#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:54:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180160 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/56/7105602.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_7105602
loop_
_publ_author_name
'Wei, Junfa'
'Gao, Yanni'
'Ma, Xiaoyan'
'Jia, Xiaowei'
'Shi, Xianying'
'Chen, Zhanguo'
_publ_section_title
;
 A novel class of C3d symmetrical molecules synthesized by a six-fold
 substitution from 1,4,5,8,9,12-hexabromododecahydrotriphenylene.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3738
_journal_page_last               3740
_journal_paper_doi               10.1039/c002680h
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C54 H42 Cl6 N0 O0 S6'
_chemical_formula_sum            'C54 H42 Cl6 N0 O0 S6'
_chemical_formula_weight         1095.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                100.364(2)
_cell_angle_beta                 108.708(2)
_cell_angle_gamma                102.865(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5162(16)
_cell_length_b                   14.2283(19)
_cell_length_c                   17.692(2)
_cell_measurement_reflns_used    5404
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.55
_cell_volume                     2575.8(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13338
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.9525
_exptl_absorpt_correction_T_min  0.9300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                7057
_reflns_number_total             9021
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c002680h.txt
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105602
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
C1 C 0.5978(4) 0.9528(3) -0.1043(2) 0.0776(11) Uani 1 1 d . . .
C2 C 0.5654(5) 0.8525(3) -0.1354(2) 0.0943(14) Uani 1 1 d . . .
H2 H 0.5350 0.8240 -0.1923 0.113 Uiso 1 1 calc R . .
C3 C 0.5781(4) 0.7930(3) -0.0815(2) 0.0759(10) Uani 1 1 d . . .
H3 H 0.5589 0.7242 -0.1025 0.091 Uiso 1 1 calc R . .
C4 C 0.6182(3) 0.8328(2) 0.00211(16) 0.0459(6) Uani 1 1 d . . .
C5 C 0.6442(5) 0.9350(3) 0.0317(2) 0.0913(14) Uani 1 1 d . . .
H5 H 0.6687 0.9636 0.0881 0.110 Uiso 1 1 calc R . .
C6 C 0.6344(5) 0.9950(3) -0.0217(3) 0.1092(18) Uani 1 1 d . . .
H6 H 0.6526 1.0638 -0.0014 0.131 Uiso 1 1 calc R . .
C7 C 1.3274(3) 0.5614(2) 0.11880(18) 0.0541(7) Uani 1 1 d . . .
C8 C 1.2372(3) 0.5006(2) 0.1378(2) 0.0622(8) Uani 1 1 d . . .
H8 H 1.2292 0.4326 0.1298 0.075 Uiso 1 1 calc R . .
C9 C 1.1578(3) 0.5412(2) 0.1692(2) 0.0567(8) Uani 1 1 d . . .
H9 H 1.0984 0.5007 0.1840 0.068 Uiso 1 1 calc R . .
C10 C 1.1662(2) 0.6418(2) 0.17867(16) 0.0420(6) Uani 1 1 d . . .
C11 C 1.2547(3) 0.7007(2) 0.1561(2) 0.0556(7) Uani 1 1 d . . .
H11 H 1.2595 0.7676 0.1604 0.067 Uiso 1 1 calc R . .
C12 C 1.3366(3) 0.6605(2) 0.1271(2) 0.0629(8) Uani 1 1 d . . .
H12 H 1.3977 0.7009 0.1133 0.075 Uiso 1 1 calc R . .
C13 C 0.9182(3) 0.1852(3) 0.1076(2) 0.0649(9) Uani 1 1 d . . .
C14 C 0.8626(3) 0.1790(2) 0.16472(19) 0.0608(8) Uani 1 1 d . . .
H14 H 0.8638 0.1277 0.1907 0.073 Uiso 1 1 calc R . .
C15 C 0.8042(3) 0.2506(2) 0.18338(17) 0.0520(7) Uani 1 1 d . . .
H15 H 0.7654 0.2465 0.2219 0.062 Uiso 1 1 calc R . .
C16 C 0.8026(3) 0.32809(19) 0.14584(16) 0.0462(6) Uani 1 1 d . . .
C17 C 0.8568(4) 0.3303(2) 0.0865(2) 0.0682(9) Uani 1 1 d . . .
H17 H 0.8538 0.3799 0.0588 0.082 Uiso 1 1 calc R . .
C18 C 0.9159(4) 0.2587(3) 0.0681(2) 0.0805(11) Uani 1 1 d . . .
H18 H 0.9536 0.2611 0.0290 0.097 Uiso 1 1 calc R . .
C19 C 0.7049(5) 0.6519(3) 0.6762(2) 0.0783(11) Uani 1 1 d . . .
C20 C 0.6629(5) 0.5713(3) 0.6093(2) 0.0878(13) Uani 1 1 d . . .
H20 H 0.5936 0.5170 0.6012 0.105 Uiso 1 1 calc R . .
C21 C 0.7239(4) 0.5704(2) 0.5532(2) 0.0759(11) Uani 1 1 d . . .
H21 H 0.6954 0.5148 0.5077 0.091 Uiso 1 1 calc R . .
C22 C 0.8264(3) 0.6506(2) 0.56368(16) 0.0518(7) Uani 1 1 d . . .
C23 C 0.8679(4) 0.7311(3) 0.63280(19) 0.0736(10) Uani 1 1 d . . .
H23 H 0.9369 0.7858 0.6413 0.088 Uiso 1 1 calc R . .
C24 C 0.8089(4) 0.7317(4) 0.6892(2) 0.0875(12) Uani 1 1 d . . .
H24 H 0.8391 0.7857 0.7359 0.105 Uiso 1 1 calc R . .
C25 C 0.3524(3) 0.7539(2) 0.55542(18) 0.0492(7) Uani 1 1 d . . .
C26 C 0.4834(3) 0.7792(2) 0.57796(17) 0.0539(7) Uani 1 1 d . . .
H26 H 0.5373 0.8137 0.6324 0.065 Uiso 1 1 calc R . .
C27 C 0.5351(3) 0.7534(2) 0.51950(16) 0.0496(7) Uani 1 1 d . . .
H27 H 0.6239 0.7695 0.5351 0.060 Uiso 1 1 calc R . .
C28 C 0.4555(2) 0.70341(19) 0.43772(15) 0.0386(6) Uani 1 1 d . . .
C29 C 0.3237(3) 0.6771(2) 0.41659(17) 0.0462(6) Uani 1 1 d . . .
H29 H 0.2691 0.6423 0.3623 0.055 Uiso 1 1 calc R . .
C30 C 0.2722(3) 0.7019(2) 0.47559(19) 0.0530(7) Uani 1 1 d . . .
H30 H 0.1836 0.6834 0.4610 0.064 Uiso 1 1 calc R . .
C31 C 1.2222(3) 0.9429(2) 0.3757(2) 0.0608(8) Uani 1 1 d . . .
C32 C 1.1765(3) 0.9838(2) 0.3121(2) 0.0636(8) Uani 1 1 d . . .
H32 H 1.2270 1.0044 0.2829 0.076 Uiso 1 1 calc R . .
C33 C 1.0539(3) 0.9941(2) 0.2916(2) 0.0560(7) Uani 1 1 d . . .
H33 H 1.0217 1.0204 0.2476 0.067 Uiso 1 1 calc R . .
C34 C 0.9795(3) 0.96585(19) 0.33605(17) 0.0457(6) Uani 1 1 d . . .
C35 C 1.0276(3) 0.9242(2) 0.40063(18) 0.0536(7) Uani 1 1 d . . .
H35 H 0.9782 0.9041 0.4307 0.064 Uiso 1 1 calc R . .
C36 C 1.1493(3) 0.9127(2) 0.4199(2) 0.0609(8) Uani 1 1 d . . .
H36 H 1.1815 0.8846 0.4627 0.073 Uiso 1 1 calc R . .
C37 C 0.9104(2) 0.6422(2) 0.15766(15) 0.0397(6) Uani 1 1 d . . .
H37 H 0.8924 0.5694 0.1399 0.048 Uiso 1 1 calc R . .
C38 C 0.8812(3) 0.6820(2) 0.08155(16) 0.0467(6) Uani 1 1 d . . .
H38A H 0.9438 0.6756 0.0566 0.056 Uiso 1 1 calc R . .
H38B H 0.7968 0.6424 0.0411 0.056 Uiso 1 1 calc R . .
C39 C 0.8853(3) 0.7907(2) 0.10446(17) 0.0495(7) Uani 1 1 d . . .
H39A H 0.8657 0.8142 0.0550 0.059 Uiso 1 1 calc R . .
H39B H 0.9712 0.8308 0.1426 0.059 Uiso 1 1 calc R . .
C40 C 0.7897(2) 0.8036(2) 0.14446(15) 0.0404(6) Uani 1 1 d . . .
H40 H 0.8064 0.8752 0.1684 0.048 Uiso 1 1 calc R . .
C41 C 0.7909(2) 0.74962(18) 0.21155(14) 0.0351(5) Uani 1 1 d . . .
C42 C 0.8360(2) 0.66645(18) 0.21208(14) 0.0350(5) Uani 1 1 d . . .
C43 C 0.8244(2) 0.60977(17) 0.26847(14) 0.0349(5) Uani 1 1 d . . .
C44 C 0.8618(3) 0.51274(19) 0.26124(15) 0.0415(6) Uani 1 1 d . . .
H44 H 0.9405 0.5240 0.2494 0.050 Uiso 1 1 calc R . .
C45 C 0.8850(3) 0.4764(2) 0.33912(17) 0.0483(7) Uani 1 1 d . . .
H45A H 0.8914 0.4089 0.3272 0.058 Uiso 1 1 calc R . .
H45B H 0.9655 0.5194 0.3822 0.058 Uiso 1 1 calc R . .
C46 C 0.7760(3) 0.4774(2) 0.36924(17) 0.0490(7) Uani 1 1 d . . .
H46A H 0.7895 0.4508 0.4171 0.059 Uiso 1 1 calc R . .
H46B H 0.6954 0.4350 0.3259 0.059 Uiso 1 1 calc R . .
C47 C 0.7687(3) 0.58383(18) 0.39269(15) 0.0396(6) Uani 1 1 d . . .
H47 H 0.6876 0.5803 0.4007 0.047 Uiso 1 1 calc R . .
C48 C 0.7737(2) 0.64008(17) 0.32734(14) 0.0350(5) Uani 1 1 d . . .
C49 C 0.7304(2) 0.72597(17) 0.32875(14) 0.0336(5) Uani 1 1 d . . .
C50 C 0.7387(2) 0.78076(17) 0.27127(14) 0.0343(5) Uani 1 1 d . . .
C51 C 0.6965(2) 0.87397(19) 0.27219(16) 0.0404(6) Uani 1 1 d . . .
H51 H 0.6470 0.8704 0.2146 0.049 Uiso 1 1 calc R . .
C52 C 0.6733(2) 0.75764(18) 0.39272(15) 0.0361(5) Uani 1 1 d . . .
H52 H 0.7252 0.7503 0.4461 0.043 Uiso 1 1 calc R . .
C53 C 0.6108(3) 0.8854(2) 0.32125(17) 0.0441(6) Uani 1 1 d . . .
H53A H 0.6031 0.9526 0.3294 0.053 Uiso 1 1 calc R . .
H53B H 0.5256 0.8384 0.2906 0.053 Uiso 1 1 calc R . .
C54 C 0.6684(3) 0.86567(19) 0.40470(16) 0.0408(6) Uani 1 1 d . . .
H54A H 0.7546 0.9115 0.4346 0.049 Uiso 1 1 calc R . .
H54B H 0.6169 0.8772 0.4373 0.049 Uiso 1 1 calc R . .
Cl1 Cl 1.37472(9) 0.92979(9) 0.40009(9) 0.1031(4) Uani 1 1 d . . .
Cl2 Cl 1.43488(10) 0.51195(8) 0.08718(8) 0.0946(4) Uani 1 1 d . . .
Cl3 Cl 0.99361(14) 0.09597(10) 0.08485(8) 0.1145(4) Uani 1 1 d . . .
Cl4 Cl 0.62342(16) 0.65526(12) 0.74393(8) 0.1225(5) Uani 1 1 d . . .
Cl5 Cl 0.28732(10) 0.79086(7) 0.62826(6) 0.0768(3) Uani 1 1 d . . .
Cl6 Cl 0.58405(15) 1.02850(11) -0.17290(9) 0.1349(6) Uani 1 1 d . . .
S1 S 0.62209(7) 0.75102(5) 0.06677(4) 0.04719(19) Uani 1 1 d . . .
S2 S 1.07959(7) 0.69920(6) 0.22989(4) 0.0489(2) Uani 1 1 d . . .
S3 S 0.72843(8) 0.42041(5) 0.16967(5) 0.0547(2) Uani 1 1 d . . .
S4 S 0.90349(7) 0.65792(6) 0.49182(4) 0.0510(2) Uani 1 1 d . . .
S5 S 0.50970(6) 0.66885(5) 0.35634(4) 0.04357(19) Uani 1 1 d . . .
S6 S 0.83208(7) 0.99453(5) 0.31544(5) 0.0553(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C2 C1 C6 121.1(3) . . ?
C2 C1 Cl6 119.0(3) . . ?
C6 C1 Cl6 119.8(3) . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 S1 122.8(2) . . ?
C3 C4 S1 119.0(2) . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C12 C7 C8 120.9(3) . . ?
C12 C7 Cl2 120.0(2) . . ?
C8 C7 Cl2 119.0(2) . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 S2 119.2(2) . . ?
C9 C10 S2 121.6(2) . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 119.8(3) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C18 C13 C14 121.5(3) . . ?
C18 C13 Cl3 119.6(3) . . ?
C14 C13 Cl3 118.9(3) . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 118.1(3) . . ?
C17 C16 S3 120.2(2) . . ?
C15 C16 S3 121.6(2) . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 119.8(3) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C24 C19 C20 120.3(3) . . ?
C24 C19 Cl4 120.2(3) . . ?
C20 C19 Cl4 119.4(4) . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 117.9(3) . . ?
C21 C22 S4 123.8(2) . . ?
C23 C22 S4 118.3(3) . . ?
C22 C23 C24 121.1(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 119.9(3) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C30 120.5(3) . . ?
C26 C25 Cl5 119.8(2) . . ?
C30 C25 Cl5 119.7(2) . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 118.7(2) . . ?
C29 C28 S5 116.42(19) . . ?
C27 C28 S5 124.9(2) . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 119.8(3) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C36 121.1(3) . . ?
C32 C31 Cl1 118.9(3) . . ?
C36 C31 Cl1 120.0(3) . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.2(3) . . ?
C33 C34 S6 118.6(2) . . ?
C35 C34 S6 121.9(2) . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C31 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C38 C37 C42 114.5(2) . . ?
C38 C37 S2 112.03(18) . . ?
C42 C37 S2 102.82(16) . . ?
C38 C37 H37 109.1 . . ?
C42 C37 H37 109.1 . . ?
S2 C37 H37 109.1 . . ?
C39 C38 C37 110.9(2) . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C40 110.9(2) . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 C41 114.9(2) . . ?
C39 C40 S1 110.91(18) . . ?
C41 C40 S1 104.35(16) . . ?
C39 C40 H40 108.8 . . ?
C41 C40 H40 108.8 . . ?
S1 C40 H40 108.8 . . ?
C42 C41 C50 119.7(2) . . ?
C42 C41 C40 120.4(2) . . ?
C50 C41 C40 119.7(2) . . ?
C41 C42 C43 120.6(2) . . ?
C41 C42 C37 120.0(2) . . ?
C43 C42 C37 119.1(2) . . ?
C48 C43 C42 119.9(2) . . ?
C48 C43 C44 120.9(2) . . ?
C42 C43 C44 119.1(2) . . ?
C45 C44 C43 113.7(2) . . ?
C45 C44 S3 112.22(19) . . ?
C43 C44 S3 105.12(17) . . ?
C45 C44 H44 108.6 . . ?
C43 C44 H44 108.6 . . ?
S3 C44 H44 108.6 . . ?
C46 C45 C44 110.3(2) . . ?
C46 C45 H45A 109.6 . . ?
C44 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 C47 110.5(2) . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C47 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 113.8(2) . . ?
C46 C47 S4 110.07(18) . . ?
C48 C47 S4 107.92(16) . . ?
C46 C47 H47 108.3 . . ?
C48 C47 H47 108.3 . . ?
S4 C47 H47 108.3 . . ?
C43 C48 C49 120.0(2) . . ?
C43 C48 C47 120.7(2) . . ?
C49 C48 C47 119.2(2) . . ?
C50 C49 C48 120.1(2) . . ?
C50 C49 C52 120.3(2) . . ?
C48 C49 C52 119.6(2) . . ?
C49 C50 C41 119.6(2) . . ?
C49 C50 C51 121.6(2) . . ?
C41 C50 C51 118.8(2) . . ?
C53 C51 C50 114.4(2) . . ?
C53 C51 S6 105.39(18) . . ?
C50 C51 S6 114.48(17) . . ?
C53 C51 H51 107.4 . . ?
C50 C51 H51 107.4 . . ?
S6 C51 H51 107.4 . . ?
C54 C52 C49 113.5(2) . . ?
C54 C52 S5 110.68(17) . . ?
C49 C52 S5 106.44(16) . . ?
C54 C52 H52 108.7 . . ?
C49 C52 H52 108.7 . . ?
S5 C52 H52 108.7 . . ?
C54 C53 C51 109.7(2) . . ?
C54 C53 H53A 109.7 . . ?
C51 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
C51 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C52 C54 C53 110.2(2) . . ?
C52 C54 H54A 109.6 . . ?
C53 C54 H54A 109.6 . . ?
C52 C54 H54B 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C4 S1 C40 102.07(12) . . ?
C10 S2 C37 103.65(12) . . ?
C16 S3 C44 101.38(12) . . ?
C22 S4 C47 101.26(13) . . ?
C28 S5 C52 103.79(11) . . ?
C34 S6 C51 108.67(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.352(6) . ?
C1 C6 1.362(6) . ?
C1 Cl6 1.755(3) . ?
C2 C3 1.380(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(4) . ?
C4 S1 1.770(3) . ?
C5 C6 1.377(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.368(4) . ?
C7 C8 1.367(4) . ?
C7 Cl2 1.741(3) . ?
C8 C9 1.387(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(4) . ?
C10 S2 1.778(3) . ?
C11 C12 1.388(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.357(5) . ?
C13 C14 1.365(5) . ?
C13 Cl3 1.749(3) . ?
C14 C15 1.387(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(4) . ?
C16 S3 1.779(3) . ?
C17 C18 1.392(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.378(6) . ?
C19 C20 1.360(5) . ?
C19 Cl4 1.744(4) . ?
C20 C21 1.388(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(4) . ?
C22 S4 1.773(3) . ?
C23 C24 1.375(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.373(4) . ?
C25 C30 1.370(4) . ?
C25 Cl5 1.746(3) . ?
C26 C27 1.384(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(4) . ?
C28 S5 1.779(2) . ?
C29 C30 1.387(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.368(5) . ?
C31 C36 1.372(5) . ?
C31 Cl1 1.731(3) . ?
C32 C33 1.389(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.396(4) . ?
C34 S6 1.774(3) . ?
C35 C36 1.386(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.521(4) . ?
C37 C42 1.524(3) . ?
C37 S2 1.848(3) . ?
C37 H37 0.9800 . ?
C38 C39 1.513(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.514(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.523(3) . ?
C40 S1 1.860(3) . ?
C40 H40 0.9800 . ?
C41 C42 1.394(3) . ?
C41 C50 1.425(3) . ?
C42 C43 1.411(3) . ?
C43 C48 1.397(3) . ?
C43 C44 1.531(3) . ?
C44 C45 1.523(4) . ?
C44 S3 1.857(3) . ?
C44 H44 0.9800 . ?
C45 C46 1.514(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.525(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.528(3) . ?
C47 S4 1.859(3) . ?
C47 H47 0.9800 . ?
C48 C49 1.418(3) . ?
C49 C50 1.402(3) . ?
C49 C52 1.530(3) . ?
C50 C51 1.510(3) . ?
C51 C53 1.524(3) . ?
C51 S6 1.880(3) . ?
C51 H51 0.9800 . ?
C52 C54 1.530(3) . ?
C52 S5 1.852(2) . ?
C52 H52 0.9800 . ?
C53 C54 1.517(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
