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#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/48/7234873.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_7234873
loop_
_publ_author_name
'G. Turkoglu'
'M. E. Cinar'
'A. Buyruk'
'E. Tekin'
'S. P. Mucur'
'K. Kaya'
'T. Ozturk'
_publ_section_title
;
 Novel organoboron compounds derived from thieno[3,2-b]thiophene and
 triphenylamine units for OLED devices
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6045
_journal_page_last               6053
_journal_paper_doi               10.1039/C6TC01285J
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C49 H44 B N O S2'
_chemical_formula_weight         737.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                118.723(2)
_cell_angle_beta                 97.870(2)
_cell_angle_gamma                94.810(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7147(6)
_cell_length_b                   13.4286(6)
_cell_length_c                   13.6609(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1995.91(16)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            67373
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.637
_diffrn_reflns_theta_min         2.364
_exptl_absorpt_coefficient_mu    0.172
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             780
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         11217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0652P)²+0.9111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9308
_reflns_number_total             11217
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-6045.cif
_cod_data_source_block           TPATTBMES2
_cod_database_code               7234873
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_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
S1 S 0.65038(2) 0.81638(2) 0.49088(2) 0.01566(7) Uani 1 1 d . . . . .
S2 S 0.53892(2) 0.87810(3) 0.78303(2) 0.01732(7) Uani 1 1 d . . . . .
O1 O 1.09779(8) 1.21252(8) 0.76540(9) 0.0248(2) Uani 1 1 d . . . . .
C1 C 0.84010(11) 1.61685(12) 1.39473(13) 0.0266(3) Uani 1 1 d . . . . .
H1 H 0.8421 1.6951 1.4137 0.032 Uiso 1 1 calc R U . . .
C2 C 0.87199(11) 1.53945(12) 1.29639(12) 0.0252(3) Uani 1 1 d . . . . .
H12 H 0.8958 1.5648 1.2478 0.030 Uiso 1 1 calc R U . . .
C3 C 0.86929(11) 1.42550(11) 1.26869(11) 0.0224(3) Uani 1 1 d . . . . .
H13 H 0.8924 1.3735 1.2019 0.027 Uiso 1 1 calc R U . . .
C4 C 0.83274(10) 1.38644(11) 1.33839(11) 0.0193(2) Uani 1 1 d . . . . .
N1 N 0.82597(9) 1.26735(9) 1.30313(9) 0.0211(2) Uani 1 1 d . . . . .
C6 C 0.78547(10) 1.18835(10) 1.18456(10) 0.0188(2) Uani 1 1 d . . . . .
C7 C 0.69150(10) 1.20062(11) 1.12887(11) 0.0216(2) Uani 1 1 d . . . . .
H16 H 0.6538 1.2608 1.1701 0.026 Uiso 1 1 calc R U . . .
C8 C 0.65277(10) 1.12528(11) 1.01336(11) 0.0214(2) Uani 1 1 d . . . . .
H17 H 0.5881 1.1336 0.9762 0.026 Uiso 1 1 calc R U . . .
C9 C 0.70829(10) 1.03720(10) 0.95133(10) 0.0167(2) Uani 1 1 d . . . . .
C10 C 0.66733(9) 0.96013(10) 0.82726(10) 0.0160(2) Uani 1 1 d . . . . .
C11 C 0.71580(9) 0.94629(10) 0.73809(10) 0.0144(2) Uani 1 1 d . . . . .
C12 C 0.64542(9) 0.86627(9) 0.63172(10) 0.0144(2) Uani 1 1 d . . . . .
C13 C 0.52317(9) 0.72956(10) 0.44409(10) 0.0157(2) Uani 1 1 d . . . . .
C14 C 0.38263(10) 0.54753(10) 0.27962(10) 0.0162(2) Uani 1 1 d . . . . .
C15 C 0.39970(10) 0.46230(10) 0.30984(10) 0.0167(2) Uani 1 1 d . . . . .
C16 C 0.31387(10) 0.37771(10) 0.28893(11) 0.0192(2) Uani 1 1 d . . . . .
H32 H 0.3270 0.3212 0.3099 0.023 Uiso 1 1 calc R U . . .
C17 C 0.21021(10) 0.37397(11) 0.23841(11) 0.0214(2) Uani 1 1 d . . . . .
C18 C 0.11810(11) 0.28330(12) 0.21809(14) 0.0294(3) Uani 1 1 d . . . . .
H27 H 0.1468 0.2213 0.2257 0.044 Uiso 1 1 calc R U . . .
H2 H 0.0750 0.2516 0.1411 0.044 Uiso 1 1 calc R U . . .
H26 H 0.0727 0.3181 0.2742 0.044 Uiso 1 1 calc R U . . .
C19 C 0.67092(17) 0.78104(16) 0.01444(15) 0.0430(4) Uani 1 1 d . . . . .
H44 H 0.6530 0.8553 0.0268 0.064 Uiso 1 1 calc R U . . .
H3 H 0.6443 0.7222 -0.0658 0.064 Uiso 1 1 calc R U . . .
H45 H 0.7493 0.7880 0.0338 0.064 Uiso 1 1 calc R U . . .
C20 C 0.61871(12) 0.74670(13) 0.08901(11) 0.0270(3) Uani 1 1 d . . . . .
C21 C 0.56431(11) 0.82094(11) 0.16836(11) 0.0233(3) Uani 1 1 d . . . . .
H43 H 0.5593 0.8938 0.1744 0.028 Uiso 1 1 calc R U . . .
C22 C 0.51680(10) 0.79175(10) 0.23957(11) 0.0190(2) Uani 1 1 d . . . . .
C23 C 0.52297(10) 0.68323(10) 0.23111(10) 0.0165(2) Uani 1 1 d . . . . .
C24 C 0.54699(9) 0.82146(10) 0.64142(10) 0.0152(2) Uani 1 1 d . . . . .
C25 C 0.81994(10) 1.22641(11) 1.38085(11) 0.0192(2) Uani 1 1 d . . . . .
C26 C 0.89243(12) 1.27976(12) 1.48529(12) 0.0262(3) Uani 1 1 d . . . . .
H8 H 0.9458 1.3435 1.5042 0.031 Uiso 1 1 calc R U . . .
C27 C 0.88686(12) 1.23998(13) 1.56172(12) 0.0293(3) Uani 1 1 d . . . . .
H7 H 0.9365 1.2769 1.6327 0.035 Uiso 1 1 calc R U . . .
C28 C 0.80935(12) 1.14676(12) 1.53542(12) 0.0266(3) Uani 1 1 d . . . . .
H4 H 0.8058 1.1199 1.5879 0.032 Uiso 1 1 calc R U . . .
C29 C 0.73736(11) 1.09351(12) 1.43155(12) 0.0243(3) Uani 1 1 d . . . . .
H5 H 0.6839 1.0300 1.4131 0.029 Uiso 1 1 calc R U . . .
C30 C 0.74269(10) 1.13220(11) 1.35409(11) 0.0213(2) Uani 1 1 d . . . . .
H6 H 0.6936 1.0943 1.2827 0.026 Uiso 1 1 calc R U . . .
C31 C 0.80537(11) 1.57911(12) 1.46473(12) 0.0257(3) Uani 1 1 d . . . . .
H11 H 0.7840 1.6321 1.5323 0.031 Uiso 1 1 calc R U . . .
C32 C 0.80117(11) 1.46444(11) 1.43763(11) 0.0227(3) Uani 1 1 d . . . . .
H10 H 0.7770 1.4395 1.4863 0.027 Uiso 1 1 calc R U . . .
C33 C 0.84044(11) 1.09974(11) 1.12390(11) 0.0215(2) Uani 1 1 d . . . . .
H14 H 0.9041 1.0904 1.1617 0.026 Uiso 1 1 calc R U . . .
C34 C 0.80197(11) 1.02489(11) 1.00766(11) 0.0205(2) Uani 1 1 d . . . . .
H15 H 0.8399 0.9649 0.9664 0.025 Uiso 1 1 calc R U . . .
C35 C 0.82009(9) 1.01199(10) 0.74873(10) 0.0159(2) Uani 1 1 d . . . . .
C36 C 0.89178(10) 0.95912(10) 0.67832(10) 0.0180(2) Uani 1 1 d . . . . .
H24 H 0.8754 0.8784 0.6267 0.022 Uiso 1 1 calc R U . . .
C37 C 0.98688(10) 1.02182(11) 0.68191(11) 0.0194(2) Uani 1 1 d . . . . .
H23 H 1.0348 0.9843 0.6336 0.023 Uiso 1 1 calc R U . . .
C38 C 1.01073(10) 1.14053(11) 0.75750(11) 0.0194(2) Uani 1 1 d . . . . .
C39 C 1.16930(11) 1.16114(13) 0.69092(13) 0.0275(3) Uani 1 1 d . . . . .
H19 H 1.1987 1.1034 0.7058 0.041 Uiso 1 1 calc R U . . .
H20 H 1.2283 1.2207 0.7040 0.041 Uiso 1 1 calc R U . . .
H18 H 1.1301 1.1239 0.6117 0.041 Uiso 1 1 calc R U . . .
C40 C 0.94144(10) 1.19397(11) 0.83075(11) 0.0213(2) Uani 1 1 d . . . . .
H21 H 0.9591 1.2742 0.8841 0.026 Uiso 1 1 calc R U . . .
C41 C 0.84736(10) 1.13085(10) 0.82608(11) 0.0193(2) Uani 1 1 d . . . . .
H22 H 0.8006 1.1684 0.8759 0.023 Uiso 1 1 calc R U . . .
C42 C 0.47828(10) 0.74278(10) 0.53547(10) 0.0165(2) Uani 1 1 d . . . . .
H25 H 0.4093 0.7036 0.5280 0.020 Uiso 1 1 calc R U . . .
C43 C 0.19402(10) 0.45540(11) 0.20479(12) 0.0235(3) Uani 1 1 d . . . . .
H31 H 0.1239 0.4531 0.1685 0.028 Uiso 1 1 calc R U . . .
C44 C 0.27795(10) 0.54013(11) 0.22295(11) 0.0198(2) Uani 1 1 d . . . . .
C45 C 0.25336(11) 0.62391(12) 0.18243(13) 0.0280(3) Uani 1 1 d . . . . .
H30 H 0.1827 0.5953 0.1309 0.042 Uiso 1 1 calc R U . . .
H29 H 0.3087 0.6316 0.1420 0.042 Uiso 1 1 calc R U . . .
H28 H 0.2527 0.6993 0.2481 0.042 Uiso 1 1 calc R U . . .
C46 C 0.51123(10) 0.45252(11) 0.35509(11) 0.0206(2) Uani 1 1 d . . . . .
H33 H 0.5076 0.4289 0.4123 0.031 Uiso 1 1 calc R U . . .
H35 H 0.5587 0.5274 0.3900 0.031 Uiso 1 1 calc R U . . .
H34 H 0.5398 0.3950 0.2923 0.031 Uiso 1 1 calc R U . . .
C47 C 0.57789(10) 0.60716(10) 0.14957(10) 0.0190(2) Uani 1 1 d . . . . .
C48 C 0.62470(11) 0.63989(12) 0.08075(11) 0.0249(3) Uani 1 1 d . . . . .
H36 H 0.6616 0.5882 0.0269 0.030 Uiso 1 1 calc R U . . .
C49 C 0.59146(11) 0.49184(11) 0.13925(11) 0.0236(3) Uani 1 1 d . . . . .
H38 H 0.6161 0.4444 0.0686 0.035 Uiso 1 1 calc R U . . .
H37 H 0.5223 0.4526 0.1379 0.035 Uiso 1 1 calc R U . . .
H39 H 0.6448 0.5039 0.2046 0.035 Uiso 1 1 calc R U . . .
C50 C 0.45560(11) 0.87716(11) 0.31991(12) 0.0250(3) Uani 1 1 d . . . . .
H41 H 0.5019 0.9530 0.3649 0.037 Uiso 1 1 calc R U . . .
H42 H 0.4341 0.8509 0.3711 0.037 Uiso 1 1 calc R U . . .
H40 H 0.3912 0.8827 0.2756 0.037 Uiso 1 1 calc R U . . .
B1 B 0.47539(10) 0.65153(11) 0.31495(11) 0.0151(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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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'
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
C12 S1 C13 92.28(6) . .
C24 S2 C10 91.44(6) . .
C38 O1 C39 116.64(10) . .
C31 C1 C2 119.40(13) . .
C31 C1 H1 120.3 . .
C2 C1 H1 120.3 . .
C3 C2 C1 120.37(13) . .
C3 C2 H12 119.8 . .
C1 C2 H12 119.8 . .
C2 C3 C4 120.46(12) . .
C2 C3 H13 119.8 . .
C4 C3 H13 119.8 . .
C32 C4 C3 119.16(12) . .
C32 C4 N1 122.46(12) . .
C3 C4 N1 118.35(11) . .
C25 N1 C4 121.58(10) . .
C25 N1 C6 118.15(10) . .
C4 N1 C6 116.31(10) . .
C33 C6 C7 119.73(11) . .
C33 C6 N1 120.25(11) . .
C7 C6 N1 120.01(11) . .
C8 C7 C6 120.25(12) . .
C8 C7 H16 119.9 . .
C6 C7 H16 119.9 . .
C7 C8 C9 120.46(12) . .
C7 C8 H17 119.8 . .
C9 C8 H17 119.8 . .
C34 C9 C8 119.03(11) . .
C34 C9 C10 121.46(11) . .
C8 C9 C10 119.51(11) . .
C11 C10 C9 128.73(11) . .
C11 C10 S2 113.39(9) . .
C9 C10 S2 117.83(8) . .
C10 C11 C12 109.95(10) . .
C10 C11 C35 125.66(11) . .
C12 C11 C35 124.14(10) . .
C24 C12 C11 114.64(10) . .
C24 C12 S1 110.59(9) . .
C11 C12 S1 134.66(9) . .
C42 C13 B1 128.58(11) . .
C42 C13 S1 110.96(9) . .
B1 C13 S1 120.45(9) . .
C15 C14 C44 117.65(11) . .
C15 C14 B1 120.94(11) . .
C44 C14 B1 121.29(10) . .
C16 C15 C14 120.36(11) . .
C16 C15 C46 117.78(11) . .
C14 C15 C46 121.62(11) . .
C17 C16 C15 121.86(11) . .
C17 C16 H32 119.1 . .
C15 C16 H32 119.1 . .
C16 C17 C43 117.83(11) . .
C16 C17 C18 121.25(12) . .
C43 C17 C18 120.91(12) . .
C17 C18 H27 109.5 . .
C17 C18 H2 109.5 . .
H27 C18 H2 109.5 . .
C17 C18 H26 109.5 . .
H27 C18 H26 109.5 . .
H2 C18 H26 109.5 . .
C20 C19 H44 109.5 . .
C20 C19 H3 109.5 . .
H44 C19 H3 109.5 . .
C20 C19 H45 109.5 . .
H44 C19 H45 109.5 . .
H3 C19 H45 109.5 . .
C21 C20 C48 118.23(12) . .
C21 C20 C19 121.00(14) . .
C48 C20 C19 120.77(14) . .
C20 C21 C22 122.02(12) . .
C20 C21 H43 119.0 . .
C22 C21 H43 119.0 . .
C21 C22 C23 119.69(12) . .
C21 C22 C50 117.73(11) . .
C23 C22 C50 122.52(11) . .
C22 C23 C47 118.26(11) . .
C22 C23 B1 120.38(11) . .
C47 C23 B1 121.27(10) . .
C12 C24 C42 113.89(10) . .
C12 C24 S2 110.58(9) . .
C42 C24 S2 135.53(9) . .
C26 C25 C30 119.06(12) . .
C26 C25 N1 120.02(12) . .
C30 C25 N1 120.92(11) . .
C27 C26 C25 120.24(13) . .
C27 C26 H8 119.9 . .
C25 C26 H8 119.9 . .
C28 C27 C26 120.68(13) . .
C28 C27 H7 119.7 . .
C26 C27 H7 119.7 . .
C29 C28 C27 119.14(13) . .
C29 C28 H4 120.4 . .
C27 C28 H4 120.4 . .
C28 C29 C30 120.63(13) . .
C28 C29 H5 119.7 . .
C30 C29 H5 119.7 . .
C29 C30 C25 120.24(12) . .
C29 C30 H6 119.9 . .
C25 C30 H6 119.9 . .
C1 C31 C32 121.01(13) . .
C1 C31 H11 119.5 . .
C32 C31 H11 119.5 . .
C4 C32 C31 119.58(13) . .
C4 C32 H10 120.2 . .
C31 C32 H10 120.2 . .
C6 C33 C34 119.91(12) . .
C6 C33 H14 120.0 . .
C34 C33 H14 120.0 . .
C9 C34 C33 120.61(12) . .
C9 C34 H15 119.7 . .
C33 C34 H15 119.7 . .
C36 C35 C41 118.06(11) . .
C36 C35 C11 121.13(10) . .
C41 C35 C11 120.72(11) . .
C37 C36 C35 121.68(11) . .
C37 C36 H24 119.2 . .
C35 C36 H24 119.2 . .
C38 C37 C36 119.11(11) . .
C38 C37 H23 120.4 . .
C36 C37 H23 120.4 . .
O1 C38 C37 125.00(11) . .
O1 C38 C40 115.16(11) . .
C37 C38 C40 119.83(11) . .
O1 C39 H19 109.5 . .
O1 C39 H20 109.5 . .
H19 C39 H20 109.5 . .
O1 C39 H18 109.5 . .
H19 C39 H18 109.5 . .
H20 C39 H18 109.5 . .
C41 C40 C38 120.40(11) . .
C41 C40 H21 119.8 . .
C38 C40 H21 119.8 . .
C40 C41 C35 120.85(11) . .
C40 C41 H22 119.6 . .
C35 C41 H22 119.6 . .
C13 C42 C24 112.20(10) . .
C13 C42 H25 123.9 . .
C24 C42 H25 123.9 . .
C17 C43 C44 121.87(12) . .
C17 C43 H31 119.1 . .
C44 C43 H31 119.1 . .
C43 C44 C14 120.29(11) . .
C43 C44 C45 118.27(12) . .
C14 C44 C45 121.43(11) . .
C44 C45 H30 109.5 . .
C44 C45 H29 109.5 . .
H30 C45 H29 109.5 . .
C44 C45 H28 109.5 . .
H30 C45 H28 109.5 . .
H29 C45 H28 109.5 . .
C15 C46 H33 109.5 . .
C15 C46 H35 109.5 . .
H33 C46 H35 109.5 . .
C15 C46 H34 109.5 . .
H33 C46 H34 109.5 . .
H35 C46 H34 109.5 . .
C48 C47 C23 120.22(12) . .
C48 C47 C49 118.67(12) . .
C23 C47 C49 121.04(11) . .
C20 C48 C47 121.57(13) . .
C20 C48 H36 119.2 . .
C47 C48 H36 119.2 . .
C47 C49 H38 109.5 . .
C47 C49 H37 109.5 . .
H38 C49 H37 109.5 . .
C47 C49 H39 109.5 . .
H38 C49 H39 109.5 . .
H37 C49 H39 109.5 . .
C22 C50 H41 109.5 . .
C22 C50 H42 109.5 . .
H41 C50 H42 109.5 . .
C22 C50 H40 109.5 . .
H41 C50 H40 109.5 . .
H42 C50 H40 109.5 . .
C13 B1 C23 117.26(10) . .
C13 B1 C14 116.82(10) . .
C23 B1 C14 125.92(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C12 1.7194(12) .
S1 C13 1.7517(12) .
S2 C24 1.7276(12) .
S2 C10 1.7415(12) .
O1 C38 1.3635(14) .
O1 C39 1.4219(17) .
C1 C31 1.382(2) .
C1 C2 1.388(2) .
C1 H1 0.9500 .
C2 C3 1.3846(19) .
C2 H12 0.9500 .
C3 C4 1.3993(18) .
C3 H13 0.9500 .
C4 C32 1.3967(18) .
C4 N1 1.4220(16) .
N1 C25 1.4184(16) .
N1 C6 1.4292(15) .
C6 C33 1.3934(18) .
C6 C7 1.3921(18) .
C7 C8 1.3875(17) .
C7 H16 0.9500 .
C8 C9 1.3985(17) .
C8 H17 0.9500 .
C9 C34 1.3938(18) .
C9 C10 1.4822(16) .
C10 C11 1.3805(16) .
C11 C12 1.4313(16) .
C11 C35 1.4784(16) .
C12 C24 1.3935(16) .
C13 C42 1.3836(16) .
C13 B1 1.5500(17) .
C14 C15 1.4138(16) .
C14 C44 1.4151(17) .
C14 B1 1.5793(17) .
C15 C16 1.3991(16) .
C15 C46 1.5098(17) .
C16 C17 1.3865(18) .
C16 H32 0.9500 .
C17 C43 1.3942(19) .
C17 C18 1.5093(18) .
C18 H27 0.9800 .
C18 H2 0.9800 .
C18 H26 0.9800 .
C19 C20 1.5087(19) .
C19 H44 0.9800 .
C19 H3 0.9800 .
C19 H45 0.9800 .
C20 C21 1.389(2) .
C20 C48 1.393(2) .
C21 C22 1.3975(18) .
C21 H43 0.9500 .
C22 C23 1.4154(16) .
C22 C50 1.5163(18) .
C23 C47 1.4180(17) .
C23 B1 1.5729(17) .
C24 C42 1.4155(16) .
C25 C26 1.3946(18) .
C25 C30 1.3956(17) .
C26 C27 1.389(2) .
C26 H8 0.9500 .
C27 C28 1.390(2) .
C27 H7 0.9500 .
C28 C29 1.386(2) .
C28 H4 0.9500 .
C29 C30 1.3917(19) .
C29 H5 0.9500 .
C30 H6 0.9500 .
C31 C32 1.3943(19) .
C31 H11 0.9500 .
C32 H10 0.9500 .
C33 C34 1.3935(18) .
C33 H14 0.9500 .
C34 H15 0.9500 .
C35 C36 1.3973(17) .
C35 C41 1.4036(17) .
C36 C37 1.3951(17) .
C36 H24 0.9500 .
C37 C38 1.3966(18) .
C37 H23 0.9500 .
C38 C40 1.3963(18) .
C39 H19 0.9800 .
C39 H20 0.9800 .
C39 H18 0.9800 .
C40 C41 1.3822(17) .
C40 H21 0.9500 .
C41 H22 0.9500 .
C42 H25 0.9500 .
C43 C44 1.3956(17) .
C43 H31 0.9500 .
C44 C45 1.5099(18) .
C45 H30 0.9800 .
C45 H29 0.9800 .
C45 H28 0.9800 .
C46 H33 0.9800 .
C46 H35 0.9800 .
C46 H34 0.9800 .
C47 C48 1.3922(18) .
C47 C49 1.5130(18) .
C48 H36 0.9500 .
C49 H38 0.9800 .
C49 H37 0.9800 .
C49 H39 0.9800 .
C50 H41 0.9800 .
C50 H42 0.9800 .
C50 H40 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
C31 C1 C2 C3 -0.1(2) . . . .
C1 C2 C3 C4 1.1(2) . . . .
C2 C3 C4 C32 -1.36(19) . . . .
C2 C3 C4 N1 176.64(12) . . . .
C32 C4 N1 C25 -20.29(19) . . . .
C3 C4 N1 C25 161.78(12) . . . .
C32 C4 N1 C6 136.92(13) . . . .
C3 C4 N1 C6 -41.01(17) . . . .
C25 N1 C6 C33 -70.87(16) . . . .
C4 N1 C6 C33 131.10(13) . . . .
C25 N1 C6 C7 109.95(14) . . . .
C4 N1 C6 C7 -48.08(17) . . . .
C33 C6 C7 C8 -0.22(19) . . . .
N1 C6 C7 C8 178.97(12) . . . .
C6 C7 C8 C9 -0.8(2) . . . .
C7 C8 C9 C34 1.18(19) . . . .
C7 C8 C9 C10 -178.01(12) . . . .
C34 C9 C10 C11 -62.64(18) . . . .
C8 C9 C10 C11 116.54(15) . . . .
C34 C9 C10 S2 120.12(11) . . . .
C8 C9 C10 S2 -60.70(14) . . . .
C24 S2 C10 C11 0.28(10) . . . .
C24 S2 C10 C9 177.93(10) . . . .
C9 C10 C11 C12 -177.50(11) . . . .
S2 C10 C11 C12 -0.16(13) . . . .
C9 C10 C11 C35 -3.1(2) . . . .
S2 C10 C11 C35 174.26(9) . . . .
C10 C11 C12 C24 -0.09(15) . . . .
C35 C11 C12 C24 -174.61(11) . . . .
C10 C11 C12 S1 175.71(10) . . . .
C35 C11 C12 S1 1.19(19) . . . .
C13 S1 C12 C24 -2.77(9) . . . .
C13 S1 C12 C11 -178.69(12) . . . .
C12 S1 C13 C42 1.91(9) . . . .
C12 S1 C13 B1 -178.06(10) . . . .
C44 C14 C15 C16 -3.14(17) . . . .
B1 C14 C15 C16 173.08(11) . . . .
C44 C14 C15 C46 171.14(11) . . . .
B1 C14 C15 C46 -12.63(17) . . . .
C14 C15 C16 C17 0.06(18) . . . .
C46 C15 C16 C17 -174.44(12) . . . .
C15 C16 C17 C43 2.22(19) . . . .
C15 C16 C17 C18 -179.02(12) . . . .
C48 C20 C21 C22 0.4(2) . . . .
C19 C20 C21 C22 -178.98(14) . . . .
C20 C21 C22 C23 -0.42(19) . . . .
C20 C21 C22 C50 -177.64(12) . . . .
C21 C22 C23 C47 -0.01(17) . . . .
C50 C22 C23 C47 177.07(11) . . . .
C21 C22 C23 B1 176.73(11) . . . .
C50 C22 C23 B1 -6.19(18) . . . .
C11 C12 C24 C42 179.82(10) . . . .
S1 C12 C24 C42 3.01(13) . . . .
C11 C12 C24 S2 0.29(13) . . . .
S1 C12 C24 S2 -176.52(6) . . . .
C10 S2 C24 C12 -0.32(9) . . . .
C10 S2 C24 C42 -179.70(13) . . . .
C4 N1 C25 C26 -48.80(18) . . . .
C6 N1 C25 C26 154.39(13) . . . .
C4 N1 C25 C30 131.77(13) . . . .
C6 N1 C25 C30 -25.04(18) . . . .
C30 C25 C26 C27 -0.6(2) . . . .
N1 C25 C26 C27 180.00(13) . . . .
C25 C26 C27 C28 0.0(2) . . . .
C26 C27 C28 C29 0.1(2) . . . .
C27 C28 C29 C30 0.4(2) . . . .
C28 C29 C30 C25 -0.9(2) . . . .
C26 C25 C30 C29 1.0(2) . . . .
N1 C25 C30 C29 -179.58(12) . . . .
C2 C1 C31 C32 -0.5(2) . . . .
C3 C4 C32 C31 0.76(19) . . . .
N1 C4 C32 C31 -177.16(12) . . . .
C1 C31 C32 C4 0.2(2) . . . .
C7 C6 C33 C34 0.86(19) . . . .
N1 C6 C33 C34 -178.33(12) . . . .
C8 C9 C34 C33 -0.54(19) . . . .
C10 C9 C34 C33 178.64(11) . . . .
C6 C33 C34 C9 -0.48(19) . . . .
C10 C11 C35 C36 142.67(13) . . . .
C12 C11 C35 C36 -43.67(17) . . . .
C10 C11 C35 C41 -40.64(18) . . . .
C12 C11 C35 C41 133.01(12) . . . .
C41 C35 C36 C37 -1.41(18) . . . .
C11 C35 C36 C37 175.36(11) . . . .
C35 C36 C37 C38 -0.28(19) . . . .
C39 O1 C38 C37 -0.50(19) . . . .
C39 O1 C38 C40 -179.19(12) . . . .
C36 C37 C38 O1 -176.48(12) . . . .
C36 C37 C38 C40 2.16(19) . . . .
O1 C38 C40 C41 176.42(12) . . . .
C37 C38 C40 C41 -2.4(2) . . . .
C38 C40 C41 C35 0.6(2) . . . .
C36 C35 C41 C40 1.23(18) . . . .
C11 C35 C41 C40 -175.55(12) . . . .
B1 C13 C42 C24 179.42(11) . . . .
S1 C13 C42 C24 -0.53(13) . . . .
C12 C24 C42 C13 -1.60(15) . . . .
S2 C24 C42 C13 177.76(10) . . . .
C16 C17 C43 C44 -1.4(2) . . . .
C18 C17 C43 C44 179.86(13) . . . .
C17 C43 C44 C14 -1.7(2) . . . .
C17 C43 C44 C45 179.25(13) . . . .
C15 C14 C44 C43 3.96(18) . . . .
B1 C14 C44 C43 -172.25(12) . . . .
C15 C14 C44 C45 -177.08(12) . . . .
B1 C14 C44 C45 6.72(18) . . . .
C22 C23 C47 C48 0.41(18) . . . .
B1 C23 C47 C48 -176.29(11) . . . .
C22 C23 C47 C49 177.50(11) . . . .
B1 C23 C47 C49 0.79(18) . . . .
C21 C20 C48 C47 0.0(2) . . . .
C19 C20 C48 C47 179.40(14) . . . .
C23 C47 C48 C20 -0.4(2) . . . .
C49 C47 C48 C20 -177.56(12) . . . .
C42 C13 B1 C23 159.53(12) . . . .
S1 C13 B1 C23 -20.51(15) . . . .
C42 C13 B1 C14 -20.15(18) . . . .
S1 C13 B1 C14 159.81(9) . . . .
C22 C23 B1 C13 -60.05(15) . . . .
C47 C23 B1 C13 116.58(12) . . . .
C22 C23 B1 C14 119.59(13) . . . .
C47 C23 B1 C14 -63.77(17) . . . .
C15 C14 B1 C13 -58.19(15) . . . .
C44 C14 B1 C13 117.89(13) . . . .
C15 C14 B1 C23 122.16(13) . . . .
C44 C14 B1 C23 -61.76(17) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 132511295
