
Cl4 C2 Cl3 103.9(5) 3_565 .
Cl4 C2 Cl3 103.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1A C10A 1.7611(17) .
S1A C2A 1.8262(17) .
O2A C14A 1.379(2) .
C2A C19A 1.530(2) .
C2A C3A 1.531(2) .
C2A C18A 1.533(2) .
C3A C4A 1.547(2) .
C4A C5A 1.539(2) .
C4A C11A 1.546(2) .
C4A C17A 1.550(2) .
C5A C10A 1.398(2) .
C5A C6A 1.402(2) .
C6A C7A 1.394(2) .
C7A C8A 1.388(3) .
C8A C9A 1.375(3) .
C9A C10A 1.407(2) .
C11A C16A 1.394(2) .
C11A C12A 1.406(2) .
C12A C13A 1.385(2) .
C13A C14A 1.402(2) .
C14A C15A 1.384(2) .
C15A C16A 1.392(2) .
O1B C10B 1.373(2) .
O1B C2B 1.456(2) .
O2B C14B 1.3844(19) .
C2B C18B 1.521(2) .
C2B C3B 1.527(2) .
C2B C19B 1.528(2) .
C3B C4B 1.545(2) .
C4B C5B 1.521(2) .
C4B C11B 1.536(2) .
C4B C17B 1.546(2) .
C5B C10B 1.397(2) .
C5B C6B 1.402(2) .
C6B C7B 1.391(2) .
C7B C8B 1.386(3) .
C8B C9B 1.381(3) .
C9B C10B 1.397(2) .
C11B C16B 1.396(2) .
C11B C12B 1.402(2) .
C12B C13B 1.392(2) .
C13B C14B 1.388(2) .
C14B C15B 1.386(2) .
C15B C16B 1.400(2) .
C1 Cl1 1.7471(16) .
C1 Cl1 1.7471(16) 3_565
C1 Cl1 1.7472(16) 2_665
C1 Cl2 1.789(5) .
C2 Cl4 1.701(4) 2_665
C2 Cl4 1.701(4) 3_565
C2 Cl4 1.701(4) .
C2 Cl3 1.780(14) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2A H2AA O2B 0.83(3) 1.99(3) 2.8212(19) 178(3) .
O2B H2BA O2A 0.84(3) 2.07(4) 2.9010(19) 170(3) 2_665
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
C10A S1A C2A C19A -83.57(12)
C10A S1A C2A C3A 42.24(12)
C10A S1A C2A C18A 158.35(11)
C19A C2A C3A C4A 59.13(19)
C18A C2A C3A C4A -177.08(14)
S1A C2A C3A C4A -63.74(16)
C2A C3A C4A C5A 49.12(18)
C2A C3A C4A C11A -75.30(17)
C2A C3A C4A C17A 166.94(14)
C11A C4A C5A C10A 108.91(17)
C3A C4A C5A C10A -15.8(2)
C17A C4A C5A C10A -131.20(16)
C11A C4A C5A C6A -70.89(18)
C3A C4A C5A C6A 164.44(14)
C17A C4A C5A C6A 48.99(18)
C10A C5A C6A C7A -0.8(2)
C4A C5A C6A C7A 178.99(15)
C5A C6A C7A C8A 0.7(3)
C6A C7A C8A C9A -0.2(3)
C7A C8A C9A C10A -0.2(3)
C6A C5A C10A C9A 0.4(2)
C4A C5A C10A C9A -179.44(15)
C6A C5A C10A S1A -175.34(12)
C4A C5A C10A S1A 4.9(2)
C8A C9A C10A C5A 0.2(2)
C8A C9A C10A S1A 176.34(13)
C2A S1A C10A C5A -17.78(16)
C2A S1A C10A C9A 166.26(12)
C5A C4A C11A C16A -5.3(2)
C3A C4A C11A C16A 119.79(16)
C17A C4A C11A C16A -125.02(16)
C5A C4A C11A C12A 175.84(14)
C3A C4A C11A C12A -59.07(18)
C17A C4A C11A C12A 56.12(18)
C16A C11A C12A C13A -0.9(2)
C4A C11A C12A C13A 178.05(14)
C11A C12A C13A C14A -0.1(2)
C12A C13A C14A O2A -177.63(15)
C12A C13A C14A C15A 1.3(2)
O2A C14A C15A C16A 177.55(14)
C13A C14A C15A C16A -1.4(2)
C14A C15A C16A C11A 0.4(2)
C12A C11A C16A C15A 0.8(2)
C4A C11A C16A C15A -178.13(14)
C10B O1B C2B C18B -157.79(13)
C10B O1B C2B C3B -40.64(18)
C10B O1B C2B C19B 84.42(16)
O1B C2B C3B C4B 56.69(17)
C18B C2B C3B C4B 170.87(13)
C19B C2B C3B C4B -64.55(18)
C2B C3B C4B C5B -43.56(17)
C2B C3B C4B C11B 80.59(16)
C2B C3B C4B C17B -161.74(13)
C11B C4B C5B C10B -107.41(16)
C3B C4B C5B C10B 16.43(19)
C17B C4B C5B C10B 132.12(15)
C11B C4B C5B C6B 73.99(18)
C3B C4B C5B C6B -162.17(14)
C17B C4B C5B C6B -46.49(19)
C10B C5B C6B C7B 1.5(2)
C4B C5B C6B C7B -179.88(14)
C5B C6B C7B C8B -0.5(2)
C6B C7B C8B C9B -1.1(3)
C7B C8B C9B C10B 1.6(3)
C2B O1B C10B C5B 15.3(2)
C2B O1B C10B C9B -167.41(14)
C6B C5B C10B O1B 176.18(15)
C4B C5B C10B O1B -2.5(2)
C6B C5B C10B C9B -0.9(2)
C4B C5B C10B C9B -179.56(15)
C8B C9B C10B O1B -177.95(14)
C8B C9B C10B C5B -0.6(2)
C5B C4B C11B C16B -3.7(2)
C3B C4B C11B C16B -125.44(16)
C17B C4B C11B C16B 117.95(17)
C5B C4B C11B C12B 177.54(14)
C3B C4B C11B C12B 55.83(18)
C17B C4B C11B C12B -60.77(17)
C16B C11B C12B C13B 0.8(2)
C4B C11B C12B C13B 179.62(14)
C11B C12B C13B C14B 0.1(3)
C12B C13B C14B O2B 178.65(15)
C12B C13B C14B C15B -1.0(2)
O2B C14B C15B C16B -178.67(14)
C13B C14B C15B C16B 1.0(2)
C12B C11B C16B C15B -0.8(2)
C4B C11B C16B C15B -179.57(14)
C14B C15B C16B C11B -0.1(2)
