#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/05/7000554.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_7000554
loop_
_publ_author_name
'Weber, Lothar'
'Werner, Vanessa'
'Fox, Mark A.'
'Marder, Todd B.'
'Schwedler, Stefanie'
'Brockhinke, Andreas'
'Stammler, Hans-Georg'
'Neumann, Beate'
_publ_section_title
;
 Synthetic, structural, photophysical and computational studies of
 π-conjugated bis- and tris-1,3,2-benzodiazaboroles and related
 bis(boryl) dithiophenes
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1339
_journal_paper_doi               10.1039/b815931a
_journal_year                    2009
_chemical_formula_moiety         'C48 H51 B3 N6 S3'
_chemical_formula_sum            'C48 H51 B3 N6 S3'
_chemical_formula_weight         840.56
_chemical_name_systematic        ?
_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                117.317(2)
_cell_angle_beta                 96.944(3)
_cell_angle_gamma                91.638(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5930(4)
_cell_length_b                   15.6949(6)
_cell_length_c                   16.9783(8)
_cell_measurement_reflns_used    48251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.910
_cell_volume                     2244.28(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect, Bruker AXS, 2004'
_computing_data_reduction
'Denzo and Scalepack (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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.063
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30208
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.9406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate,fragment
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0428
_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)+(0.0364P)²+1.3451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                5814
_reflns_number_total             7847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815931a.txt
_cod_data_source_block           compound3a
_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_original_cell_volume        2244.27(17)
_cod_database_code               7000554
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 -0.24548(6) 0.18768(4) 0.16521(4) 0.02800(15) Uani 1 1 d . . .
S2 S 0.39990(6) 0.46846(4) 0.26095(4) 0.02615(14) Uani 1 1 d . . .
S3 S 0.32645(6) 0.29661(4) -0.07938(4) 0.03005(15) Uani 1 1 d . . .
N1 N -0.6612(2) 0.08752(13) 0.14246(13) 0.0270(4) Uani 1 1 d . . .
N2 N -0.4751(2) 0.03184(14) 0.19818(13) 0.0278(4) Uani 1 1 d . . .
N3 N 0.60115(19) 0.66380(13) 0.51653(12) 0.0244(4) Uani 1 1 d . . .
N4 N 0.71419(19) 0.55474(13) 0.40596(12) 0.0259(4) Uani 1 1 d . . .
N5 N 0.5563(2) 0.32730(14) -0.20615(13) 0.0312(5) Uani 1 1 d . . .
N6 N 0.4324(2) 0.20147(14) -0.33239(13) 0.0320(5) Uani 1 1 d . . .
B1 B -0.5114(3) 0.08588(18) 0.15055(18) 0.0276(6) Uani 1 1 d . . .
B2 B 0.5778(3) 0.58191(19) 0.42984(17) 0.0255(6) Uani 1 1 d . . .
B3 B 0.4247(3) 0.2681(2) -0.24092(19) 0.0312(6) Uani 1 1 d . . .
C1 C -0.7143(2) 0.03479(16) 0.18145(15) 0.0277(5) Uani 1 1 d . . .
C2 C -0.8522(3) 0.01439(16) 0.18935(16) 0.0326(6) Uani 1 1 d . . .
H2 H -0.9291 0.0365 0.1653 0.039 Uiso 1 1 calc R . .
C3 C -0.8743(3) -0.03961(17) 0.23373(17) 0.0348(6) Uani 1 1 d . . .
H3 H -0.9676 -0.0538 0.2406 0.042 Uiso 1 1 calc R . .
C4 C -0.7625(3) -0.07283(18) 0.26790(17) 0.0366(6) Uani 1 1 d . . .
H4 H -0.7807 -0.1100 0.2973 0.044 Uiso 1 1 calc R . .
C5 C -0.6238(3) -0.05284(17) 0.25996(16) 0.0339(6) Uani 1 1 d . . .
H5 H -0.5474 -0.0757 0.2836 0.041 Uiso 1 1 calc R . .
C6 C -0.6008(2) 0.00142(16) 0.21646(15) 0.0282(5) Uani 1 1 d . . .
C7 C -0.7552(3) 0.13055(17) 0.09931(16) 0.0322(6) Uani 1 1 d . . .
H7A H -0.7012 0.1838 0.0969 0.039 Uiso 1 1 calc R . .
H7B H -0.8309 0.1581 0.1358 0.039 Uiso 1 1 calc R . .
C8 C -0.8213(3) 0.05787(18) 0.00485(17) 0.0349(6) Uani 1 1 d . . .
H8A H -0.7471 0.0338 -0.0327 0.052 Uiso 1 1 calc R . .
H8B H -0.8870 0.0889 -0.0203 0.052 Uiso 1 1 calc R . .
H8C H -0.8724 0.0040 0.0066 0.052 Uiso 1 1 calc R . .
C9 C -0.3389(2) 0.00415(18) 0.22286(16) 0.0306(5) Uani 1 1 d . . .
H9A H -0.2708 0.0110 0.1863 0.037 Uiso 1 1 calc R . .
H9B H -0.3499 -0.0645 0.2088 0.037 Uiso 1 1 calc R . .
C10 C -0.2798(3) 0.06448(18) 0.32151(16) 0.0338(6) Uani 1 1 d . . .
H10A H -0.2660 0.1323 0.3355 0.051 Uiso 1 1 calc R . .
H10B H -0.1892 0.0427 0.3345 0.051 Uiso 1 1 calc R . .
H10C H -0.3461 0.0573 0.3582 0.051 Uiso 1 1 calc R . .
C11 C -0.4128(2) 0.13227(16) 0.11158(15) 0.0264(5) Uani 1 1 d . . .
C12 C -0.4373(2) 0.13511(16) 0.03158(16) 0.0287(5) Uani 1 1 d . . .
H12 H -0.5236 0.1093 -0.0083 0.034 Uiso 1 1 calc R . .
C13 C -0.3245(2) 0.17919(16) 0.01304(16) 0.0280(5) Uani 1 1 d . . .
H13 H -0.3272 0.1849 -0.0405 0.034 Uiso 1 1 calc R . .
C14 C -0.2112(2) 0.21290(16) 0.07965(15) 0.0258(5) Uani 1 1 d . . .
C15 C 0.7463(2) 0.68362(16) 0.54518(15) 0.0254(5) Uani 1 1 d . . .
C16 C 0.8223(2) 0.75485(16) 0.62441(15) 0.0294(5) Uani 1 1 d . . .
H16 H 0.7757 0.8002 0.6701 0.035 Uiso 1 1 calc R . .
C17 C 0.9683(3) 0.75787(18) 0.63493(17) 0.0332(6) Uani 1 1 d . . .
H17 H 1.0223 0.8063 0.6885 0.040 Uiso 1 1 calc R . .
C18 C 1.0374(3) 0.69134(18) 0.56850(17) 0.0353(6) Uani 1 1 d . . .
H18 H 1.1374 0.6941 0.5781 0.042 Uiso 1 1 calc R . .
C19 C 0.9619(2) 0.62111(17) 0.48851(16) 0.0313(5) Uani 1 1 d . . .
H19 H 1.0092 0.5767 0.4426 0.038 Uiso 1 1 calc R . .
C20 C 0.8159(2) 0.61731(16) 0.47721(15) 0.0260(5) Uani 1 1 d . . .
C21 C 0.5007(2) 0.72282(16) 0.57183(15) 0.0262(5) Uani 1 1 d . . .
H21A H 0.4098 0.7137 0.5332 0.031 Uiso 1 1 calc R . .
H21B H 0.5369 0.7916 0.5991 0.031 Uiso 1 1 calc R . .
C22 C 0.4757(3) 0.69778(17) 0.64576(15) 0.0300(5) Uani 1 1 d . . .
H22A H 0.4371 0.6303 0.6191 0.045 Uiso 1 1 calc R . .
H22B H 0.4087 0.7395 0.6812 0.045 Uiso 1 1 calc R . .
H22C H 0.5652 0.7074 0.6847 0.045 Uiso 1 1 calc R . .
C23 C 0.7542(2) 0.48030(16) 0.32292(15) 0.0288(5) Uani 1 1 d . . .
H23A H 0.6762 0.4282 0.2923 0.035 Uiso 1 1 calc R . .
H23B H 0.8380 0.4521 0.3379 0.035 Uiso 1 1 calc R . .
C24 C 0.7876(3) 0.51887(19) 0.25927(17) 0.0381(6) Uani 1 1 d . . .
H24A H 0.7051 0.5469 0.2441 0.057 Uiso 1 1 calc R . .
H24B H 0.8116 0.4661 0.2044 0.057 Uiso 1 1 calc R . .
H24C H 0.8677 0.5684 0.2882 0.057 Uiso 1 1 calc R . .
C25 C 0.4313(2) 0.52846(16) 0.37681(14) 0.0247(5) Uani 1 1 d . . .
C26 C 0.3140(2) 0.51179(16) 0.40876(15) 0.0267(5) Uani 1 1 d . . .
H26 H 0.3085 0.5384 0.4710 0.032 Uiso 1 1 calc R . .
C27 C 0.2029(2) 0.45203(16) 0.34181(15) 0.0273(5) Uani 1 1 d . . .
H27 H 0.1166 0.4336 0.3545 0.033 Uiso 1 1 calc R . .
C28 C 0.2313(2) 0.42311(15) 0.25668(15) 0.0250(5) Uani 1 1 d . . .
C29 C 0.6410(3) 0.29614(17) -0.27418(16) 0.0317(6) Uani 1 1 d . . .
C30 C 0.7756(3) 0.32963(19) -0.27454(18) 0.0373(6) Uani 1 1 d . . .
H30 H 0.8267 0.3822 -0.2227 0.045 Uiso 1 1 calc R . .
C31 C 0.8340(3) 0.2840(2) -0.35312(18) 0.0400(6) Uani 1 1 d . . .
H31 H 0.9263 0.3061 -0.3549 0.048 Uiso 1 1 calc R . .
C32 C 0.7605(3) 0.2073(2) -0.42848(18) 0.0403(6) Uani 1 1 d . . .
H32 H 0.8037 0.1767 -0.4809 0.048 Uiso 1 1 calc R . .
C33 C 0.6240(3) 0.17406(19) -0.42907(17) 0.0366(6) Uani 1 1 d . . .
H33 H 0.5732 0.1216 -0.4812 0.044 Uiso 1 1 calc R . .
C34 C 0.5650(3) 0.21970(17) -0.35143(16) 0.0322(6) Uani 1 1 d . . .
C35 C 0.6033(3) 0.41031(17) -0.11863(16) 0.0352(6) Uani 1 1 d . . .
H35A H 0.5193 0.4369 -0.0905 0.042 Uiso 1 1 calc R . .
H35B H 0.6525 0.4608 -0.1276 0.042 Uiso 1 1 calc R . .
C36 C 0.7010(3) 0.3879(2) -0.05483(19) 0.0442(7) Uani 1 1 d . . .
H36A H 0.6501 0.3432 -0.0403 0.066 Uiso 1 1 calc R . .
H36B H 0.7338 0.4476 0.0003 0.066 Uiso 1 1 calc R . .
H36C H 0.7822 0.3584 -0.0833 0.066 Uiso 1 1 calc R . .
C37 C 0.3300(3) 0.12369(18) -0.39947(17) 0.0376(6) Uani 1 1 d . . .
H37A H 0.2616 0.1067 -0.3685 0.045 Uiso 1 1 calc R . .
H37B H 0.3800 0.0661 -0.4318 0.045 Uiso 1 1 calc R . .
C38 C 0.2508(3) 0.1490(2) -0.46646(19) 0.0482(7) Uani 1 1 d . . .
H38A H 0.1981 0.2045 -0.4353 0.072 Uiso 1 1 calc R . .
H38B H 0.1850 0.0939 -0.5098 0.072 Uiso 1 1 calc R . .
H38C H 0.3176 0.1652 -0.4980 0.072 Uiso 1 1 calc R . .
C39 C 0.2993(3) 0.27153(17) -0.19084(15) 0.0296(5) Uani 1 1 d . . .
C40 C 0.1568(3) 0.25444(18) -0.22117(16) 0.0344(6) Uani 1 1 d . . .
H40 H 0.1186 0.2390 -0.2809 0.041 Uiso 1 1 calc R . .
C41 C 0.0716(3) 0.26152(17) -0.15672(16) 0.0317(6) Uani 1 1 d . . .
H41 H -0.0285 0.2516 -0.1688 0.038 Uiso 1 1 calc R . .
C42 C 0.1476(2) 0.28414(16) -0.07491(15) 0.0281(5) Uani 1 1 d . . .
C43 C -0.0755(2) 0.26243(15) 0.08420(15) 0.0249(5) Uani 1 1 d . . .
C44 C 0.0109(2) 0.31821(16) 0.16623(15) 0.0257(5) Uani 1 1 d . . .
H44 H -0.0194 0.3253 0.2200 0.031 Uiso 1 1 calc R . .
C45 C 0.1409(2) 0.36372(15) 0.17053(15) 0.0236(5) Uani 1 1 d . . .
C46 C 0.1828(2) 0.35215(16) 0.09059(15) 0.0251(5) Uani 1 1 d . . .
H46 H 0.2709 0.3829 0.0926 0.030 Uiso 1 1 calc R . .
C47 C 0.0988(2) 0.29665(16) 0.00782(15) 0.0260(5) Uani 1 1 d . . .
C48 C -0.0308(2) 0.25199(16) 0.00535(15) 0.0262(5) Uani 1 1 d . . .
H48 H -0.0890 0.2141 -0.0506 0.031 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
C11 S1 C14 93.49(11) . . ?
C25 S2 C28 93.63(11) . . ?
C39 S3 C42 93.56(11) . . ?
C1 N1 B1 108.5(2) . . ?
C1 N1 C7 121.15(19) . . ?
B1 N1 C7 130.3(2) . . ?
C6 N2 B1 107.68(19) . . ?
C6 N2 C9 121.38(19) . . ?
B1 N2 C9 130.9(2) . . ?
C15 N3 B2 108.06(18) . . ?
C15 N3 C21 121.54(18) . . ?
B2 N3 C21 130.40(19) . . ?
C20 N4 B2 107.99(18) . . ?
C20 N4 C23 121.29(19) . . ?
B2 N4 C23 130.7(2) . . ?
C29 N5 B3 108.2(2) . . ?
C29 N5 C35 121.5(2) . . ?
B3 N5 C35 130.2(2) . . ?
C34 N6 B3 108.1(2) . . ?
C34 N6 C37 121.6(2) . . ?
B3 N6 C37 130.3(2) . . ?
N1 B1 N2 106.5(2) . . ?
N1 B1 C11 124.8(2) . . ?
N2 B1 C11 128.7(2) . . ?
N3 B2 N4 106.8(2) . . ?
N3 B2 C25 125.5(2) . . ?
N4 B2 C25 127.5(2) . . ?
N6 B3 N5 106.5(2) . . ?
N6 B3 C39 125.7(2) . . ?
N5 B3 C39 127.9(2) . . ?
C2 C1 N1 130.4(2) . . ?
C2 C1 C6 121.0(2) . . ?
N1 C1 C6 108.6(2) . . ?
C1 C2 C3 117.9(2) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 117.9(2) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C5 C6 N2 130.6(2) . . ?
C5 C6 C1 120.8(2) . . ?
N2 C6 C1 108.6(2) . . ?
N1 C7 C8 112.28(19) . . ?
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 112.82(19) . . ?
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 128.1(2) . . ?
C12 C11 S1 108.62(17) . . ?
B1 C11 S1 123.25(18) . . ?
C11 C12 C13 114.9(2) . . ?
C11 C12 H12 122.6 . . ?
C13 C12 H12 122.6 . . ?
C14 C13 C12 113.2(2) . . ?
C14 C13 H13 123.4 . . ?
C12 C13 H13 123.4 . . ?
C13 C14 C43 128.8(2) . . ?
C13 C14 S1 109.74(17) . . ?
C43 C14 S1 121.42(17) . . ?
C16 C15 N3 130.4(2) . . ?
C16 C15 C20 120.8(2) . . ?
N3 C15 C20 108.78(19) . . ?
C17 C16 C15 118.0(2) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C16 C17 C18 121.3(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 118.3(2) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 N4 131.0(2) . . ?
C19 C20 C15 120.7(2) . . ?
N4 C20 C15 108.37(19) . . ?
N3 C21 C22 112.50(19) . . ?
N3 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 C24 112.74(19) . . ?
N4 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
N4 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 B2 128.9(2) . . ?
C26 C25 S2 108.77(17) . . ?
B2 C25 S2 122.01(16) . . ?
C25 C26 C27 114.5(2) . . ?
C25 C26 H26 122.7 . . ?
C27 C26 H26 122.7 . . ?
C28 C27 C26 113.4(2) . . ?
C28 C27 H27 123.3 . . ?
C26 C27 H27 123.3 . . ?
C27 C28 C45 129.3(2) . . ?
C27 C28 S2 109.67(17) . . ?
C45 C28 S2 121.05(17) . . ?
C30 C29 N5 130.7(2) . . ?
C30 C29 C34 120.8(2) . . ?
N5 C29 C34 108.5(2) . . ?
C29 C30 C31 118.0(3) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 H30 121.0 . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 121.2(2) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 117.9(2) . . ?
C34 C33 H33 121.1 . . ?
C32 C33 H33 121.1 . . ?
C33 C34 C29 121.0(2) . . ?
C33 C34 N6 130.3(2) . . ?
C29 C34 N6 108.7(2) . . ?
N5 C35 C36 114.2(2) . . ?
N5 C35 H35A 108.7 . . ?
C36 C35 H35A 108.7 . . ?
N5 C35 H35B 108.7 . . ?
C36 C35 H35B 108.7 . . ?
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 . . ?
N6 C37 C38 113.4(2) . . ?
N6 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
N6 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 B3 130.2(2) . . ?
C40 C39 S3 108.75(17) . . ?
B3 C39 S3 121.04(19) . . ?
C39 C40 C41 114.8(2) . . ?
C39 C40 H40 122.6 . . ?
C41 C40 H40 122.6 . . ?
C42 C41 C40 113.2(2) . . ?
C42 C41 H41 123.4 . . ?
C40 C41 H41 123.4 . . ?
C41 C42 C47 129.7(2) . . ?
C41 C42 S3 109.65(17) . . ?
C47 C42 S3 120.60(17) . . ?
C48 C43 C44 119.3(2) . . ?
C48 C43 C14 119.6(2) . . ?
C44 C43 C14 121.1(2) . . ?
C45 C44 C43 121.2(2) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 C44 118.3(2) . . ?
C46 C45 C28 120.5(2) . . ?
C44 C45 C28 121.3(2) . . ?
C47 C46 C45 121.7(2) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C46 C47 C48 118.9(2) . . ?
C46 C47 C42 120.3(2) . . ?
C48 C47 C42 120.8(2) . . ?
C43 C48 C47 120.7(2) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
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 C11 1.732(2) . ?
S1 C14 1.735(2) . ?
S2 C25 1.728(2) . ?
S2 C28 1.728(2) . ?
S3 C39 1.731(2) . ?
S3 C42 1.736(2) . ?
N1 C1 1.394(3) . ?
N1 B1 1.429(3) . ?
N1 C7 1.461(3) . ?
N2 C6 1.405(3) . ?
N2 B1 1.440(3) . ?
N2 C9 1.462(3) . ?
N3 C15 1.395(3) . ?
N3 B2 1.427(3) . ?
N3 C21 1.462(3) . ?
N4 C20 1.396(3) . ?
N4 B2 1.435(3) . ?
N4 C23 1.465(3) . ?
N5 C29 1.401(3) . ?
N5 B3 1.434(4) . ?
N5 C35 1.462(3) . ?
N6 C34 1.403(3) . ?
N6 B3 1.433(3) . ?
N6 C37 1.462(3) . ?
B1 C11 1.555(4) . ?
B2 C25 1.556(3) . ?
B3 C39 1.544(4) . ?
C1 C2 1.389(3) . ?
C1 C6 1.405(3) . ?
C2 C3 1.395(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.520(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.519(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.371(3) . ?
C12 C13 1.410(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.364(3) . ?
C13 H13 0.9500 . ?
C14 C43 1.472(3) . ?
C15 C16 1.388(3) . ?
C15 C20 1.409(3) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C21 C22 1.519(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.520(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.374(3) . ?
C26 C27 1.407(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.367(3) . ?
C27 H27 0.9500 . ?
C28 C45 1.468(3) . ?
C29 C30 1.382(4) . ?
C29 C34 1.402(3) . ?
C30 C31 1.391(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(3) . ?
C33 H33 0.9500 . ?
C35 C36 1.516(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.500(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.374(3) . ?
C40 C41 1.410(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.369(3) . ?
C41 H41 0.9500 . ?
C42 C47 1.463(3) . ?
C43 C48 1.395(3) . ?
C43 C44 1.398(3) . ?
C44 C45 1.396(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(3) . ?
C46 C47 1.395(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(3) . ?
C48 H48 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652578
