#------------------------------------------------------------------------------
#$Date: 2019-11-11 15:09:04 +0200 (Mon, 11 Nov 2019) $
#$Revision: 226316 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/47/4034797.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_4034797
loop_
_publ_author_name
'Li, Guangfeng'
'Chen, Yijing'
'Qiao, Yanjun'
'Lu, Yifan'
'Zhou, Gang'
_publ_section_title
;
 Charge Transfer Switching in Donor-Acceptor Systems Based on BN-Fused
 Naphthalimides.
;
_journal_issue                   10
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5577
_journal_page_last               5587
_journal_paper_doi               10.1021/acs.joc.8b00597
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C96 H80.99 B2 N6 O4 S2'
_chemical_formula_sum            'C96 H80.99 B2 N6 O4 S2'
_chemical_formula_weight         1468.40
_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   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                109.218(2)
_cell_angle_beta                 95.529(2)
_cell_angle_gamma                96.646(2)
_cell_formula_units_Z            1
_cell_length_a                   4.8209(2)
_cell_length_b                   19.1877(7)
_cell_length_c                   23.9230(8)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.47
_cell_measurement_theta_min      2.47
_cell_volume                     2054.13(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34869
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.632
_diffrn_reflns_theta_max         66.632
_diffrn_reflns_theta_min         5.339
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       block
_exptl_crystal_F_000             1763
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7226
_refine_ls_number_restraints     349
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5415
_reflns_number_total             7226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo8b00597_si_002.cif
_cod_data_source_block           A
_cod_database_code               4034797
_shelx_shelxl_version_number     2016/6
_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.
;
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 0.48871(11) 0.64561(4) 0.72291(3) 0.05883(19) Uani 1 1 d . U . . .
O1 O -0.5424(4) 0.29122(12) 0.72950(9) 0.0731(5) Uani 1 1 d . U . . .
N1 N 1.1092(4) 0.85983(12) 0.58273(8) 0.0557(5) Uani 1 1 d . U . . .
C1 C 1.4523(5) 0.95552(16) 0.57058(11) 0.0626(6) Uani 1 1 d . U . . .
H1 H 1.511053 0.918277 0.538695 0.075 Uiso 1 1 calc R U . . .
B1 B 0.8920(5) 0.65554(15) 0.88260(11) 0.0469(5) Uani 1 1 d . U . . .
O2 O 0.1548(4) 0.35735(9) 0.88655(7) 0.0558(4) Uani 1 1 d . U . . .
N2 N 0.7425(4) 0.59082(10) 0.88804(8) 0.0448(4) Uani 1 1 d . U . . .
C2 C 1.5750(6) 1.02905(17) 0.58610(12) 0.0692(7) Uani 1 1 d . U . . .
H2 H 1.714766 1.042101 0.564332 0.083 Uiso 1 1 calc R U . . .
N3 N -0.1951(4) 0.32487(11) 0.80826(8) 0.0512(4) Uani 1 1 d . U . . .
C3 C 1.4972(6) 1.08362(17) 0.63271(12) 0.0674(7) Uani 1 1 d . U . . .
H3 H 1.581433 1.134304 0.643120 0.081 Uiso 1 1 calc R U . . .
C4 C 1.2956(6) 1.06409(17) 0.66424(12) 0.0683(7) Uani 1 1 d . U . . .
H4 H 1.244041 1.101381 0.697184 0.082 Uiso 1 1 calc R U . . .
C5 C 1.1673(6) 0.99042(15) 0.64827(11) 0.0608(6) Uani 1 1 d . U . . .
H5 H 1.026020 0.977793 0.669904 0.073 Uiso 1 1 calc R U . . .
C6 C 1.2433(5) 0.93509(14) 0.60103(10) 0.0508(5) Uani 1 1 d . U . . .
C7 C 1.0685(5) 0.81496(14) 0.52083(10) 0.0524(5) Uani 1 1 d . U . . .
C8 C 1.1320(5) 0.74273(15) 0.50338(12) 0.0628(6) Uani 1 1 d . U . . .
H8 H 1.197654 0.722727 0.532720 0.075 Uiso 1 1 calc R U . . .
C9 C 1.0997(7) 0.69982(18) 0.44318(13) 0.0752(7) Uani 1 1 d . U . . .
H9 H 1.144331 0.650566 0.431455 0.090 Uiso 1 1 calc R U . . .
C10 C 1.0029(6) 0.72817(17) 0.40006(12) 0.0691(7) Uani 1 1 d . U . . .
H10 H 0.983902 0.698965 0.358821 0.083 Uiso 1 1 calc R U . . .
C11 C 0.9347(5) 0.79870(16) 0.41743(11) 0.0612(6) Uani 1 1 d . U . . .
H11 H 0.864370 0.817961 0.387978 0.073 Uiso 1 1 calc R U . . .
C12 C 0.9669(5) 0.84240(15) 0.47734(10) 0.0559(6) Uani 1 1 d . U . . .
H12 H 0.919285 0.891346 0.488675 0.067 Uiso 1 1 calc R U . . .
C13 C 1.0242(5) 0.82755(15) 0.62485(10) 0.0553(6) Uani 1 1 d . U . . .
C14 C 1.1801(6) 0.84492(17) 0.68066(11) 0.0653(7) Uani 1 1 d . U . . .
H14 H 1.344507 0.881697 0.692433 0.078 Uiso 1 1 calc R U . . .
C15 C 1.0979(6) 0.80897(17) 0.71972(12) 0.0675(7) Uani 1 1 d . U . . .
H15 H 1.207456 0.822045 0.757923 0.081 Uiso 1 1 calc R U . . .
C16 C 0.8611(5) 0.75471(16) 0.70440(11) 0.0583(6) Uani 1 1 d . U . . .
C17 C 0.7031(6) 0.7403(2) 0.64922(13) 0.0766(8) Uani 1 1 d . U . . .
H17 H 0.534508 0.705024 0.637928 0.092 Uiso 1 1 calc R U . . .
C18 C 0.7821(6) 0.7756(2) 0.60999(13) 0.0774(9) Uani 1 1 d . U . . .
H18 H 0.668452 0.763959 0.572419 0.093 Uiso 1 1 calc R U . . .
C19 C 0.7824(5) 0.71425(15) 0.74456(11) 0.0567(6) Uani 1 1 d . U . . .
H19 H 0.783(5) 0.5765(12) 0.9189(10) 0.041(6) Uiso 1 1 d . . . . .
C20 C 0.9175(5) 0.71963(15) 0.79921(11) 0.0549(6) Uani 1 1 d . U . . .
H20 H 1.082630 0.754693 0.818756 0.066 Uiso 1 1 calc R U . . .
C21 C 0.7898(4) 0.66824(14) 0.82437(10) 0.0504(5) Uani 1 1 d . U . . .
C22 C 0.5498(4) 0.62206(14) 0.78703(10) 0.0496(5) Uani 1 1 d . U . . .
C23 C 1.2042(6) 0.78176(14) 0.94569(11) 0.0596(6) Uani 1 1 d . U . . .
H23 H 1.102765 0.804460 0.922186 0.071 Uiso 1 1 calc R U . . .
C24 C 1.4140(6) 0.82598(15) 0.99093(11) 0.0654(6) Uani 1 1 d . U . . .
H24 H 1.454485 0.878111 0.998229 0.078 Uiso 1 1 calc R U . . .
C25 C 1.5655(6) 0.79425(15) 1.02568(11) 0.0621(6) Uani 1 1 d . U . . .
H25 H 1.713241 0.824197 1.056338 0.075 Uiso 1 1 calc R U . . .
C26 C 1.5001(5) 0.71858(14) 1.01541(11) 0.0562(6) Uani 1 1 d . U . . .
H26 H 1.601630 0.696537 1.039431 0.067 Uiso 1 1 calc R U . . .
C27 C 1.2885(5) 0.67517(13) 0.97054(9) 0.0485(5) Uani 1 1 d . U . . .
H27 H 1.244626 0.623459 0.964637 0.058 Uiso 1 1 calc R U . . .
C28 C 1.1347(4) 0.70481(12) 0.93304(9) 0.0464(5) Uani 1 1 d . U . . .
C29 C 0.3963(4) 0.56023(13) 0.79843(9) 0.0465(5) Uani 1 1 d . U . . .
C30 C 0.5112(4) 0.54512(12) 0.84915(9) 0.0438(5) Uani 1 1 d . U . . .
C31 C 0.3925(4) 0.48219(12) 0.86174(9) 0.0451(5) Uani 1 1 d . U . . .
H31 H 0.477611 0.472562 0.895394 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1606(4) 0.43481(12) 0.82736(9) 0.0451(5) Uani 1 1 d . U . . .
C33 C 0.0308(4) 0.44853(13) 0.77685(9) 0.0470(5) Uani 1 1 d . U . . .
C34 C -0.2129(4) 0.39918(14) 0.74194(10) 0.0518(5) Uani 1 1 d . U . . .
C35 C -0.3451(5) 0.41088(16) 0.69256(11) 0.0600(6) Uani 1 1 d . U . . .
H35 H -0.507347 0.377605 0.668794 0.072 Uiso 1 1 calc R U . . .
C36 C -0.2364(5) 0.47201(16) 0.67846(11) 0.0614(6) Uani 1 1 d . U . . .
H36 H -0.326631 0.480419 0.644685 0.074 Uiso 1 1 calc R U . . .
C37 C -0.0017(5) 0.52081(15) 0.71193(10) 0.0560(6) Uani 1 1 d . U . . .
H37 H 0.063148 0.562675 0.701193 0.067 Uiso 1 1 calc R U . . .
C38 C 0.1462(4) 0.51063(13) 0.76190(9) 0.0474(5) Uani 1 1 d . U . . .
C39 C 0.0455(5) 0.37083(12) 0.84342(9) 0.0474(5) Uani 1 1 d . U . . .
C40 C -0.3318(5) 0.33481(15) 0.75804(10) 0.0552(6) Uani 1 1 d . U . . .
C41 C -0.3128(5) 0.26170(13) 0.82565(11) 0.0542(5) Uani 1 1 d . U . . .
H41A H -0.518001 0.248966 0.811244 0.065 Uiso 1 1 calc R U . . .
H41B H -0.286878 0.277326 0.869835 0.065 Uiso 1 1 calc R U . . .
C42 C -0.1773(5) 0.19323(14) 0.80094(11) 0.0571(6) Uani 1 1 d . U . . .
H42A H 0.028365 0.205827 0.814888 0.069 Uiso 1 1 calc R U . . .
H42B H -0.205941 0.176794 0.756710 0.069 Uiso 1 1 calc R U . . .
C43 C -0.2994(5) 0.12990(14) 0.82032(12) 0.0608(6) Uani 1 1 d . U . . .
H43A H -0.257043 0.145453 0.864398 0.073 Uiso 1 1 calc R U . . .
H43B H -0.507186 0.120873 0.809553 0.073 Uiso 1 1 calc R U . . .
C44 C -0.1885(6) 0.05746(15) 0.79272(13) 0.0643(6) Uani 1 1 d . U . . .
H44A H -0.227527 0.042712 0.748647 0.077 Uiso 1 1 calc R U . . .
H44B H 0.018950 0.066581 0.804052 0.077 Uiso 1 1 calc R U . . .
C45 C -0.3093(8) -0.00650(16) 0.81026(15) 0.0869(10) Uani 1 1 d . U . . .
H45A H -0.490771 -0.029461 0.783812 0.104 Uiso 1 1 calc R U . A 1
H45B H -0.181012 -0.044178 0.800529 0.104 Uiso 1 1 calc R U . A 1
C46 C -0.3599(14) 0.0045(3) 0.8686(3) 0.0692(16) Uani 0.498(5) 1 d D U P B 1
H46A H -0.470881 0.045965 0.881033 0.083 Uiso 0.498(5) 1 calc R U P B 1
H46B H -0.177086 0.019918 0.895315 0.083 Uiso 0.498(5) 1 calc R U P B 1
C47 C -0.5147(13) -0.0631(3) 0.8764(3) 0.0708(16) Uani 0.498(5) 1 d D U P B 1
H47A H -0.698856 -0.078232 0.850105 0.085 Uiso 0.498(5) 1 calc R U P B 1
H47B H -0.552227 -0.050190 0.918273 0.085 Uiso 0.498(5) 1 calc R U P B 1
C48 C -0.3535(13) -0.1274(3) 0.8620(3) 0.0731(17) Uani 0.498(5) 1 d . U P B 1
H48A H -0.465441 -0.170678 0.866560 0.110 Uiso 0.498(5) 1 calc R U P B 1
H48B H -0.175122 -0.113575 0.889222 0.110 Uiso 0.498(5) 1 calc R U P B 1
H48C H -0.314317 -0.140140 0.820625 0.110 Uiso 0.498(5) 1 calc R U P B 1
C49 C -0.1171(17) 0.0078(3) 0.8786(3) 0.0790(18) Uani 0.502(5) 1 d . U P B 2
H49A H 0.085159 0.015256 0.874246 0.095 Uiso 0.502(5) 1 calc R U P B 2
H49B H -0.155349 0.055321 0.906966 0.095 Uiso 0.502(5) 1 calc R U P B 2
C51 C 0.0049(18) -0.0251(5) 0.9712(3) 0.098(2) Uani 0.502(5) 1 d . U P B 2
C50 C -0.1614(18) -0.0509(4) 0.9076(4) 0.096(2) Uani 0.502(5) 1 d . U P B 2
H50A H -0.100549 -0.097315 0.882650 0.116 Uiso 0.502(5) 1 calc R U P B 2
H50B H -0.364928 -0.062373 0.909669 0.116 Uiso 0.502(5) 1 calc R U P 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'
N N 0.0311 0.0180 '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'
Cl Cl 0.3639 0.7018 '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'
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
_geom_angle_site_symmetry_1
C19 S1 C22 93.16(11) .
C13 N1 C6 121.2(2) .
C13 N1 C7 119.4(2) .
C6 N1 C7 119.38(17) .
C2 C1 C6 120.8(3) .
C2 C1 H1 119.6 .
C6 C1 H1 119.6 .
N2 B1 C21 113.0(2) .
N2 B1 C28 119.65(19) .
C21 B1 C28 127.3(2) .
C30 N2 B1 125.85(19) .
C30 N2 H19 111.8(15) .
B1 N2 H19 122.2(15) .
C3 C2 C1 120.6(2) .
C3 C2 H2 119.7 .
C1 C2 H2 119.7 .
C39 N3 C40 124.1(2) .
C39 N3 C41 117.43(19) .
C40 N3 C41 118.49(19) .
C2 C3 C4 119.3(3) .
C2 C3 H3 120.4 .
C4 C3 H3 120.4 .
C3 C4 C5 120.5(3) .
C3 C4 H4 119.7 .
C5 C4 H4 119.7 .
C6 C5 C4 120.5(2) .
C6 C5 H5 119.7 .
C4 C5 H5 119.7 .
C5 C6 C1 118.2(2) .
C5 C6 N1 121.6(2) .
C1 C6 N1 120.2(2) .
C12 C7 C8 119.0(2) .
C12 C7 N1 121.0(2) .
C8 C7 N1 120.0(2) .
C9 C8 C7 120.0(2) .
C9 C8 H8 120.0 .
C7 C8 H8 120.0 .
C10 C9 C8 120.5(3) .
C10 C9 H9 119.7 .
C8 C9 H9 119.7 .
C11 C10 C9 119.3(3) .
C11 C10 H10 120.4 .
C9 C10 H10 120.4 .
C10 C11 C12 120.9(2) .
C10 C11 H11 119.5 .
C12 C11 H11 119.5 .
C11 C12 C7 120.2(2) .
C11 C12 H12 119.9 .
C7 C12 H12 119.9 .
C18 C13 C14 118.2(2) .
C18 C13 N1 119.6(2) .
C14 C13 N1 122.2(2) .
C13 C14 C15 120.6(3) .
C13 C14 H14 119.7 .
C15 C14 H14 119.7 .
C16 C15 C14 121.8(2) .
C16 C15 H15 119.1 .
C14 C15 H15 119.1 .
C15 C16 C17 116.5(2) .
C15 C16 C19 121.7(2) .
C17 C16 C19 121.8(2) .
C18 C17 C16 122.3(3) .
C18 C17 H17 118.9 .
C16 C17 H17 118.9 .
C13 C18 C17 120.6(2) .
C13 C18 H18 119.7 .
C17 C18 H18 119.7 .
C20 C19 C16 129.5(2) .
C20 C19 S1 110.37(17) .
C16 C19 S1 120.07(19) .
C19 C20 C21 114.5(2) .
C19 C20 H20 122.8 .
C21 C20 H20 122.8 .
C22 C21 C20 112.1(2) .
C22 C21 B1 119.1(2) .
C20 C21 B1 128.6(2) .
C21 C22 C29 123.89(19) .
C21 C22 S1 109.85(16) .
C29 C22 S1 126.02(18) .
C24 C23 C28 122.6(2) .
C24 C23 H23 118.7 .
C28 C23 H23 118.7 .
C23 C24 C25 119.8(2) .
C23 C24 H24 120.1 .
C25 C24 H24 120.1 .
C26 C25 C24 119.4(2) .
C26 C25 H25 120.3 .
C24 C25 H25 120.3 .
C27 C26 C25 120.2(2) .
C27 C26 H26 119.9 .
C25 C26 H26 119.9 .
C26 C27 C28 122.2(2) .
C26 C27 H27 118.9 .
C28 C27 H27 118.9 .
C23 C28 C27 115.7(2) .
C23 C28 B1 122.2(2) .
C27 C28 B1 122.1(2) .
C30 C29 C22 115.81(19) .
C30 C29 C38 117.46(19) .
C22 C29 C38 126.67(19) .
N2 C30 C31 117.50(18) .
N2 C30 C29 121.80(19) .
C31 C30 C29 120.70(19) .
C32 C31 C30 122.27(19) .
C32 C31 H31 118.9 .
C30 C31 H31 118.9 .
C31 C32 C33 119.5(2) .
C31 C32 C39 119.49(19) .
C33 C32 C39 120.99(19) .
C34 C33 C32 118.8(2) .
C34 C33 C38 121.1(2) .
C32 C33 C38 120.1(2) .
C35 C34 C33 120.4(2) .
C35 C34 C40 119.0(2) .
C33 C34 C40 120.6(2) .
C34 C35 C36 118.7(2) .
C34 C35 H35 120.6 .
C36 C35 H35 120.6 .
C37 C36 C35 121.8(2) .
C37 C36 H36 119.1 .
C35 C36 H36 119.1 .
C36 C37 C38 122.0(2) .
C36 C37 H37 119.0 .
C38 C37 H37 119.0 .
C37 C38 C33 116.0(2) .
C37 C38 C29 124.1(2) .
C33 C38 C29 119.89(19) .
O2 C39 N3 119.8(2) .
O2 C39 C32 122.3(2) .
N3 C39 C32 117.88(19) .
O1 C40 N3 119.6(2) .
O1 C40 C34 122.8(2) .
N3 C40 C34 117.6(2) .
N3 C41 C42 112.95(18) .
N3 C41 H41A 109.0 .
C42 C41 H41A 109.0 .
N3 C41 H41B 109.0 .
C42 C41 H41B 109.0 .
H41A C41 H41B 107.8 .
C41 C42 C43 111.64(19) .
C41 C42 H42A 109.3 .
C43 C42 H42A 109.3 .
C41 C42 H42B 109.3 .
C43 C42 H42B 109.3 .
H42A C42 H42B 108.0 .
C44 C43 C42 114.1(2) .
C44 C43 H43A 108.7 .
C42 C43 H43A 108.7 .
C44 C43 H43B 108.7 .
C42 C43 H43B 108.7 .
H43A C43 H43B 107.6 .
C45 C44 C43 115.2(2) .
C45 C44 H44A 108.5 .
C43 C44 H44A 108.5 .
C45 C44 H44B 108.5 .
C43 C44 H44B 108.5 .
H44A C44 H44B 107.5 .
C46 C45 C44 120.9(3) .
C44 C45 C49 104.3(3) .
C46 C45 H45A 107.1 .
C44 C45 H45A 107.1 .
C46 C45 H45B 107.1 .
C44 C45 H45B 107.1 .
H45A C45 H45B 106.8 .
C45 C46 C47 113.7(4) .
C45 C46 H46A 108.8 .
C47 C46 H46A 108.8 .
C45 C46 H46B 108.8 .
C47 C46 H46B 108.8 .
H46A C46 H46B 107.7 .
C46 C47 C48 112.5(5) .
C46 C47 H47A 109.1 .
C48 C47 H47A 109.1 .
C46 C47 H47B 109.1 .
C48 C47 H47B 109.1 .
H47A C47 H47B 107.8 .
C47 C48 H48A 109.5 .
C47 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C47 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C50 C49 C45 119.2(5) .
C50 C49 H49A 107.5 .
C45 C49 H49A 107.5 .
C50 C49 H49B 107.5 .
C45 C49 H49B 107.5 .
H49A C49 H49B 107.0 .
C51 C51 C50 139.2(9) 2_557
C49 C50 C51 112.0(7) .
C49 C50 H50A 109.2 .
C51 C50 H50A 109.2 .
C49 C50 H50B 109.2 .
C51 C50 H50B 109.2 .
H50A C50 H50B 107.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C19 1.728(3) .
S1 C22 1.745(2) .
O1 C40 1.221(3) .
N1 C13 1.414(3) .
N1 C6 1.417(3) .
N1 C7 1.428(3) .
C1 C2 1.378(4) .
C1 C6 1.392(3) .
C1 H1 0.9500 .
B1 N2 1.413(3) .
B1 C21 1.537(3) .
B1 C28 1.562(4) .
O2 C39 1.229(3) .
N2 C30 1.384(3) .
N2 H19 0.88(2) .
C2 C3 1.372(4) .
C2 H2 0.9500 .
N3 C39 1.385(3) .
N3 C40 1.393(3) .
N3 C41 1.477(3) .
C3 C4 1.377(4) .
C3 H3 0.9500 .
C4 C5 1.387(4) .
C4 H4 0.9500 .
C5 C6 1.385(3) .
C5 H5 0.9500 .
C7 C12 1.386(3) .
C7 C8 1.390(4) .
C8 C9 1.387(4) .
C8 H8 0.9500 .
C9 C10 1.383(4) .
C9 H9 0.9500 .
C10 C11 1.368(4) .
C10 H10 0.9500 .
C11 C12 1.385(4) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.378(4) .
C13 C14 1.383(4) .
C14 C15 1.392(3) .
C14 H14 0.9500 .
C15 C16 1.384(4) .
C15 H15 0.9500 .
C16 C17 1.385(4) .
C16 C19 1.471(3) .
C17 C18 1.383(3) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.369(3) .
C20 C21 1.427(3) .
C20 H20 0.9500 .
C21 C22 1.401(3) .
C22 C29 1.442(3) .
C23 C24 1.378(4) .
C23 C28 1.398(3) .
C23 H23 0.9500 .
C24 C25 1.384(4) .
C24 H24 0.9500 .
C25 C26 1.383(4) .
C25 H25 0.9500 .
C26 C27 1.375(3) .
C26 H26 0.9500 .
C27 C28 1.408(3) .
C27 H27 0.9500 .
C29 C30 1.415(3) .
C29 C38 1.452(3) .
C30 C31 1.410(3) .
C31 C32 1.360(3) .
C31 H31 0.9500 .
C32 C33 1.422(3) .
C32 C39 1.469(3) .
C33 C34 1.417(3) .
C33 C38 1.422(3) .
C34 C35 1.384(3) .
C34 C40 1.481(4) .
C35 C36 1.384(4) .
C35 H35 0.9500 .
C36 C37 1.373(4) .
C36 H36 0.9500 .
C37 C38 1.413(3) .
C37 H37 0.9500 .
C41 C42 1.505(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.515(3) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.513(4) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.498(4) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.390(6) .
C45 C49 1.722(8) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.496(6) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.497(8) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.511(9) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C51 C51 1.406(15) 2_557
C51 C50 1.542(11) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
