#------------------------------------------------------------------------------
#$Date: 2019-11-24 00:47:20 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/72/4037230.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_4037230
loop_
_publ_author_name
'Ye, Qun'
'Zhang, Zhen'
'Png, Zhuang Mao'
'Neo, Wei Teng'
'Lin, Tingting'
'Zeng, Huining'
'Xu, Hui'
'Xu, Jianwei'
_publ_section_title
;
 Cyclization of Tetraaryl-Substituted Benzoquinones and Hydroquinones
 through the Scholl Reaction.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9219
_journal_page_last               9226
_journal_paper_doi               10.1021/acs.joc.6b01785
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety         'C24 H25.50 Cl1.50 O'
_chemical_formula_sum            'C24 H25.5 Cl1.5 O'
_chemical_formula_weight         384.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 111.283(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4628(12)
_cell_length_b                   6.9001(5)
_cell_length_c                   18.9585(19)
_cell_measurement_reflns_used    5521
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.611
_cell_measurement_theta_min      2.501
_cell_volume                     2006.7(3)
_computing_cell_refinement
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_collection       'APEX v2014.9.0'
_computing_data_reduction        'Saint, APEX v2014.9.0.'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX v2014.9.0.'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Sir 2014'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.794
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1363
_diffrn_reflns_av_unetI/netI     0.3515
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4836
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         63.611
_diffrn_reflns_theta_min         2.501
_exptl_absorpt_coefficient_mu    2.360
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0001(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3146
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1929
_refine_ls_R_factor_gt           0.0995
_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)+(0.1463P)²+1.6688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2515
_refine_ls_wR_factor_ref         0.2823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1594
_reflns_number_total             3146
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo6b01785_si_002.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C24 H25.50 Cl1.50 O'
_cod_database_code               4037230
_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   0.726
_shelx_estimated_absorpt_t_max   0.802
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_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
O1 O 0.3109(3) 0.7500 0.5135(3) 0.0223(15) Uani 1 2 d S T P . .
O2 O 0.5391(3) 0.7500 0.3664(3) 0.0249(16) Uani 1 2 d S T P . .
C1 C 0.3691(5) 0.7500 0.5873(4) 0.022(2) Uani 1 2 d S TU P . .
C2 C 0.3453(5) 0.7500 0.6491(4) 0.022(2) Uani 1 2 d S TU P . .
H2 H 0.2856 0.7500 0.6435 0.027 Uiso 1 2 calc R U P . .
C3 C 0.4105(5) 0.7500 0.7204(4) 0.030(2) Uani 1 2 d S TU P A .
C4 C 0.4967(6) 0.7500 0.7239(5) 0.035(2) Uani 1 2 d S TU P . .
H4 H 0.5420 0.7500 0.7724 0.042 Uiso 1 2 calc R U P . .
C5 C 0.5195(5) 0.7500 0.6613(4) 0.019(2) Uani 1 2 d S TU P . .
H5 H 0.5792 0.7500 0.6668 0.023 Uiso 1 2 calc R U P . .
C6 C 0.4549(5) 0.7500 0.5898(4) 0.017(2) Uani 1 2 d S TU P . .
C7 C 0.4486(5) 0.7500 0.5120(4) 0.020(2) Uani 1 2 d S TU P . .
C8 C 0.5082(5) 0.7500 0.4732(4) 0.0142(19) Uani 1 2 d S TU P . .
C9 C 0.6020(5) 0.7500 0.4958(4) 0.019(2) Uani 1 2 d S TU P . .
C10 C 0.6748(5) 0.7500 0.5629(4) 0.018(2) Uani 1 2 d S TU P . .
H10 H 0.6681 0.7500 0.6106 0.021 Uiso 1 2 calc R U P . .
C11 C 0.7553(5) 0.7500 0.5587(4) 0.023(2) Uani 1 2 d S TU P . .
H11 H 0.8045 0.7500 0.6046 0.027 Uiso 1 2 calc R U P . .
C12 C 0.7700(5) 0.7500 0.4898(4) 0.019(2) Uani 1 2 d S TU P . .
C13 C 0.6977(5) 0.7500 0.4232(4) 0.025(2) Uani 1 2 d S TU P . .
H13 H 0.7039 0.7500 0.3753 0.030 Uiso 1 2 calc R U P . .
C14 C 0.6166(5) 0.7500 0.4287(4) 0.018(2) Uani 1 2 d S TU P . .
C15 C 0.4733(5) 0.7500 0.3948(4) 0.019(2) Uani 1 2 d S TU P . .
C16 C 0.3836(5) 0.7500 0.3479(4) 0.021(2) Uani 1 2 d S TU P . .
C17 C 0.3510(5) 0.7500 0.2665(4) 0.021(2) Uani 1 2 d S TU P . .
C18 C 0.4072(5) 0.7500 0.2255(4) 0.024(2) Uani 1 2 d S TU P . .
H18 H 0.4684 0.7500 0.2525 0.029 Uiso 1 2 calc R U P . .
C19 C 0.3766(5) 0.7500 0.1474(4) 0.025(2) Uani 1 2 d S TU P . .
H19 H 0.4167 0.7500 0.1219 0.030 Uiso 1 2 calc R U P . .
C20 C 0.2852(5) 0.7500 0.1048(4) 0.022(2) Uani 1 2 d S TU P . .
C21 C 0.2320(5) 0.7500 0.1450(4) 0.018(2) Uani 1 2 d S TU P . .
H21 H 0.1708 0.7500 0.1178 0.022 Uiso 1 2 calc R U P . .
C22 C 0.2616(5) 0.7500 0.2239(4) 0.018(2) Uani 1 2 d S TU P . .
C23 C 0.1999(5) 0.7500 0.2637(4) 0.020(2) Uani 1 2 d S TU P . .
C24 C 0.1089(4) 0.7500 0.2242(4) 0.017(2) Uani 1 2 d S TU P . .
H24 H 0.0882 0.7500 0.1704 0.021 Uiso 1 2 calc R U P . .
C25 C 0.0480(5) 0.7500 0.2585(4) 0.0160(19) Uani 1 2 d S TU P . .
C26 C 0.0796(5) 0.7500 0.3361(4) 0.025(2) Uani 1 2 d S TU P . .
H26 H 0.0390 0.7500 0.3611 0.030 Uiso 1 2 calc R U P . .
C27 C 0.1665(5) 0.7500 0.3792(4) 0.025(2) Uani 1 2 d S TU P . .
H27 H 0.1847 0.7500 0.4328 0.030 Uiso 1 2 calc R U P . .
C28 C 0.2306(5) 0.7500 0.3442(4) 0.0150(19) Uani 1 2 d S TU P . .
C29 C 0.3247(4) 0.7500 0.3881(4) 0.0124(18) Uani 1 2 d S TU P . .
C30 C 0.3595(5) 0.7500 0.4676(4) 0.021(2) Uani 1 2 d S TU P . .
C31 C 0.3884(4) 0.7500 0.7934(4) 0.035(3) Uani 1 2 d DS TU P . .
C3A C 0.3439(9) 0.5515(15) 0.7900(7) 0.097(6) Uani 0.5 1 d D U P A 1
H3A1 H 0.2851 0.5552 0.7514 0.145 Uiso 0.5 1 calc R U P A 1
H3A2 H 0.3404 0.5225 0.8394 0.145 Uiso 0.5 1 calc R U P A 1
H3A3 H 0.3781 0.4507 0.7771 0.145 Uiso 0.5 1 calc R U P A 1
C4A C 0.4682(7) 0.7500 0.8655(6) 0.115(6) Uani 1 2 d DS TU P A 1
H4A1 H 0.5071 0.6441 0.8638 0.172 Uiso 0.5 1 calc R U P A 1
H4A2 H 0.4504 0.7320 0.9091 0.172 Uiso 0.5 1 calc R U P A 1
H4A3 H 0.4989 0.8739 0.8704 0.172 Uiso 0.5 1 calc R U P A 1
C3B C 0.4251(8) 0.5592(17) 0.8353(11) 0.107(7) Uani 0.5 1 d D U P A 2
H3B1 H 0.4172 0.5575 0.8840 0.160 Uiso 0.5 1 calc R U P A 2
H3B2 H 0.4874 0.5497 0.8438 0.160 Uiso 0.5 1 calc R U P A 2
H3B3 H 0.3942 0.4491 0.8045 0.160 Uiso 0.5 1 calc R U P A 2
C4B C 0.2918(6) 0.7500 0.7789(7) 0.104(5) Uani 1 2 d DS TU P A 2
H4B1 H 0.2829 0.7380 0.8271 0.156 Uiso 1 2 calc R U P A 2
H4B2 H 0.2641 0.6405 0.7461 0.156 Uiso 0.5 1 calc R U P A 2
H4B3 H 0.2659 0.8715 0.7541 0.156 Uiso 0.5 1 calc R U P A 2
C35 C 0.8612(4) 0.7500 0.4868(3) 0.019(2) Uani 1 2 d DS TU P . .
C36 C 0.8731(3) 0.5683(9) 0.4445(3) 0.0403(19) Uani 1 1 d D U . . .
H36A H 0.8625 0.4521 0.4696 0.061 Uiso 1 1 calc R U . . .
H36B H 0.9328 0.5650 0.4448 0.061 Uiso 1 1 calc R U . . .
H36C H 0.8318 0.5720 0.3921 0.061 Uiso 1 1 calc R U . . .
C38 C 0.9336(4) 0.7500 0.5636(3) 0.028(2) Uani 1 2 d DS TU P . .
H38A H 0.9358 0.8764 0.5878 0.042 Uiso 0.5 1 calc R U P . .
H38B H 0.9894 0.7252 0.5576 0.042 Uiso 0.5 1 calc R U P . .
H38C H 0.9227 0.6485 0.5952 0.042 Uiso 0.5 1 calc R U P . .
C39 C 0.2543(4) 0.7500 0.0190(4) 0.030(2) Uani 1 2 d DS TU P . .
C40 C 0.2879(4) 0.5669(9) -0.0081(3) 0.0394(19) Uani 1 1 d D U . . .
H40A H 0.3518 0.5672 0.0121 0.059 Uiso 1 1 calc R U . . .
H40B H 0.2667 0.5656 -0.0635 0.059 Uiso 1 1 calc R U . . .
H40C H 0.2667 0.4515 0.0100 0.059 Uiso 1 1 calc R U . . .
C41 C 0.1559(4) 0.7500 -0.0184(4) 0.029(2) Uani 1 2 d DS TU P . .
H41A H 0.1327 0.6278 -0.0072 0.043 Uiso 0.5 1 calc R U P . .
H41B H 0.1395 0.7636 -0.0733 0.043 Uiso 1 2 calc R U P . .
H41C H 0.1318 0.8585 0.0011 0.043 Uiso 0.5 1 calc R U P . .
C43 C -0.0509(4) 0.7500 0.2124(3) 0.023(2) Uani 1 2 d DS TU P . .
C44 C -0.0916(3) 0.5677(9) 0.2327(3) 0.042(2) Uani 1 1 d D U . . .
H44A H -0.0678 0.4520 0.2172 0.063 Uiso 1 1 calc R U . . .
H44B H -0.1550 0.5710 0.2063 0.063 Uiso 1 1 calc R U . . .
H44C H -0.0780 0.5639 0.2874 0.063 Uiso 1 1 calc R U . . .
C45 C -0.0732(5) 0.7500 0.1278(3) 0.029(2) Uani 1 2 d DS TU P . .
H45A H -0.0403 0.8525 0.1143 0.043 Uiso 0.5 1 calc R U P . .
H45B H -0.1358 0.7734 0.1022 0.043 Uiso 0.5 1 calc R U P . .
H45C H -0.0580 0.6241 0.1120 0.043 Uiso 0.5 1 calc R U P . .
C1S C 0.1560(7) 0.3166(19) 0.1631(6) 0.037(4) Uani 0.5 1 d . U P . .
Cl1S Cl 0.08960(17) 0.2500 0.07310(14) 0.0726(11) Uani 1 2 d S T P . .
Cl2S Cl 0.26376(16) 0.2500 0.1852(2) 0.0757(12) Uani 1 2 d S T P . .
Cl3S Cl 0.1152(3) 0.2500 0.23035(18) 0.0844(12) Uani 1 2 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'
Cl Cl 0.3639 0.7018 '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'
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
C1 O1 C30 106.9(6) . .
C15 O2 C14 106.2(5) . .
C2 C1 O1 124.2(7) . .
C2 C1 C6 125.0(7) . .
O1 C1 C6 110.9(7) . .
C1 C2 C3 118.4(7) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
C2 C3 C4 117.4(8) . .
C2 C3 C31 121.3(7) . .
C4 C3 C31 121.3(7) . .
C5 C4 C3 123.5(8) . .
C5 C4 H4 118.3 . .
C3 C4 H4 118.3 . .
C4 C5 C6 119.6(7) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C5 C6 C1 116.2(7) . .
C5 C6 C7 138.2(7) . .
C1 C6 C7 105.6(6) . .
C30 C7 C8 117.2(7) . .
C30 C7 C6 106.6(7) . .
C8 C7 C6 136.2(7) . .
C15 C8 C7 117.4(7) . .
C15 C8 C9 107.4(7) . .
C7 C8 C9 135.2(7) . .
C14 C9 C10 117.6(7) . .
C14 C9 C8 104.6(6) . .
C10 C9 C8 137.8(7) . .
C11 C10 C9 118.6(7) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
C10 C11 C12 123.6(7) . .
C10 C11 H11 118.2 . .
C12 C11 H11 118.2 . .
C13 C12 C11 117.7(7) . .
C13 C12 C35 119.9(7) . .
C11 C12 C35 122.4(6) . .
C14 C13 C12 117.8(7) . .
C14 C13 H13 121.1 . .
C12 C13 H13 121.1 . .
C13 C14 C9 124.7(7) . .
C13 C14 O2 123.6(7) . .
C9 C14 O2 111.7(7) . .
O2 C15 C8 110.0(6) . .
O2 C15 C16 123.0(6) . .
C8 C15 C16 127.0(7) . .
C15 C16 C29 114.7(6) . .
C15 C16 C17 124.6(7) . .
C29 C16 C17 120.6(6) . .
C22 C17 C18 116.5(7) . .
C22 C17 C16 121.6(7) . .
C18 C17 C16 122.0(7) . .
C19 C18 C17 122.3(7) . .
C19 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
C18 C19 C20 120.5(7) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C21 C20 C19 116.5(7) . .
C21 C20 C39 124.6(7) . .
C19 C20 C39 118.8(7) . .
C20 C21 C22 123.9(7) . .
C20 C21 H21 118.1 . .
C22 C21 H21 118.1 . .
C21 C22 C17 120.3(7) . .
C21 C22 C23 120.9(6) . .
C17 C22 C23 118.8(6) . .
C24 C23 C28 117.7(7) . .
C24 C23 C22 121.8(7) . .
C28 C23 C22 120.6(6) . .
C25 C24 C23 124.3(7) . .
C25 C24 H24 117.8 . .
C23 C24 H24 117.8 . .
C26 C25 C24 116.6(7) . .
C26 C25 C43 121.3(6) . .
C24 C25 C43 122.1(6) . .
C27 C26 C25 123.4(8) . .
C27 C26 H26 118.3 . .
C25 C26 H26 118.3 . .
C26 C27 C28 120.6(7) . .
C26 C27 H27 119.7 . .
C28 C27 H27 119.7 . .
C23 C28 C27 117.5(6) . .
C23 C28 C29 119.9(6) . .
C27 C28 C29 122.6(6) . .
C30 C29 C16 118.6(6) . .
C30 C29 C28 123.0(7) . .
C16 C29 C28 118.5(6) . .
O1 C30 C7 110.0(6) . .
O1 C30 C29 124.9(7) . .
C7 C30 C29 125.1(7) . .
C4B C31 C3B 106.5(4) . .
C4B C31 C3B 106.5(4) . 4_575
C3B C31 C3B 117.2(15) . 4_575
C4A C31 C3A 106.3(4) . .
C4A C31 C3A 106.3(4) . 4_575
C3A C31 C3A 125.1(14) . 4_575
C4B C31 C3 114.1(7) . .
C4A C31 C3 113.4(8) . .
C3B C31 C3 106.5(7) . .
C3B C31 C3 106.4(8) 4_575 .
C3A C31 C3 102.9(7) . .
C3A C31 C3 102.9(7) 4_575 .
C31 C3A H3A1 109.5 . .
C31 C3A H3A2 109.5 . .
H3A1 C3A H3A2 109.5 . .
C31 C3A H3A3 109.5 . .
H3A1 C3A H3A3 109.5 . .
H3A2 C3A H3A3 109.5 . .
C31 C4A H4A1 109.5 . .
C31 C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C31 C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
C31 C3B H3B1 109.5 . .
C31 C3B H3B2 109.5 . .
H3B1 C3B H3B2 109.5 . .
C31 C3B H3B3 109.5 . .
H3B1 C3B H3B3 109.5 . .
H3B2 C3B H3B3 109.5 . .
C31 C4B H4B1 109.5 . .
C31 C4B H4B2 109.5 . .
H4B1 C4B H4B2 109.5 . .
C31 C4B H4B3 109.5 . .
H4B1 C4B H4B3 109.5 . .
H4B2 C4B H4B3 109.5 . .
C38 C35 C12 114.2(6) . .
C38 C35 C36 107.2(3) . .
C12 C35 C36 109.5(3) . .
C38 C35 C36 107.2(3) . 4_575
C12 C35 C36 109.5(3) . 4_575
C36 C35 C36 109.0(7) . 4_575
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C41 C39 C20 112.9(6) . .
C41 C39 C40 107.2(4) . .
C20 C39 C40 109.6(4) . .
C41 C39 C40 107.2(4) . 4_575
C20 C39 C40 109.6(4) . 4_575
C40 C39 C40 110.2(7) . 4_575
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C45 C43 C44 107.8(3) . 4_575
C45 C43 C44 107.8(3) . .
C44 C43 C44 109.7(7) 4_575 .
C45 C43 C25 113.6(6) . .
C44 C43 C25 108.9(3) 4_575 .
C44 C43 C25 108.9(3) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C1S C1S Cl3S 74.4(4) 4_565 .
C1S C1S Cl1S 74.5(4) 4_565 .
Cl3S C1S Cl1S 112.9(6) . .
C1S C1S Cl2S 74.6(4) 4_565 .
Cl3S C1S Cl2S 113.3(6) . .
Cl1S C1S Cl2S 113.3(7) . .
C1S Cl1S C1S 31.0(8) . 4_565
C1S Cl2S C1S 30.8(8) 4_565 .
C1S Cl3S C1S 31.2(9) 4_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.379(9) .
O1 C30 1.380(9) .
O2 C15 1.373(9) .
O2 C14 1.388(8) .
C1 C2 1.364(11) .
C1 C6 1.396(11) .
C2 C3 1.387(10) .
C2 H2 0.9500 .
C3 C4 1.396(11) .
C3 C31 1.555(11) .
C4 C5 1.369(11) .
C4 H4 0.9500 .
C5 C6 1.385(10) .
C5 H5 0.9500 .
C6 C7 1.441(10) .
C7 C30 1.401(10) .
C7 C8 1.423(10) .
C8 C15 1.386(10) .
C8 C9 1.446(10) .
C9 C14 1.378(10) .
C9 C10 1.396(10) .
C10 C11 1.357(10) .
C10 H10 0.9500 .
C11 C12 1.412(11) .
C11 H11 0.9500 .
C12 C13 1.385(10) .
C12 C35 1.522(10) .
C13 C14 1.376(11) .
C13 H13 0.9500 .
C15 C16 1.421(10) .
C16 C29 1.434(10) .
C16 C17 1.439(10) .
C17 C22 1.399(10) .
C17 C18 1.409(10) .
C18 C19 1.379(10) .
C18 H18 0.9500 .
C19 C20 1.426(10) .
C19 H19 0.9500 .
C20 C21 1.355(10) .
C20 C39 1.517(10) .
C21 C22 1.395(10) .
C21 H21 0.9500 .
C22 C23 1.469(10) .
C23 C24 1.412(10) .
C23 C28 1.423(10) .
C24 C25 1.379(10) .
C24 H24 0.9500 .
C25 C26 1.371(10) .
C25 C43 1.543(9) .
C26 C27 1.366(10) .
C26 H26 0.9500 .
C27 C28 1.436(10) .
C27 H27 0.9500 .
C28 C29 1.468(9) .
C29 C30 1.406(10) .
C31 C4B 1.511(6) .
C31 C4A 1.513(5) .
C31 C3B 1.543(5) .
C31 C3B 1.543(5) 4_575
C31 C3A 1.543(5) .
C31 C3A 1.543(5) 4_575
C3A H3A1 0.9800 .
C3A H3A2 0.9800 .
C3A H3A3 0.9800 .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C4A H4A3 0.9800 .
C3B H3B1 0.9800 .
C3B H3B2 0.9800 .
C3B H3B3 0.9800 .
C4B H4B1 0.9800 .
C4B H4B2 0.9800 .
C4B H4B3 0.9800 .
C35 C38 1.511(6) .
C35 C36 1.540(5) .
C35 C36 1.540(5) 4_575
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C41 1.514(6) .
C39 C40 1.541(6) .
C39 C40 1.541(6) 4_575
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C43 C45 1.510(6) .
C43 C44 1.538(5) 4_575
C43 C44 1.538(5) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C1S C1S 0.92(3) 4_565
C1S Cl3S 1.706(11) .
C1S Cl1S 1.721(11) .
C1S Cl2S 1.731(11) .
Cl1S C1S 1.721(11) 4_565
Cl2S C1S 1.731(11) 4_565
Cl3S C1S 1.706(11) 4_565
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
_geom_torsion_site_symmetry_4
C30 O1 C1 C2 180.000(2) .
C30 O1 C1 C6 0.000(2) .
O1 C1 C2 C3 180.000(3) .
C6 C1 C2 C3 0.000(3) .
C1 C2 C3 C4 0.000(4) .
C1 C2 C3 C31 180.000(3) .
C2 C3 C4 C5 0.000(3) .
C31 C3 C4 C5 180.000(3) .
C3 C4 C5 C6 0.000(4) .
C4 C5 C6 C1 0.000(3) .
C4 C5 C6 C7 180.000(3) .
C2 C1 C6 C5 0.000(3) .
O1 C1 C6 C5 180.000(2) .
C2 C1 C6 C7 180.000(3) .
O1 C1 C6 C7 0.000(2) .
C5 C6 C7 C30 180.000(3) .
C1 C6 C7 C30 0.000(2) .
C5 C6 C7 C8 0.000(4) .
C1 C6 C7 C8 180.000(3) .
C30 C7 C8 C15 0.000(2) .
C6 C7 C8 C15 180.000(2) .
C30 C7 C8 C9 180.000(2) .
C6 C7 C8 C9 0.000(4) .
C15 C8 C9 C14 0.000(2) .
C7 C8 C9 C14 180.000(2) .
C15 C8 C9 C10 180.000(2) .
C7 C8 C9 C10 0.000(3) .
C14 C9 C10 C11 0.000(3) .
C8 C9 C10 C11 180.000(3) .
C9 C10 C11 C12 0.000(2) .
C10 C11 C12 C13 0.000(3) .
C10 C11 C12 C35 180.000(2) .
C11 C12 C13 C14 0.000(2) .
C35 C12 C13 C14 180.000(2) .
C12 C13 C14 C9 0.000(2) .
C12 C13 C14 O2 180.000(2) .
C10 C9 C14 C13 0.000(3) .
C8 C9 C14 C13 180.000(2) .
C10 C9 C14 O2 180.000(2) .
C8 C9 C14 O2 0.000(1) .
C15 O2 C14 C13 180.000(2) .
C15 O2 C14 C9 0.000(2) .
C14 O2 C15 C8 0.000(2) .
C14 O2 C15 C16 180.000(1) .
C7 C8 C15 O2 180.000(1) .
C9 C8 C15 O2 0.000(1) .
C7 C8 C15 C16 0.000(2) .
C9 C8 C15 C16 180.000(2) .
O2 C15 C16 C29 180.000(2) .
C8 C15 C16 C29 0.000(2) .
O2 C15 C16 C17 0.000(2) .
C8 C15 C16 C17 180.000(2) .
C15 C16 C17 C22 180.000(1) .
C29 C16 C17 C22 0.000(2) .
C15 C16 C17 C18 0.000(2) .
C29 C16 C17 C18 180.000(1) .
C22 C17 C18 C19 0.000(1) .
C16 C17 C18 C19 180.000(1) .
C17 C18 C19 C20 0.000(1) .
C18 C19 C20 C21 0.000(1) .
C18 C19 C20 C39 180.000(1) .
C19 C20 C21 C22 0.000(1) .
C39 C20 C21 C22 180.000(1) .
C20 C21 C22 C17 0.000(1) .
C20 C21 C22 C23 180.000(1) .
C18 C17 C22 C21 0.000(1) .
C16 C17 C22 C21 180.000(1) .
C18 C17 C22 C23 180.000(1) .
C16 C17 C22 C23 0.000(1) .
C21 C22 C23 C24 0.000(1) .
C17 C22 C23 C24 180.000(1) .
C21 C22 C23 C28 180.000(1) .
C17 C22 C23 C28 0.000(1) .
C28 C23 C24 C25 0.000(1) .
C22 C23 C24 C25 180.000(1) .
C23 C24 C25 C26 0.000(1) .
C23 C24 C25 C43 180.000(1) .
C24 C25 C26 C27 0.000(2) .
C43 C25 C26 C27 180.000(2) .
C25 C26 C27 C28 0.000(2) .
C24 C23 C28 C27 0.000(2) .
C22 C23 C28 C27 180.000(1) .
C24 C23 C28 C29 180.000(1) .
C22 C23 C28 C29 0.000(1) .
C26 C27 C28 C23 0.000(2) .
C26 C27 C28 C29 180.000(1) .
C15 C16 C29 C30 0.000(2) .
C17 C16 C29 C30 180.000(2) .
C15 C16 C29 C28 180.000(1) .
C17 C16 C29 C28 0.000(2) .
C23 C28 C29 C30 180.000(2) .
C27 C28 C29 C30 0.000(2) .
C23 C28 C29 C16 0.000(2) .
C27 C28 C29 C16 180.000(1) .
C1 O1 C30 C7 0.000(2) .
C1 O1 C30 C29 180.000(2) .
C8 C7 C30 O1 180.000(1) .
C6 C7 C30 O1 0.000(2) .
C8 C7 C30 C29 0.000(2) .
C6 C7 C30 C29 180.000(2) .
C16 C29 C30 O1 180.000(1) .
C28 C29 C30 O1 0.000(2) .
C16 C29 C30 C7 0.000(2) .
C28 C29 C30 C7 180.000(2) .
C2 C3 C31 C4B 0.000(4) .
C4 C3 C31 C4B 180.000(4) .
C2 C3 C31 C4A 180.000(4) .
C4 C3 C31 C4A 0.000(4) .
C2 C3 C31 C3B 117.2(6) .
C4 C3 C31 C3B -62.8(6) .
C2 C3 C31 C3B -117.2(6) 4_575
C4 C3 C31 C3B 62.8(6) 4_575
C2 C3 C31 C3A 65.6(5) .
C4 C3 C31 C3A -114.4(5) .
C2 C3 C31 C3A -65.6(6) 4_575
C4 C3 C31 C3A 114.4(6) 4_575
C13 C12 C35 C38 180.000(2) .
C11 C12 C35 C38 0.000(2) .
C13 C12 C35 C36 -59.8(4) .
C11 C12 C35 C36 120.2(4) .
C13 C12 C35 C36 59.8(4) 4_575
C11 C12 C35 C36 -120.2(4) 4_575
C21 C20 C39 C41 0.000(1) .
C19 C20 C39 C41 180.000(0) .
C21 C20 C39 C40 -119.5(4) .
C19 C20 C39 C40 60.5(4) .
C21 C20 C39 C40 119.5(4) 4_575
C19 C20 C39 C40 -60.5(4) 4_575
C26 C25 C43 C45 180.000(1) .
C24 C25 C43 C45 0.000(1) .
C26 C25 C43 C44 59.8(4) 4_575
C24 C25 C43 C44 -120.2(4) 4_575
C26 C25 C43 C44 -59.8(4) .
C24 C25 C43 C44 120.2(4) .
Cl3S C1S Cl1S C1S -65.2(7) 4_565
Cl2S C1S Cl1S C1S 65.2(7) 4_565
Cl3S C1S Cl2S C1S 65.0(7) 4_565
Cl1S C1S Cl2S C1S -65.2(7) 4_565
Cl1S C1S Cl3S C1S 65.3(7) 4_565
Cl2S C1S Cl3S C1S -65.1(7) 4_565
