#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/56/7105635.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_7105635
loop_
_publ_author_name
'Lepeltier, Marc'
'Lukoyanova, Olena'
'Jacobson, Alex'
'Jeeva, Shehzad'
'Perepichka, Dmitrii'
_publ_section_title
;
 New azaborine-thiophene heteroacenes
;
_journal_issue                   37
_journal_name_full               'Chemical Communications'
_journal_page_first              7007
_journal_page_last               7009
_journal_paper_doi               10.1039/c0cc01963a
_journal_volume                  46
_journal_year                    2010
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C26 H18 B2 N2 S3'
_chemical_formula_weight         476.22
_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                105.745(2)
_cell_angle_beta                 107.589(2)
_cell_angle_gamma                92.225(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1410(3)
_cell_length_b                   10.7737(4)
_cell_length_c                   12.6073(5)
_cell_measurement_reflns_used    6245
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.62
_cell_measurement_theta_min      3.85
_cell_volume                     1129.22(7)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13485
_diffrn_reflns_theta_full        71.06
_diffrn_reflns_theta_max         71.06
_diffrn_reflns_theta_min         3.85
_diffrn_standards_decay_%        1.10
_diffrn_standards_interval_time  1380
_diffrn_standards_number         108
_exptl_absorpt_coefficient_mu    3.133
_exptl_absorpt_correction_T_max  0.9103
_exptl_absorpt_correction_T_min  0.5884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'YELLOW PALE'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       CHUNK
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0050(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0365
_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)+(0.0913P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                3609
_reflns_number_total             4168
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0cc01963a.txt
_cod_data_source_block           perep8
_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.

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (61
time).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (40
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (97 times).

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               7105635
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 0.16148(5) 0.42320(4) -0.12399(4) 0.02658(15) Uani 1 1 d . . .
C11 C 0.29679(19) 0.55642(16) -0.03087(15) 0.0241(4) Uani 1 1 d . . .
C12 C 0.32189(18) 0.56508(16) 0.08483(15) 0.0226(4) Uani 1 1 d . . .
C13 C 0.39307(19) 0.66910(16) 0.28878(14) 0.0240(4) Uani 1 1 d . . .
H13A H 0.2989 0.7089 0.2946 0.029 Uiso 1 1 calc R . .
H13B H 0.4826 0.7235 0.3536 0.029 Uiso 1 1 calc R . .
N13 N 0.41368(15) 0.66861(13) 0.17658(11) 0.0221(3) Uani 1 1 d . . .
B14 B 0.4967(2) 0.76982(19) 0.15668(17) 0.0231(4) Uani 1 1 d . . .
C15 C 0.47913(19) 0.75410(17) 0.02815(15) 0.0241(4) Uani 1 1 d . . .
C16 C 0.3741(2) 0.65312(17) -0.05941(15) 0.0246(4) Uani 1 1 d . . .
S17 S 0.34730(5) 0.66777(4) -0.19694(4) 0.03052(15) Uani 1 1 d . . .
C18 C 0.4797(2) 0.80703(18) -0.14006(16) 0.0336(4) Uani 1 1 d . . .
H18 H 0.5080 0.8543 -0.1860 0.040 Uiso 1 1 calc R . .
C19 C 0.5384(2) 0.84100(18) -0.02235(16) 0.0297(4) Uani 1 1 d . . .
H19 H 0.6122 0.9156 0.0228 0.036 Uiso 1 1 calc R . .
C141 C 0.58496(19) 0.89754(17) 0.25634(14) 0.0245(4) Uani 1 1 d . . .
C142 C 0.7351(2) 0.94626(19) 0.26809(17) 0.0323(4) Uani 1 1 d . . .
H142 H 0.7866 0.8979 0.2185 0.039 Uiso 1 1 calc R . .
C143 C 0.8110(2) 1.0631(2) 0.34999(18) 0.0419(5) Uani 1 1 d . . .
H143 H 0.9129 1.0936 0.3559 0.050 Uiso 1 1 calc R . .
C144 C 0.7381(2) 1.1352(2) 0.42319(17) 0.0405(5) Uani 1 1 d . . .
H144 H 0.7901 1.2150 0.4797 0.049 Uiso 1 1 calc R . .
C145 C 0.5898(2) 1.09061(18) 0.41348(16) 0.0333(4) Uani 1 1 d . . .
H145 H 0.5389 1.1404 0.4627 0.040 Uiso 1 1 calc R . .
C146 C 0.5144(2) 0.97317(16) 0.33208(14) 0.0263(4) Uani 1 1 d . . .
H146 H 0.4129 0.9432 0.3274 0.032 Uiso 1 1 calc R . .
C21 C 0.1416(2) 0.37791(17) -0.00560(15) 0.0247(4) Uani 1 1 d . . .
C22 C 0.23667(19) 0.46162(16) 0.09865(15) 0.0238(4) Uani 1 1 d . . .
C23 C 0.37859(19) 0.53327(16) 0.30171(14) 0.0249(4) Uani 1 1 d . . .
H23A H 0.4760 0.4960 0.3022 0.030 Uiso 1 1 calc R . .
H23B H 0.3632 0.5390 0.3772 0.030 Uiso 1 1 calc R . .
N23 N 0.24796(16) 0.44579(14) 0.20623(12) 0.0238(3) Uani 1 1 d . . .
B24 B 0.1535(2) 0.34232(19) 0.21478(18) 0.0245(4) Uani 1 1 d . . .
C25 C 0.04099(19) 0.25380(16) 0.09925(15) 0.0245(4) Uani 1 1 d . . .
C26 C 0.04307(19) 0.27268(16) -0.00570(15) 0.0246(4) Uani 1 1 d . . .
S27 S -0.08869(5) 0.16136(4) -0.12563(4) 0.02857(15) Uani 1 1 d . . .
C28 C -0.1521(2) 0.09024(17) -0.03749(16) 0.0297(4) Uani 1 1 d . . .
H28 H -0.2326 0.0192 -0.0662 0.036 Uiso 1 1 calc R . .
C29 C -0.0742(2) 0.14709(17) 0.07750(16) 0.0279(4) Uani 1 1 d . . .
H29 H -0.0939 0.1190 0.1377 0.033 Uiso 1 1 calc R . .
C241 C 0.17025(19) 0.32082(17) 0.33664(15) 0.0256(4) Uani 1 1 d . . .
C242 C 0.20300(19) 0.20161(17) 0.35663(16) 0.0291(4) Uani 1 1 d . . .
H242 H 0.2174 0.1336 0.2960 0.035 Uiso 1 1 calc R . .
C243 C 0.2150(2) 0.1802(2) 0.46198(18) 0.0368(5) Uani 1 1 d . . .
H243 H 0.2391 0.0987 0.4732 0.044 Uiso 1 1 calc R . .
C244 C 0.1921(2) 0.2765(2) 0.55102(17) 0.0401(5) Uani 1 1 d . . .
H244 H 0.1994 0.2612 0.6231 0.048 Uiso 1 1 calc R . .
C245 C 0.1586(2) 0.3951(2) 0.53439(17) 0.0402(5) Uani 1 1 d . . .
H245 H 0.1420 0.4616 0.5950 0.048 Uiso 1 1 calc R . .
C246 C 0.1492(2) 0.41704(18) 0.42902(16) 0.0330(4) Uani 1 1 d . . .
H246 H 0.1278 0.4996 0.4193 0.040 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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 S1 C21 . . . 91.11(8) y
C12 C11 C16 . . . 119.53(16) y
C12 C11 S1 . . . 111.63(13) y
C16 C11 S1 . . . 128.79(14) y
C11 C12 N13 . . . 123.18(15) y
C11 C12 C22 . . . 112.63(15) y
N13 C12 C22 . . . 124.09(15) y
N13 C13 C23 . . . 112.57(13) y
N13 C13 H13A . . . 109.1 ?
C23 C13 H13A . . . 109.1 ?
N13 C13 H13B . . . 109.1 ?
C23 C13 H13B . . . 109.1 ?
H13A C13 H13B . . . 107.8 ?
C12 N13 B14 . . . 121.29(14) y
C12 N13 C13 . . . 111.98(13) y
B14 N13 C13 . . . 126.06(14) y
N13 B14 C15 . . . 115.35(15) y
N13 B14 C141 . . . 122.84(15) y
C15 B14 C141 . . . 121.44(15) y
C16 C15 C19 . . . 110.08(15) y
C16 C15 B14 . . . 119.57(16) y
C19 C15 B14 . . . 129.61(16) y
C15 C16 C11 . . . 120.60(16) y
C15 C16 S17 . . . 112.50(13) y
C11 C16 S17 . . . 126.83(14) y
C18 S17 C16 . . . 91.28(9) y
C19 C18 S17 . . . 112.12(14) y
C19 C18 H18 . . . 123.9 ?
S17 C18 H18 . . . 123.9 ?
C18 C19 C15 . . . 114.00(17) y
C18 C19 H19 . . . 123 ?
C15 C19 H19 . . . 123 ?
C142 C141 C146 . . . 116.59(16) y
C142 C141 B14 . . . 120.91(15) y
C146 C141 B14 . . . 122.35(15) y
C143 C142 C141 . . . 121.91(18) y
C143 C142 H142 . . . 119 ?
C141 C142 H142 . . . 119 ?
C144 C143 C142 . . . 120.06(18) y
C144 C143 H143 . . . 120 ?
C142 C143 H143 . . . 120 ?
C145 C144 C143 . . . 119.58(18) y
C145 C144 H144 . . . 120.2 ?
C143 C144 H144 . . . 120.2 ?
C144 C145 C146 . . . 120.32(18) y
C144 C145 H145 . . . 119.8 ?
C146 C145 H145 . . . 119.8 ?
C145 C146 C141 . . . 121.54(16) y
C145 C146 H146 . . . 119.2 ?
C141 C146 H146 . . . 119.2 ?
C22 C21 C26 . . . 119.86(16) y
C22 C21 S1 . . . 111.30(13) y
C26 C21 S1 . . . 128.84(14) y
C21 C22 N23 . . . 123.39(16) y
C21 C22 C12 . . . 113.26(15) y
N23 C22 C12 . . . 123.35(15) y
N23 C23 C13 . . . 111.98(13) y
N23 C23 H23A . . . 109.2 ?
C13 C23 H23A . . . 109.2 ?
N23 C23 H23B . . . 109.2 ?
C13 C23 H23B . . . 109.2 ?
H23A C23 H23B . . . 107.9 ?
C22 N23 B24 . . . 120.68(15) y
C22 N23 C23 . . . 112.37(14) y
B24 N23 C23 . . . 126.41(14) y
N23 B24 C25 . . . 115.90(16) y
N23 B24 C241 . . . 120.86(16) y
C25 B24 C241 . . . 123.22(15) y
C26 C25 C29 . . . 110.36(15) y
C26 C25 B24 . . . 119.55(15) y
C29 C25 B24 . . . 130.09(16) y
C25 C26 C21 . . . 120.43(15) y
C25 C26 S27 . . . 112.53(12) y
C21 C26 S27 . . . 126.98(14) y
C28 S27 C26 . . . 91.17(8) y
C29 C28 S27 . . . 112.47(14) y
C29 C28 H28 . . . 123.8 ?
S27 C28 H28 . . . 123.8 ?
C28 C29 C25 . . . 113.44(17) y
C28 C29 H29 . . . 123.3 ?
C25 C29 H29 . . . 123.3 ?
C242 C241 C246 . . . 116.40(16) y
C242 C241 B24 . . . 121.08(15) y
C246 C241 B24 . . . 122.50(16) y
C243 C242 C241 . . . 121.87(17) y
C243 C242 H242 . . . 119.1 ?
C241 C242 H242 . . . 119.1 ?
C244 C243 C242 . . . 120.40(18) y
C244 C243 H243 . . . 119.8 ?
C242 C243 H243 . . . 119.8 ?
C243 C244 C245 . . . 119.44(18) y
C243 C244 H244 . . . 120.3 ?
C245 C244 H244 . . . 120.3 ?
C244 C245 C246 . . . 120.02(18) y
C244 C245 H245 . . . 120 ?
C246 C245 H245 . . . 120 ?
C245 C246 C241 . . . 121.85(18) y
C245 C246 H246 . . . 119.1 ?
C241 C246 H246 . . . 119.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C11 . . 1.7431(17) y
S1 C21 . . 1.7469(18) y
C11 C12 . . 1.383(2) y
C11 C16 . . 1.419(2) y
C12 N13 . . 1.388(2) y
C12 C22 . . 1.414(2) y
C13 N13 . . 1.4811(19) y
C13 C23 . . 1.521(2) y
C13 H13a . . 0.99 ?
C13 H13b . . 0.99 ?
N13 B14 . . 1.424(2) y
B14 C15 . . 1.540(2) y
B14 C141 . . 1.577(2) y
C15 C16 . . 1.397(2) y
C15 C19 . . 1.438(2) y
C16 S17 . . 1.7281(17) y
S17 C18 . . 1.726(2) y
C18 C19 . . 1.354(3) y
C18 H18 . . 0.95 ?
C19 H19 . . 0.95 ?
C141 C142 . . 1.400(2) y
C141 C146 . . 1.408(2) y
C142 C143 . . 1.387(3) y
C142 H142 . . 0.95 ?
C143 C144 . . 1.386(3) y
C143 H143 . . 0.95 ?
C144 C145 . . 1.379(3) y
C144 H144 . . 0.95 ?
C145 C146 . . 1.389(2) y
C145 H145 . . 0.95 ?
C146 H146 . . 0.95 ?
C21 C22 . . 1.379(2) y
C21 C26 . . 1.420(2) y
C22 N23 . . 1.386(2) y
C23 N23 . . 1.480(2) y
C23 H23a . . 0.99 ?
C23 H23b . . 0.99 ?
N23 B24 . . 1.430(2) y
B24 C25 . . 1.534(2) y
B24 C241 . . 1.578(2) y
C25 C26 . . 1.398(2) y
C25 C29 . . 1.437(2) y
C26 S27 . . 1.7257(17) y
S27 C28 . . 1.7247(19) y
C28 C29 . . 1.358(3) y
C28 H28 . . 0.95 ?
C29 H29 . . 0.95 ?
C241 C242 . . 1.401(2) y
C241 C246 . . 1.402(2) y
C242 C243 . . 1.382(2) y
C242 H242 . . 0.95 ?
C243 C244 . . 1.381(3) y
C243 H243 . . 0.95 ?
C244 C245 . . 1.381(3) y
C244 H244 . . 0.95 ?
C245 C246 . . 1.390(3) y
C245 H245 . . 0.95 ?
C246 H246 . . 0.95 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C21 S1 C11 C12 . . . . -0.91(13) y
C21 S1 C11 C16 . . . . -178.37(17) y
C16 C11 C12 N13 . . . . 3.6(3) y
S1 C11 C12 N13 . . . . -174.09(12) y
C16 C11 C12 C22 . . . . -179.99(15) y
S1 C11 C12 C22 . . . . 2.28(18) y
C11 C12 N13 B14 . . . . -4.1(2) y
C22 C12 N13 B14 . . . . 179.97(16) y
C11 C12 N13 C13 . . . . 167.07(15) y
C22 C12 N13 C13 . . . . -8.9(2) y
C23 C13 N13 C12 . . . . 39.76(18) y
C23 C13 N13 B14 . . . . -149.60(16) y
C12 N13 B14 C15 . . . . -1.0(2) y
C13 N13 B14 C15 . . . . -170.87(14) y
C12 N13 B14 C141 . . . . 172.04(14) y
C13 N13 B14 C141 . . . . 2.2(3) y
N13 B14 C15 C16 . . . . 6.6(2) y
C141 B14 C15 C16 . . . . -166.59(15) y
N13 B14 C15 C19 . . . . 175.74(17) y
C141 B14 C15 C19 . . . . 2.6(3) y
C19 C15 C16 C11 . . . . -178.41(16) y
B14 C15 C16 C11 . . . . -7.3(2) y
C19 C15 C16 S17 . . . . -1.32(18) y
B14 C15 C16 S17 . . . . 169.80(12) y
C12 C11 C16 C15 . . . . 2.3(2) y
S1 C11 C16 C15 . . . . 179.57(13) y
C12 C11 C16 S17 . . . . -174.35(13) y
S1 C11 C16 S17 . . . . 2.9(2) y
C15 C16 S17 C18 . . . . 1.36(14) y
C11 C16 S17 C18 . . . . 178.23(16) y
C16 S17 C18 C19 . . . . -1.03(15) y
S17 C18 C19 C15 . . . . 0.5(2) y
C16 C15 C19 C18 . . . . 0.5(2) y
B14 C15 C19 C18 . . . . -169.42(17) y
N13 B14 C141 C142 . . . . 134.67(18) y
C15 B14 C141 C142 . . . . -52.7(2) y
N13 B14 C141 C146 . . . . -50.0(2) y
C15 B14 C141 C146 . . . . 122.63(18) y
C146 C141 C142 C143 . . . . 0.0(3) y
B14 C141 C142 C143 . . . . 175.54(18) y
C141 C142 C143 C144 . . . . 0.0(3) y
C142 C143 C144 C145 . . . . -0.4(3) y
C143 C144 C145 C146 . . . . 0.9(3) y
C144 C145 C146 C141 . . . . -1.0(3) y
C142 C141 C146 C145 . . . . 0.5(3) y
B14 C141 C146 C145 . . . . -174.95(16) y
C11 S1 C21 C22 . . . . -0.71(13) y
C11 S1 C21 C26 . . . . 178.32(17) y
C26 C21 C22 N23 . . . . 3.2(3) y
S1 C21 C22 N23 . . . . -177.70(13) y
C26 C21 C22 C12 . . . . -176.99(15) y
S1 C21 C22 C12 . . . . 2.14(19) y
C11 C12 C22 C21 . . . . -2.9(2) y
N13 C12 C22 C21 . . . . 173.45(15) y
C11 C12 C22 N23 . . . . 176.97(15) y
N13 C12 C22 N23 . . . . -6.7(3) y
N13 C13 C23 N23 . . . . -57.86(18) y
C21 C22 N23 B24 . . . . -3.0(3) y
C12 C22 N23 B24 . . . . 177.21(15) y
C21 C22 N23 C23 . . . . 169.10(15) y
C12 C22 N23 C23 . . . . -10.7(2) y
C13 C23 N23 C22 . . . . 41.33(19) y
C13 C23 N23 B24 . . . . -147.16(16) y
C22 N23 B24 C25 . . . . -0.6(2) y
C23 N23 B24 C25 . . . . -171.49(14) y
C22 N23 B24 C241 . . . . 177.76(14) y
C23 N23 B24 C241 . . . . 6.9(3) y
N23 B24 C25 C26 . . . . 4.0(2) y
C241 B24 C25 C26 . . . . -174.36(15) y
N23 B24 C25 C29 . . . . -176.25(16) y
C241 B24 C25 C29 . . . . 5.4(3) y
C29 C25 C26 C21 . . . . 176.26(15) y
B24 C25 C26 C21 . . . . -3.9(2) y
C29 C25 C26 S27 . . . . -1.18(18) y
B24 C25 C26 S27 . . . . 178.63(12) y
C22 C21 C26 C25 . . . . 0.5(3) y
S1 C21 C26 C25 . . . . -178.51(13) y
C22 C21 C26 S27 . . . . 177.49(13) y
S1 C21 C26 S27 . . . . -1.5(2) y
C25 C26 S27 C28 . . . . 1.38(13) y
C21 C26 S27 C28 . . . . -175.85(16) y
C26 S27 C28 C29 . . . . -1.23(14) y
S27 C28 C29 C25 . . . . 0.8(2) y
C26 C25 C29 C28 . . . . 0.3(2) y
B24 C25 C29 C28 . . . . -179.52(16) y
N23 B24 C241 C242 . . . . -123.34(18) y
C25 B24 C241 C242 . . . . 54.9(2) y
N23 B24 C241 C246 . . . . 58.5(2) y
C25 B24 C241 C246 . . . . -123.22(19) y
C246 C241 C242 C243 . . . . -0.4(2) y
B24 C241 C242 C243 . . . . -178.68(16) y
C241 C242 C243 C244 . . . . 1.1(3) y
C242 C243 C244 C245 . . . . -0.6(3) y
C243 C244 C245 C246 . . . . -0.4(3) y
C244 C245 C246 C241 . . . . 1.1(3) y
C242 C241 C246 C245 . . . . -0.6(3) y
B24 C241 C246 C245 . . . . 177.57(17) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653221
