#------------------------------------------------------------------------------
#$Date: 2017-08-08 04:58:20 +0300 (Tue, 08 Aug 2017) $
#$Revision: 199628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/88/7228860.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_7228860
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         '6(C17 H18 O2),C Cl4'
_chemical_formula_sum            'C103 H108 Cl4 O12'
_chemical_formula_weight         1679.69
_chemical_name_common
'JACQ02 Quasiracemate, 2R,4R AND 2R,4S nor methyl analogues0.33 Tetrachloromethane solvate'
_chemical_name_systematic
'2R,4R-4-p-hydroxyphenyl-2,4-dimethylchroman,2R,4S-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   geom
_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            3
_cell_length_a                   26.3307(3)
_cell_length_b                   26.3307(3)
_cell_length_c                   11.1874(3)
_cell_measurement_reflns_used    10075
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      76.0617
_cell_measurement_theta_min      3.3542
_cell_volume                     6717.1(2)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0168
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15436
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.495
_diffrn_reflns_theta_min         3.357
_exptl_absorpt_coefficient_mu    1.694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72099
_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    1.246
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2670
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.450
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 2783 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.037(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5891
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0850P)²+9.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.937
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                5838
_reflns_number_total             5891
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01275f2.cif
_cod_data_source_block           p11028
_cod_database_code               7228860
_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   0.485
_shelx_estimated_absorpt_t_max   0.516
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.08579(10) 0.26510(10) -0.3337(2) 0.0214(4) Uani 1 1 d . . . . .
O2A O 0.06513(12) 0.11793(10) 0.2858(2) 0.0292(5) Uani 1 1 d . . . . .
H2A H 0.0825 0.0984 0.2868 0.035 Uiso 1 1 calc R U . . .
C2A C 0.13507(13) 0.25521(14) -0.3330(3) 0.0224(6) Uani 1 1 d . . . . .
H2B H 0.1720 0.2931 -0.3482 0.027 Uiso 1 1 calc R U . . .
C3A C 0.13855(13) 0.23171(13) -0.2121(3) 0.0213(6) Uani 1 1 d . . . . .
H3AA H 0.1703 0.2220 -0.2132 0.026 Uiso 1 1 calc R U . . .
H3AB H 0.1012 0.1951 -0.1961 0.026 Uiso 1 1 calc R U . . .
C4A C 0.15036(13) 0.27611(13) -0.1096(3) 0.0184(6) Uani 1 1 d . . . . .
C5A C 0.11635(12) 0.30823(13) -0.1350(3) 0.0174(6) Uani 1 1 d . . . . .
C6A C 0.11634(13) 0.34779(14) -0.0528(3) 0.0206(6) Uani 1 1 d . . . . .
H6AA H 0.1376 0.3548 0.0197 0.025 Uiso 1 1 calc R U . . .
C7A C 0.08595(14) 0.37737(14) -0.0739(3) 0.0227(6) Uani 1 1 d . . . . .
H7AA H 0.0866 0.4043 -0.0166 0.027 Uiso 1 1 calc R U . . .
C8A C 0.05449(14) 0.36725(14) -0.1797(3) 0.0217(6) Uani 1 1 d . . . . .
H8AA H 0.0323 0.3862 -0.1935 0.026 Uiso 1 1 calc R U . . .
C9A C 0.05551(13) 0.32968(13) -0.2645(3) 0.0200(6) Uani 1 1 d . . . . .
H9AA H 0.0351 0.3237 -0.3378 0.024 Uiso 1 1 calc R U . . .
C10A C 0.08659(12) 0.30057(12) -0.2425(3) 0.0172(6) Uani 1 1 d . . . . .
C11A C 0.12983(13) 0.23926(13) 0.0044(3) 0.0180(6) Uani 1 1 d . . . . .
C12A C 0.07539(14) 0.22143(14) 0.0563(3) 0.0209(6) Uani 1 1 d . . . . .
H12A H 0.0520 0.2366 0.0260 0.025 Uiso 1 1 calc R U . . .
C13A C 0.05424(14) 0.18205(14) 0.1512(3) 0.0224(6) Uani 1 1 d . . . . .
H13A H 0.0174 0.1715 0.1862 0.027 Uiso 1 1 calc R U . . .
C14A C 0.08711(14) 0.15828(13) 0.1942(3) 0.0200(6) Uani 1 1 d . . . . .
C15A C 0.14191(14) 0.17503(14) 0.1448(3) 0.0210(6) Uani 1 1 d . . . . .
H15A H 0.1649 0.1594 0.1751 0.025 Uiso 1 1 calc R U . . .
C16A C 0.16242(14) 0.21475(14) 0.0510(3) 0.0211(6) Uani 1 1 d . . . . .
H16A H 0.1996 0.2257 0.0171 0.025 Uiso 1 1 calc R U . . .
C17A C 0.21571(13) 0.32247(14) -0.1041(3) 0.0242(7) Uani 1 1 d . . . . .
H17A H 0.2234 0.3464 -0.0320 0.036 Uiso 1 1 calc R U . . .
H17B H 0.2263 0.3477 -0.1749 0.036 Uiso 1 1 calc R U . . .
H17C H 0.2391 0.3030 -0.1020 0.036 Uiso 1 1 calc R U . . .
C18A C 0.12531(16) 0.21293(16) -0.4327(3) 0.0290(7) Uani 1 1 d . . . . .
H18A H 0.1211 0.2291 -0.5084 0.044 Uiso 1 1 calc R U . . .
H18B H 0.0896 0.1755 -0.4169 0.044 Uiso 1 1 calc R U . . .
H18C H 0.1589 0.2066 -0.4377 0.044 Uiso 1 1 calc R U . . .
O1B O -0.17681(10) 0.08304(10) 0.9085(2) 0.0233(5) Uani 1 1 d . . . . .
O2B O -0.05149(12) 0.06491(12) 0.3236(2) 0.0303(5) Uani 1 1 d . . . . .
H2C H -0.0149 0.0852 0.3167 0.036 Uiso 1 1 calc R U . . .
C2B C -0.11646(13) 0.10621(13) 0.8710(3) 0.0230(6) Uani 1 1 d . . . . .
H2D H -0.1142 0.0786 0.8129 0.028 Uiso 1 1 calc R U . . .
C3B C -0.09481(13) 0.16521(13) 0.8120(3) 0.0210(6) Uani 1 1 d . . . . .
H3C H -0.0526 0.1827 0.7932 0.025 Uiso 1 1 calc R U . . .
H3D H -0.0993 0.1917 0.8684 0.025 Uiso 1 1 calc R U . . .
C4B C -0.12866(13) 0.15998(13) 0.6968(3) 0.0182(6) Uani 1 1 d . . . . .
C5B C -0.19406(13) 0.12087(12) 0.7238(3) 0.0180(6) Uani 1 1 d . . . . .
C6B C -0.23664(14) 0.11955(13) 0.6467(3) 0.0206(6) Uani 1 1 d . . . . .
H6B H -0.2243 0.1431 0.5766 0.025 Uiso 1 1 calc R U . . .
C7B C -0.29626(14) 0.08492(14) 0.6693(3) 0.0241(6) Uani 1 1 d . . . . .
H7B H -0.3243 0.0838 0.6142 0.029 Uiso 1 1 calc R U . . .
C8B C -0.31435(13) 0.05199(14) 0.7738(3) 0.0232(6) Uani 1 1 d . . . . .
H8B H -0.3550 0.0288 0.7912 0.028 Uiso 1 1 calc R U . . .
C9B C -0.27349(14) 0.05279(13) 0.8525(3) 0.0224(6) Uani 1 1 d . . . . .
H9B H -0.2861 0.0308 0.9245 0.027 Uiso 1 1 calc R U . . .
C10B C -0.21356(14) 0.08604(13) 0.8263(3) 0.0200(6) Uani 1 1 d . . . . .
C11B C -0.10908(13) 0.13397(13) 0.5954(3) 0.0174(6) Uani 1 1 d . . . . .
C12B C -0.05063(13) 0.16397(14) 0.5562(3) 0.0216(6) Uani 1 1 d . . . . .
H12B H -0.0237 0.2004 0.5921 0.026 Uiso 1 1 calc R U . . .
C13B C -0.03148(14) 0.14136(14) 0.4660(3) 0.0234(6) Uani 1 1 d . . . . .
H13B H 0.0083 0.1623 0.4410 0.028 Uiso 1 1 calc R U . . .
C14B C -0.07014(14) 0.08847(14) 0.4123(3) 0.0205(6) Uani 1 1 d . . . . .
C15B C -0.12809(14) 0.05837(14) 0.4479(3) 0.0229(6) Uani 1 1 d . . . . .
H15B H -0.1549 0.0225 0.4103 0.027 Uiso 1 1 calc R U . . .
C16B C -0.14700(14) 0.08087(13) 0.5393(3) 0.0206(6) Uani 1 1 d . . . . .
H16B H -0.1868 0.0595 0.5641 0.025 Uiso 1 1 calc R U . . .
C17B C -0.11585(14) 0.22179(13) 0.6615(3) 0.0234(6) Uani 1 1 d . . . . .
H17D H -0.1287 0.2381 0.7257 0.035 Uiso 1 1 calc R U . . .
H17E H -0.1370 0.2195 0.5878 0.035 Uiso 1 1 calc R U . . .
H17F H -0.0736 0.2472 0.6484 0.035 Uiso 1 1 calc R U . . .
C18B C -0.08201(16) 0.11014(18) 0.9829(4) 0.0358(8) Uani 1 1 d . . . . .
H18D H -0.0969 0.0708 1.0163 0.054 Uiso 1 1 calc R U . . .
H18E H -0.0865 0.1351 1.0419 0.054 Uiso 1 1 calc R U . . .
H18F H -0.0404 0.1270 0.9626 0.054 Uiso 1 1 calc R U . . .
Cl1A Cl -0.02659(13) 0.04580(14) 0.6797(4) 0.1041(8) Uani 0.707(4) 1 d D . P A
1
Cl2A Cl 0.0000 0.0000 0.8713(13) 0.350(8) Uani 0.707(4) 3 d DS T P A 1
C1A C 0.0000 0.0000 0.7300(17) 0.350(8) Uani 0.707(4) 3 d DS T P A 1
Cl1B Cl 0.0234(3) -0.0467(3) 0.9082(9) 0.1041(8) Uani 0.293(4) 1 d D . P A 2
Cl2B Cl 0.0000 0.0000 0.7300(17) 0.350(8) Uani 0.293(4) 3 d DS T P A 2
C1B C 0.0000 0.0000 0.8713(13) 0.350(8) Uani 0.293(4) 3 d DS T P A 2
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 114.1(2) . .
C14A O2A H2A 109.5 . .
O1A C2A C18A 107.0(3) . .
O1A C2A C3A 108.8(2) . .
C18A C2A C3A 112.6(3) . .
O1A C2A H2B 109.5 . .
C18A C2A H2B 109.5 . .
C3A C2A H2B 109.5 . .
C2A C3A C4A 112.5(2) . .
C2A C3A H3AA 109.1 . .
C4A C3A H3AA 109.1 . .
C2A C3A H3AB 109.1 . .
C4A C3A H3AB 109.1 . .
H3AA C3A H3AB 107.8 . .
C11A C4A C17A 111.9(2) . .
C11A C4A C5A 112.7(2) . .
C17A C4A C5A 107.5(2) . .
C11A C4A C3A 105.3(2) . .
C17A C4A C3A 110.5(2) . .
C5A C4A C3A 109.0(2) . .
C6A C5A C10A 118.0(3) . .
C6A C5A C4A 120.6(3) . .
C10A C5A C4A 121.4(3) . .
C7A C6A C5A 121.6(3) . .
C7A C6A H6AA 119.2 . .
C5A C6A H6AA 119.2 . .
C6A C7A C8A 119.5(3) . .
C6A C7A H7AA 120.2 . .
C8A C7A H7AA 120.2 . .
C9A C8A C7A 119.9(3) . .
C9A C8A H8AA 120.0 . .
C7A C8A H8AA 120.0 . .
C8A C9A C10A 119.9(3) . .
C8A C9A H9AA 120.0 . .
C10A C9A H9AA 120.0 . .
O1A C10A C5A 123.7(3) . .
O1A C10A C9A 115.3(3) . .
C5A C10A C9A 121.0(3) . .
C12A C11A C16A 116.9(3) . .
C12A C11A C4A 122.7(3) . .
C16A C11A C4A 119.8(3) . .
C13A C12A C11A 122.0(3) . .
C13A C12A H12A 119.0 . .
C11A C12A H12A 119.0 . .
C14A C13A C12A 119.7(3) . .
C14A C13A H13A 120.2 . .
C12A C13A H13A 120.2 . .
O2A C14A C13A 119.4(3) . .
O2A C14A C15A 120.5(3) . .
C13A C14A C15A 120.1(3) . .
C16A C15A C14A 119.3(3) . .
C16A C15A H15A 120.3 . .
C14A C15A H15A 120.3 . .
C15A C16A C11A 122.0(3) . .
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 . .
C10B O1B C2B 116.1(2) . .
C14B O2B H2C 109.5 . .
O1B C2B C3B 109.2(2) . .
O1B C2B C18B 106.4(3) . .
C3B C2B C18B 112.6(3) . .
O1B C2B H2D 109.5 . .
C3B C2B H2D 109.5 . .
C18B C2B H2D 109.5 . .
C2B C3B C4B 111.8(2) . .
C2B C3B H3C 109.3 . .
C4B C3B H3C 109.3 . .
C2B C3B H3D 109.3 . .
C4B C3B H3D 109.3 . .
H3C C3B H3D 107.9 . .
C5B C4B C3B 107.6(2) . .
C5B C4B C17B 109.9(2) . .
C3B C4B C17B 108.1(2) . .
C5B C4B C11B 111.1(2) . .
C3B C4B C11B 110.5(2) . .
C17B C4B C11B 109.6(2) . .
C10B C5B C6B 117.6(3) . .
C10B C5B C4B 121.6(3) . .
C6B C5B C4B 120.8(3) . .
C7B C6B C5B 122.1(3) . .
C7B C6B H6B 118.9 . .
C5B C6B H6B 118.9 . .
C6B C7B C8B 119.0(3) . .
C6B C7B H7B 120.5 . .
C8B C7B H7B 120.5 . .
C9B C8B C7B 120.3(3) . .
C9B C8B H8B 119.8 . .
C7B C8B H8B 119.8 . .
C8B C9B C10B 120.1(3) . .
C8B C9B H9B 120.0 . .
C10B C9B H9B 120.0 . .
O1B C10B C5B 123.6(3) . .
O1B C10B C9B 115.6(3) . .
C5B C10B C9B 120.8(3) . .
C16B C11B C12B 117.2(3) . .
C16B C11B C4B 123.1(3) . .
C12B C11B C4B 119.7(3) . .
C13B C12B C11B 121.1(3) . .
C13B C12B H12B 119.4 . .
C11B C12B H12B 119.4 . .
C14B C13B C12B 120.3(3) . .
C14B C13B H13B 119.8 . .
C12B C13B H13B 119.8 . .
C15B C14B C13B 119.8(3) . .
C15B C14B O2B 119.2(3) . .
C13B C14B O2B 121.0(3) . .
C14B C15B C16B 119.7(3) . .
C14B C15B H15B 120.1 . .
C16B C15B H15B 120.1 . .
C15B C16B C11B 121.8(3) . .
C15B C16B H16B 119.1 . .
C11B C16B H16B 119.1 . .
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 . .
Cl2A C1A Cl1A 108.6(6) . 3
Cl2A C1A Cl1A 108.6(6) . 2
Cl1A C1A Cl1A 110.3(6) 3 2
Cl2A C1A Cl1A 108.6(6) . .
Cl1A C1A Cl1A 110.3(6) 3 .
Cl1A C1A Cl1A 110.3(6) 2 .
Cl1B C1B Cl1B 114.2(5) 2 3
Cl1B C1B Cl1B 114.2(5) 2 .
Cl1B C1B Cl1B 114.2(5) 3 .
Cl1B C1B Cl2B 104.2(6) 2 .
Cl1B C1B Cl2B 104.2(6) 3 .
Cl1B C1B Cl2B 104.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C10A 1.376(4) .
O1A C2A 1.446(4) .
O2A C14A 1.378(4) .
O2A H2A 0.8400 .
C2A C18A 1.504(4) .
C2A C3A 1.510(4) .
C2A H2B 1.0000 .
C3A C4A 1.554(4) .
C3A H3AA 0.9900 .
C3A H3AB 0.9900 .
C4A C11A 1.528(4) .
C4A C17A 1.534(4) .
C4A C5A 1.535(4) .
C5A C6A 1.390(4) .
C5A C10A 1.394(4) .
C6A C7A 1.388(4) .
C6A H6AA 0.9500 .
C7A C8A 1.391(5) .
C7A H7AA 0.9500 .
C8A C9A 1.381(5) .
C8A H8AA 0.9500 .
C9A C10A 1.395(4) .
C9A H9AA 0.9500 .
C11A C12A 1.392(4) .
C11A C16A 1.406(4) .
C12A C13A 1.390(5) .
C12A H12A 0.9500 .
C13A C14A 1.384(4) .
C13A H13A 0.9500 .
C14A C15A 1.395(4) .
C15A C16A 1.386(5) .
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 .
O1B C10B 1.366(4) .
O1B C2B 1.450(4) .
O2B C14B 1.384(4) .
O2B H2C 0.8400 .
C2B C3B 1.513(4) .
C2B C18B 1.519(4) .
C2B H2D 1.0000 .
C3B C4B 1.533(4) .
C3B H3C 0.9900 .
C3B H3D 0.9900 .
C4B C5B 1.531(4) .
C4B C17B 1.539(4) .
C4B C11B 1.541(4) .
C5B C10B 1.395(4) .
C5B C6B 1.401(4) .
C6B C7B 1.389(4) .
C6B H6B 0.9500 .
C7B C8B 1.390(5) .
C7B H7B 0.9500 .
C8B C9B 1.382(5) .
C8B H8B 0.9500 .
C9B C10B 1.401(4) .
C9B H9B 0.9500 .
C11B C16B 1.397(4) .
C11B C12B 1.403(4) .
C12B C13B 1.389(5) .
C12B H12B 0.9500 .
C13B C14B 1.385(5) .
C13B H13B 0.9500 .
C14B C15B 1.381(4) .
C15B C16B 1.392(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 .
Cl1A C1A 1.762(6) .
Cl2A C1A 1.581(15) .
C1A Cl1A 1.762(6) 3
C1A Cl1A 1.762(6) 2
Cl1B C1B 1.680(7) .
Cl2B C1B 1.581(15) .
C1B Cl1B 1.680(7) 2
C1B Cl1B 1.680(7) 3
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 H2A O2B 0.84 1.90 2.724(4) 167.7 3
O2B H2C O2A 0.84 1.87 2.696(4) 169.2 .
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 176.4(3)
C10A O1A C2A C3A 54.5(3)
O1A C2A C3A C4A -63.1(3)
C18A C2A C3A C4A 178.4(3)
C2A C3A C4A C11A 159.1(2)
C2A C3A C4A C17A -79.9(3)
C2A C3A C4A C5A 38.0(3)
C11A C4A C5A C6A 59.3(4)
C17A C4A C5A C6A -64.4(4)
C3A C4A C5A C6A 175.8(3)
C11A C4A C5A C10A -123.3(3)
C17A C4A C5A C10A 113.0(3)
C3A C4A C5A C10A -6.8(4)
C10A C5A C6A C7A 2.4(4)
C4A C5A C6A C7A 179.9(3)
C5A C6A C7A C8A 0.2(5)
C6A C7A C8A C9A -2.4(5)
C7A C8A C9A C10A 2.0(5)
C2A O1A C10A C5A -23.8(4)
C2A O1A C10A C9A 155.6(3)
C6A C5A C10A O1A 176.5(3)
C4A C5A C10A O1A -1.0(4)
C6A C5A C10A C9A -2.9(4)
C4A C5A C10A C9A 179.6(3)
C8A C9A C10A O1A -178.7(3)
C8A C9A C10A C5A 0.7(4)
C17A C4A C11A C12A 140.9(3)
C5A C4A C11A C12A 19.7(4)
C3A C4A C11A C12A -99.0(3)
C17A C4A C11A C16A -48.5(4)
C5A C4A C11A C16A -169.7(3)
C3A C4A C11A C16A 71.6(3)
C16A C11A C12A C13A 1.1(5)
C4A C11A C12A C13A 171.9(3)
C11A C12A C13A C14A -1.7(5)
C12A C13A C14A O2A -178.0(3)
C12A C13A C14A C15A 1.7(5)
O2A C14A C15A C16A 178.6(3)
C13A C14A C15A C16A -1.2(5)
C14A C15A C16A C11A 0.6(5)
C12A C11A C16A C15A -0.5(5)
C4A C11A C16A C15A -171.6(3)
C10B O1B C2B C3B 46.5(3)
C10B O1B C2B C18B 168.2(3)
O1B C2B C3B C4B -64.2(3)
C18B C2B C3B C4B 177.9(3)
C2B C3B C4B C5B 46.6(3)
C2B C3B C4B C17B 165.2(3)
C2B C3B C4B C11B -74.9(3)
C3B C4B C5B C10B -15.1(4)
C17B C4B C5B C10B -132.6(3)
C11B C4B C5B C10B 106.0(3)
C3B C4B C5B C6B 163.9(3)
C17B C4B C5B C6B 46.5(4)
C11B C4B C5B C6B -75.0(3)
C10B C5B C6B C7B -0.3(4)
C4B C5B C6B C7B -179.4(3)
C5B C6B C7B C8B 2.2(5)
C6B C7B C8B C9B -1.4(5)
C7B C8B C9B C10B -1.1(5)
C2B O1B C10B C5B -15.1(4)
C2B O1B C10B C9B 166.8(3)
C6B C5B C10B O1B 179.7(3)
C4B C5B C10B O1B -1.2(4)
C6B C5B C10B C9B -2.3(4)
C4B C5B C10B C9B 176.8(3)
C8B C9B C10B O1B -178.8(3)
C8B C9B C10B C5B 3.1(5)
C5B C4B C11B C16B -1.3(4)
C3B C4B C11B C16B 118.1(3)
C17B C4B C11B C16B -122.9(3)
C5B C4B C11B C12B 179.0(3)
C3B C4B C11B C12B -61.6(3)
C17B C4B C11B C12B 57.4(4)
C16B C11B C12B C13B -0.4(5)
C4B C11B C12B C13B 179.3(3)
C11B C12B C13B C14B 0.3(5)
C12B C13B C14B C15B 0.6(5)
C12B C13B C14B O2B -178.9(3)
C13B C14B C15B C16B -1.2(5)
O2B C14B C15B C16B 178.3(3)
C14B C15B C16B C11B 1.0(5)
C12B C11B C16B C15B -0.2(5)
C4B C11B C16B C15B -179.9(3)
