#------------------------------------------------------------------------------
#$Date: 2019-08-30 10:31:24 +0300 (Fri, 30 Aug 2019) $
#$Revision: 217880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/35/7233590.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_7233590
loop_
_publ_author_name
'Yulia A. Getmanenko'
'Shin-Woong Kang'
'Naresh Shakya'
'Chandra Pokhrel'
'Scott D. Bunge'
'Satyendra Kumar'
'Brett D. Ellman'
'Robert J. Twieg'
_publ_section_title
;
 5,5'-Bis-(alkylpyridinyl)-2,2'-bithiophenes: synthesis, liquid
 crystalline behaviour and charge transport
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              256
_journal_page_last               271
_journal_paper_doi               10.1039/C3TC31522C
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C42 H60 N2 S2'
_chemical_formula_weight         657.04
_chemical_name_common            5,5Bis(5ndodecylpyridin-2-yl)2,2-bithiophene
_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
_cell_angle_alpha                98.440(15)
_cell_angle_beta                 91.421(16)
_cell_angle_gamma                103.379(15)
_cell_formula_units_Z            2
_cell_length_a                   5.661(6)
_cell_length_b                   11.898(12)
_cell_length_c                   28.47(3)
_cell_measurement_reflns_used    781
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      20.08
_cell_measurement_theta_min      3.02
_cell_volume                     1842(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1615
_diffrn_reflns_av_sigmaI/netI    0.2483
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14498
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         0.72
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.9826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Block
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Yellow
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.2106
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.4833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.2262
_reflns_number_gt                2523
_reflns_number_total             6494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000004.cif
_cod_data_source_block           PCOD1000004
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233590
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
S1 S 1.5178(3) 0.03786(14) 0.07769(6) 0.0295(4) Uani 1 1 d . . .
S2 S -0.5182(3) 0.93873(13) 0.42330(6) 0.0269(4) Uani 1 1 d . . .
N1 N 1.4061(9) 0.0368(4) 0.17599(18) 0.0351(13) Uani 1 1 d . . .
N2 N -0.4318(8) 0.8213(4) 0.33013(17) 0.0290(12) Uani 1 1 d . . .
C1 C 1.4232(10) -0.0127(5) 0.0187(2) 0.0263(15) Uani 1 1 d . . .
C2 C 1.1858(10) -0.0761(5) 0.0154(2) 0.0268(14) Uani 1 1 d . . .
H2 H 1.1000 -0.1118 -0.0142 0.032 Uiso 1 1 calc R . .
C3 C 1.0814(11) -0.0837(5) 0.0591(2) 0.0300(15) Uani 1 1 d . . .
H3 H 0.9191 -0.1249 0.0625 0.036 Uiso 1 1 calc R . .
C4 C 1.2405(10) -0.0247(5) 0.0967(2) 0.0267(15) Uani 1 1 d . . .
C5 C 1.2046(10) -0.0103(5) 0.1478(2) 0.0272(15) Uani 1 1 d . . .
C6 C 0.9785(11) -0.0426(5) 0.1661(2) 0.0309(15) Uani 1 1 d . . .
H6 H 0.8370 -0.0733 0.1454 0.037 Uiso 1 1 calc R . .
C7 C 0.9610(11) -0.0299(5) 0.2146(2) 0.0300(15) Uani 1 1 d . . .
H7 H 0.8073 -0.0525 0.2276 0.036 Uiso 1 1 calc R . .
C8 C 1.1705(11) 0.0165(5) 0.2447(2) 0.0295(15) Uani 1 1 d . . .
C9 C 1.3825(11) 0.0492(6) 0.2226(2) 0.0385(17) Uani 1 1 d . . .
H9 H 1.5256 0.0841 0.2425 0.046 Uiso 1 1 calc R . .
C10 C 1.1611(12) 0.0328(5) 0.2977(2) 0.0340(16) Uani 1 1 d . . .
H10A H 1.3282 0.0663 0.3121 0.041 Uiso 1 1 calc R . .
H10B H 1.1030 -0.0448 0.3076 0.041 Uiso 1 1 calc R . .
C11 C 0.9995(11) 0.1110(5) 0.3175(2) 0.0342(16) Uani 1 1 d . . .
H11A H 1.0416 0.1848 0.3041 0.041 Uiso 1 1 calc R . .
H11B H 0.8282 0.0720 0.3072 0.041 Uiso 1 1 calc R . .
C12 C 1.0214(11) 0.1397(5) 0.3711(2) 0.0297(15) Uani 1 1 d . . .
H12A H 1.1938 0.1765 0.3813 0.036 Uiso 1 1 calc R . .
H12B H 0.9763 0.0657 0.3843 0.036 Uiso 1 1 calc R . .
C13 C 0.8654(11) 0.2208(5) 0.3926(2) 0.0317(15) Uani 1 1 d . . .
H13A H 0.9086 0.2948 0.3793 0.038 Uiso 1 1 calc R . .
H13B H 0.6922 0.1837 0.3831 0.038 Uiso 1 1 calc R . .
C14 C 0.8963(11) 0.2484(5) 0.4462(2) 0.0294(15) Uani 1 1 d . . .
H14A H 1.0704 0.2835 0.4554 0.035 Uiso 1 1 calc R . .
H14B H 0.8505 0.1742 0.4592 0.035 Uiso 1 1 calc R . .
C15 C 0.7476(11) 0.3309(5) 0.4689(2) 0.0299(15) Uani 1 1 d . . .
H15A H 0.5729 0.2964 0.4600 0.036 Uiso 1 1 calc R . .
H15B H 0.7937 0.4059 0.4564 0.036 Uiso 1 1 calc R . .
C16 C 0.7874(11) 0.3545(5) 0.5230(2) 0.0291(15) Uani 1 1 d . . .
H16A H 0.7405 0.2790 0.5351 0.035 Uiso 1 1 calc R . .
H16B H 0.9631 0.3872 0.5314 0.035 Uiso 1 1 calc R . .
C17 C 0.6480(10) 0.4373(5) 0.5482(2) 0.0292(15) Uani 1 1 d . . .
H17A H 0.4716 0.4045 0.5408 0.035 Uiso 1 1 calc R . .
H17B H 0.6931 0.5131 0.5364 0.035 Uiso 1 1 calc R . .
C18 C 0.7002(11) 0.4577(5) 0.6021(2) 0.0314(16) Uani 1 1 d . . .
H18A H 0.6635 0.3812 0.6136 0.038 Uiso 1 1 calc R . .
H18B H 0.8756 0.4937 0.6095 0.038 Uiso 1 1 calc R . .
C19 C 0.5531(11) 0.5361(5) 0.6291(2) 0.0311(15) Uani 1 1 d . . .
H19A H 0.5872 0.6119 0.6171 0.037 Uiso 1 1 calc R . .
H19B H 0.3778 0.4992 0.6222 0.037 Uiso 1 1 calc R . .
C20 C 0.6063(12) 0.5590(6) 0.6821(2) 0.0401(17) Uani 1 1 d . . .
H20A H 0.7794 0.6002 0.6893 0.048 Uiso 1 1 calc R . .
H20B H 0.5803 0.4833 0.6941 0.048 Uiso 1 1 calc R . .
C21 C 0.4495(13) 0.6314(6) 0.7079(2) 0.049(2) Uani 1 1 d . . .
H21A H 0.4692 0.7051 0.6953 0.074 Uiso 1 1 calc R . .
H21B H 0.4985 0.6479 0.7419 0.074 Uiso 1 1 calc R . .
H21C H 0.2787 0.5881 0.7032 0.074 Uiso 1 1 calc R . .
C22 C -0.4428(9) 0.9645(5) 0.4838(2) 0.0217(14) Uani 1 1 d . . .
C23 C -0.2642(10) 0.9089(5) 0.4939(2) 0.0273(15) Uani 1 1 d . . .
H23 H -0.1976 0.9125 0.5252 0.033 Uiso 1 1 calc R . .
C24 C -0.1901(10) 0.8467(5) 0.4536(2) 0.0280(15) Uani 1 1 d . . .
H24 H -0.0686 0.8037 0.4549 0.034 Uiso 1 1 calc R . .
C25 C -0.3106(10) 0.8538(5) 0.4119(2) 0.0228(14) Uani 1 1 d . . .
C26 C -0.2810(10) 0.8028(5) 0.3638(2) 0.0245(14) Uani 1 1 d . . .
C27 C -0.1058(10) 0.7388(5) 0.3522(2) 0.0310(16) Uani 1 1 d . . .
H27 H 0.0043 0.7297 0.3762 0.037 Uiso 1 1 calc R . .
C28 C -0.0940(11) 0.6897(5) 0.3061(2) 0.0352(16) Uani 1 1 d . . .
H28 H 0.0234 0.6455 0.2983 0.042 Uiso 1 1 calc R . .
C29 C -0.2531(10) 0.7041(5) 0.2707(2) 0.0310(15) Uani 1 1 d . . .
C30 C -0.4141(10) 0.7712(5) 0.2859(2) 0.0323(16) Uani 1 1 d . . .
H30 H -0.5235 0.7828 0.2622 0.039 Uiso 1 1 calc R . .
C31 C -0.2521(11) 0.6503(6) 0.2201(2) 0.0375(17) Uani 1 1 d . . .
H31A H -0.3584 0.6834 0.2007 0.045 Uiso 1 1 calc R . .
H31B H -0.3253 0.5654 0.2174 0.045 Uiso 1 1 calc R . .
C32 C -0.0075(11) 0.6661(5) 0.1990(2) 0.0324(16) Uani 1 1 d . . .
H32A H 0.0881 0.6183 0.2132 0.039 Uiso 1 1 calc R . .
H32B H 0.0817 0.7491 0.2070 0.039 Uiso 1 1 calc R . .
C33 C -0.0299(11) 0.6309(6) 0.1453(2) 0.0337(16) Uani 1 1 d . . .
H33A H -0.1031 0.5458 0.1377 0.040 Uiso 1 1 calc R . .
H33B H -0.1419 0.6719 0.1316 0.040 Uiso 1 1 calc R . .
C34 C 0.2102(10) 0.6580(5) 0.1220(2) 0.0297(15) Uani 1 1 d . . .
H34A H 0.2868 0.7425 0.1308 0.036 Uiso 1 1 calc R . .
H34B H 0.3198 0.6142 0.1347 0.036 Uiso 1 1 calc R . .
C35 C 0.1864(11) 0.6276(5) 0.0685(2) 0.0336(16) Uani 1 1 d . . .
H35A H 0.0566 0.6609 0.0563 0.040 Uiso 1 1 calc R . .
H35B H 0.1345 0.5415 0.0598 0.040 Uiso 1 1 calc R . .
C36 C 0.4185(10) 0.6714(5) 0.0441(2) 0.0303(15) Uani 1 1 d . . .
H36A H 0.4696 0.7576 0.0526 0.036 Uiso 1 1 calc R . .
H36B H 0.5485 0.6386 0.0565 0.036 Uiso 1 1 calc R . .
C37 C 0.3958(10) 0.6404(5) -0.0096(2) 0.0301(15) Uani 1 1 d . . .
H37A H 0.3470 0.5542 -0.0182 0.036 Uiso 1 1 calc R . .
H37B H 0.2642 0.6723 -0.0220 0.036 Uiso 1 1 calc R . .
C38 C 0.6256(10) 0.6854(5) -0.0338(2) 0.0320(16) Uani 1 1 d . . .
H38A H 0.7565 0.6528 -0.0216 0.038 Uiso 1 1 calc R . .
H38B H 0.6753 0.7715 -0.0248 0.038 Uiso 1 1 calc R . .
C39 C 0.6044(11) 0.6561(6) -0.0876(2) 0.0367(16) Uani 1 1 d . . .
H39A H 0.4784 0.6914 -0.1000 0.044 Uiso 1 1 calc R . .
H39B H 0.5490 0.5702 -0.0967 0.044 Uiso 1 1 calc R . .
C40 C 0.8391(11) 0.6981(6) -0.1110(2) 0.0350(16) Uani 1 1 d . . .
H40A H 0.8990 0.7836 -0.1011 0.042 Uiso 1 1 calc R . .
H40B H 0.9636 0.6599 -0.1001 0.042 Uiso 1 1 calc R . .
C41 C 0.8064(12) 0.6719(6) -0.1642(2) 0.0432(18) Uani 1 1 d . . .
H41A H 0.6895 0.7144 -0.1751 0.052 Uiso 1 1 calc R . .
H41B H 0.7355 0.5871 -0.1739 0.052 Uiso 1 1 calc R . .
C42 C 1.0448(13) 0.7063(7) -0.1889(3) 0.054(2) Uani 1 1 d . . .
H42A H 1.1216 0.7890 -0.1780 0.081 Uiso 1 1 calc R . .
H42B H 1.0100 0.6935 -0.2234 0.081 Uiso 1 1 calc R . .
H42C H 1.1550 0.6583 -0.1811 0.081 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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
C4 S1 C1 92.5(3) . .
C25 S2 C22 92.5(3) . .
C9 N1 C5 117.2(6) . .
C30 N2 C26 116.7(5) . .
C2 C1 C1 128.1(7) . 2_855
C2 C1 S1 109.7(4) . .
C1 C1 S1 122.2(6) 2_855 .
C1 C2 C3 114.3(5) . .
C1 C2 H2 122.8 . .
C3 C2 H2 122.8 . .
C4 C3 C2 112.2(6) . .
C4 C3 H3 123.9 . .
C2 C3 H3 123.9 . .
C3 C4 C5 129.8(6) . .
C3 C4 S1 111.3(5) . .
C5 C4 S1 118.9(4) . .
N1 C5 C6 121.8(6) . .
N1 C5 C4 115.3(5) . .
C6 C5 C4 122.9(6) . .
C7 C6 C5 119.4(6) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C6 C7 C8 119.6(6) . .
C6 C7 H7 120.2 . .
C8 C7 H7 120.2 . .
C9 C8 C7 115.8(6) . .
C9 C8 C10 122.4(6) . .
C7 C8 C10 121.7(6) . .
N1 C9 C8 126.1(6) . .
N1 C9 H9 117.0 . .
C8 C9 H9 117.0 . .
C8 C10 C11 114.7(5) . .
C8 C10 H10A 108.6 . .
C11 C10 H10A 108.6 . .
C8 C10 H10B 108.6 . .
C11 C10 H10B 108.6 . .
H10A C10 H10B 107.6 . .
C12 C11 C10 113.4(5) . .
C12 C11 H11A 108.9 . .
C10 C11 H11A 108.9 . .
C12 C11 H11B 108.9 . .
C10 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
C11 C12 C13 115.1(5) . .
C11 C12 H12A 108.5 . .
C13 C12 H12A 108.5 . .
C11 C12 H12B 108.5 . .
C13 C12 H12B 108.5 . .
H12A C12 H12B 107.5 . .
C14 C13 C12 113.2(5) . .
C14 C13 H13A 108.9 . .
C12 C13 H13A 108.9 . .
C14 C13 H13B 108.9 . .
C12 C13 H13B 108.9 . .
H13A C13 H13B 107.8 . .
C13 C14 C15 114.8(5) . .
C13 C14 H14A 108.6 . .
C15 C14 H14A 108.6 . .
C13 C14 H14B 108.6 . .
C15 C14 H14B 108.6 . .
H14A C14 H14B 107.5 . .
C14 C15 C16 111.9(5) . .
C14 C15 H15A 109.2 . .
C16 C15 H15A 109.2 . .
C14 C15 H15B 109.2 . .
C16 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
C17 C16 C15 115.1(5) . .
C17 C16 H16A 108.5 . .
C15 C16 H16A 108.5 . .
C17 C16 H16B 108.5 . .
C15 C16 H16B 108.5 . .
H16A C16 H16B 107.5 . .
C16 C17 C18 111.9(5) . .
C16 C17 H17A 109.2 . .
C18 C17 H17A 109.2 . .
C16 C17 H17B 109.2 . .
C18 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C19 C18 C17 113.4(5) . .
C19 C18 H18A 108.9 . .
C17 C18 H18A 108.9 . .
C19 C18 H18B 108.9 . .
C17 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
C20 C19 C18 114.1(5) . .
C20 C19 H19A 108.7 . .
C18 C19 H19A 108.7 . .
C20 C19 H19B 108.7 . .
C18 C19 H19B 108.7 . .
H19A C19 H19B 107.6 . .
C19 C20 C21 112.8(5) . .
C19 C20 H20A 109.0 . .
C21 C20 H20A 109.0 . .
C19 C20 H20B 109.0 . .
C21 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C22 127.9(7) . 2_476
C23 C22 S2 110.4(4) . .
C22 C22 S2 121.7(6) 2_476 .
C22 C23 C24 113.4(5) . .
C22 C23 H23 123.3 . .
C24 C23 H23 123.3 . .
C25 C24 C23 113.4(5) . .
C25 C24 H24 123.3 . .
C23 C24 H24 123.3 . .
C24 C25 C26 129.1(5) . .
C24 C25 S2 110.3(5) . .
C26 C25 S2 120.6(4) . .
N2 C26 C27 121.2(6) . .
N2 C26 C25 115.7(5) . .
C27 C26 C25 123.1(5) . .
C28 C27 C26 119.8(6) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C27 C28 C29 120.3(6) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C30 C29 C28 115.2(6) . .
C30 C29 C31 122.2(6) . .
C28 C29 C31 122.6(6) . .
N2 C30 C29 126.8(6) . .
N2 C30 H30 116.6 . .
C29 C30 H30 116.6 . .
C29 C31 C32 116.3(5) . .
C29 C31 H31A 108.2 . .
C32 C31 H31A 108.2 . .
C29 C31 H31B 108.2 . .
C32 C31 H31B 108.2 . .
H31A C31 H31B 107.4 . .
C31 C32 C33 112.1(5) . .
C31 C32 H32A 109.2 . .
C33 C32 H32A 109.2 . .
C31 C32 H32B 109.2 . .
C33 C32 H32B 109.2 . .
H32A C32 H32B 107.9 . .
C34 C33 C32 113.8(5) . .
C34 C33 H33A 108.8 . .
C32 C33 H33A 108.8 . .
C34 C33 H33B 108.8 . .
C32 C33 H33B 108.8 . .
H33A C33 H33B 107.7 . .
C35 C34 C33 113.8(5) . .
C35 C34 H34A 108.8 . .
C33 C34 H34A 108.8 . .
C35 C34 H34B 108.8 . .
C33 C34 H34B 108.8 . .
H34A C34 H34B 107.7 . .
C34 C35 C36 114.4(5) . .
C34 C35 H35A 108.7 . .
C36 C35 H35A 108.7 . .
C34 C35 H35B 108.7 . .
C36 C35 H35B 108.7 . .
H35A C35 H35B 107.6 . .
C37 C36 C35 114.5(5) . .
C37 C36 H36A 108.6 . .
C35 C36 H36A 108.6 . .
C37 C36 H36B 108.6 . .
C35 C36 H36B 108.6 . .
H36A C36 H36B 107.6 . .
C38 C37 C36 114.4(5) . .
C38 C37 H37A 108.7 . .
C36 C37 H37A 108.7 . .
C38 C37 H37B 108.7 . .
C36 C37 H37B 108.7 . .
H37A C37 H37B 107.6 . .
C37 C38 C39 114.9(5) . .
C37 C38 H38A 108.5 . .
C39 C38 H38A 108.5 . .
C37 C38 H38B 108.5 . .
C39 C38 H38B 108.5 . .
H38A C38 H38B 107.5 . .
C38 C39 C40 114.1(5) . .
C38 C39 H39A 108.7 . .
C40 C39 H39A 108.7 . .
C38 C39 H39B 108.7 . .
C40 C39 H39B 108.7 . .
H39A C39 H39B 107.6 . .
C41 C40 C39 112.1(5) . .
C41 C40 H40A 109.2 . .
C39 C40 H40A 109.2 . .
C41 C40 H40B 109.2 . .
C39 C40 H40B 109.2 . .
H40A C40 H40B 107.9 . .
C40 C41 C42 113.2(6) . .
C40 C41 H41A 108.9 . .
C42 C41 H41A 108.9 . .
C40 C41 H41B 108.9 . .
C42 C41 H41B 108.9 . .
H41A C41 H41B 107.7 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C4 1.712(6) .
S1 C1 1.727(6) .
S2 C25 1.727(6) .
S2 C22 1.728(6) .
N1 C9 1.326(8) .
N1 C5 1.337(7) .
N2 C30 1.329(8) .
N2 C26 1.344(7) .
C1 C2 1.374(8) .
C1 C1 1.413(11) 2_855
C2 C3 1.398(8) .
C2 H2 0.9500 .
C3 C4 1.375(8) .
C3 H3 0.9500 .
C4 C5 1.463(8) .
C5 C6 1.386(8) .
C6 C7 1.376(8) .
C6 H6 0.9500 .
C7 C8 1.397(8) .
C7 H7 0.9500 .
C8 C9 1.372(8) .
C8 C10 1.499(8) .
C9 H9 0.9500 .
C10 C11 1.512(8) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.508(8) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.527(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.510(8) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.521(8) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.527(8) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.513(8) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.528(8) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.528(8) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.505(8) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.506(9) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.376(7) .
C22 C22 1.430(11) 2_476
C23 C24 1.400(8) .
C23 H23 0.9500 .
C24 C25 1.378(8) .
C24 H24 0.9500 .
C25 C26 1.442(8) .
C26 C27 1.402(8) .
C27 C28 1.364(8) .
C27 H27 0.9500 .
C28 C29 1.391(8) .
C28 H28 0.9500 .
C29 C30 1.383(8) .
C29 C31 1.487(8) .
C30 H30 0.9500 .
C31 C32 1.506(8) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.518(8) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.515(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.508(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.522(8) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.513(8) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.512(8) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.514(8) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.515(8) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.499(9) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.536(9) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
