#------------------------------------------------------------------------------
#$Date: 2019-01-06 10:04:55 +0200 (Sun, 06 Jan 2019) $
#$Revision: 212870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/88/7228859.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_7228859
loop_
_publ_author_name
'Frampton, Christopher Stephen'
'Gall, James H.'
'MacNicol, David D.'
_publ_section_title
;
 Total CCl4 guest alignment in a quasiracemic clathrate closely related to
 Dianin’s compound
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01275F
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H20 O2,C17 H18 O2,1/3(C Cl4)'
_chemical_formula_sum            'C35.33333 H38 Cl1.33333 O4'
_chemical_formula_weight         573.92
_chemical_name_common
'JACQ03 Quasiracemate, 4S-Dianins, 2S,4R nor analogue0.33 Tetrachloromethane solvate'
_chemical_name_systematic
'4S-4-p-hydroxyphenyl-2,2,4-trimethylchroman, 2S,4R-4-p-hydroxyphenyl-2,4-dimethylchroman, 0.33 Tetrachloromethane solvate'
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-04-03 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   26.5576(5)
_cell_length_b                   26.5576(5)
_cell_length_c                   11.1274(4)
_cell_measurement_reflns_used    9035
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      76.1340
_cell_measurement_theta_min      3.3255
_cell_volume                     6796.8(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2001), Mercury CSD 3.5.1 (Macrae et al., 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2001), Mercury CSD 3.5.1 (Macrae et al., 2008)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 10.5598
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16141
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.483
_diffrn_reflns_theta_min         5.532
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2742
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CCl4'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 2554 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(6)
_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     378
_refine_ls_number_reflns         5821
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0331
_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)+(0.0600P)²+4.7500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0931
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.902
_reflns_Friedel_fraction_max     0.887
_reflns_number_gt                5617
_reflns_number_total             5821
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01275f2.cif
_cod_data_source_block           p11028_1
_cod_depositor_comments
;

2018-12-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C106 H114 Cl4 O12'
_cod_original_formula_weight         1721.77
_cod_original_formula_moiety         '3(C18 H20 O2),3(C17 H18 O2),C Cl4'
_cod_original_formula_units_Z            3
_cod_original_cell_volume        6796.8(4)
_cod_database_code               7228859
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.632
_shelx_estimated_absorpt_t_max   0.786
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O1A O 0.26301(8) 0.17725(8) 1.27414(16) 0.0183(4) Uani 1 1 d . . .
O2A O 0.11719(9) 0.05350(10) 0.68027(19) 0.0274(4) Uani 1 1 d . . .
H2AB H 0.1025(19) 0.0236(19) 0.681(4) 0.033 Uiso 1 1 d . U .
C2A C 0.22600(11) 0.11591(10) 1.2445(2) 0.0177(5) Uani 1 1 d . . .
C3A C 0.26120(10) 0.09549(10) 1.1723(2) 0.0165(5) Uani 1 1 d . . .
H3AA H 0.2357 0.0539 1.1521 0.020 Uiso 1 1 calc R U .
H3AB H 0.2930 0.0984 1.2238 0.020 Uiso 1 1 calc R U .
C4A C 0.28801(10) 0.12932(10) 1.0549(2) 0.0152(5) Uani 1 1 d . . .
C5A C 0.31421(10) 0.19384(10) 1.0823(2) 0.0146(5) Uani 1 1 d . . .
C6A C 0.35460(11) 0.23653(11) 1.0041(2) 0.0170(5) Uani 1 1 d . . .
H6AA H 0.3655 0.2246 0.9330 0.020 Uiso 1 1 calc R U .
C7A C 0.37902(11) 0.29549(11) 1.0274(2) 0.0188(5) Uani 1 1 d . . .
H7AA H 0.4056 0.3233 0.9720 0.023 Uiso 1 1 calc R U .
C8A C 0.36441(11) 0.31358(11) 1.1323(2) 0.0188(5) Uani 1 1 d . . .
H8AA H 0.3810 0.3539 1.1489 0.023 Uiso 1 1 calc R U .
C9A C 0.32544(10) 0.27246(11) 1.2129(2) 0.0181(5) Uani 1 1 d . . .
H9AA H 0.3163 0.2848 1.2857 0.022 Uiso 1 1 calc R U .
C10A C 0.29978(10) 0.21320(10) 1.1873(2) 0.0159(5) Uani 1 1 d . . .
C11A C 0.24365(10) 0.10982(10) 0.9523(2) 0.0156(5) Uani 1 1 d . . .
C12A C 0.21265(11) 0.05122(11) 0.9179(2) 0.0186(5) Uani 1 1 d . . .
H12A H 0.2202 0.0240 0.9577 0.022 Uiso 1 1 calc R U .
C13A C 0.17111(11) 0.03176(11) 0.8271(2) 0.0193(5) Uani 1 1 d . . .
H13A H 0.1509 -0.0082 0.8051 0.023 Uiso 1 1 calc R U .
C14A C 0.15925(11) 0.07096(11) 0.7687(2) 0.0180(5) Uani 1 1 d . . .
C15A C 0.19004(11) 0.12918(11) 0.7990(2) 0.0185(5) Uani 1 1 d . . .
H15A H 0.1828 0.1563 0.7578 0.022 Uiso 1 1 calc R U .
C16A C 0.23145(11) 0.14806(10) 0.8894(2) 0.0174(5) Uani 1 1 d . . .
H16A H 0.2522 0.1882 0.9092 0.021 Uiso 1 1 calc R U .
C17A C 0.33665(11) 0.11660(11) 1.0186(2) 0.0199(5) Uani 1 1 d . . .
H17A H 0.3535 0.1356 0.9417 0.030 Uiso 1 1 calc R U .
H17B H 0.3204 0.0745 1.0104 0.030 Uiso 1 1 calc R U .
H17C H 0.3669 0.1316 1.0805 0.030 Uiso 1 1 calc R U .
C18A C 0.20941(12) 0.08528(12) 1.3653(2) 0.0227(5) Uani 1 1 d . . .
H18A H 0.2445 0.0913 1.4069 0.034 Uiso 1 1 calc R U .
H18B H 0.1831 0.0436 1.3529 0.034 Uiso 1 1 calc R U .
H18C H 0.1899 0.1012 1.4140 0.034 Uiso 1 1 calc R U .
C19A C 0.17227(11) 0.10894(11) 1.1794(2) 0.0217(5) Uani 1 1 d . . .
H19A H 0.1495 0.1186 1.2343 0.033 Uiso 1 1 calc R U .
H19B H 0.1484 0.0686 1.1521 0.033 Uiso 1 1 calc R U .
H19C H 0.1844 0.1351 1.1099 0.033 Uiso 1 1 calc R U .
O1B O 0.08489(8) 0.26364(8) 0.02737(16) 0.0186(4) Uani 1 1 d . . .
O2B O 0.06500(9) 0.11949(9) 0.64765(18) 0.0245(4) Uani 1 1 d . . .
H2BB H 0.0797(18) 0.1056(18) 0.652(4) 0.029 Uiso 1 1 d . U .
C2B C 0.13521(11) 0.25601(11) 0.0270(2) 0.0185(5) Uani 1 1 d . . .
H2BA H 0.1709 0.2942 0.0105 0.022 Uiso 1 1 calc R U .
C3B C 0.14055(11) 0.23387(11) 0.1483(2) 0.0193(5) Uani 1 1 d . . .
H3BA H 0.1733 0.2261 0.1464 0.023 Uiso 1 1 calc R U .
H3BB H 0.1046 0.1967 0.1652 0.023 Uiso 1 1 calc R U .
C4B C 0.15086(10) 0.27765(10) 0.2513(2) 0.0161(5) Uani 1 1 d . . .
C5B C 0.11652(10) 0.30820(10) 0.2248(2) 0.0151(5) Uani 1 1 d . . .
C6B C 0.11638(11) 0.34832(10) 0.3067(2) 0.0169(5) Uani 1 1 d . . .
H6BA H 0.1385 0.3565 0.3786 0.020 Uiso 1 1 calc R U .
C7B C 0.08500(11) 0.37631(11) 0.2858(2) 0.0194(5) Uani 1 1 d . . .
H7BA H 0.0856 0.4032 0.3427 0.023 Uiso 1 1 calc R U .
C8B C 0.05257(11) 0.36454(11) 0.1802(2) 0.0193(5) Uani 1 1 d . . .
H8BA H 0.0299 0.3826 0.1662 0.023 Uiso 1 1 calc R U .
C9B C 0.05334(11) 0.32688(11) 0.0966(2) 0.0184(5) Uani 1 1 d . . .
H9BA H 0.0320 0.3197 0.0240 0.022 Uiso 1 1 calc R U .
C10B C 0.08552(10) 0.29908(10) 0.1180(2) 0.0159(5) Uani 1 1 d . . .
C11B C 0.13066(10) 0.24081(10) 0.3668(2) 0.0147(5) Uani 1 1 d . . .
C12B C 0.16256(11) 0.21569(11) 0.4115(2) 0.0175(5) Uani 1 1 d . . .
H12B H 0.1992 0.2261 0.3767 0.021 Uiso 1 1 calc R U .
C13B C 0.14166(11) 0.17592(11) 0.5054(2) 0.0179(5) Uani 1 1 d . . .
H13B H 0.1639 0.1595 0.5342 0.022 Uiso 1 1 calc R U .
C14B C 0.08825(11) 0.16023(11) 0.5572(2) 0.0174(5) Uani 1 1 d . . .
C15B C 0.05621(11) 0.18512(11) 0.5165(2) 0.0184(5) Uani 1 1 d . . .
H15B H 0.0201 0.1754 0.5531 0.022 Uiso 1 1 calc R U .
C16B C 0.07753(11) 0.22467(11) 0.4211(2) 0.0163(5) Uani 1 1 d . . .
H16B H 0.0551 0.2410 0.3926 0.020 Uiso 1 1 calc R U .
C17B C 0.21592(11) 0.32424(12) 0.2576(3) 0.0216(5) Uani 1 1 d . . .
H17D H 0.2224 0.3506 0.3249 0.032 Uiso 1 1 calc R U .
H17E H 0.2276 0.3464 0.1824 0.032 Uiso 1 1 calc R U .
H17F H 0.2391 0.3053 0.2695 0.032 Uiso 1 1 calc R U .
C18B C 0.12628(13) 0.21397(12) -0.0733(3) 0.0251(6) Uani 1 1 d . . .
H18D H 0.1186 0.2281 -0.1485 0.038 Uiso 1 1 calc R U .
H18E H 0.0931 0.1757 -0.0541 0.038 Uiso 1 1 calc R U .
H18F H 0.1613 0.2108 -0.0823 0.038 Uiso 1 1 calc R U .
Cl1 Cl 0.04628(3) -0.02459(3) 1.32859(9) 0.0426(2) Uani 1 1 d . . .
Cl2 Cl 0.0000 0.0000 1.11885(14) 0.0534(4) Uani 1 3 d S T P
C1 C 0.0000 0.0000 1.2752(5) 0.0296(10) Uani 1 3 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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 O1A C2A 117.89(19) . .
C14A O2A H2AB 106(4) . .
O1A C2A C18A 104.6(2) . .
O1A C2A C3A 109.04(19) . .
C18A C2A C3A 110.0(2) . .
O1A C2A C19A 108.03(19) . .
C18A C2A C19A 110.6(2) . .
C3A C2A C19A 114.1(2) . .
C2A C3A C4A 115.21(19) . .
C2A C3A H3AA 108.5 . .
C4A C3A H3AA 108.5 . .
C2A C3A H3AB 108.5 . .
C4A C3A H3AB 108.5 . .
H3AA C3A H3AB 107.5 . .
C5A C4A C11A 111.73(19) . .
C5A C4A C3A 107.7(2) . .
C11A C4A C3A 112.39(19) . .
C5A C4A C17A 109.69(19) . .
C11A C4A C17A 108.5(2) . .
C3A C4A C17A 106.71(19) . .
C6A C5A C10A 117.2(2) . .
C6A C5A C4A 121.3(2) . .
C10A C5A C4A 121.5(2) . .
C7A C6A C5A 122.2(2) . .
C7A C6A H6AA 118.9 . .
C5A C6A H6AA 118.9 . .
C6A C7A C8A 119.6(2) . .
C6A C7A H7AA 120.2 . .
C8A C7A H7AA 120.2 . .
C7A C8A C9A 119.8(2) . .
C7A C8A H8AA 120.1 . .
C9A C8A H8AA 120.1 . .
C8A C9A C10A 120.3(2) . .
C8A C9A H9AA 119.8 . .
C10A C9A H9AA 119.8 . .
O1A C10A C9A 114.8(2) . .
O1A C10A C5A 124.3(2) . .
C9A C10A C5A 120.9(2) . .
C16A C11A C12A 116.6(2) . .
C16A C11A C4A 123.1(2) . .
C12A C11A C4A 120.3(2) . .
C13A C12A C11A 121.8(2) . .
C13A C12A H12A 119.1 . .
C11A C12A H12A 119.1 . .
C14A C13A C12A 119.7(2) . .
C14A C13A H13A 120.1 . .
C12A C13A H13A 120.1 . .
O2A C14A C15A 118.4(2) . .
O2A C14A C13A 121.9(2) . .
C15A C14A C13A 119.7(2) . .
C14A C15A C16A 120.0(2) . .
C14A C15A H15A 120.0 . .
C16A C15A H15A 120.0 . .
C15A C16A C11A 122.0(2) . .
C15A C16A H16A 119.0 . .
C11A C16A H16A 119.0 . .
C4A C17A H17A 109.5 . .
C4A C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
C4A C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
C2A C18A H18A 109.5 . .
C2A C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C2A C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
C2A C19A H19A 109.5 . .
C2A C19A H19B 109.5 . .
H19A C19A H19B 109.5 . .
C2A C19A H19C 109.5 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
C10B O1B C2B 113.71(19) . .
C14B O2B H2BB 110(4) . .
O1B C2B C3B 109.0(2) . .
O1B C2B C18B 106.9(2) . .
C3B C2B C18B 112.6(2) . .
O1B C2B H2BA 109.4 . .
C3B C2B H2BA 109.4 . .
C18B C2B H2BA 109.4 . .
C2B C3B C4B 112.6(2) . .
C2B C3B H3BA 109.1 . .
C4B C3B H3BA 109.1 . .
C2B C3B H3BB 109.1 . .
C4B C3B H3BB 109.1 . .
H3BA C3B H3BB 107.8 . .
C5B C4B C11B 112.9(2) . .
C5B C4B C17B 108.08(19) . .
C11B C4B C17B 111.5(2) . .
C5B C4B C3B 109.1(2) . .
C11B C4B C3B 105.34(19) . .
C17B C4B C3B 109.9(2) . .
C10B C5B C6B 117.3(2) . .
C10B C5B C4B 122.1(2) . .
C6B C5B C4B 120.6(2) . .
C7B C6B C5B 121.9(2) . .
C7B C6B H6BA 119.0 . .
C5B C6B H6BA 119.0 . .
C6B C7B C8B 119.4(2) . .
C6B C7B H7BA 120.3 . .
C8B C7B H7BA 120.3 . .
C9B C8B C7B 120.0(2) . .
C9B C8B H8BA 120.0 . .
C7B C8B H8BA 120.0 . .
C8B C9B C10B 120.2(2) . .
C8B C9B H9BA 119.9 . .
C10B C9B H9BA 119.9 . .
O1B C10B C5B 123.2(2) . .
O1B C10B C9B 115.8(2) . .
C5B C10B C9B 121.0(2) . .
C16B C11B C12B 117.3(2) . .
C16B C11B C4B 122.4(2) . .
C12B C11B C4B 119.7(2) . .
C13B C12B C11B 121.4(2) . .
C13B C12B H12B 119.3 . .
C11B C12B H12B 119.3 . .
C14B C13B C12B 120.0(2) . .
C14B C13B H13B 120.0 . .
C12B C13B H13B 120.0 . .
O2B C14B C15B 118.1(2) . .
O2B C14B C13B 121.9(2) . .
C15B C14B C13B 119.9(2) . .
C14B C15B C16B 119.4(2) . .
C14B C15B H15B 120.3 . .
C16B C15B H15B 120.3 . .
C11B C16B C15B 121.9(2) . .
C11B C16B H16B 119.0 . .
C15B C16B H16B 119.0 . .
C4B C17B H17D 109.5 . .
C4B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C4B C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C2B C18B H18D 109.5 . .
C2B C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C2B C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
Cl2 C1 Cl1 109.75(18) . .
Cl2 C1 Cl1 109.75(18) . 3
Cl1 C1 Cl1 109.20(18) . 3
Cl2 C1 Cl1 109.75(18) . 2
Cl1 C1 Cl1 109.19(18) . 2
Cl1 C1 Cl1 109.19(18) 3 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C10A 1.366(3) .
O1A C2A 1.459(3) .
O2A C14A 1.383(3) .
O2A H2AB 0.69(4) .
C2A C18A 1.518(4) .
C2A C3A 1.523(3) .
C2A C19A 1.527(3) .
C3A C4A 1.543(3) .
C3A H3AA 0.9900 .
C3A H3AB 0.9900 .
C4A C5A 1.523(3) .
C4A C11A 1.533(3) .
C4A C17A 1.544(3) .
C5A C6A 1.406(3) .
C5A C10A 1.405(4) .
C6A C7A 1.387(3) .
C6A H6AA 0.9500 .
C7A C8A 1.389(4) .
C7A H7AA 0.9500 .
C8A C9A 1.392(4) .
C8A H8AA 0.9500 .
C9A C10A 1.396(3) .
C9A H9AA 0.9500 .
C11A C16A 1.399(3) .
C11A C12A 1.402(3) .
C12A C13A 1.390(4) .
C12A H12A 0.9500 .
C13A C14A 1.391(4) .
C13A H13A 0.9500 .
C14A C15A 1.381(4) .
C15A C16A 1.386(4) .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
C18A H18A 0.9800 .
C18A H18B 0.9800 .
C18A H18C 0.9800 .
C19A H19A 0.9800 .
C19A H19B 0.9800 .
C19A H19C 0.9800 .
O1B C10B 1.374(3) .
O1B C2B 1.448(3) .
O2B C14B 1.377(3) .
O2B H2BB 0.66(4) .
C2B C3B 1.507(4) .
C2B C18B 1.511(4) .
C2B H2BA 1.0000 .
C3B C4B 1.556(3) .
C3B H3BA 0.9900 .
C3B H3BB 0.9900 .
C4B C5B 1.522(3) .
C4B C11B 1.540(3) .
C4B C17B 1.544(3) .
C5B C10B 1.396(4) .
C5B C6B 1.403(3) .
C6B C7B 1.386(3) .
C6B H6BA 0.9500 .
C7B C8B 1.397(4) .
C7B H7BA 0.9500 .
C8B C9B 1.374(4) .
C8B H8BA 0.9500 .
C9B C10B 1.401(3) .
C9B H9BA 0.9500 .
C11B C16B 1.391(3) .
C11B C12B 1.406(3) .
C12B C13B 1.389(4) .
C12B H12B 0.9500 .
C13B C14B 1.388(4) .
C13B H13B 0.9500 .
C14B C15B 1.389(3) .
C15B C16B 1.398(4) .
C15B H15B 0.9500 .
C16B H16B 0.9500 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
Cl1 C1 1.759(2) .
Cl2 C1 1.740(6) .
C1 Cl1 1.759(2) 3
C1 Cl1 1.759(2) 2
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 H2AB O2B 0.69(4) 2.07(4) 2.751(3) 168(5) 3
O2B H2BB O2A 0.66(4) 2.09(4) 2.748(3) 172(5) .
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 O1A C2A C18A 158.8(2)
C10A O1A C2A C3A 41.2(3)
C10A O1A C2A C19A -83.3(2)
O1A C2A C3A C4A -57.8(3)
C18A C2A C3A C4A -172.0(2)
C19A C2A C3A C4A 63.0(3)
C2A C3A C4A C5A 44.1(3)
C2A C3A C4A C11A -79.4(3)
C2A C3A C4A C17A 161.8(2)
C11A C4A C5A C6A -72.9(3)
C3A C4A C5A C6A 163.1(2)
C17A C4A C5A C6A 47.4(3)
C11A C4A C5A C10A 108.1(2)
C3A C4A C5A C10A -15.8(3)
C17A C4A C5A C10A -131.6(2)
C10A C5A C6A C7A -0.9(4)
C4A C5A C6A C7A -179.9(2)
C5A C6A C7A C8A 1.4(4)
C6A C7A C8A C9A 0.0(4)
C7A C8A C9A C10A -1.8(4)
C2A O1A C10A C9A 168.2(2)
C2A O1A C10A C5A -15.1(3)
C8A C9A C10A O1A 179.1(2)
C8A C9A C10A C5A 2.3(4)
C6A C5A C10A O1A -177.5(2)
C4A C5A C10A O1A 1.5(4)
C6A C5A C10A C9A -0.9(3)
C4A C5A C10A C9A 178.1(2)
C5A C4A C11A C16A 2.6(3)
C3A C4A C11A C16A 123.9(3)
C17A C4A C11A C16A -118.4(3)
C5A C4A C11A C12A -176.8(2)
C3A C4A C11A C12A -55.6(3)
C17A C4A C11A C12A 62.1(3)
C16A C11A C12A C13A -1.0(4)
C4A C11A C12A C13A 178.5(2)
C11A C12A C13A C14A -0.5(4)
C12A C13A C14A O2A -178.1(2)
C12A C13A C14A C15A 1.9(4)
O2A C14A C15A C16A 178.3(2)
C13A C14A C15A C16A -1.7(4)
C14A C15A C16A C11A 0.2(4)
C12A C11A C16A C15A 1.2(4)
C4A C11A C16A C15A -178.3(2)
C10B O1B C2B C3B 55.3(3)
C10B O1B C2B C18B 177.3(2)
O1B C2B C3B C4B -62.6(3)
C18B C2B C3B C4B 179.0(2)
C2B C3B C4B C5B 36.1(3)
C2B C3B C4B C11B 157.5(2)
C2B C3B C4B C17B -82.3(3)
C11B C4B C5B C10B -121.3(2)
C17B C4B C5B C10B 114.9(3)
C3B C4B C5B C10B -4.6(3)
C11B C4B C5B C6B 60.6(3)
C17B C4B C5B C6B -63.2(3)
C3B C4B C5B C6B 177.3(2)
C10B C5B C6B C7B 2.6(4)
C4B C5B C6B C7B -179.2(2)
C5B C6B C7B C8B -0.1(4)
C6B C7B C8B C9B -2.0(4)
C7B C8B C9B C10B 1.5(4)
C2B O1B C10B C5B -24.2(3)
C2B O1B C10B C9B 154.9(2)
C6B C5B C10B O1B 176.1(2)
C4B C5B C10B O1B -2.1(4)
C6B C5B C10B C9B -3.0(3)
C4B C5B C10B C9B 178.8(2)
C8B C9B C10B O1B -178.1(2)
C8B C9B C10B C5B 1.0(4)
C5B C4B C11B C16B 16.5(3)
C17B C4B C11B C16B 138.4(2)
C3B C4B C11B C16B -102.5(2)
C5B C4B C11B C12B -172.2(2)
C17B C4B C11B C12B -50.3(3)
C3B C4B C11B C12B 68.8(3)
C16B C11B C12B C13B 0.6(4)
C4B C11B C12B C13B -171.1(2)
C11B C12B C13B C14B 0.0(4)
C12B C13B C14B O2B 177.7(2)
C12B C13B C14B C15B -1.2(4)
O2B C14B C15B C16B -177.2(2)
C13B C14B C15B C16B 1.8(4)
C12B C11B C16B C15B 0.0(4)
C4B C11B C16B C15B 171.5(2)
C14B C15B C16B C11B -1.2(4)
