#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:53:17 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/41/1554108.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_1554108
loop_
_publ_author_name
'Ivanov, Maxim V.'
'Shukla, Ruchi'
'Lindeman, Sergey V.'
'Wang, Denan'
'Rathore, Rajendra'
_publ_section_title
;
 Pyrene-Like HOMO Governs Polaron Delocalization in Model Graphitic
 Strips: A Combined Experimental and Computational Analysis
;
_journal_issue                   43
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              24527
_journal_paper_doi               10.1021/acs.jpcc.8b06068
_journal_volume                  122
_journal_year                    2018
_chemical_formula_sum            'C62 H66 Cl18 O8 Sb'
_chemical_formula_weight         1699.00
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.430(3)
_cell_angle_beta                 95.186(2)
_cell_angle_gamma                106.663(3)
_cell_formula_units_Z            1
_cell_length_a                   9.8693(5)
_cell_length_b                   13.3894(6)
_cell_length_c                   14.5898(7)
_cell_measurement_reflns_used    8628
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67
_cell_measurement_theta_min      3
_cell_volume                     1779.70(15)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       'APEX2-2009.3-0 (Bruker, 2009)'
_computing_data_reduction        'TWINABS-2008/2 (Bruker, 2008)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF-2008/2 (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2008/4(Bruker, 2008)'
_computing_structure_solution    'XS/SHELXTL-2008/4 (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29005
_diffrn_reflns_theta_full        68.02
_diffrn_reflns_theta_max         68.02
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    9.713
_exptl_absorpt_correction_T_max  0.6423
_exptl_absorpt_correction_T_min  0.1027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS. Program for empirical absorption correction of
 area-detector data for twinned crystals. 
 University of Goetingen. Germany.  Sheldrick, G. M. 2007
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             859
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.425
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6113
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0980P)²+1.1087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                5220
_reflns_number_total             6113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp8b06068_si_006.cif
_cod_data_source_block           raj15f
_cod_database_code               1554108
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.0000 0.0000 0.5000 0.03043(14) Uani 1 2 d S . .
Cl1 Cl -0.17977(12) 0.04607(9) 0.41604(7) 0.0386(3) Uani 1 1 d . . .
Cl2 Cl -0.09074(12) 0.04482(9) 0.64255(7) 0.0395(3) Uani 1 1 d . . .
Cl3 Cl -0.15588(13) -0.17960(9) 0.46852(8) 0.0433(3) Uani 1 1 d . . .
O1 O 0.2322(3) 0.3110(2) 0.2471(2) 0.0372(7) Uani 1 1 d . . .
O2 O 0.4209(3) 0.5018(2) 0.2956(2) 0.0344(6) Uani 1 1 d . . .
O3 O 1.0773(3) 0.4541(2) 0.7230(2) 0.0376(7) Uani 1 1 d . . .
O4 O 1.0478(3) 0.6061(2) 0.6492(2) 0.0363(7) Uani 1 1 d . . .
C1 C 0.4691(4) -0.0161(3) 0.4514(3) 0.0284(8) Uani 1 1 d . . .
C2 C 0.3988(5) -0.1255(3) 0.4069(3) 0.0302(8) Uani 1 1 d . . .
C3 C 0.3580(5) -0.1570(3) 0.3068(3) 0.0315(9) Uani 1 1 d . . .
H3A H 0.3189 -0.2316 0.2759 0.038 Uiso 1 1 calc R . .
C4 C 0.3732(5) -0.0827(3) 0.2522(3) 0.0303(9) Uani 1 1 d . . .
C5 C 0.4267(5) 0.0263(3) 0.2994(3) 0.0314(9) Uani 1 1 d . . .
H5A H 0.4332 0.0782 0.2633 0.038 Uiso 1 1 calc R . .
C6 C 0.4714(4) 0.0624(3) 0.3986(3) 0.0285(8) Uani 1 1 d . . .
C7 C 0.5303(5) 0.1754(3) 0.4477(3) 0.0308(9) Uani 1 1 d . . .
C8 C 0.6191(4) 0.2040(3) 0.5372(3) 0.0284(8) Uani 1 1 d . . .
C9 C 0.3217(5) -0.1185(4) 0.1439(3) 0.0355(10) Uani 1 1 d . . .
C10A C 0.3118(6) -0.2357(4) 0.1028(3) 0.0421(11) Uani 1 1 d . . .
H10A H 0.2811 -0.2551 0.0338 0.063 Uiso 1 1 calc R . .
H10B H 0.2420 -0.2825 0.1315 0.063 Uiso 1 1 calc R . .
H10C H 0.4059 -0.2449 0.1167 0.063 Uiso 1 1 calc R . .
C10B C 0.1705(5) -0.1080(4) 0.1243(3) 0.0427(11) Uani 1 1 d . . .
H10D H 0.1358 -0.1309 0.0557 0.064 Uiso 1 1 calc R . .
H10E H 0.1750 -0.0327 0.1485 0.064 Uiso 1 1 calc R . .
H10F H 0.1050 -0.1536 0.1563 0.064 Uiso 1 1 calc R . .
C10C C 0.4211(6) -0.0480(4) 0.0922(3) 0.0427(11) Uani 1 1 d . . .
H10G H 0.3851 -0.0724 0.0237 0.064 Uiso 1 1 calc R . .
H10H H 0.5178 -0.0533 0.1043 0.064 Uiso 1 1 calc R . .
H10I H 0.4242 0.0271 0.1155 0.064 Uiso 1 1 calc R . .
C11 C 0.5030(5) 0.2603(3) 0.4097(3) 0.0294(8) Uani 1 1 d . . .
C12 C 0.3781(5) 0.2414(3) 0.3439(3) 0.0311(9) Uani 1 1 d . . .
H12A H 0.3112 0.1709 0.3235 0.037 Uiso 1 1 calc R . .
C13 C 0.3510(5) 0.3223(4) 0.3088(3) 0.0331(9) Uani 1 1 d . . .
C14 C 0.4515(5) 0.4275(3) 0.3380(3) 0.0320(9) Uani 1 1 d . . .
C15 C 0.5686(5) 0.4493(3) 0.4066(3) 0.0303(9) Uani 1 1 d . . .
H15A H 0.6325 0.5208 0.4285 0.036 Uiso 1 1 calc R . .
C16 C 0.5959(5) 0.3675(3) 0.4454(3) 0.0303(9) Uani 1 1 d . . .
C17 C 0.1433(5) 0.2035(4) 0.2018(3) 0.0422(11) Uani 1 1 d . . .
H17A H 0.0661 0.2053 0.1555 0.063 Uiso 1 1 calc R . .
H17B H 0.1017 0.1684 0.2498 0.063 Uiso 1 1 calc R . .
H17C H 0.2009 0.1630 0.1691 0.063 Uiso 1 1 calc R . .
C18 C 0.5273(5) 0.6034(4) 0.3127(3) 0.0391(10) Uani 1 1 d . . .
H18A H 0.4979 0.6453 0.2719 0.059 Uiso 1 1 calc R . .
H18B H 0.6183 0.5931 0.2985 0.059 Uiso 1 1 calc R . .
H18C H 0.5393 0.6421 0.3796 0.059 Uiso 1 1 calc R . .
C21 C 0.7260(5) 0.3092(3) 0.5668(3) 0.0295(8) Uani 1 1 d . . .
C22 C 0.8501(5) 0.3300(3) 0.6349(3) 0.0306(9) Uani 1 1 d . . .
H22A H 0.8607 0.2745 0.6631 0.037 Uiso 1 1 calc R . .
C23 C 0.9545(5) 0.4284(3) 0.6605(3) 0.0311(9) Uani 1 1 d . . .
C24 C 0.9407(5) 0.5118(3) 0.6181(3) 0.0339(9) Uani 1 1 d . . .
C25 C 0.8239(5) 0.4910(3) 0.5485(3) 0.0319(9) Uani 1 1 d . . .
H25A H 0.8162 0.5463 0.5191 0.038 Uiso 1 1 calc R . .
C26 C 0.7164(5) 0.3900(3) 0.5204(3) 0.0301(9) Uani 1 1 d . . .
C27 C 1.0928(5) 0.3748(4) 0.7717(3) 0.0394(10) Uani 1 1 d . . .
H27A H 1.1793 0.4057 0.8200 0.059 Uiso 1 1 calc R . .
H27B H 1.1008 0.3122 0.7260 0.059 Uiso 1 1 calc R . .
H27C H 1.0088 0.3523 0.8024 0.059 Uiso 1 1 calc R . .
C28 C 1.0387(5) 0.6923(3) 0.6072(3) 0.0370(10) Uani 1 1 d . . .
H28A H 1.1214 0.7564 0.6359 0.056 Uiso 1 1 calc R . .
H28B H 0.9502 0.7088 0.6184 0.056 Uiso 1 1 calc R . .
H28C H 1.0384 0.6704 0.5386 0.056 Uiso 1 1 calc R . .
Cl1S Cl 0.26907(16) 0.80269(10) 0.83038(9) 0.0565(3) Uani 1 1 d D . .
Cl2S Cl 0.47049(16) 0.69435(15) 0.88275(9) 0.0645(4) Uani 1 1 d D . .
C1S C 0.3118(6) 0.6819(5) 0.8105(4) 0.0576(14) Uani 1 1 d D . .
H1SA H 0.2321 0.6247 0.8231 0.069 Uiso 1 1 calc R . .
H1SB H 0.3221 0.6598 0.7430 0.069 Uiso 1 1 calc R . .
Cl3S Cl 0.84219(19) 0.96517(14) 0.07259(14) 0.0755(5) Uani 1 1 d . . .
Cl4S Cl 0.7161(2) 0.76696(17) 0.12651(19) 0.1024(7) Uani 1 1 d . . .
C2S C 0.7911(9) 0.9067(7) 0.1680(5) 0.082(2) Uani 1 1 d . . .
H2SA H 0.8762 0.9241 0.2171 0.098 Uiso 1 1 calc R . .
H2SB H 0.7205 0.9372 0.1975 0.098 Uiso 1 1 calc R . .
Cl5S Cl 0.6658(11) 0.5010(9) 0.9812(5) 0.0586(15) Uani 0.50 1 d PD A 1
Cl6S Cl 0.9486(8) 0.5807(6) 0.9306(7) 0.111(3) Uani 0.50 1 d PD A 1
C3S C 0.7738(11) 0.5896(10) 0.9233(9) 0.061(3) Uiso 0.50 1 d PD A 1
H3SA H 0.7302 0.5718 0.8557 0.073 Uiso 0.50 1 calc PR A 1
H3SB H 0.7780 0.6645 0.9530 0.073 Uiso 0.50 1 calc PR A 1
Cl5Q Cl 0.6836(10) 0.5033(9) 0.9544(6) 0.0593(15) Uani 0.50 1 d PD B 2
Cl6Q Cl 0.9765(7) 0.6237(4) 0.9519(3) 0.0637(13) Uani 0.50 1 d PD B 2
C3SA C 0.8208(11) 0.5311(9) 0.8849(7) 0.052(3) Uiso 0.50 1 d PD B 2
H3SC H 0.8401 0.4635 0.8563 0.062 Uiso 0.50 1 calc PR B 2
H3SD H 0.7884 0.5593 0.8325 0.062 Uiso 0.50 1 calc PR B 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'
Sb Sb -0.0562 5.8946 '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
Cl1 Sb1 Cl1 180.000(1) . 2_556
Cl1 Sb1 Cl2 89.91(4) . 2_556
Cl1 Sb1 Cl2 90.09(4) 2_556 2_556
Cl1 Sb1 Cl2 90.09(4) . .
Cl1 Sb1 Cl2 89.91(4) 2_556 .
Cl2 Sb1 Cl2 180.0 2_556 .
Cl1 Sb1 Cl3 90.41(4) . 2_556
Cl1 Sb1 Cl3 89.59(4) 2_556 2_556
Cl2 Sb1 Cl3 89.85(4) 2_556 2_556
Cl2 Sb1 Cl3 90.15(4) . 2_556
Cl1 Sb1 Cl3 89.59(4) . .
Cl1 Sb1 Cl3 90.41(4) 2_556 .
Cl2 Sb1 Cl3 90.15(4) 2_556 .
Cl2 Sb1 Cl3 89.85(4) . .
Cl3 Sb1 Cl3 180.00(3) 2_556 .
C13 O1 C17 116.8(3) . .
C14 O2 C18 117.5(3) . .
C23 O3 C27 117.1(3) . .
C24 O4 C28 117.1(3) . .
C2 C1 C1 120.2(5) . 2_656
C2 C1 C6 119.3(4) . .
C1 C1 C6 120.5(5) 2_656 .
C1 C2 C3 118.7(4) . .
C1 C2 C8 119.5(4) . 2_656
C3 C2 C8 121.5(4) . 2_656
C4 C3 C2 122.2(4) . .
C4 C3 H3A 118.9 . .
C2 C3 H3A 118.9 . .
C3 C4 C5 117.8(4) . .
C3 C4 C9 121.3(4) . .
C5 C4 C9 120.7(4) . .
C4 C5 C6 122.5(4) . .
C4 C5 H5A 118.7 . .
C6 C5 H5A 118.7 . .
C5 C6 C1 118.2(4) . .
C5 C6 C7 122.8(4) . .
C1 C6 C7 118.8(4) . .
C8 C7 C11 118.6(4) . .
C8 C7 C6 118.3(4) . .
C11 C7 C6 123.2(4) . .
C7 C8 C21 118.2(3) . .
C7 C8 C2 118.5(4) . 2_656
C21 C8 C2 123.3(4) . 2_656
C10C C9 C10A 108.6(4) . .
C10C C9 C4 111.5(4) . .
C10A C9 C4 111.8(4) . .
C10C C9 C10B 108.4(4) . .
C10A C9 C10B 108.1(4) . .
C4 C9 C10B 108.3(4) . .
C9 C10A H10A 109.5 . .
C9 C10A H10B 109.5 . .
H10A C10A H10B 109.5 . .
C9 C10A H10C 109.5 . .
H10A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
C9 C10B H10D 109.5 . .
C9 C10B H10E 109.5 . .
H10D C10B H10E 109.5 . .
C9 C10B H10F 109.5 . .
H10D C10B H10F 109.5 . .
H10E C10B H10F 109.5 . .
C9 C10C H10G 109.5 . .
C9 C10C H10H 109.5 . .
H10G C10C H10H 109.5 . .
C9 C10C H10I 109.5 . .
H10G C10C H10I 109.5 . .
H10H C10C H10I 109.5 . .
C16 C11 C12 118.4(4) . .
C16 C11 C7 119.5(4) . .
C12 C11 C7 121.8(4) . .
C13 C12 C11 121.8(4) . .
C13 C12 H12A 119.1 . .
C11 C12 H12A 119.1 . .
O1 C13 C12 125.2(4) . .
O1 C13 C14 115.4(4) . .
C12 C13 C14 119.3(4) . .
O2 C14 C15 124.6(4) . .
O2 C14 C13 115.7(4) . .
C15 C14 C13 119.7(4) . .
C14 C15 C16 121.5(4) . .
C14 C15 H15A 119.3 . .
C16 C15 H15A 119.3 . .
C15 C16 C11 118.8(4) . .
C15 C16 C26 122.1(4) . .
C11 C16 C26 119.1(4) . .
O1 C17 H17A 109.5 . .
O1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O2 C18 H18A 109.5 . .
O2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C26 C21 C22 118.6(4) . .
C26 C21 C8 119.8(4) . .
C22 C21 C8 121.2(4) . .
C23 C22 C21 121.4(4) . .
C23 C22 H22A 119.3 . .
C21 C22 H22A 119.3 . .
O3 C23 C22 125.2(4) . .
O3 C23 C24 114.9(4) . .
C22 C23 C24 119.8(4) . .
O4 C24 C25 125.3(4) . .
O4 C24 C23 115.4(4) . .
C25 C24 C23 119.3(4) . .
C24 C25 C26 121.7(4) . .
C24 C25 H25A 119.2 . .
C26 C25 H25A 119.2 . .
C25 C26 C21 118.9(4) . .
C25 C26 C16 121.5(4) . .
C21 C26 C16 119.6(4) . .
O3 C27 H27A 109.5 . .
O3 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O3 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O4 C28 H28A 109.5 . .
O4 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O4 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Cl2S C1S Cl1S 112.4(3) . .
Cl2S C1S H1SA 109.1 . .
Cl1S C1S H1SA 109.1 . .
Cl2S C1S H1SB 109.1 . .
Cl1S C1S H1SB 109.1 . .
H1SA C1S H1SB 107.9 . .
Cl4S C2S Cl3S 110.4(4) . .
Cl4S C2S H2SA 109.6 . .
Cl3S C2S H2SA 109.6 . .
Cl4S C2S H2SB 109.6 . .
Cl3S C2S H2SB 109.6 . .
H2SA C2S H2SB 108.1 . .
Cl6S C3S Cl5S 111.3(8) . .
Cl6S C3S H3SA 109.4 . .
Cl5S C3S H3SA 109.4 . .
Cl6S C3S H3SB 109.4 . .
Cl5S C3S H3SB 109.4 . .
H3SA C3S H3SB 108.0 . .
Cl6Q C3SA Cl5Q 111.5(7) . .
Cl6Q C3SA H3SC 109.3 . .
Cl5Q C3SA H3SC 109.3 . .
Cl6Q C3SA H3SD 109.3 . .
Cl5Q C3SA H3SD 109.3 . .
H3SC C3SA H3SD 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 Cl1 2.3641(10) .
Sb1 Cl1 2.3641(10) 2_556
Sb1 Cl2 2.3653(10) 2_556
Sb1 Cl2 2.3654(10) .
Sb1 Cl3 2.3740(11) 2_556
Sb1 Cl3 2.3740(11) .
O1 C13 1.362(5) .
O1 C17 1.429(5) .
O2 C14 1.366(5) .
O2 C18 1.415(6) .
O3 C23 1.358(5) .
O3 C27 1.433(5) .
O4 C24 1.349(5) .
O4 C28 1.439(5) .
C1 C2 1.406(6) .
C1 C1 1.415(8) 2_656
C1 C6 1.427(6) .
C2 C3 1.416(6) .
C2 C8 1.445(6) 2_656
C3 C4 1.388(6) .
C3 H3A 0.9500 .
C4 C5 1.394(6) .
C4 C9 1.540(6) .
C5 C6 1.409(6) .
C5 H5A 0.9500 .
C6 C7 1.447(6) .
C7 C8 1.416(6) .
C7 C11 1.446(6) .
C8 C21 1.445(6) .
C8 C2 1.445(6) 2_656
C9 C10C 1.527(6) .
C9 C10A 1.526(6) .
C9 C10B 1.546(7) .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
C10B H10D 0.9800 .
C10B H10E 0.9800 .
C10B H10F 0.9800 .
C10C H10G 0.9800 .
C10C H10H 0.9800 .
C10C H10I 0.9800 .
C11 C16 1.418(6) .
C11 C12 1.417(6) .
C12 C13 1.374(6) .
C12 H12A 0.9500 .
C13 C14 1.419(6) .
C14 C15 1.377(6) .
C15 C16 1.413(6) .
C15 H15A 0.9500 .
C16 C26 1.456(6) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C21 C26 1.414(6) .
C21 C22 1.425(6) .
C22 C23 1.369(6) .
C22 H22A 0.9500 .
C23 C24 1.421(6) .
C24 C25 1.385(6) .
C25 C26 1.408(6) .
C25 H25A 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
Cl1S C1S 1.757(6) .
Cl2S C1S 1.751(6) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
Cl3S C2S 1.782(9) .
Cl4S C2S 1.747(8) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
Cl5S C3S 1.768(11) .
Cl6S C3S 1.759(12) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
Cl5Q C3SA 1.767(11) .
Cl6Q C3SA 1.723(10) .
C3SA H3SC 0.9900 .
C3SA H3SD 0.9900 .
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_1
_geom_torsion_site_symmetry_4
C1 C1 C2 C3 -170.2(5) 2_656 .
C6 C1 C2 C3 12.8(6) . .
C1 C1 C2 C8 4.6(7) 2_656 2_656
C6 C1 C2 C8 -172.5(4) . 2_656
C1 C2 C3 C4 -6.0(7) . .
C8 C2 C3 C4 179.3(4) 2_656 .
C2 C3 C4 C5 -1.9(6) . .
C2 C3 C4 C9 -177.2(4) . .
C3 C4 C5 C6 3.1(7) . .
C9 C4 C5 C6 178.3(4) . .
C4 C5 C6 C1 3.7(6) . .
C4 C5 C6 C7 178.4(4) . .
C2 C1 C6 C5 -11.6(6) . .
C1 C1 C6 C5 171.3(5) 2_656 .
C2 C1 C6 C7 173.4(4) . .
C1 C1 C6 C7 -3.6(7) 2_656 .
C5 C6 C7 C8 -156.8(4) . .
C1 C6 C7 C8 17.9(6) . .
C5 C6 C7 C11 23.0(6) . .
C1 C6 C7 C11 -162.3(4) . .
C11 C7 C8 C21 -26.9(6) . .
C6 C7 C8 C21 152.9(4) . .
C11 C7 C8 C2 154.7(4) . 2_656
C6 C7 C8 C2 -25.4(6) . 2_656
C3 C4 C9 C10C -144.4(4) . .
C5 C4 C9 C10C 40.6(6) . .
C3 C4 C9 C10A -22.6(6) . .
C5 C4 C9 C10A 162.4(4) . .
C3 C4 C9 C10B 96.5(5) . .
C5 C4 C9 C10B -78.6(5) . .
C8 C7 C11 C16 19.2(6) . .
C6 C7 C11 C16 -160.7(4) . .
C8 C7 C11 C12 -154.8(4) . .
C6 C7 C11 C12 25.4(6) . .
C16 C11 C12 C13 5.0(6) . .
C7 C11 C12 C13 179.0(4) . .
C17 O1 C13 C12 -12.6(6) . .
C17 O1 C13 C14 168.0(4) . .
C11 C12 C13 O1 -178.5(4) . .
C11 C12 C13 C14 0.9(6) . .
C18 O2 C14 C15 10.0(6) . .
C18 O2 C14 C13 -171.6(4) . .
O1 C13 C14 O2 -4.3(5) . .
C12 C13 C14 O2 176.3(4) . .
O1 C13 C14 C15 174.2(4) . .
C12 C13 C14 C15 -5.2(6) . .
O2 C14 C15 C16 -178.1(4) . .
C13 C14 C15 C16 3.6(6) . .
C14 C15 C16 C11 2.4(6) . .
C14 C15 C16 C26 -177.8(4) . .
C12 C11 C16 C15 -6.6(6) . .
C7 C11 C16 C15 179.3(4) . .
C12 C11 C16 C26 173.6(4) . .
C7 C11 C16 C26 -0.6(6) . .
C7 C8 C21 C26 16.4(6) . .
C2 C8 C21 C26 -165.4(4) 2_656 .
C7 C8 C21 C22 -156.6(4) . .
C2 C8 C21 C22 21.6(6) 2_656 .
C26 C21 C22 C23 4.4(6) . .
C8 C21 C22 C23 177.5(4) . .
C27 O3 C23 C22 -5.6(6) . .
C27 O3 C23 C24 176.6(4) . .
C21 C22 C23 O3 -178.4(4) . .
C21 C22 C23 C24 -0.7(6) . .
C28 O4 C24 C25 0.7(6) . .
C28 O4 C24 C23 179.3(4) . .
O3 C23 C24 O4 -3.1(6) . .
C22 C23 C24 O4 179.0(4) . .
O3 C23 C24 C25 175.6(4) . .
C22 C23 C24 C25 -2.4(6) . .
O4 C24 C25 C26 -179.9(4) . .
C23 C24 C25 C26 1.6(6) . .
C24 C25 C26 C21 2.1(6) . .
C24 C25 C26 C16 -178.3(4) . .
C22 C21 C26 C25 -5.0(6) . .
C8 C21 C26 C25 -178.2(4) . .
C22 C21 C26 C16 175.3(4) . .
C8 C21 C26 C16 2.2(6) . .
C15 C16 C26 C25 -9.5(6) . .
C11 C16 C26 C25 170.4(4) . .
C15 C16 C26 C21 170.2(4) . .
C11 C16 C26 C21 -10.0(6) . .
