#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/38/7233863.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_7233863
loop_
_publ_author_name
'Xiao-Ye Wang'
'Fang-Dong Zhuang'
'Xu Zhou'
'Dong-Chu Yang'
'Jie-Yu Wang'
'Jian Pei'
_publ_section_title
;
 Influence of alkyl chain length on the solid-state properties and
 transistor performance of BN-substituted tetrathienonaphthalenes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8152
_journal_page_last               8161
_journal_paper_doi               10.1039/C4TC01369G
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C36 H48 B N S4'
_chemical_formula_weight         633.80
_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                99.16(3)
_cell_angle_beta                 96.39(3)
_cell_angle_gamma                104.33(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4695(17)
_cell_length_b                   13.030(3)
_cell_length_c                   16.200(3)
_cell_measurement_reflns_used    5496
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.8744
_cell_measurement_theta_min      1.8825
_cell_volume                     1688.7(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16894
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_correction_T_min  0.9243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0363
_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)+(0.0469P)²+0.3129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                6349
_reflns_number_total             7903
_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 '_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.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1688.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233863
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 0.27585(5) 1.17627(3) 0.41015(2) 0.02272(9) Uani 1 1 d . . .
S2 S 0.18536(5) 1.22201(3) 0.20824(2) 0.02281(9) Uani 1 1 d . . .
S3 S 0.31924(5) 0.69096(3) 0.00864(2) 0.02270(9) Uani 1 1 d . . .
S4 S 0.25105(5) 0.58432(3) 0.18759(2) 0.02485(10) Uani 1 1 d . . .
N1 N 0.25998(14) 0.93322(10) 0.16982(7) 0.0177(2) Uani 1 1 d . . .
B1 B 0.26565(19) 0.90038(13) 0.25273(10) 0.0159(3) Uani 1 1 d . . .
C1 C 0.30381(18) 1.08018(12) 0.46977(9) 0.0198(3) Uani 1 1 d . . .
C2 C 0.29994(18) 0.98612(12) 0.41867(9) 0.0184(3) Uani 1 1 d . . .
H2 H 0.3132 0.9245 0.4402 0.022 Uiso 1 1 calc R . .
C3 C 0.27419(17) 0.98660(11) 0.32941(9) 0.0173(3) Uani 1 1 d . . .
C4 C 0.26122(18) 1.08720(11) 0.31680(9) 0.0185(3) Uani 1 1 d . . .
C5 C 0.23296(18) 1.10831(11) 0.23377(9) 0.0192(3) Uani 1 1 d . . .
C6 C 0.22651(17) 1.03294(11) 0.16190(9) 0.0179(3) Uani 1 1 d . . .
C7 C 0.17320(17) 1.06751(12) 0.08617(9) 0.0213(3) Uani 1 1 d . . .
H7 H 0.1576 1.0249 0.0311 0.026 Uiso 1 1 calc R . .
C8 C 0.14735(17) 1.16714(13) 0.10111(9) 0.0220(3) Uani 1 1 d . . .
C9 C 0.35307(18) 0.80651(13) -0.03392(9) 0.0208(3) Uani 1 1 d . . .
C10 C 0.33143(17) 0.89129(12) 0.02021(9) 0.0196(3) Uani 1 1 d . . .
H10 H 0.3446 0.9613 0.0074 0.023 Uiso 1 1 calc R . .
C11 C 0.28664(17) 0.86445(11) 0.09852(8) 0.0172(3) Uani 1 1 d . . .
C12 C 0.28179(18) 0.75806(12) 0.10192(9) 0.0189(3) Uani 1 1 d . . .
C13 C 0.26335(18) 0.71600(12) 0.17727(9) 0.0195(3) Uani 1 1 d . . .
C14 C 0.26091(17) 0.78258(12) 0.25266(9) 0.0182(3) Uani 1 1 d . . .
C15 C 0.24671(18) 0.72118(12) 0.31946(9) 0.0222(3) Uani 1 1 d . . .
H15 H 0.2422 0.7523 0.3760 0.027 Uiso 1 1 calc R . .
C16 C 0.24029(18) 0.61550(13) 0.29506(9) 0.0225(3) Uani 1 1 d . . .
C17 C 0.32639(19) 1.10700(13) 0.56478(9) 0.0220(3) Uani 1 1 d . . .
H17A H 0.4128 1.1761 0.5849 0.026 Uiso 1 1 calc R . .
H17B H 0.3661 1.0503 0.5877 0.026 Uiso 1 1 calc R . .
C18 C 0.1698(2) 1.11658(14) 0.60003(10) 0.0277(3) Uani 1 1 d . . .
H18A H 0.0833 1.0474 0.5803 0.033 Uiso 1 1 calc R . .
H18B H 0.1298 1.1733 0.5773 0.033 Uiso 1 1 calc R . .
C19 C 0.1960(2) 1.14412(13) 0.69667(9) 0.0269(3) Uani 1 1 d . . .
H19A H 0.2907 1.2089 0.7164 0.032 Uiso 1 1 calc R . .
H19B H 0.0970 1.1624 0.7150 0.032 Uiso 1 1 calc R . .
C20 C 0.2283(2) 1.05384(14) 0.73862(10) 0.0323(4) Uani 1 1 d . . .
H20A H 0.3313 1.0387 0.7232 0.039 Uiso 1 1 calc R . .
H20B H 0.1370 0.9877 0.7163 0.039 Uiso 1 1 calc R . .
C21 C 0.2442(2) 1.07922(15) 0.83449(11) 0.0370(4) Uani 1 1 d . . .
H21A H 0.3372 1.1429 0.8573 0.056 Uiso 1 1 calc R . .
H21B H 0.2632 1.0175 0.8576 0.056 Uiso 1 1 calc R . .
H21C H 0.1423 1.0936 0.8504 0.056 Uiso 1 1 calc R . .
C22 C 0.09518(19) 1.22906(14) 0.03727(10) 0.0266(3) Uani 1 1 d . . .
H22A H 0.0238 1.2716 0.0618 0.032 Uiso 1 1 calc R . .
H22B H 0.0280 1.1770 -0.0131 0.032 Uiso 1 1 calc R . .
C23 C 0.23762(19) 1.30547(13) 0.00885(10) 0.0231(3) Uani 1 1 d . . .
H23A H 0.3167 1.2653 -0.0096 0.028 Uiso 1 1 calc R . .
H23B H 0.2964 1.3640 0.0573 0.028 Uiso 1 1 calc R . .
C24 C 0.1769(2) 1.35496(13) -0.06399(10) 0.0271(3) Uani 1 1 d . . .
H24A H 0.0995 1.2968 -0.1074 0.033 Uiso 1 1 calc R . .
H24B H 0.1152 1.4061 -0.0422 0.033 Uiso 1 1 calc R . .
C25 C 0.3146(2) 1.41400(14) -0.10549(11) 0.0301(4) Uani 1 1 d . . .
H25A H 0.3779 1.3635 -0.1265 0.036 Uiso 1 1 calc R . .
H25B H 0.3907 1.4735 -0.0626 0.036 Uiso 1 1 calc R . .
C26 C 0.2506(3) 1.46028(16) -0.17886(11) 0.0397(4) Uani 1 1 d . . .
H26A H 0.1845 1.4011 -0.2241 0.060 Uiso 1 1 calc R . .
H26B H 0.3440 1.5027 -0.2004 0.060 Uiso 1 1 calc R . .
H26C H 0.1820 1.5068 -0.1592 0.060 Uiso 1 1 calc R . .
C27 C 0.40004(19) 0.80623(14) -0.12055(9) 0.0247(3) Uani 1 1 d . . .
H27A H 0.4753 0.7595 -0.1287 0.030 Uiso 1 1 calc R . .
H27B H 0.4621 0.8805 -0.1232 0.030 Uiso 1 1 calc R . .
C28 C 0.25584(18) 0.76752(12) -0.19371(9) 0.0208(3) Uani 1 1 d . . .
H28A H 0.1997 0.6907 -0.1956 0.025 Uiso 1 1 calc R . .
H28B H 0.1751 0.8099 -0.1841 0.025 Uiso 1 1 calc R . .
C29 C 0.31404(18) 0.77970(12) -0.27823(9) 0.0199(3) Uani 1 1 d . . .
H29A H 0.3768 0.8557 -0.2745 0.024 Uiso 1 1 calc R . .
H29B H 0.3903 0.7341 -0.2887 0.024 Uiso 1 1 calc R . .
C30 C 0.1748(2) 0.74860(13) -0.35294(9) 0.0244(3) Uani 1 1 d . . .
H30A H 0.0915 0.7878 -0.3399 0.029 Uiso 1 1 calc R . .
H30B H 0.1204 0.6703 -0.3614 0.029 Uiso 1 1 calc R . .
C31 C 0.2353(2) 0.77424(14) -0.43439(10) 0.0322(4) Uani 1 1 d . . .
H31A H 0.2978 0.8503 -0.4248 0.048 Uiso 1 1 calc R . .
H31B H 0.1404 0.7604 -0.4791 0.048 Uiso 1 1 calc R . .
H31C H 0.3065 0.7284 -0.4516 0.048 Uiso 1 1 calc R . .
C32 C 0.2277(2) 0.52953(13) 0.34787(11) 0.0284(4) Uani 1 1 d . . .
H32A H 0.1266 0.4705 0.3240 0.034 Uiso 1 1 calc R . .
H32B H 0.2157 0.5607 0.4059 0.034 Uiso 1 1 calc R . .
C33 C 0.3754(2) 0.48176(12) 0.35303(10) 0.0281(4) Uani 1 1 d . . .
H33A H 0.3543 0.4244 0.3870 0.034 Uiso 1 1 calc R . .
H33B H 0.3839 0.4475 0.2952 0.034 Uiso 1 1 calc R . .
C34 C 0.5393(2) 0.56263(12) 0.39159(10) 0.0253(3) Uani 1 1 d . . .
H34A H 0.5281 0.6034 0.4467 0.030 Uiso 1 1 calc R . .
H34B H 0.5688 0.6147 0.3538 0.030 Uiso 1 1 calc R . .
C35 C 0.6773(2) 0.50783(13) 0.40503(11) 0.0310(4) Uani 1 1 d . . .
H35A H 0.6487 0.4577 0.4444 0.037 Uiso 1 1 calc R . .
H35B H 0.6842 0.4643 0.3502 0.037 Uiso 1 1 calc R . .
C36 C 0.8445(2) 0.58533(16) 0.44011(12) 0.0383(4) Uani 1 1 d . . .
H36A H 0.8772 0.6325 0.4000 0.057 Uiso 1 1 calc R . .
H36B H 0.9258 0.5446 0.4489 0.057 Uiso 1 1 calc R . .
H36C H 0.8389 0.6292 0.4942 0.057 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'
B B 0.0013 0.0007 '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 91.47(7) . .
C5 S2 C8 92.01(8) . .
C12 S3 C9 91.91(7) . .
C13 S4 C16 91.18(8) . .
C6 N1 C11 120.68(11) . .
C6 N1 B1 119.58(12) . .
C11 N1 B1 119.74(12) . .
N1 B1 C3 116.92(13) . .
N1 B1 C14 116.48(13) . .
C3 B1 C14 126.60(13) . .
C2 C1 C17 128.85(13) . .
C2 C1 S1 110.75(11) . .
C17 C1 S1 120.40(11) . .
C1 C2 C3 114.96(13) . .
C1 C2 H2 122.5 . .
C3 C2 H2 122.5 . .
C4 C3 C2 109.85(13) . .
C4 C3 B1 118.72(12) . .
C2 C3 B1 131.39(13) . .
C3 C4 C5 120.97(13) . .
C3 C4 S1 112.96(11) . .
C5 C4 S1 126.04(11) . .
C6 C5 C4 122.44(13) . .
C6 C5 S2 111.43(11) . .
C4 C5 S2 125.90(12) . .
C5 C6 N1 119.89(12) . .
C5 C6 C7 111.60(13) . .
N1 C6 C7 128.37(13) . .
C8 C7 C6 113.39(14) . .
C8 C7 H7 123.3 . .
C6 C7 H7 123.3 . .
C7 C8 C22 127.75(15) . .
C7 C8 S2 111.47(11) . .
C22 C8 S2 120.77(12) . .
C10 C9 C27 127.29(14) . .
C10 C9 S3 111.60(11) . .
C27 C9 S3 121.11(12) . .
C9 C10 C11 113.30(13) . .
C9 C10 H10 123.3 . .
C11 C10 H10 123.3 . .
C12 C11 N1 119.97(12) . .
C12 C11 C10 111.46(13) . .
N1 C11 C10 128.42(13) . .
C11 C12 C13 122.29(13) . .
C11 C12 S3 111.62(11) . .
C13 C12 S3 125.84(11) . .
C14 C13 C12 120.82(13) . .
C14 C13 S4 113.18(11) . .
C12 C13 S4 125.94(12) . .
C13 C14 C15 109.77(13) . .
C13 C14 B1 119.07(13) . .
C15 C14 B1 131.11(13) . .
C16 C15 C14 114.67(14) . .
C16 C15 H15 122.7 . .
C14 C15 H15 122.7 . .
C15 C16 C32 128.70(14) . .
C15 C16 S4 111.20(11) . .
C32 C16 S4 120.10(12) . .
C1 C17 C18 113.93(13) . .
C1 C17 H17A 108.8 . .
C18 C17 H17A 108.8 . .
C1 C17 H17B 108.8 . .
C18 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
C17 C18 C19 112.91(13) . .
C17 C18 H18A 109.0 . .
C19 C18 H18A 109.0 . .
C17 C18 H18B 109.0 . .
C19 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
C20 C19 C18 113.80(13) . .
C20 C19 H19A 108.8 . .
C18 C19 H19A 108.8 . .
C20 C19 H19B 108.8 . .
C18 C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
C19 C20 C21 113.52(14) . .
C19 C20 H20A 108.9 . .
C21 C20 H20A 108.9 . .
C19 C20 H20B 108.9 . .
C21 C20 H20B 108.9 . .
H20A C20 H20B 107.7 . .
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 . .
C8 C22 C23 114.55(13) . .
C8 C22 H22A 108.6 . .
C23 C22 H22A 108.6 . .
C8 C22 H22B 108.6 . .
C23 C22 H22B 108.6 . .
H22A C22 H22B 107.6 . .
C22 C23 C24 111.72(13) . .
C22 C23 H23A 109.3 . .
C24 C23 H23A 109.3 . .
C22 C23 H23B 109.3 . .
C24 C23 H23B 109.3 . .
H23A C23 H23B 107.9 . .
C25 C24 C23 113.63(13) . .
C25 C24 H24A 108.8 . .
C23 C24 H24A 108.8 . .
C25 C24 H24B 108.8 . .
C23 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
C24 C25 C26 112.54(15) . .
C24 C25 H25A 109.1 . .
C26 C25 H25A 109.1 . .
C24 C25 H25B 109.1 . .
C26 C25 H25B 109.1 . .
H25A C25 H25B 107.8 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C9 C27 C28 115.21(12) . .
C9 C27 H27A 108.5 . .
C28 C27 H27A 108.5 . .
C9 C27 H27B 108.5 . .
C28 C27 H27B 108.5 . .
H27A C27 H27B 107.5 . .
C29 C28 C27 111.39(12) . .
C29 C28 H28A 109.3 . .
C27 C28 H28A 109.3 . .
C29 C28 H28B 109.3 . .
C27 C28 H28B 109.3 . .
H28A C28 H28B 108.0 . .
C30 C29 C28 113.83(12) . .
C30 C29 H29A 108.8 . .
C28 C29 H29A 108.8 . .
C30 C29 H29B 108.8 . .
C28 C29 H29B 108.8 . .
H29A C29 H29B 107.7 . .
C29 C30 C31 112.35(13) . .
C29 C30 H30A 109.1 . .
C31 C30 H30A 109.1 . .
C29 C30 H30B 109.1 . .
C31 C30 H30B 109.1 . .
H30A C30 H30B 107.9 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C16 C32 C33 114.33(13) . .
C16 C32 H32A 108.7 . .
C33 C32 H32A 108.7 . .
C16 C32 H32B 108.7 . .
C33 C32 H32B 108.7 . .
H32A C32 H32B 107.6 . .
C34 C33 C32 114.68(13) . .
C34 C33 H33A 108.6 . .
C32 C33 H33A 108.6 . .
C34 C33 H33B 108.6 . .
C32 C33 H33B 108.6 . .
H33A C33 H33B 107.6 . .
C33 C34 C35 111.98(13) . .
C33 C34 H34A 109.2 . .
C35 C34 H34A 109.2 . .
C33 C34 H34B 109.2 . .
C35 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
C36 C35 C34 114.00(14) . .
C36 C35 H35A 108.8 . .
C34 C35 H35A 108.8 . .
C36 C35 H35B 108.8 . .
C34 C35 H35B 108.8 . .
H35A C35 H35B 107.6 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C4 1.7255(16) .
S1 C1 1.7430(15) .
S2 C5 1.7268(15) .
S2 C8 1.7300(16) .
S3 C12 1.7238(15) .
S3 C9 1.7278(16) .
S4 C13 1.7291(15) .
S4 C16 1.7416(16) .
N1 C6 1.4187(18) .
N1 C11 1.4200(18) .
N1 B1 1.4725(19) .
B1 C3 1.518(2) .
B1 C14 1.525(2) .
C1 C2 1.356(2) .
C1 C17 1.5026(19) .
C2 C3 1.4394(19) .
C2 H2 0.9500 .
C3 C4 1.3869(19) .
C4 C5 1.4216(19) .
C5 C6 1.385(2) .
C6 C7 1.437(2) .
C7 C8 1.358(2) .
C7 H7 0.9500 .
C8 C22 1.502(2) .
C9 C10 1.360(2) .
C9 C27 1.5004(19) .
C10 C11 1.4347(19) .
C10 H10 0.9500 .
C11 C12 1.387(2) .
C12 C13 1.424(2) .
C13 C14 1.386(2) .
C14 C15 1.443(2) .
C15 C16 1.356(2) .
C15 H15 0.9500 .
C16 C32 1.505(2) .
C17 C18 1.526(2) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.528(2) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.514(2) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.519(2) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.528(2) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.531(2) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.516(2) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.522(2) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.528(2) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.5243(19) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.520(2) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.524(2) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.528(2) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.517(2) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.527(2) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.509(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C6 N1 B1 C3 -13.69(19) . . . .
C11 N1 B1 C3 166.84(12) . . . .
C6 N1 B1 C14 165.83(12) . . . .
C11 N1 B1 C14 -13.64(19) . . . .
C4 S1 C1 C2 -0.50(12) . . . .
C4 S1 C1 C17 -179.97(12) . . . .
C17 C1 C2 C3 179.34(14) . . . .
S1 C1 C2 C3 -0.08(17) . . . .
C1 C2 C3 C4 0.79(18) . . . .
C1 C2 C3 B1 178.55(14) . . . .
N1 B1 C3 C4 5.7(2) . . . .
C14 B1 C3 C4 -173.74(14) . . . .
N1 B1 C3 C2 -171.86(14) . . . .
C14 B1 C3 C2 8.7(3) . . . .
C2 C3 C4 C5 -179.09(13) . . . .
B1 C3 C4 C5 2.8(2) . . . .
C2 C3 C4 S1 -1.16(16) . . . .
B1 C3 C4 S1 -179.24(10) . . . .
C1 S1 C4 C3 0.97(12) . . . .
C1 S1 C4 C5 178.78(14) . . . .
C3 C4 C5 C6 -3.8(2) . . . .
S1 C4 C5 C6 178.52(12) . . . .
C3 C4 C5 S2 170.24(11) . . . .
S1 C4 C5 S2 -7.4(2) . . . .
C8 S2 C5 C6 2.50(12) . . . .
C8 S2 C5 C4 -172.13(14) . . . .
C4 C5 C6 N1 -4.4(2) . . . .
S2 C5 C6 N1 -179.26(10) . . . .
C4 C5 C6 C7 171.64(13) . . . .
S2 C5 C6 C7 -3.21(16) . . . .
C11 N1 C6 C5 -167.30(13) . . . .
B1 N1 C6 C5 13.2(2) . . . .
C11 N1 C6 C7 17.4(2) . . . .
B1 N1 C6 C7 -162.08(14) . . . .
C5 C6 C7 C8 2.44(18) . . . .
N1 C6 C7 C8 178.07(13) . . . .
C6 C7 C8 C22 178.55(14) . . . .
C6 C7 C8 S2 -0.53(16) . . . .
C5 S2 C8 C7 -1.11(12) . . . .
C5 S2 C8 C22 179.74(12) . . . .
C12 S3 C9 C10 -1.81(12) . . . .
C12 S3 C9 C27 178.25(12) . . . .
C27 C9 C10 C11 -179.95(14) . . . .
S3 C9 C10 C11 0.11(16) . . . .
C6 N1 C11 C12 -165.32(13) . . . .
B1 N1 C11 C12 14.1(2) . . . .
C6 N1 C11 C10 19.5(2) . . . .
B1 N1 C11 C10 -161.06(14) . . . .
C9 C10 C11 C12 2.22(18) . . . .
C9 C10 C11 N1 177.76(13) . . . .
N1 C11 C12 C13 -5.0(2) . . . .
C10 C11 C12 C13 170.98(13) . . . .
N1 C11 C12 S3 -179.50(10) . . . .
C10 C11 C12 S3 -3.53(16) . . . .
C9 S3 C12 C11 3.09(12) . . . .
C9 S3 C12 C13 -171.20(14) . . . .
C11 C12 C13 C14 -4.5(2) . . . .
S3 C12 C13 C14 169.17(12) . . . .
C11 C12 C13 S4 178.40(11) . . . .
S3 C12 C13 S4 -7.9(2) . . . .
C16 S4 C13 C14 0.50(12) . . . .
C16 S4 C13 C12 177.76(14) . . . .
C12 C13 C14 C15 -178.04(13) . . . .
S4 C13 C14 C15 -0.62(16) . . . .
C12 C13 C14 B1 4.4(2) . . . .
S4 C13 C14 B1 -178.16(10) . . . .
N1 B1 C14 C13 4.5(2) . . . .
C3 B1 C14 C13 -176.08(14) . . . .
N1 B1 C14 C15 -172.47(14) . . . .
C3 B1 C14 C15 7.0(3) . . . .
C13 C14 C15 C16 0.46(19) . . . .
B1 C14 C15 C16 177.60(15) . . . .
C14 C15 C16 C32 179.18(14) . . . .
C14 C15 C16 S4 -0.09(17) . . . .
C13 S4 C16 C15 -0.23(12) . . . .
C13 S4 C16 C32 -179.57(13) . . . .
C2 C1 C17 C18 -107.75(18) . . . .
S1 C1 C17 C18 71.62(17) . . . .
C1 C17 C18 C19 -179.87(13) . . . .
C17 C18 C19 C20 -68.85(19) . . . .
C18 C19 C20 C21 -176.56(15) . . . .
C7 C8 C22 C23 -92.6(2) . . . .
S2 C8 C22 C23 86.36(16) . . . .
C8 C22 C23 C24 172.81(14) . . . .
C22 C23 C24 C25 -168.93(14) . . . .
C23 C24 C25 C26 178.76(15) . . . .
C10 C9 C27 C28 -95.81(19) . . . .
S3 C9 C27 C28 84.13(16) . . . .
C9 C27 C28 C29 174.82(13) . . . .
C27 C28 C29 C30 -176.61(13) . . . .
C28 C29 C30 C31 173.23(13) . . . .
C15 C16 C32 C33 -117.21(18) . . . .
S4 C16 C32 C33 62.00(18) . . . .
C16 C32 C33 C34 60.50(19) . . . .
C32 C33 C34 C35 172.86(13) . . . .
C33 C34 C35 C36 177.72(14) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168338808
