#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:54:25 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180160 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/56/7105634.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_7105634
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_moiety         'C24 H16 B2 N2 S3, C3 H6 O '
_chemical_formula_sum            'C27 H22 B2 N2 O S3'
_chemical_formula_weight         508.27
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.837(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2919(7)
_cell_length_b                   11.7457(4)
_cell_length_c                   9.6074(4)
_cell_measurement_reflns_used    16607
_cell_measurement_temperature    150
_cell_measurement_theta_max      133.4
_cell_measurement_theta_min      7.5
_cell_volume                     2462.05(15)
_computing_cell_refinement       'APEX2(Bruker, 2006)'
_computing_data_collection       'APEX2(Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Micro source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            33448
_diffrn_reflns_theta_full        67.17
_diffrn_reflns_theta_max         67.17
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    2.938
_exptl_absorpt_correction_T_max  0.9200
_exptl_absorpt_correction_T_min  0.4500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0822
_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)+(0.1024P)²+9.8705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2141
_refine_ls_wR_factor_ref         0.2192
_reflns_number_gt                3654
_reflns_number_total             4015
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0cc01963a.txt
_cod_data_source_block           perep7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 (72
times).

'_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 (50
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 (80 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7105634
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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
S11 S 0.0000 0.66747(15) 0.2500 0.0316(5) Uani 1 2 d S . .
C11 C -0.0411(2) 0.5642(4) 0.1400(6) 0.0275(12) Uani 1 1 d . . .
C12 C -0.0246(2) 0.4552(4) 0.1864(6) 0.0235(11) Uani 1 1 d . . .
N13 N -0.05339(19) 0.3623(4) 0.1144(5) 0.0247(10) Uani 1 1 d . . .
H13 H -0.0413 0.2939 0.1455 0.030 Uiso 1 1 calc R . .
B14 B -0.1029(3) 0.3713(5) -0.0108(7) 0.0275(13) Uani 1 1 d . . .
C15 C -0.1201(2) 0.4922(5) -0.0616(7) 0.0338(14) Uani 1 1 d . . .
C16 C -0.0879(2) 0.5827(5) 0.0134(6) 0.0277(12) Uani 1 1 d . . .
S17 S -0.11141(7) 0.71366(12) -0.05886(18) 0.0374(4) Uani 1 1 d . . .
C18 C -0.1655(3) 0.6513(5) -0.1951(7) 0.0379(14) Uani 1 1 d . . .
H18 H -0.1920 0.6924 -0.2679 0.046 Uiso 1 1 calc R . .
C19 C -0.1645(3) 0.5344(5) -0.1823(7) 0.0343(13) Uani 1 1 d . . .
H19 H -0.1905 0.4857 -0.2470 0.041 Uiso 1 1 calc R . .
C141 C -0.1371(3) 0.2595(5) -0.0700(7) 0.0354(14) Uani 1 1 d . . .
C142 C -0.1685(3) 0.2506(5) -0.2159(7) 0.0350(13) Uani 1 1 d . . .
H142 H -0.1667 0.3130 -0.2779 0.042 Uiso 1 1 calc R . .
C143 C -0.2016(3) 0.1541(6) -0.2703(7) 0.0413(15) Uani 1 1 d . . .
H143 H -0.2218 0.1517 -0.3674 0.050 Uiso 1 1 calc R . .
C144 C -0.2051(3) 0.0623(6) -0.1831(8) 0.0457(17) Uani 1 1 d . . .
H144 H -0.2277 -0.0036 -0.2193 0.055 Uiso 1 1 calc R . .
C145 C -0.1748(3) 0.0674(6) -0.0408(8) 0.0434(16) Uani 1 1 d . . .
H145 H -0.1764 0.0041 0.0199 0.052 Uiso 1 1 calc R . .
C146 C -0.1420(3) 0.1657(5) 0.0133(7) 0.0338(13) Uani 1 1 d . . .
H146 H -0.1225 0.1675 0.1110 0.041 Uiso 1 1 calc R . .
S21 S 0.5000 1.17354(16) 0.2500 0.0328(5) Uani 1 2 d S . .
C21 C 0.4587(2) 1.0699(5) 0.3168(6) 0.0280(12) Uani 1 1 d . . .
C22 C 0.4752(2) 0.9611(4) 0.2870(6) 0.0259(12) Uani 1 1 d . . .
N23 N 0.44643(19) 0.8682(4) 0.3275(5) 0.0257(10) Uani 1 1 d . . .
H23 H 0.4596 0.8001 0.3101 0.031 Uiso 1 1 calc R . .
B24 B 0.3966(3) 0.8767(5) 0.3958(7) 0.0255(13) Uani 1 1 d . . .
C25 C 0.3790(2) 0.9970(5) 0.4319(6) 0.0244(11) Uani 1 1 d . . .
C26 C 0.4107(2) 1.0886(5) 0.3893(6) 0.0274(12) Uani 1 1 d . . .
S27 S 0.38567(7) 1.21870(12) 0.43511(18) 0.0390(4) Uani 1 1 d . . .
C28 C 0.3298(3) 1.1539(5) 0.5058(7) 0.0400(15) Uani 1 1 d . . .
H28 H 0.3007 1.1938 0.5472 0.048 Uiso 1 1 calc R . .
C29 C 0.3320(3) 1.0395(5) 0.4955(7) 0.0377(14) Uani 1 1 d . . .
H29 H 0.3038 0.9910 0.5289 0.045 Uiso 1 1 calc R . .
C241 C 0.3645(3) 0.7653(5) 0.4272(6) 0.0319(13) Uani 1 1 d . . .
C242 C 0.3361(3) 0.7562(6) 0.5438(7) 0.0395(15) Uani 1 1 d . . .
H242 H 0.3394 0.8180 0.6086 0.047 Uiso 1 1 calc R . .
C243 C 0.3035(3) 0.6613(6) 0.5685(8) 0.0451(17) Uani 1 1 d . . .
H243 H 0.2856 0.6583 0.6501 0.054 Uiso 1 1 calc R . .
C244 C 0.2966(3) 0.5695(6) 0.4742(8) 0.0497(19) Uani 1 1 d . . .
H244 H 0.2737 0.5044 0.4902 0.060 Uiso 1 1 calc R . .
C245 C 0.3234(3) 0.5746(6) 0.3586(8) 0.0471(18) Uani 1 1 d . . .
H245 H 0.3195 0.5123 0.2944 0.057 Uiso 1 1 calc R . .
C246 C 0.3564(3) 0.6707(5) 0.3345(7) 0.0352(14) Uani 1 1 d . . .
H246 H 0.3741 0.6727 0.2526 0.042 Uiso 1 1 calc R . .
C31 C 0.5000 0.5415(7) 0.2500 0.048(3) Uani 1 2 d S . .
O31 O 0.5000 0.6445(5) 0.2500 0.0520(18) Uani 1 2 d S A .
C32 C 0.447(2) 0.474(4) 0.170(4) 0.076(11) Uani 0.50 1 d P A -1
H32A H 0.4151 0.5256 0.1225 0.113 Uiso 0.50 1 calc PR A -1
H32B H 0.4310 0.4253 0.2369 0.113 Uiso 0.50 1 calc PR A -1
H32C H 0.4611 0.4261 0.0994 0.113 Uiso 0.50 1 calc PR A -1
C33 C 0.464(2) 0.479(4) 0.120(4) 0.076(11) Uani 0.50 1 d P A -2
H33A H 0.4312 0.4349 0.1467 0.113 Uiso 0.50 1 calc PR A -2
H33B H 0.4920 0.4280 0.0826 0.113 Uiso 0.50 1 calc PR A -2
H33C H 0.4469 0.5348 0.0466 0.113 Uiso 0.50 1 calc PR A -2
C41 C 0.0000 0.0338(7) 0.2500 0.044(2) Uani 1 2 d S . .
O41 O 0.0000 0.1392(5) 0.2500 0.0551(19) Uani 1 2 d S B .
C42 C 0.052(2) -0.029(3) 0.228(3) 0.068(7) Uani 0.50 1 d P B -1
H42A H 0.0821 0.0230 0.2009 0.102 Uiso 0.50 1 calc PR B -1
H42B H 0.0391 -0.0848 0.1511 0.102 Uiso 0.50 1 calc PR B -1
H42C H 0.0707 -0.0694 0.3153 0.102 Uiso 0.50 1 calc PR B -1
C43 C 0.038(2) -0.031(3) 0.159(3) 0.068(7) Uani 0.50 1 d P B -2
H43A H 0.0105 -0.0776 0.0884 0.102 Uiso 0.50 1 calc PR B -2
H43B H 0.0677 -0.0800 0.2199 0.102 Uiso 0.50 1 calc PR B -2
H43C H 0.0595 0.0237 0.1096 0.102 Uiso 0.50 1 calc PR B -2
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'
O O 0.0492 0.0322 '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 S11 C11 . . 2 91.6(4) y
C12 C11 C16 . . . 120.6(5) y
C12 C11 S11 . . . 112.2(4) y
C16 C11 S11 . . . 127.2(4) y
N13 C12 C11 . . . 120.5(5) y
N13 C12 C12 . . 2 127.6(3) y
C11 C12 C12 . . 2 111.9(3) y
C12 N13 B14 . . . 123.4(4) y
C12 N13 H13 . . . 118.3 ?
B14 N13 H13 . . . 118.3 ?
N13 B14 C15 . . . 115.4(5) y
N13 B14 C141 . . . 117.9(5) y
C15 B14 C141 . . . 126.4(5) y
C16 C15 C19 . . . 110.3(5) y
C16 C15 B14 . . . 118.3(5) y
C19 C15 B14 . . . 131.3(5) y
C15 C16 C11 . . . 121.6(5) y
C15 C16 S17 . . . 112.9(4) y
C11 C16 S17 . . . 125.5(4) y
C16 S17 C18 . . . 92.0(3) y
C19 C18 S17 . . . 110.7(4) y
C19 C18 H18 . . . 124.6 ?
S17 C18 H18 . . . 124.6 ?
C18 C19 C15 . . . 114.1(5) y
C18 C19 H19 . . . 123 ?
C15 C19 H19 . . . 123 ?
C146 C141 C142 . . . 115.3(6) y
C146 C141 B14 . . . 123.3(6) y
C142 C141 B14 . . . 121.3(5) y
C143 C142 C141 . . . 122.6(6) y
C143 C142 H142 . . . 118.7 ?
C141 C142 H142 . . . 118.7 ?
C144 C143 C142 . . . 120.0(6) y
C144 C143 H143 . . . 120 ?
C142 C143 H143 . . . 120 ?
C143 C144 C145 . . . 119.1(6) y
C143 C144 H144 . . . 120.5 ?
C145 C144 H144 . . . 120.5 ?
C144 C145 C146 . . . 120.4(6) y
C144 C145 H145 . . . 119.8 ?
C146 C145 H145 . . . 119.8 ?
C141 C146 C145 . . . 122.6(6) y
C141 C146 H146 . . . 118.7 ?
C145 C146 H146 . . . 118.7 ?
C21 S21 C21 2_655 . . 90.4(4) y
C22 C21 C26 . . . 120.7(5) y
C22 C21 S21 . . . 113.1(5) y
C26 C21 S21 . . . 126.2(4) y
N23 C22 C21 . . . 121.6(5) y
N23 C22 C22 . . 2_655 126.7(3) y
C21 C22 C22 . . 2_655 111.7(3) y
C22 N23 B24 . . . 122.7(5) y
C22 N23 H23 . . . 118.7 ?
B24 N23 H23 . . . 118.7 ?
N23 B24 C25 . . . 115.9(5) y
N23 B24 C241 . . . 118.2(5) y
C25 B24 C241 . . . 125.9(5) y
C26 C25 C29 . . . 108.8(5) y
C26 C25 B24 . . . 118.5(5) y
C29 C25 B24 . . . 132.5(5) y
C25 C26 C21 . . . 120.5(5) y
C25 C26 S27 . . . 113.6(4) y
C21 C26 S27 . . . 125.9(4) y
C26 S27 C28 . . . 90.4(3) y
C29 C28 S27 . . . 111.9(5) y
C29 C28 H28 . . . 124.1 ?
S27 C28 H28 . . . 124.1 ?
C28 C29 C25 . . . 115.2(6) y
C28 C29 H29 . . . 122.4 ?
C25 C29 H29 . . . 122.4 ?
C242 C241 C246 . . . 115.1(6) y
C242 C241 B24 . . . 121.6(6) y
C246 C241 B24 . . . 123.1(5) y
C243 C242 C241 . . . 122.8(7) y
C243 C242 H242 . . . 118.6 ?
C241 C242 H242 . . . 118.6 ?
C242 C243 C244 . . . 120.2(7) y
C242 C243 H243 . . . 119.9 ?
C244 C243 H243 . . . 119.9 ?
C245 C244 C243 . . . 119.1(6) y
C245 C244 H244 . . . 120.5 ?
C243 C244 H244 . . . 120.5 ?
C244 C245 C246 . . . 120.3(7) y
C244 C245 H245 . . . 119.8 ?
C246 C245 H245 . . . 119.8 ?
C245 C246 C241 . . . 122.4(6) y
C245 C246 H246 . . . 118.8 ?
C241 C246 H246 . . . 118.8 ?
O31 C31 C32 . . 2_655 122.10(18) y
O31 C31 C32 . . . 122.10(18) y
C32 C31 C32 2_655 . . 116(4) y
O31 C31 C33 . . . 118.70(16) y
C32 C31 C33 2_655 . . 112.80(11) y
O31 C31 C33 . . 2_655 118.70(16) y
C32 C31 C33 . . 2_655 112.80(11) y
C33 C31 C33 . . 2_655 123(3) y
C31 C32 H32A . . . 109.5 ?
C31 C32 H32B . . . 109.5 ?
C31 C32 H32C . . . 109.5 ?
C31 C33 H33A . . . 109.5 ?
C31 C33 H33B . . . 109.5 ?
H33A C33 H33B . . . 109.5 ?
C31 C33 H33C . . . 109.5 ?
H33A C33 H33C . . . 109.5 ?
H33B C33 H33C . . . 109.5 ?
O41 C41 C42 . . . 121.20(17) y
O41 C41 C42 . . 2 121.20(17) y
C42 C41 C42 . . 2 118(3) y
O41 C41 C43 . . . 119.60(16) y
C42 C41 C43 2 . . 112.8(1) y
O41 C41 C43 . . 2 119.60(16) y
C42 C41 C43 . . 2 112.8(1) y
C43 C41 C43 . . 2 121(3) y
C41 C42 H42A . . . 109.5 ?
C41 C42 H42B . . . 109.5 ?
C41 C42 H42C . . . 109.5 ?
C41 C43 H43A . . . 109.5 ?
C41 C43 H43B . . . 109.5 ?
H43A C43 H43B . . . 109.5 ?
C41 C43 H43C . . . 109.5 ?
H43A C43 H43C . . . 109.5 ?
H43B C43 H43C . . . 109.5 ?
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
S11 C11 . . 1.741(5) y
S11 C11 . 2 1.741(5) y
C11 C12 . . 1.380(7) y
C11 C16 . . 1.447(8) y
C12 N13 . . 1.378(7) y
C12 C12 . 2 1.466(11) y
N13 B14 . . 1.459(8) y
N13 H13 . . 0.88 ?
B14 C15 . . 1.525(8) y
B14 C141 . . 1.565(9) y
C15 C16 . . 1.397(8) y
C15 C19 . . 1.448(8) y
C16 S17 . . 1.724(5) y
S17 C18 . . 1.748(7) y
C18 C19 . . 1.379(9) y
C18 H18 . . 0.95 ?
C19 H19 . . 0.95 ?
C141 C146 . . 1.380(8) y
C141 C142 . . 1.437(9) y
C142 C143 . . 1.394(9) y
C142 H142 . . 0.95 ?
C143 C144 . . 1.377(10) y
C143 H143 . . 0.95 ?
C144 C145 . . 1.396(10) y
C144 H144 . . 0.95 ?
C145 C146 . . 1.407(8) y
C145 H145 . . 0.95 ?
C146 H146 . . 0.95 ?
S21 C21 . 2_655 1.727(6) y
S21 C21 . . 1.727(6) y
C21 C22 . . 1.376(7) y
C21 C26 . . 1.409(8) y
C22 N23 . . 1.362(7) y
C22 C22 . 2_655 1.433(11) y
N23 B24 . . 1.404(8) y
N23 H23 . . 0.88 ?
B24 C25 . . 1.527(8) y
B24 C241 . . 1.551(8) y
C25 C26 . . 1.394(8) y
C25 C29 . . 1.408(8) y
C26 S27 . . 1.714(6) y
S27 C28 . . 1.715(7) y
C28 C29 . . 1.350(9) y
C28 H28 . . 0.95 ?
C29 H29 . . 0.95 ?
C241 C242 . . 1.399(9) y
C241 C246 . . 1.412(8) y
C242 C243 . . 1.377(9) y
C242 H242 . . 0.95 ?
C243 C244 . . 1.397(11) y
C243 H243 . . 0.95 ?
C244 C245 . . 1.365(11) y
C244 H244 . . 0.95 ?
C245 C246 . . 1.392(9) y
C245 H245 . . 0.95 ?
C246 H246 . . 0.95 ?
C31 O31 . . 1.211(10) y
C31 C32 . 2_655 1.49(5) y
C31 C32 . . 1.49(5) y
C31 C33 . . 1.52(5) y
C31 C33 . 2_655 1.52(5) y
C32 H32a . . 0.98 ?
C32 H32b . . 0.98 ?
C32 H32c . . 0.98 ?
C33 H33a . . 0.98 ?
C33 H33b . . 0.98 ?
C33 H33c . . 0.98 ?
C41 O41 . . 1.238(10) y
C41 C42 . . 1.43(4) y
C41 C42 . 2 1.43(4) y
C41 C43 . . 1.54(4) y
C41 C43 . 2 1.54(4) y
C42 H42a . . 0.98 ?
C42 H42b . . 0.98 ?
C42 H42c . . 0.98 ?
C43 H43a . . 0.98 ?
C43 H43b . . 0.98 ?
C43 H43c . . 0.98 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N13 H13 O41 0.88 2.19 3.057(6) 170.3 .
N23 H23 O31 0.88 2.17 3.041(7) 172 .
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
C11 S11 C11 C12 2 . . . 0.7(3) y
C11 S11 C11 C16 2 . . . -179.5(6) y
C16 C11 C12 N13 . . . . -1.4(8) y
S11 C11 C12 N13 . . . . 178.4(4) y
C16 C11 C12 C12 . . . 2 178.4(6) y
S11 C11 C12 C12 . . . 2 -1.8(7) y
C11 C12 N13 B14 . . . . -1.3(8) y
C12 C12 N13 B14 2 . . . 178.9(6) y
C12 N13 B14 C15 . . . . 1.9(8) y
C12 N13 B14 C141 . . . . -172.2(5) y
N13 B14 C15 C16 . . . . 0.2(8) y
C141 B14 C15 C16 . . . . 173.7(6) y
N13 B14 C15 C19 . . . . 177.6(6) y
C141 B14 C15 C19 . . . . -8.90(11) y
C19 C15 C16 C11 . . . . 179.3(5) y
B14 C15 C16 C11 . . . . -2.7(8) y
C19 C15 C16 S17 . . . . 0.8(6) y
B14 C15 C16 S17 . . . . 178.7(4) y
C12 C11 C16 C15 . . . . 3.5(8) y
S11 C11 C16 C15 . . . . -176.3(4) y
C12 C11 C16 S17 . . . . -178.2(4) y
S11 C11 C16 S17 . . . . 2.1(8) y
C15 C16 S17 C18 . . . . -0.5(5) y
C11 C16 S17 C18 . . . . -179.0(5) y
C16 S17 C18 C19 . . . . 0.1(5) y
S17 C18 C19 C15 . . . . 0.3(7) y
C16 C15 C19 C18 . . . . -0.7(8) y
B14 C15 C19 C18 . . . . -178.3(6) y
N13 B14 C141 C146 . . . . 27.2(8) y
C15 B14 C141 C146 . . . . -146.2(6) y
N13 B14 C141 C142 . . . . -156.1(5) y
C15 B14 C141 C142 . . . . 30.5(9) y
C146 C141 C142 C143 . . . . -0.2(9) y
B14 C141 C142 C143 . . . . -177.1(5) y
C141 C142 C143 C144 . . . . 0.0(1) y
C142 C143 C144 C145 . . . . -0.3(1) y
C143 C144 C145 C146 . . . . 1.0(1) y
C142 C141 C146 C145 . . . . 0.8(9) y
B14 C141 C146 C145 . . . . 177.7(5) y
C144 C145 C146 C141 . . . . -1.2(1) y
C21 S21 C21 C22 2_655 . . . -1.0(3) y
C21 S21 C21 C26 2_655 . . . -178.2(6) y
C26 C21 C22 N23 . . . . -0.8(8) y
S21 C21 C22 N23 . . . . -178.1(4) y
C26 C21 C22 C22 . . . 2_655 -180.0(5) y
S21 C21 C22 C22 . . . 2_655 2.7(8) y
C21 C22 N23 B24 . . . . 3.1(8) y
C22 C22 N23 B24 2_655 . . . -177.9(6) y
C22 N23 B24 C25 . . . . -4.1(7) y
C22 N23 B24 C241 . . . . 175.6(5) y
N23 B24 C25 C26 . . . . 3.0(7) y
C241 B24 C25 C26 . . . . -176.6(5) y
N23 B24 C25 C29 . . . . 178.2(5) y
C241 B24 C25 C29 . . . . -1.4(1) y
C29 C25 C26 C21 . . . . -177.3(5) y
B24 C25 C26 C21 . . . . -1.1(7) y
C29 C25 C26 S27 . . . . 3.1(6) y
B24 C25 C26 S27 . . . . 179.4(4) y
C22 C21 C26 C25 . . . . -0.1(8) y
S21 C21 C26 C25 . . . . 176.8(4) y
C22 C21 C26 S27 . . . . 179.4(4) y
S21 C21 C26 S27 . . . . -3.7(8) y
C25 C26 S27 C28 . . . . -2.4(4) y
C21 C26 S27 C28 . . . . 178.0(5) y
C26 S27 C28 C29 . . . . 1.0(5) y
S27 C28 C29 C25 . . . . 0.6(7) y
C26 C25 C29 C28 . . . . -2.4(7) y
B24 C25 C29 C28 . . . . -177.9(6) y
N23 B24 C241 C242 . . . . 150.3(5) y
C25 B24 C241 C242 . . . . -30.1(9) y
N23 B24 C241 C246 . . . . -36.0(8) y
C25 B24 C241 C246 . . . . 143.6(6) y
C246 C241 C242 C243 . . . . 1.1(9) y
B24 C241 C242 C243 . . . . 175.3(6) y
C241 C242 C243 C244 . . . . -1.1(1) y
C242 C243 C244 C245 . . . . 0.9(1) y
C243 C244 C245 C246 . . . . -0.80(11) y
C244 C245 C246 C241 . . . . 0.9(1) y
C242 C241 C246 C245 . . . . -1.0(9) y
B24 C241 C246 C245 . . . . -175.0(6) y
