#------------------------------------------------------------------------------
#$Date: 2019-11-13 12:58:03 +0200 (Wed, 13 Nov 2019) $
#$Revision: 227709 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/50/7235045.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_7235045
loop_
_publ_author_name
'Yu-Jen Cheng'
'Siao-Yin Yu'
'Song-Cheng Lin'
'Jiann T. Lin'
'Li-Yin Chen'
'Dai-Sin Hsiu'
'Yuh Sheng Wen'
'Mandy M. Lee'
'Shih-Sheng Sun'
_publ_section_title
;
 A phenothiazine/dimesitylborane hybrid material as a bipolar transport
 host of red phosphor
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9499
_journal_page_last               9508
_journal_paper_doi               10.1039/C6TC03335K
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C57 H51 B N2 S2'
_chemical_formula_sum            'C57 H51 B N2 S2'
_chemical_formula_weight         838.92
_chemical_name_systematic        CC-MP7
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                64.1480(10)
_cell_angle_beta                 71.7040(10)
_cell_angle_gamma                89.4320(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3650(4)
_cell_length_b                   14.4741(4)
_cell_length_c                   15.2565(4)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.17
_cell_volume                     2307.11(12)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            110988
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.9316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0027(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   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         10191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0514P)²+0.9837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                8214
_reflns_number_total             10191
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-9499.cif
_cod_data_source_block           i15666
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7235045
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.95261(3) 0.88228(4) 0.01230(4) 0.03866(13) Uani 1 d . .
S2 S 0.49024(4) 0.86518(5) 0.60477(4) 0.04982(16) Uani 1 d . .
N1 N 0.70377(10) 0.78633(10) 0.13382(10) 0.0240(3) Uani 1 d . .
N2 N 0.22459(11) 0.87603(12) 0.65907(11) 0.0317(3) Uani 1 d . .
B1 B 0.33154(14) 0.54788(13) 0.26986(13) 0.0221(3) Uani 1 d . .
C1 C 0.54271(12) 0.78410(11) 0.27609(11) 0.0212(3) Uani 1 d . .
H1 H 0.5904 0.8325 0.2796 0.025 Uiso 1 calc . .
C2 C 0.58569(12) 0.74881(11) 0.20258(11) 0.0218(3) Uani 1 d . .
C3 C 0.51624(12) 0.68011(11) 0.19435(11) 0.0217(3) Uani 1 d . .
H3 H 0.5447 0.6616 0.1396 0.026 Uiso 1 calc . .
C4 C 0.40519(12) 0.63828(11) 0.26594(11) 0.0205(3) Uani 1 d . .
C5 C 0.36399(12) 0.67336(11) 0.34097(11) 0.0206(3) Uani 1 d . .
H5 H 0.2888 0.6449 0.3909 0.025 Uiso 1 calc . .
C6 C 0.42914(12) 0.74861(11) 0.34523(11) 0.0202(3) Uani 1 d . .
C7 C 0.72287(13) 0.87384(12) 0.03675(11) 0.0240(3) Uani 1 d . .
C8 C 0.63218(13) 0.91413(12) 0.00369(12) 0.0269(3) Uani 1 d . .
H8 H 0.5555 0.8801 0.0452 0.032 Uiso 1 calc . .
C9 C 0.65232(15) 1.00348(13) -0.08915(13) 0.0323(4) Uani 1 d . .
H9 H 0.5893 1.0312 -0.1096 0.039 Uiso 1 calc . .
C10 C 0.76401(16) 1.05253(13) -0.15225(13) 0.0363(4) Uani 1 d . .
H10 H 0.7779 1.1137 -0.2158 0.044 Uiso 1 calc . .
C11 C 0.85434(15) 1.01147(13) -0.12164(13) 0.0349(4) Uani 1 d . .
H11 H 0.9311 1.0435 -0.1655 0.042 Uiso 1 calc . .
C12 C 0.83518(13) 0.92429(13) -0.02801(12) 0.0288(4) Uani 1 d . .
C13 C 0.78354(13) 0.71471(13) 0.14651(12) 0.0272(3) Uani 1 d . .
C14 C 0.90049(14) 0.74903(15) 0.08580(13) 0.0333(4) Uani 1 d . .
C15 C 0.97856(16) 0.67865(18) 0.09200(16) 0.0444(5) Uani 1 d . .
H15 H 1.0565 0.7019 0.0469 0.053 Uiso 1 calc . .
C16 C 0.94408(18) 0.57566(18) 0.16278(18) 0.0495(5) Uani 1 d . .
H16 H 0.9975 0.5277 0.1661 0.059 Uiso 1 calc . .
C17 C 0.83146(18) 0.54266(16) 0.22873(17) 0.0445(5) Uani 1 d . .
H17 H 0.8084 0.4725 0.2806 0.053 Uiso 1 calc . .
C18 C 0.75107(15) 0.61112(14) 0.22022(14) 0.0337(4) Uani 1 d . .
H18 H 0.6732 0.5868 0.2652 0.04 Uiso 1 calc . .
C19 C 0.27803(12) 0.84650(12) 0.58147(12) 0.0239(3) Uani 1 d . .
C20 C 0.21218(13) 0.82009(13) 0.53401(12) 0.0270(3) Uani 1 d . .
H20 H 0.1318 0.8228 0.5547 0.032 Uiso 1 calc . .
C21 C 0.26138(13) 0.79001(12) 0.45749(12) 0.0245(3) Uani 1 d . .
H21 H 0.2139 0.7721 0.4272 0.029 Uiso 1 calc . .
C22 C 0.37872(12) 0.78549(11) 0.42392(11) 0.0203(3) Uani 1 d . .
C23 C 0.44493(12) 0.81318(11) 0.47044(11) 0.0214(3) Uani 1 d . .
H23 H 0.5257 0.8126 0.4478 0.026 Uiso 1 calc . .
C24 C 0.39633(12) 0.84146(12) 0.54853(12) 0.0228(3) Uani 1 d . .
C25 C 0.28123(12) 0.90090(12) 0.71436(12) 0.0231(3) Uani 1 d . .
C26 C 0.21795(13) 0.92822(12) 0.79080(12) 0.0254(3) Uani 1 d . .
H26 H 0.138 0.931 0.8032 0.03 Uiso 1 calc . .
C27 C 0.26939(13) 0.95129(12) 0.84883(12) 0.0266(3) Uani 1 d . .
H27 H 0.2247 0.9696 0.9005 0.032 Uiso 1 calc . .
C28 C 0.38521(14) 0.94775(13) 0.83183(12) 0.0284(3) Uani 1 d . .
H28 H 0.4208 0.963 0.8719 0.034 Uiso 1 calc . .
C29 C 0.44907(13) 0.92174(12) 0.75571(12) 0.0269(3) Uani 1 d . .
H29 H 0.5291 0.9199 0.7433 0.032 Uiso 1 calc . .
C30 C 0.39861(12) 0.89828(12) 0.69726(12) 0.0233(3) Uani 1 d . .
C31 C 0.10377(13) 0.88468(14) 0.68020(13) 0.0289(4) Uani 1 d . .
C32 C 0.02291(14) 0.79812(14) 0.75628(14) 0.0322(4) Uani 1 d . .
C33 C -0.09312(14) 0.80702(15) 0.77128(14) 0.0348(4) Uani 1 d . .
H33 H -0.1499 0.7491 0.8227 0.042 Uiso 1 calc . .
C34 C -0.12774(13) 0.89839(14) 0.71302(14) 0.0329(4) Uani 1 d . .
C35 C -0.04530(13) 0.98287(14) 0.64001(14) 0.0322(4) Uani 1 d . .
H35 H -0.0689 1.0459 0.6009 0.039 Uiso 1 calc . .
C36 C 0.07222(13) 0.97827(14) 0.62195(13) 0.0296(4) Uani 1 d . .
C37 C 0.06003(17) 0.69894(16) 0.81874(16) 0.0437(4) Uani 1 d . .
H37A H 0.1053 0.6714 0.7726 0.066 Uiso 1 calc . .
H37B H -0.0081 0.6482 0.8703 0.066 Uiso 1 calc . .
H37C H 0.1071 0.7124 0.8541 0.066 Uiso 1 calc . .
C38 C -0.25402(14) 0.90391(16) 0.72875(16) 0.0403(4) Uani 1 d . .
H38A H -0.2653 0.9766 0.6955 0.06 Uiso 1 calc . .
H38B H -0.2983 0.8728 0.8032 0.06 Uiso 1 calc . .
H38C H -0.2804 0.8659 0.6978 0.06 Uiso 1 calc . .
C39 C 0.16094(15) 1.07081(15) 0.54223(15) 0.0397(4) Uani 1 d . .
H39A H 0.2158 1.0521 0.4926 0.06 Uiso 1 calc . .
H39B H 0.202 1.0936 0.5765 0.06 Uiso 1 calc . .
H39C H 0.123 1.1273 0.5055 0.06 Uiso 1 calc . .
C40 C 0.26287(13) 0.45954(11) 0.38142(11) 0.0251(3) Uani 1 d . .
C41 C 0.14302(14) 0.43078(13) 0.41298(12) 0.0322(4) Uani 1 d . .
C42 C 0.08259(16) 0.35780(15) 0.51476(13) 0.0409(4) Uani 1 d . .
H42 H 0.0016 0.3405 0.5356 0.049 Uiso 1 calc . .
C43 C 0.13619(17) 0.31010(14) 0.58599(13) 0.0404(4) Uani 1 d . .
C44 C 0.25425(17) 0.33621(13) 0.55471(13) 0.0353(4) Uani 1 d . .
H44 H 0.2927 0.3026 0.6027 0.042 Uiso 1 calc . .
C45 C 0.31798(14) 0.41042(12) 0.45470(12) 0.0284(3) Uani 1 d . .
C46 C 0.07676(16) 0.47694(17) 0.33998(15) 0.0476(5) Uani 1 d . .
H46A H 0.098 0.4517 0.2877 0.071 Uiso 1 calc . .
H46B H 0.0952 0.5528 0.3056 0.071 Uiso 1 calc . .
H46C H -0.006 0.4564 0.3792 0.071 Uiso 1 calc . .
C47 C 0.0682(2) 0.23081(18) 0.69552(15) 0.0629(7) Uani 1 d . .
H47A H 0.0057 0.1904 0.6948 0.094 Uiso 1 calc . .
H47B H 0.0357 0.2664 0.7376 0.094 Uiso 1 calc . .
H47C H 0.1191 0.1842 0.7253 0.094 Uiso 1 calc . .
C48 C 0.44688(15) 0.43322(14) 0.42751(14) 0.0371(4) Uani 1 d . .
H48A H 0.4871 0.4301 0.3626 0.056 Uiso 1 calc . .
H48B H 0.4702 0.3816 0.4833 0.056 Uiso 1 calc . .
H48C H 0.4666 0.5027 0.4191 0.056 Uiso 1 calc . .
C49 C 0.32976(13) 0.54985(11) 0.16681(11) 0.0232(3) Uani 1 d . .
C50 C 0.30856(13) 0.63941(12) 0.08937(11) 0.0251(3) Uani 1 d . .
C51 C 0.30638(14) 0.64036(14) -0.00153(12) 0.0312(4) Uani 1 d . .
H51 H 0.2911 0.7011 -0.0523 0.037 Uiso 1 calc . .
C52 C 0.32591(15) 0.55490(15) -0.01995(14) 0.0355(4) Uani 1 d . .
C53 C 0.34724(15) 0.46736(14) 0.05564(14) 0.0364(4) Uani 1 d . .
H53 H 0.362 0.4086 0.0436 0.044 Uiso 1 calc . .
C54 C 0.34779(14) 0.46227(13) 0.14889(13) 0.0292(3) Uani 1 d . .
C55 C 0.28254(16) 0.73522(13) 0.10345(13) 0.0329(4) Uani 1 d . .
H55A H 0.3541 0.7735 0.0931 0.049 Uiso 1 calc . .
H55B H 0.2285 0.7148 0.1737 0.049 Uiso 1 calc . .
H55C H 0.2482 0.7796 0.0526 0.049 Uiso 1 calc . .
C56 C 0.3216(2) 0.5573(2) -0.11867(16) 0.0539(6) Uani 1 d . .
H56A H 0.3392 0.6293 -0.1733 0.081 Uiso 1 calc . .
H56B H 0.2444 0.5274 -0.1066 0.081 Uiso 1 calc . .
H56C H 0.3784 0.5168 -0.1403 0.081 Uiso 1 calc . .
C57 C 0.36836(19) 0.36232(14) 0.22767(15) 0.0427(5) Uani 1 d . .
H57A H 0.406 0.3212 0.1932 0.064 Uiso 1 calc . .
H57B H 0.2946 0.3228 0.281 0.064 Uiso 1 calc . .
H57C H 0.418 0.3779 0.26 0.064 Uiso 1 calc . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
C12 S1 C14 98.88(8) . .
C30 S2 C24 102.36(7) . .
C7 N1 C13 120.70(12) . .
C7 N1 C2 116.73(12) . .
C13 N1 C2 117.61(12) . .
C19 N2 C25 124.63(12) . .
C19 N2 C31 116.99(12) . .
C25 N2 C31 118.35(12) . .
C49 B1 C4 120.14(13) . .
C49 B1 C40 124.33(13) . .
C4 B1 C40 115.54(13) . .
C2 C1 C6 120.19(13) . .
C2 C1 H1 119.9 . .
C6 C1 H1 119.9 . .
C1 C2 C3 120.79(13) . .
C1 C2 N1 118.33(13) . .
C3 C2 N1 120.88(12) . .
C2 C3 C4 120.42(13) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C3 C4 C5 117.77(13) . .
C3 C4 B1 121.82(13) . .
C5 C4 B1 120.19(12) . .
C6 C5 C4 122.53(13) . .
C6 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
C5 C6 C1 117.96(13) . .
C5 C6 C22 119.85(12) . .
C1 C6 C22 122.14(13) . .
C8 C7 C12 118.02(15) . .
C8 C7 N1 121.75(13) . .
C12 C7 N1 120.21(15) . .
C9 C8 C7 120.85(14) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C10 C9 C8 120.36(17) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C11 C10 C9 119.15(16) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C10 C11 C12 121.00(15) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C11 C12 C7 120.57(16) . .
C11 C12 S1 118.96(12) . .
C7 C12 S1 120.35(13) . .
C18 C13 C14 117.96(16) . .
C18 C13 N1 122.35(14) . .
C14 C13 N1 119.65(15) . .
C15 C14 C13 120.40(18) . .
C15 C14 S1 118.93(14) . .
C13 C14 S1 120.29(13) . .
C16 C15 C14 120.59(18) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 119.42(18) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C16 C17 C18 120.6(2) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C13 C18 C17 120.64(18) . .
C13 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C20 C19 N2 119.63(13) . .
C20 C19 C24 117.41(13) . .
N2 C19 C24 122.96(13) . .
C21 C20 C19 121.50(14) . .
C21 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C20 C21 C22 121.44(13) . .
C20 C21 H21 119.3 . .
C22 C21 H21 119.3 . .
C21 C22 C23 117.10(13) . .
C21 C22 C6 120.72(13) . .
C23 C22 C6 122.13(13) . .
C24 C23 C22 121.99(13) . .
C24 C23 H23 119 . .
C22 C23 H23 119 . .
C23 C24 C19 120.54(13) . .
C23 C24 S2 116.09(11) . .
C19 C24 S2 123.33(11) . .
C30 C25 C26 118.09(13) . .
C30 C25 N2 122.75(13) . .
C26 C25 N2 119.15(13) . .
C27 C26 C25 121.30(14) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C28 C27 C26 120.13(14) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C27 C28 C29 119.14(14) . .
C27 C28 H28 120.4 . .
C29 C28 H28 120.4 . .
C28 C29 C30 121.29(14) . .
C28 C29 H29 119.4 . .
C30 C29 H29 119.4 . .
C29 C30 C25 120.03(13) . .
C29 C30 S2 116.06(11) . .
C25 C30 S2 123.90(11) . .
C36 C31 C32 122.40(14) . .
C36 C31 N2 118.74(15) . .
C32 C31 N2 118.84(16) . .
C33 C32 C31 117.61(16) . .
C33 C32 C37 121.45(17) . .
C31 C32 C37 120.94(15) . .
C34 C33 C32 121.60(17) . .
C34 C33 H33 119.2 . .
C32 C33 H33 119.2 . .
C35 C34 C33 119.03(15) . .
C35 C34 C38 120.86(17) . .
C33 C34 C38 120.10(16) . .
C34 C35 C36 121.72(17) . .
C34 C35 H35 119.1 . .
C36 C35 H35 119.1 . .
C31 C36 C35 117.61(16) . .
C31 C36 C39 121.27(14) . .
C35 C36 C39 121.12(16) . .
C32 C37 H37A 109.5 . .
C32 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C32 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C34 C38 H38A 109.5 . .
C34 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C34 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 C45 118.05(14) . .
C41 C40 B1 120.79(14) . .
C45 C40 B1 121.07(14) . .
C42 C41 C40 119.70(16) . .
C42 C41 C46 118.19(16) . .
C40 C41 C46 122.10(14) . .
C43 C42 C41 122.21(17) . .
C43 C42 H42 118.9 . .
C41 C42 H42 118.9 . .
C42 C43 C44 118.31(15) . .
C42 C43 C47 120.84(19) . .
C44 C43 C47 120.85(19) . .
C43 C44 C45 121.64(17) . .
C43 C44 H44 119.2 . .
C45 C44 H44 119.2 . .
C44 C45 C40 120.05(15) . .
C44 C45 C48 117.79(15) . .
C40 C45 C48 122.14(14) . .
C41 C46 H46A 109.5 . .
C41 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C41 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C43 C47 H47A 109.5 . .
C43 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C43 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C54 C49 C50 117.94(14) . .
C54 C49 B1 121.25(14) . .
C50 C49 B1 120.80(13) . .
C51 C50 C49 120.48(15) . .
C51 C50 C55 117.52(15) . .
C49 C50 C55 121.95(13) . .
C52 C51 C50 121.63(16) . .
C52 C51 H51 119.2 . .
C50 C51 H51 119.2 . .
C53 C52 C51 117.90(15) . .
C53 C52 C56 121.44(17) . .
C51 C52 C56 120.65(18) . .
C52 C53 C54 122.36(16) . .
C52 C53 H53 118.8 . .
C54 C53 H53 118.8 . .
C53 C54 C49 119.65(16) . .
C53 C54 C57 118.36(15) . .
C49 C54 C57 121.98(15) . .
C50 C55 H55A 109.5 . .
C50 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C50 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C52 C56 H56A 109.5 . .
C52 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C52 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C54 C57 H57A 109.5 . .
C54 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C54 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C12 1.7530(18) .
S1 C14 1.7542(19) .
S2 C30 1.7550(15) .
S2 C24 1.7586(15) .
N1 C7 1.416(2) .
N1 C13 1.418(2) .
N1 C2 1.4436(18) .
N2 C19 1.4019(18) .
N2 C25 1.4044(19) .
N2 C31 1.4424(18) .
B1 C49 1.567(2) .
B1 C4 1.570(2) .
B1 C40 1.571(2) .
C1 C2 1.386(2) .
C1 C6 1.4001(19) .
C1 H1 0.95 .
C2 C3 1.391(2) .
C3 C4 1.3940(19) .
C3 H3 0.95 .
C4 C5 1.4011(19) .
C5 C6 1.397(2) .
C5 H5 0.95 .
C6 C22 1.4823(19) .
C7 C8 1.392(2) .
C7 C12 1.403(2) .
C8 C9 1.389(2) .
C8 H8 0.95 .
C9 C10 1.388(2) .
C9 H9 0.95 .
C10 C11 1.375(3) .
C10 H10 0.95 .
C11 C12 1.382(2) .
C11 H11 0.95 .
C13 C18 1.390(2) .
C13 C14 1.403(2) .
C14 C15 1.390(3) .
C15 C16 1.375(3) .
C15 H15 0.95 .
C16 C17 1.376(3) .
C16 H16 0.95 .
C17 C18 1.391(3) .
C17 H17 0.95 .
C18 H18 0.95 .
C19 C20 1.397(2) .
C19 C24 1.402(2) .
C20 C21 1.384(2) .
C20 H20 0.95 .
C21 C22 1.390(2) .
C21 H21 0.95 .
C22 C23 1.398(2) .
C23 C24 1.385(2) .
C23 H23 0.95 .
C25 C30 1.395(2) .
C25 C26 1.397(2) .
C26 C27 1.384(2) .
C26 H26 0.95 .
C27 C28 1.378(2) .
C27 H27 0.95 .
C28 C29 1.383(2) .
C28 H28 0.95 .
C29 C30 1.385(2) .
C29 H29 0.95 .
C31 C36 1.391(2) .
C31 C32 1.395(2) .
C32 C33 1.394(2) .
C32 C37 1.499(3) .
C33 C34 1.387(3) .
C33 H33 0.95 .
C34 C35 1.378(2) .
C34 C38 1.510(2) .
C35 C36 1.398(2) .
C35 H35 0.95 .
C36 C39 1.499(2) .
C37 H37A 0.98 .
C37 H37B 0.98 .
C37 H37C 0.98 .
C38 H38A 0.98 .
C38 H38B 0.98 .
C38 H38C 0.98 .
C39 H39A 0.98 .
C39 H39B 0.98 .
C39 H39C 0.98 .
C40 C41 1.411(2) .
C40 C45 1.413(2) .
C41 C42 1.394(2) .
C41 C46 1.507(3) .
C42 C43 1.373(3) .
C42 H42 0.95 .
C43 C44 1.385(3) .
C43 C47 1.510(2) .
C44 C45 1.391(2) .
C44 H44 0.95 .
C45 C48 1.516(2) .
C46 H46A 0.98 .
C46 H46B 0.98 .
C46 H46C 0.98 .
C47 H47A 0.98 .
C47 H47B 0.98 .
C47 H47C 0.98 .
C48 H48A 0.98 .
C48 H48B 0.98 .
C48 H48C 0.98 .
C49 C54 1.411(2) .
C49 C50 1.413(2) .
C50 C51 1.390(2) .
C50 C55 1.510(2) .
C51 C52 1.386(2) .
C51 H51 0.95 .
C52 C53 1.384(3) .
C52 C56 1.509(2) .
C53 C54 1.394(2) .
C53 H53 0.95 .
C54 C57 1.507(2) .
C55 H55A 0.98 .
C55 H55B 0.98 .
C55 H55C 0.98 .
C56 H56A 0.98 .
C56 H56B 0.98 .
C56 H56C 0.98 .
C57 H57A 0.98 .
C57 H57B 0.98 .
C57 H57C 0.98 .
