#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/73/7007313.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_7007313
loop_
_publ_author_name
'Weber, Lothar'
'Werner, Vanessa'
'Domke, Imme'
'Stammler, Hans-Georg'
'Neumann, Beate'
_publ_section_title
;
 1,3,2-Diazaborolyl-functionalized thiophenes and dithiophenes:
 synthesis, structure, electrochemistry and luminescence.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3777
_journal_page_last               3784
_journal_paper_doi               10.1039/b603365b
_journal_year                    2006
_chemical_formula_moiety         'C18 H19 B N2 S2'
_chemical_formula_sum            'C18 H19 B N2 S2'
_chemical_formula_weight         338.28
_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                95.045(2)
_cell_angle_beta                 94.163(2)
_cell_angle_gamma                102.149(2)
_cell_formula_units_Z            4
_cell_length_a                   9.6520(4)
_cell_length_b                   9.7290(3)
_cell_length_c                   18.4350(7)
_cell_measurement_reflns_used    5835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.910
_cell_volume                     1678.41(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'KappaCCD '
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.073
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27183
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_correction_T_min  0.9307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0510
_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)+(0.0450P)²+2.4915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                4345
_reflns_number_total             5882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603365b.txt
_cod_data_source_block           compound3
_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_database_code               7007313
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 0.23551(9) 0.17126(8) 0.37029(4) 0.0235(2) Uani 1 1 d . . .
S2 S 0.25367(10) 0.32331(9) 0.60204(5) 0.0299(2) Uani 1 1 d . . .
N1 N 0.3986(3) 0.3512(3) 0.19104(14) 0.0232(6) Uani 1 1 d . . .
N2 N 0.1738(3) 0.2125(3) 0.18742(14) 0.0231(6) Uani 1 1 d . . .
B1 B 0.2925(4) 0.2913(4) 0.2364(2) 0.0231(8) Uani 1 1 d . . .
C1 C 0.3471(3) 0.3108(3) 0.11782(17) 0.0244(7) Uani 1 1 d . . .
C2 C 0.4109(4) 0.3387(4) 0.05415(19) 0.0319(8) Uani 1 1 d . . .
H2 H 0.5049 0.3941 0.0556 0.038 Uiso 1 1 calc R . .
C3 C 0.3320(4) 0.2826(4) -0.0120(2) 0.0390(9) Uani 1 1 d . . .
H3 H 0.3735 0.2995 -0.0564 0.047 Uiso 1 1 calc R . .
C4 C 0.1935(4) 0.2023(4) -0.0146(2) 0.0395(9) Uani 1 1 d . . .
H4 H 0.1418 0.1674 -0.0606 0.047 Uiso 1 1 calc R . .
C5 C 0.1301(4) 0.1726(4) 0.04904(18) 0.0316(8) Uani 1 1 d . . .
H5 H 0.0359 0.1176 0.0471 0.038 Uiso 1 1 calc R . .
C6 C 0.2085(3) 0.2258(3) 0.11601(18) 0.0247(7) Uani 1 1 d . . .
C7 C 0.5435(3) 0.4341(3) 0.21106(19) 0.0266(7) Uani 1 1 d . . .
H7A H 0.6092 0.3970 0.1797 0.032 Uiso 1 1 calc R . .
H7B H 0.5729 0.4230 0.2624 0.032 Uiso 1 1 calc R . .
C8 C 0.5561(4) 0.5904(3) 0.20286(19) 0.0292(7) Uani 1 1 d . . .
H8A H 0.5090 0.6009 0.1554 0.044 Uiso 1 1 calc R . .
H8B H 0.6568 0.6378 0.2058 0.044 Uiso 1 1 calc R . .
H8C H 0.5104 0.6331 0.2421 0.044 Uiso 1 1 calc R . .
C9 C 0.0324(3) 0.1364(3) 0.20190(18) 0.0255(7) Uani 1 1 d . . .
H9A H -0.0395 0.1550 0.1651 0.031 Uiso 1 1 calc R . .
H9B H 0.0109 0.1729 0.2507 0.031 Uiso 1 1 calc R . .
C10 C 0.0203(4) -0.0223(3) 0.19960(19) 0.0288(7) Uani 1 1 d . . .
H10A H 0.0531 -0.0573 0.1539 0.043 Uiso 1 1 calc R . .
H10B H -0.0792 -0.0694 0.2023 0.043 Uiso 1 1 calc R . .
H10C H 0.0793 -0.0425 0.2412 0.043 Uiso 1 1 calc R . .
C11 C 0.3018(3) 0.3107(3) 0.32094(17) 0.0229(7) Uani 1 1 d . . .
C12 C 0.3527(3) 0.4311(3) 0.36864(17) 0.0238(7) Uani 1 1 d . . .
H12 H 0.3950 0.5194 0.3529 0.029 Uiso 1 1 calc R . .
C13 C 0.3370(3) 0.4123(3) 0.44241(17) 0.0240(7) Uani 1 1 d . . .
H13 H 0.3671 0.4862 0.4811 0.029 Uiso 1 1 calc R . .
C14 C 0.2736(3) 0.2761(3) 0.45308(16) 0.0209(6) Uani 1 1 d . . .
C15 C 0.2350(3) 0.2162(3) 0.52044(17) 0.0215(7) Uani 1 1 d . . .
C16 C 0.1767(3) 0.0737(3) 0.52934(15) 0.0175(6) Uani 1 1 d . . .
H16 H 0.1589 -0.0021 0.4914 0.021 Uiso 1 1 calc R . .
C17 C 0.1481(3) 0.0597(4) 0.60407(18) 0.0285(7) Uani 1 1 d . . .
H17 H 0.1076 -0.0279 0.6211 0.034 Uiso 1 1 calc R . .
C18 C 0.1845(4) 0.1838(4) 0.64798(18) 0.0295(8) Uani 1 1 d . . .
H18 H 0.1727 0.1920 0.6988 0.035 Uiso 1 1 calc R . .
S3 S 0.17622(8) -0.27207(8) 0.37077(4) 0.0238(2) Uani 1 1 d . . .
S4 S 0.33365(9) -0.24715(9) 0.60166(5) 0.0304(2) Uani 1 1 d . . .
N3 N 0.3652(3) -0.1112(3) 0.19066(14) 0.0232(6) Uani 1 1 d . . .
N4 N 0.2049(3) -0.3230(3) 0.18592(14) 0.0227(6) Uani 1 1 d . . .
B2 B 0.2948(4) -0.2120(4) 0.2353(2) 0.0240(8) Uani 1 1 d . . .
C19 C 0.3203(3) -0.1593(3) 0.11702(18) 0.0242(7) Uani 1 1 d . . .
C20 C 0.3531(4) -0.0988(4) 0.05372(18) 0.0294(8) Uani 1 1 d . . .
H20 H 0.4168 -0.0094 0.0554 0.035 Uiso 1 1 calc R . .
C21 C 0.2901(4) -0.1725(4) -0.01267(19) 0.0349(8) Uani 1 1 d . . .
H21 H 0.3101 -0.1319 -0.0568 0.042 Uiso 1 1 calc R . .
C22 C 0.1986(4) -0.3043(4) -0.01567(19) 0.0364(9) Uani 1 1 d . . .
H22 H 0.1596 -0.3538 -0.0618 0.044 Uiso 1 1 calc R . .
C23 C 0.1632(4) -0.3647(4) 0.04804(19) 0.0310(8) Uani 1 1 d . . .
H23 H 0.0999 -0.4544 0.0459 0.037 Uiso 1 1 calc R . .
C24 C 0.2225(3) -0.2909(3) 0.11477(17) 0.0243(7) Uani 1 1 d . . .
C25 C 0.4729(3) 0.0191(3) 0.21044(19) 0.0269(7) Uani 1 1 d . . .
H25A H 0.4666 0.0546 0.2618 0.032 Uiso 1 1 calc R . .
H25B H 0.4534 0.0916 0.1791 0.032 Uiso 1 1 calc R . .
C26 C 0.6236(3) -0.0028(4) 0.20183(19) 0.0301(8) Uani 1 1 d . . .
H26A H 0.6465 -0.0680 0.2362 0.045 Uiso 1 1 calc R . .
H26B H 0.6918 0.0882 0.2121 0.045 Uiso 1 1 calc R . .
H26C H 0.6288 -0.0428 0.1517 0.045 Uiso 1 1 calc R . .
C27 C 0.1083(3) -0.4530(3) 0.19985(18) 0.0248(7) Uani 1 1 d . . .
H27A H 0.1378 -0.4792 0.2484 0.030 Uiso 1 1 calc R . .
H27B H 0.1154 -0.5302 0.1626 0.030 Uiso 1 1 calc R . .
C28 C -0.0461(4) -0.4379(4) 0.19803(19) 0.0319(8) Uani 1 1 d . . .
H28A H -0.0560 -0.3698 0.2387 0.048 Uiso 1 1 calc R . .
H28B H -0.1080 -0.5299 0.2026 0.048 Uiso 1 1 calc R . .
H28C H -0.0734 -0.4043 0.1516 0.048 Uiso 1 1 calc R . .
C29 C 0.3152(3) -0.2042(3) 0.31996(17) 0.0228(7) Uani 1 1 d . . .
C30 C 0.4361(3) -0.1522(3) 0.36712(17) 0.0247(7) Uani 1 1 d . . .
H30 H 0.5244 -0.1086 0.3509 0.030 Uiso 1 1 calc R . .
C31 C 0.4185(3) -0.1688(3) 0.44135(18) 0.0249(7) Uani 1 1 d . . .
H31 H 0.4933 -0.1381 0.4795 0.030 Uiso 1 1 calc R . .
C32 C 0.2826(3) -0.2337(3) 0.45299(17) 0.0226(7) Uani 1 1 d . . .
C33 C 0.2237(3) -0.2706(3) 0.52123(17) 0.0235(7) Uani 1 1 d . . .
C34 C 0.0818(3) -0.3269(3) 0.53254(16) 0.0184(6) Uani 1 1 d . . .
H34 H 0.0049 -0.3470 0.4953 0.022 Uiso 1 1 calc R . .
C35 C 0.0681(4) -0.3500(3) 0.60724(18) 0.0282(7) Uani 1 1 d . . .
H35 H -0.0198 -0.3885 0.6255 0.034 Uiso 1 1 calc R . .
C36 C 0.1940(4) -0.3111(3) 0.64941(19) 0.0297(8) Uani 1 1 d . . .
H36 H 0.2033 -0.3187 0.7005 0.036 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'
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'
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
C14 S1 C11 93.04(15) . . ?
C18 S2 C15 91.96(16) . . ?
C1 N1 B1 108.9(3) . . ?
C1 N1 C7 120.9(3) . . ?
B1 N1 C7 130.0(3) . . ?
C6 N2 B1 108.2(3) . . ?
C6 N2 C9 120.7(3) . . ?
B1 N2 C9 131.0(3) . . ?
N1 B1 N2 106.1(3) . . ?
N1 B1 C11 126.9(3) . . ?
N2 B1 C11 127.0(3) . . ?
C2 C1 N1 130.6(3) . . ?
C2 C1 C6 121.5(3) . . ?
N1 C1 C6 107.9(3) . . ?
C1 C2 C3 117.5(3) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 118.2(3) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
N2 C6 C5 130.9(3) . . ?
N2 C6 C1 108.9(3) . . ?
C5 C6 C1 120.1(3) . . ?
N1 C7 C8 112.3(3) . . ?
N1 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 112.8(3) . . ?
N2 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 B1 129.5(3) . . ?
C12 C11 S1 109.2(2) . . ?
B1 C11 S1 121.2(2) . . ?
C11 C12 C13 114.4(3) . . ?
C11 C12 H12 122.8 . . ?
C13 C12 H12 122.8 . . ?
C14 C13 C12 113.3(3) . . ?
C14 C13 H13 123.4 . . ?
C12 C13 H13 123.4 . . ?
C13 C14 C15 129.7(3) . . ?
C13 C14 S1 110.2(2) . . ?
C15 C14 S1 120.1(2) . . ?
C16 C15 C14 127.8(3) . . ?
C16 C15 S2 111.5(2) . . ?
C14 C15 S2 120.7(2) . . ?
C15 C16 C17 110.3(3) . . ?
C15 C16 H16 124.9 . . ?
C17 C16 H16 124.9 . . ?
C18 C17 C16 113.5(3) . . ?
C18 C17 H17 123.2 . . ?
C16 C17 H17 123.2 . . ?
C17 C18 S2 112.7(3) . . ?
C17 C18 H18 123.7 . . ?
S2 C18 H18 123.7 . . ?
C32 S3 C29 93.40(15) . . ?
C36 S4 C33 91.51(17) . . ?
C19 N3 B2 108.8(3) . . ?
C19 N3 C25 120.5(3) . . ?
B2 N3 C25 130.6(3) . . ?
C24 N4 B2 108.5(3) . . ?
C24 N4 C27 120.5(3) . . ?
B2 N4 C27 131.0(3) . . ?
N3 B2 N4 106.1(3) . . ?
N3 B2 C29 126.6(3) . . ?
N4 B2 C29 127.2(3) . . ?
C20 C19 N3 131.1(3) . . ?
C20 C19 C24 121.1(3) . . ?
N3 C19 C24 107.7(3) . . ?
C19 C20 C21 118.1(3) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 118.5(3) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C23 C24 N4 131.1(3) . . ?
C23 C24 C19 120.1(3) . . ?
N4 C24 C19 108.8(3) . . ?
N3 C25 C26 112.1(3) . . ?
N3 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
N3 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
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 . . ?
N4 C27 C28 112.3(3) . . ?
N4 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
N4 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 B2 129.6(3) . . ?
C30 C29 S3 108.6(2) . . ?
B2 C29 S3 121.7(2) . . ?
C29 C30 C31 114.8(3) . . ?
C29 C30 H30 122.6 . . ?
C31 C30 H30 122.6 . . ?
C32 C31 C30 113.2(3) . . ?
C32 C31 H31 123.4 . . ?
C30 C31 H31 123.4 . . ?
C31 C32 C33 129.5(3) . . ?
C31 C32 S3 110.0(2) . . ?
C33 C32 S3 120.5(2) . . ?
C34 C33 C32 128.3(3) . . ?
C34 C33 S4 111.4(2) . . ?
C32 C33 S4 120.3(2) . . ?
C33 C34 C35 111.2(3) . . ?
C33 C34 H34 124.4 . . ?
C35 C34 H34 124.4 . . ?
C36 C35 C34 112.7(3) . . ?
C36 C35 H35 123.6 . . ?
C34 C35 H35 123.6 . . ?
C35 C36 S4 113.3(3) . . ?
C35 C36 H36 123.4 . . ?
S4 C36 H36 123.4 . . ?
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
S1 C14 1.730(3) . ?
S1 C11 1.736(3) . ?
S2 C18 1.705(4) . ?
S2 C15 1.728(3) . ?
N1 C1 1.397(4) . ?
N1 B1 1.431(5) . ?
N1 C7 1.464(4) . ?
N2 C6 1.392(4) . ?
N2 B1 1.440(4) . ?
N2 C9 1.465(4) . ?
B1 C11 1.547(5) . ?
C1 C2 1.386(5) . ?
C1 C6 1.413(5) . ?
C2 C3 1.392(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(5) . ?
C5 H5 0.9500 . ?
C7 C8 1.521(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.520(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.379(4) . ?
C12 C13 1.403(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.457(4) . ?
C15 C16 1.410(4) . ?
C16 C17 1.437(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.358(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
S3 C32 1.734(3) . ?
S3 C29 1.741(3) . ?
S4 C36 1.701(4) . ?
S4 C33 1.728(3) . ?
N3 C19 1.403(4) . ?
N3 B2 1.429(5) . ?
N3 C25 1.460(4) . ?
N4 C24 1.389(4) . ?
N4 B2 1.438(4) . ?
N4 C27 1.459(4) . ?
B2 C29 1.551(5) . ?
C19 C20 1.380(5) . ?
C19 C24 1.417(4) . ?
C20 C21 1.391(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(5) . ?
C23 H23 0.9500 . ?
C25 C26 1.531(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.526(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.379(4) . ?
C30 C31 1.410(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.460(4) . ?
C33 C34 1.401(4) . ?
C34 C35 1.426(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.358(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
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1 PubChem 139152648
