# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_525bnfs_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2h3gx0
_database_code_depnum_ccdc_archive 'CCDC 2297252'
loop_
_audit_author_name
_audit_author_address
'Tong-Yuan Zhang'
;Soochow University(Dushuhu Campus)
China
;
_audit_update_record             
;
2023-09-25 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_audit_creation_date             2023-05-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            BNCzBTI
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H33 B N2 S'
_chemical_formula_sum            'C40 H33 B N2 S'
_chemical_formula_weight         584.55
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.8894(4)
_cell_length_b                   11.3576(3)
_cell_length_c                   18.1255(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.2210(10)
_cell_angle_gamma                90
_cell_volume                     2983.08(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8347
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.357
_cell_measurement_theta_min      2.902
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.1841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1302 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.7075.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27353
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         2.176
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4678
_reflns_number_total             6052
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6052
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+1.6954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1124
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C22(H22), C11(H11), C12(H12), C10(H10), C35(H35), C17(H17),
 C33(H33), C16(H16), C5(H5), C18(H18), C32(H32), C4(H4), C3(H3), C2(H2)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C40(H40A,H40B,
 H40C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.73473(3) 0.31165(4) 0.83502(3) 0.02897(13) Uani 1 1 d . . . . .
N2 N 0.55626(10) 0.30630(13) 0.61315(9) 0.0230(3) Uani 1 1 d . . . . .
N1 N 0.33873(10) 0.32637(12) 0.33165(9) 0.0224(3) Uani 1 1 d . . . . .
C8 C 0.51708(13) 0.40196(15) 0.63524(11) 0.0233(4) Uani 1 1 d . . . . .
C26 C 0.44562(12) 0.32017(15) 0.47309(11) 0.0217(4) Uani 1 1 d . . . . .
C23 C 0.16670(13) 0.58771(15) 0.35373(11) 0.0239(4) Uani 1 1 d . . . . .
C13 C 0.56970(12) 0.43032(15) 0.71717(11) 0.0237(4) Uani 1 1 d . . . . .
C25 C 0.30687(12) 0.46524(15) 0.42404(11) 0.0216(4) Uani 1 1 d . . . . .
C9 C 0.43736(12) 0.46154(15) 0.58402(11) 0.0225(4) Uani 1 1 d . . . . .
C24 C 0.24354(12) 0.55342(15) 0.42281(11) 0.0231(4) Uani 1 1 d . . . . .
H24 H 0.253877 0.592037 0.472283 0.028 Uiso 1 1 calc R U . . .
C22 C 0.15167(13) 0.53260(15) 0.28019(11) 0.0236(4) Uani 1 1 d . . . . .
H22 H 0.100103 0.554263 0.232265 0.028 Uiso 1 1 calc R U . . .
C21 C 0.21222(13) 0.44631(15) 0.27744(11) 0.0232(4) Uani 1 1 d . . . . .
C7 C 0.63290(12) 0.26942(16) 0.68319(11) 0.0237(4) Uani 1 1 d . . . . .
C11 C 0.45958(13) 0.58118(16) 0.70343(11) 0.0278(4) Uani 1 1 d . . . . .
H11 H 0.437920 0.643094 0.726334 0.033 Uiso 1 1 calc R U . . .
C31 C 0.29787(12) 0.30734(15) 0.24630(10) 0.0225(4) Uani 1 1 d . . . . .
C12 C 0.53988(13) 0.52210(16) 0.75163(11) 0.0264(4) Uani 1 1 d . . . . .
H12 H 0.573611 0.543626 0.806637 0.032 Uiso 1 1 calc R U . . .
C34 C 0.18842(13) 0.30948(15) 0.07783(11) 0.0245(4) Uani 1 1 d . . . . .
C10 C 0.40995(13) 0.55204(16) 0.62235(11) 0.0256(4) Uani 1 1 d . . . . .
H10 H 0.355413 0.595022 0.591739 0.031 Uiso 1 1 calc R U . . .
C36 C 0.21884(12) 0.37873(15) 0.21245(11) 0.0229(4) Uani 1 1 d . . . . .
C20 C 0.28692(12) 0.41313(14) 0.34863(11) 0.0216(4) Uani 1 1 d . . . . .
C14 C 0.64380(13) 0.34718(16) 0.74465(11) 0.0245(4) Uani 1 1 d . . . . .
C35 C 0.16476(13) 0.37930(15) 0.12929(11) 0.0242(4) Uani 1 1 d . . . . .
H35 H 0.111413 0.427777 0.107747 0.029 Uiso 1 1 calc R U . . .
C15 C 0.52893(12) 0.27234(15) 0.53194(11) 0.0222(4) Uani 1 1 d . . . . .
C27 C 0.09912(13) 0.67994(16) 0.36069(11) 0.0255(4) Uani 1 1 d . . . . .
C19 C 0.41820(12) 0.27693(15) 0.39251(11) 0.0229(4) Uani 1 1 d . . . . .
C17 C 0.55271(13) 0.15528(16) 0.43320(11) 0.0280(4) Uani 1 1 d . . . . .
H17 H 0.588994 0.100104 0.419606 0.034 Uiso 1 1 calc R U . . .
C33 C 0.26826(13) 0.24039(16) 0.11308(11) 0.0271(4) Uani 1 1 d . . . . .
H33 H 0.285689 0.192947 0.078490 0.033 Uiso 1 1 calc R U . . .
C16 C 0.58533(13) 0.19824(15) 0.51138(11) 0.0246(4) Uani 1 1 d . . . . .
H16 H 0.645038 0.177463 0.550142 0.030 Uiso 1 1 calc R U . . .
C5 C 0.69016(13) 0.05612(16) 0.67435(12) 0.0278(4) Uani 1 1 d . . . . .
H5 H 0.646180 0.040156 0.620973 0.033 Uiso 1 1 calc R U . . .
C18 C 0.46902(13) 0.19031(16) 0.37447(11) 0.0269(4) Uani 1 1 d . . . . .
H18 H 0.446151 0.155756 0.322158 0.032 Uiso 1 1 calc R U . . .
C1 C 0.75366(13) 0.18227(16) 0.79137(11) 0.0275(4) Uani 1 1 d . . . . .
C32 C 0.32290(13) 0.23732(16) 0.19494(11) 0.0270(4) Uani 1 1 d . . . . .
H32 H 0.376276 0.188855 0.216027 0.032 Uiso 1 1 calc R U . . .
C6 C 0.69096(13) 0.16664(16) 0.70975(11) 0.0254(4) Uani 1 1 d . . . . .
C4 C 0.75320(14) -0.02900(17) 0.71712(12) 0.0317(5) Uani 1 1 d . . . . .
H4 H 0.752153 -0.103173 0.692530 0.038 Uiso 1 1 calc R U . . .
C37 C 0.13327(14) 0.30562(16) -0.01396(11) 0.0280(4) Uani 1 1 d . . . . .
C3 C 0.81816(14) -0.00869(18) 0.79534(13) 0.0353(5) Uani 1 1 d . . . . .
H3 H 0.862322 -0.067670 0.822823 0.042 Uiso 1 1 calc R U . . .
C2 C 0.81882(14) 0.09674(18) 0.83328(12) 0.0335(5) Uani 1 1 d . . . . .
H2 H 0.862808 0.110897 0.886934 0.040 Uiso 1 1 calc R U . . .
C29 C 0.05622(14) 0.63118(18) 0.41623(13) 0.0343(5) Uani 1 1 d . . . . .
H29A H 0.026162 0.555722 0.394915 0.051 Uiso 1 1 calc R U . . .
H29B H 0.010415 0.687083 0.418606 0.051 Uiso 1 1 calc R U . . .
H29C H 0.104636 0.619550 0.470677 0.051 Uiso 1 1 calc R U . . .
C39 C 0.10281(15) 0.17858(17) -0.04078(12) 0.0341(5) Uani 1 1 d . . . . .
H39A H 0.157360 0.128074 -0.025575 0.051 Uiso 1 1 calc R U . . .
H39B H 0.067732 0.176345 -0.099597 0.051 Uiso 1 1 calc R U . . .
H39C H 0.063893 0.150281 -0.014264 0.051 Uiso 1 1 calc R U . . .
C38 C 0.19430(16) 0.34887(19) -0.05585(13) 0.0378(5) Uani 1 1 d . . . . .
H38A H 0.213597 0.430177 -0.039426 0.057 Uiso 1 1 calc R U . . .
H38B H 0.159285 0.345599 -0.114650 0.057 Uiso 1 1 calc R U . . .
H38C H 0.248941 0.298421 -0.040169 0.057 Uiso 1 1 calc R U . . .
C40 C 0.04688(14) 0.38285(18) -0.04170(12) 0.0350(5) Uani 1 1 d . . . . .
H40A H 0.007311 0.356494 -0.015306 0.052 Uiso 1 1 calc R U . . .
H40B H 0.013049 0.376557 -0.100514 0.052 Uiso 1 1 calc R U . . .
H40C H 0.064923 0.464982 -0.027035 0.052 Uiso 1 1 calc R U . . .
C28 C 0.14924(15) 0.79472(17) 0.39768(15) 0.0417(5) Uani 1 1 d . . . . .
H28A H 0.198737 0.778423 0.450880 0.063 Uiso 1 1 calc R U . . .
H28B H 0.105396 0.850513 0.403658 0.063 Uiso 1 1 calc R U . . .
H28C H 0.175645 0.828679 0.362183 0.063 Uiso 1 1 calc R U . . .
B1 B 0.39335(14) 0.41912(17) 0.49485(13) 0.0220(4) Uani 1 1 d . . . . .
C30 C 0.02093(15) 0.7080(2) 0.27899(12) 0.0405(5) Uani 1 1 d . . . . .
H30A H 0.046714 0.740132 0.242499 0.061 Uiso 1 1 calc R U . . .
H30B H -0.020564 0.766108 0.286403 0.061 Uiso 1 1 calc R U . . .
H30C H -0.013574 0.635931 0.255591 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C14 1.7297(19) . ?
S1 C1 1.752(2) . ?
N2 C8 1.390(2) . ?
N2 C7 1.415(2) . ?
N2 C15 1.407(2) . ?
N1 C31 1.427(2) . ?
N1 C20 1.397(2) . ?
N1 C19 1.409(2) . ?
C8 C13 1.410(2) . ?
C8 C9 1.400(3) . ?
C26 C15 1.424(2) . ?
C26 C19 1.429(2) . ?
C26 B1 1.542(3) . ?
C23 C24 1.398(3) . ?
C23 C22 1.402(3) . ?
C23 C27 1.542(2) . ?
C13 C12 1.394(3) . ?
C13 C14 1.430(3) . ?
C25 C24 1.413(2) . ?
C25 C20 1.401(2) . ?
C25 B1 1.537(3) . ?
C9 C10 1.406(2) . ?
C9 B1 1.551(3) . ?
C24 H24 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.389(2) . ?
C21 C36 1.445(2) . ?
C21 C20 1.400(3) . ?
C7 C14 1.376(3) . ?
C7 C6 1.443(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C11 C10 1.393(3) . ?
C31 C36 1.407(2) . ?
C31 C32 1.400(2) . ?
C12 H12 0.9500 . ?
C34 C35 1.388(2) . ?
C34 C33 1.403(3) . ?
C34 C37 1.530(3) . ?
C10 H10 0.9500 . ?
C36 C35 1.396(2) . ?
C35 H35 0.9500 . ?
C15 C16 1.387(2) . ?
C27 C29 1.532(3) . ?
C27 C28 1.531(3) . ?
C27 C30 1.526(3) . ?
C19 C18 1.394(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(3) . ?
C17 C18 1.378(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.378(3) . ?
C16 H16 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.407(3) . ?
C5 C4 1.379(3) . ?
C18 H18 0.9500 . ?
C1 C6 1.415(3) . ?
C1 C2 1.395(3) . ?
C32 H32 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.388(3) . ?
C37 C39 1.536(3) . ?
C37 C38 1.537(3) . ?
C37 C40 1.530(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.379(3) . ?
C2 H2 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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
C14 S1 C1 89.97(9) . . ?
C8 N2 C7 107.17(14) . . ?
C8 N2 C15 122.22(15) . . ?
C15 N2 C7 129.81(15) . . ?
C20 N1 C31 107.37(14) . . ?
C20 N1 C19 121.92(15) . . ?
C19 N1 C31 130.66(15) . . ?
N2 C8 C13 109.86(16) . . ?
N2 C8 C9 125.24(16) . . ?
C9 C8 C13 124.90(16) . . ?
C15 C26 C19 115.76(16) . . ?
C15 C26 B1 121.29(16) . . ?
C19 C26 B1 122.79(16) . . ?
C24 C23 C22 118.21(16) . . ?
C24 C23 C27 119.83(16) . . ?
C22 C23 C27 121.90(16) . . ?
C8 C13 C14 105.28(15) . . ?
C12 C13 C8 118.60(17) . . ?
C12 C13 C14 136.08(18) . . ?
C24 C25 B1 129.90(16) . . ?
C20 C25 C24 114.15(16) . . ?
C20 C25 B1 115.95(16) . . ?
C8 C9 C10 113.90(16) . . ?
C8 C9 B1 116.06(16) . . ?
C10 C9 B1 130.04(17) . . ?
C23 C24 C25 124.46(16) . . ?
C23 C24 H24 117.8 . . ?
C25 C24 H24 117.8 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 119.94(17) . . ?
C21 C22 H22 120.0 . . ?
C22 C21 C36 133.41(17) . . ?
C22 C21 C20 119.66(16) . . ?
C20 C21 C36 106.90(15) . . ?
N2 C7 C6 137.41(17) . . ?
C14 C7 N2 108.22(16) . . ?
C14 C7 C6 113.48(16) . . ?
C12 C11 H11 119.1 . . ?
C12 C11 C10 121.71(17) . . ?
C10 C11 H11 119.1 . . ?
C36 C31 N1 108.24(15) . . ?
C32 C31 N1 132.81(16) . . ?
C32 C31 C36 118.93(16) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 C13 118.23(17) . . ?
C11 C12 H12 120.9 . . ?
C35 C34 C33 117.20(17) . . ?
C35 C34 C37 123.69(16) . . ?
C33 C34 C37 119.11(16) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 C9 122.61(17) . . ?
C11 C10 H10 118.7 . . ?
C31 C36 C21 107.52(16) . . ?
C35 C36 C21 131.25(16) . . ?
C35 C36 C31 121.17(16) . . ?
N1 C20 C25 126.50(16) . . ?
N1 C20 C21 109.89(15) . . ?
C21 C20 C25 123.54(16) . . ?
C13 C14 S1 137.09(15) . . ?
C7 C14 S1 113.32(14) . . ?
C7 C14 C13 109.26(16) . . ?
C34 C35 C36 120.43(16) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
N2 C15 C26 118.18(16) . . ?
C16 C15 N2 119.43(16) . . ?
C16 C15 C26 122.33(16) . . ?
C29 C27 C23 108.70(15) . . ?
C28 C27 C23 111.08(16) . . ?
C28 C27 C29 108.15(16) . . ?
C30 C27 C23 112.32(15) . . ?
C30 C27 C29 107.98(17) . . ?
C30 C27 C28 108.48(17) . . ?
N1 C19 C26 117.58(16) . . ?
C18 C19 N1 121.13(16) . . ?
C18 C19 C26 121.28(17) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C16 121.81(18) . . ?
C34 C33 H33 118.1 . . ?
C32 C33 C34 123.84(17) . . ?
C32 C33 H33 118.1 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.52(17) . . ?
C17 C16 H16 120.7 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.02(19) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.40(17) . . ?
C17 C18 H18 120.3 . . ?
C6 C1 S1 113.55(14) . . ?
C2 C1 S1 124.36(16) . . ?
C2 C1 C6 121.91(18) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 C31 118.43(17) . . ?
C33 C32 H32 120.8 . . ?
C5 C6 C7 133.20(17) . . ?
C5 C6 C1 117.34(17) . . ?
C1 C6 C7 109.08(16) . . ?
C5 C4 H4 119.3 . . ?
C5 C4 C3 121.45(19) . . ?
C3 C4 H4 119.3 . . ?
C34 C37 C39 109.66(15) . . ?
C34 C37 C38 109.39(16) . . ?
C39 C37 C38 108.95(16) . . ?
C40 C37 C34 112.16(15) . . ?
C40 C37 C39 108.11(17) . . ?
C40 C37 C38 108.51(16) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.26(18) . . ?
C2 C3 H3 119.9 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.75(19) . . ?
C3 C2 H2 120.6 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 B1 C9 115.66(16) . . ?
C25 B1 C26 115.19(16) . . ?
C25 B1 C9 129.09(16) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C6 C7 5.0(2) . . . . ?
S1 C1 C6 C5 -168.90(14) . . . . ?
S1 C1 C2 C3 170.78(15) . . . . ?
N2 C8 C13 C12 -178.06(15) . . . . ?
N2 C8 C13 C14 0.13(19) . . . . ?
N2 C8 C9 C10 177.30(16) . . . . ?
N2 C8 C9 B1 -3.0(3) . . . . ?
N2 C7 C14 S1 179.20(12) . . . . ?
N2 C7 C14 C13 4.7(2) . . . . ?
N2 C7 C6 C5 -3.2(4) . . . . ?
N2 C7 C6 C1 -175.7(2) . . . . ?
N2 C15 C16 C17 172.84(16) . . . . ?
N1 C31 C36 C21 1.98(19) . . . . ?
N1 C31 C36 C35 179.51(16) . . . . ?
N1 C31 C32 C33 -178.73(18) . . . . ?
N1 C19 C18 C17 171.44(17) . . . . ?
C8 N2 C7 C14 -4.54(19) . . . . ?
C8 N2 C7 C6 163.4(2) . . . . ?
C8 N2 C15 C26 -14.3(2) . . . . ?
C8 N2 C15 C16 162.95(16) . . . . ?
C8 C13 C12 C11 0.0(3) . . . . ?
C8 C13 C14 S1 -175.57(16) . . . . ?
C8 C13 C14 C7 -3.0(2) . . . . ?
C8 C9 C10 C11 1.7(3) . . . . ?
C8 C9 B1 C26 -2.6(2) . . . . ?
C8 C9 B1 C25 -179.87(17) . . . . ?
C26 C15 C16 C17 -10.1(3) . . . . ?
C26 C19 C18 C17 -7.5(3) . . . . ?
C23 C22 C21 C36 -176.30(18) . . . . ?
C23 C22 C21 C20 1.4(3) . . . . ?
C13 C8 C9 C10 -2.7(3) . . . . ?
C13 C8 C9 B1 176.99(16) . . . . ?
C9 C8 C13 C12 2.0(3) . . . . ?
C9 C8 C13 C14 -179.84(17) . . . . ?
C24 C23 C22 C21 0.1(3) . . . . ?
C24 C23 C27 C29 -61.8(2) . . . . ?
C24 C23 C27 C28 57.1(2) . . . . ?
C24 C23 C27 C30 178.77(17) . . . . ?
C24 C25 C20 N1 178.18(16) . . . . ?
C24 C25 C20 C21 1.3(2) . . . . ?
C24 C25 B1 C26 179.46(17) . . . . ?
C24 C25 B1 C9 -3.3(3) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C22 C23 C27 C29 115.47(19) . . . . ?
C22 C23 C27 C28 -125.65(19) . . . . ?
C22 C23 C27 C30 -3.9(2) . . . . ?
C22 C21 C36 C31 177.41(19) . . . . ?
C22 C21 C36 C35 0.2(3) . . . . ?
C22 C21 C20 N1 -179.50(15) . . . . ?
C22 C21 C20 C25 -2.2(3) . . . . ?
C21 C36 C35 C34 176.42(18) . . . . ?
C7 N2 C8 C13 2.67(19) . . . . ?
C7 N2 C8 C9 -177.35(17) . . . . ?
C7 N2 C15 C26 177.41(16) . . . . ?
C7 N2 C15 C16 -5.4(3) . . . . ?
C31 N1 C20 C25 -174.72(17) . . . . ?
C31 N1 C20 C21 2.50(19) . . . . ?
C31 N1 C19 C26 175.70(16) . . . . ?
C31 N1 C19 C18 -3.3(3) . . . . ?
C31 C36 C35 C34 -0.4(3) . . . . ?
C12 C13 C14 S1 2.2(4) . . . . ?
C12 C13 C14 C7 174.7(2) . . . . ?
C12 C11 C10 C9 0.1(3) . . . . ?
C34 C33 C32 C31 -0.2(3) . . . . ?
C10 C9 B1 C26 177.05(17) . . . . ?
C10 C9 B1 C25 -0.2(3) . . . . ?
C10 C11 C12 C13 -1.0(3) . . . . ?
C36 C21 C20 N1 -1.3(2) . . . . ?
C36 C21 C20 C25 176.04(16) . . . . ?
C36 C31 C32 C33 -0.7(3) . . . . ?
C20 N1 C31 C36 -2.76(19) . . . . ?
C20 N1 C31 C32 175.47(19) . . . . ?
C20 N1 C19 C26 -1.1(2) . . . . ?
C20 N1 C19 C18 179.93(16) . . . . ?
C20 C25 C24 C23 0.3(3) . . . . ?
C20 C25 B1 C26 -0.8(2) . . . . ?
C20 C25 B1 C9 176.46(17) . . . . ?
C20 C21 C36 C31 -0.5(2) . . . . ?
C20 C21 C36 C35 -177.66(18) . . . . ?
C14 S1 C1 C6 -0.60(15) . . . . ?
C14 S1 C1 C2 -175.71(18) . . . . ?
C14 C13 C12 C11 -177.5(2) . . . . ?
C14 C7 C6 C5 164.28(19) . . . . ?
C14 C7 C6 C1 -8.2(2) . . . . ?
C35 C34 C33 C32 0.8(3) . . . . ?
C35 C34 C37 C39 -122.88(19) . . . . ?
C35 C34 C37 C38 117.7(2) . . . . ?
C35 C34 C37 C40 -2.8(3) . . . . ?
C15 N2 C8 C13 -167.96(15) . . . . ?
C15 N2 C8 C9 12.0(3) . . . . ?
C15 N2 C7 C14 165.14(17) . . . . ?
C15 N2 C7 C6 -27.0(3) . . . . ?
C15 C26 C19 N1 -176.80(15) . . . . ?
C15 C26 C19 C18 2.2(3) . . . . ?
C15 C26 B1 C25 177.47(16) . . . . ?
C15 C26 B1 C9 -0.2(2) . . . . ?
C27 C23 C24 C25 176.38(16) . . . . ?
C27 C23 C22 C21 -177.19(16) . . . . ?
C19 N1 C31 C36 -179.91(17) . . . . ?
C19 N1 C31 C32 -1.7(3) . . . . ?
C19 N1 C20 C25 2.7(3) . . . . ?
C19 N1 C20 C21 179.95(15) . . . . ?
C19 C26 C15 N2 -176.16(15) . . . . ?
C19 C26 C15 C16 6.7(2) . . . . ?
C19 C26 B1 C25 2.3(2) . . . . ?
C19 C26 B1 C9 -175.38(16) . . . . ?
C33 C34 C35 C36 -0.4(3) . . . . ?
C33 C34 C37 C39 58.0(2) . . . . ?
C33 C34 C37 C38 -61.5(2) . . . . ?
C33 C34 C37 C40 178.10(17) . . . . ?
C16 C17 C18 C19 4.2(3) . . . . ?
C5 C4 C3 C2 2.3(3) . . . . ?
C18 C17 C16 C15 4.4(3) . . . . ?
C1 S1 C14 C13 168.1(2) . . . . ?
C1 S1 C14 C7 -4.28(15) . . . . ?
C32 C31 C36 C21 -176.53(16) . . . . ?
C32 C31 C36 C35 1.0(3) . . . . ?
C6 C7 C14 S1 8.1(2) . . . . ?
C6 C7 C14 C13 -166.40(15) . . . . ?
C6 C5 C4 C3 0.2(3) . . . . ?
C6 C1 C2 C3 -3.9(3) . . . . ?
C4 C5 C6 C7 -176.45(19) . . . . ?
C4 C5 C6 C1 -4.4(3) . . . . ?
C4 C3 C2 C1 -0.5(3) . . . . ?
C37 C34 C35 C36 -179.58(17) . . . . ?
C37 C34 C33 C32 179.97(18) . . . . ?
C2 C1 C6 C7 -179.79(17) . . . . ?
C2 C1 C6 C5 6.3(3) . . . . ?
B1 C26 C15 N2 8.3(2) . . . . ?
B1 C26 C15 C16 -168.82(16) . . . . ?
B1 C26 C19 N1 -1.4(3) . . . . ?
B1 C26 C19 C18 177.63(17) . . . . ?
B1 C25 C24 C23 -179.98(18) . . . . ?
B1 C25 C20 N1 -1.6(3) . . . . ?
B1 C25 C20 C21 -178.45(16) . . . . ?
B1 C9 C10 C11 -177.99(18) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_917bnfds_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2hcm3m
_database_code_depnum_ccdc_archive 'CCDC 2305070'
loop_
_audit_author_name
_audit_author_address
'Tongyuan Zhang'
;Suda University
China
;
_audit_update_record             
;
2023-11-01 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H17 B N2 S2'
_chemical_formula_weight         528.42

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   41.9104(11)
_cell_length_b                   3.82650(10)
_cell_length_c                   28.3354(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.432(2)
_cell_angle_gamma                90
_cell_volume                     4530.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.365
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0924
_exptl_absorpt_correction_T_max  0.2151
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22973
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.115
_diffrn_reflns_theta_max         63.732
_diffrn_reflns_theta_full        63.732
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             7244
_reflns_number_gt                6836
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.653
_reflns_Friedel_fraction_max     0.914
_reflns_Friedel_fraction_full    0.914

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+21.5641P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2492 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.116(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7244
_refine_ls_number_parameters     703
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1480
_refine_ls_wR_factor_gt          0.1464
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S2 S 0.45817(4) 0.2752(4) 0.20589(5) 0.0251(4) Uani 1 1 d . . . . .
S3 S 0.38909(4) -0.2216(4) 0.22054(5) 0.0260(4) Uani 1 1 d . . . . .
S4 S 0.36346(4) 0.8996(4) 0.63190(6) 0.0277(4) Uani 1 1 d . . . . .
S1 S 0.72553(4) 1.1971(4) 0.07930(6) 0.0280(4) Uani 1 1 d . . . . .
N1 N 0.64193(12) 0.9122(14) 0.11270(18) 0.0232(11) Uani 1 1 d . . . . .
N4 N 0.36754(13) 0.5383(15) 0.50537(19) 0.0247(12) Uani 1 1 d . . . . .
N3 N 0.37744(13) 0.1547(14) 0.34448(18) 0.0239(12) Uani 1 1 d . . . . .
N2 N 0.53755(12) 0.6302(14) 0.16468(18) 0.0232(12) Uani 1 1 d . . . . .
C50 C 0.36024(15) 0.3296(17) 0.3776(2) 0.0239(14) Uani 1 1 d . . . . .
C15 C 0.55637(15) 0.7952(17) 0.1327(2) 0.0239(14) Uani 1 1 d . . . . .
C20 C 0.60829(15) 0.9299(17) 0.1051(2) 0.0242(14) Uani 1 1 d . . . . .
C48 C 0.40972(15) 0.0695(17) 0.3540(2) 0.0241(14) Uani 1 1 d . . . . .
C60 C 0.40034(16) 0.5089(17) 0.5176(2) 0.0249(14) Uani 1 1 d . . . . .
C43 C 0.42183(15) -0.0720(18) 0.3132(2) 0.0246(14) Uani 1 1 d . . . . .
C19 C 0.59412(16) 1.0988(17) 0.0663(2) 0.0259(15) Uani 1 1 d . . . . .
H19 H 0.606783 1.194031 0.043086 0.031 Uiso 1 1 calc R U . . .
C5 C 0.47258(16) 0.6260(17) 0.0772(2) 0.0255(14) Uani 1 1 d . . . . .
H5 H 0.490136 0.704391 0.060695 0.031 Uiso 1 1 calc R U . . .
C29 C 0.66931(16) 1.0613(17) 0.0329(2) 0.0246(14) Uani 1 1 d . . . . .
C51 C 0.33122(15) 0.4898(17) 0.3640(2) 0.0234(14) Uani 1 1 d . . . . .
H51 H 0.322986 0.483203 0.331843 0.028 Uiso 1 1 calc R U . . .
C53 C 0.32538(15) 0.6687(17) 0.4445(2) 0.0227(13) Uani 1 1 d . . . . .
H53 H 0.313114 0.777444 0.467193 0.027 Uiso 1 1 calc R U . . .
C6 C 0.47734(15) 0.5402(16) 0.1258(2) 0.0230(14) Uani 1 1 d . . . . .
C14 C 0.55022(16) 0.5155(17) 0.2086(2) 0.0251(14) Uani 1 1 d . . . . .
C17 C 0.54208(16) 0.9826(17) 0.0941(2) 0.0234(14) Uani 1 1 d . . . . .
H17 H 0.519486 1.008907 0.090526 0.028 Uiso 1 1 calc R U . . .
C21 C 0.65716(16) 0.8544(17) 0.1578(2) 0.0248(14) Uani 1 1 d . . . . .
C34 C 0.70098(16) 1.1677(18) 0.0262(2) 0.0273(14) Uani 1 1 d . . . . .
C41 C 0.36860(16) 0.0499(17) 0.2967(2) 0.0234(14) Uani 1 1 d . . . . .
C33 C 0.71130(17) 1.2216(19) -0.0182(2) 0.0293(15) Uani 1 1 d . . . . .
H33 H 0.732347 1.304431 -0.021783 0.035 Uiso 1 1 calc R U . . .
C13 C 0.58278(16) 0.5243(18) 0.2249(2) 0.0251(14) Uani 1 1 d . . . . .
C16 C 0.59019(16) 0.7827(17) 0.1415(2) 0.0247(14) Uani 1 1 d . . . . .
C61 C 0.35333(15) 0.6708(18) 0.5459(2) 0.0261(14) Uani 1 1 d . . . . .
C59 C 0.40777(16) 0.6382(18) 0.5644(2) 0.0273(15) Uani 1 1 d . . . . .
C27 C 0.66568(16) 1.0275(17) 0.0829(2) 0.0252(14) Uani 1 1 d . . . . .
C2 C 0.42013(15) 0.3722(17) 0.1225(2) 0.0257(14) Uani 1 1 d . . . . .
H2 H 0.402493 0.281500 0.137724 0.031 Uiso 1 1 calc R U . . .
C26 C 0.68969(16) 0.9493(19) 0.1579(2) 0.0287(15) Uani 1 1 d . . . . .
C8 C 0.49731(14) 0.4050(17) 0.2037(2) 0.0234(14) Uani 1 1 d . . . . .
C62 C 0.37713(15) 0.7461(18) 0.5800(2) 0.0253(14) Uani 1 1 d . . . . .
C9 C 0.52579(15) 0.3824(17) 0.2350(2) 0.0230(14) Uani 1 1 d . . . . .
C1 C 0.45025(16) 0.4057(18) 0.1471(2) 0.0254(14) Uani 1 1 d . . . . .
C7 C 0.50419(16) 0.5472(17) 0.1607(2) 0.0244(14) Uani 1 1 d . . . . .
C11 C 0.56540(16) 0.2677(18) 0.2982(2) 0.0274(14) Uani 1 1 d . . . . .
H11 H 0.571105 0.183567 0.329241 0.033 Uiso 1 1 calc R U . . .
C40 C 0.33993(16) 0.0028(17) 0.2663(2) 0.0236(14) Uani 1 1 d . . . . .
C39 C 0.30678(15) 0.0334(18) 0.2715(2) 0.0267(15) Uani 1 1 d . . . . .
H39 H 0.299685 0.109137 0.300855 0.032 Uiso 1 1 calc R U . . .
C64 C 0.32157(16) 0.7039(17) 0.5616(2) 0.0246(14) Uani 1 1 d . . . . .
C58 C 0.43936(16) 0.6319(18) 0.5826(2) 0.0281(15) Uani 1 1 d . . . . .
H58 H 0.445205 0.715376 0.613606 0.034 Uiso 1 1 calc R U . . .
C52 C 0.31441(16) 0.6582(18) 0.3972(2) 0.0269(14) Uani 1 1 d . . . . .
H52 H 0.294784 0.770070 0.387296 0.032 Uiso 1 1 calc R U . . .
C3 C 0.41660(16) 0.4734(18) 0.0757(2) 0.0282(15) Uani 1 1 d . . . . .
H3 H 0.396246 0.458852 0.058610 0.034 Uiso 1 1 calc R U . . .
C18 C 0.56090(16) 1.1292(18) 0.0614(2) 0.0265(15) Uani 1 1 d . . . . .
H18 H 0.551025 1.252863 0.035150 0.032 Uiso 1 1 calc R U . . .
C12 C 0.58947(16) 0.3952(18) 0.2705(2) 0.0263(14) Uani 1 1 d . . . . .
H12 H 0.611043 0.393006 0.283559 0.032 Uiso 1 1 calc R U . . .
C38 C 0.28456(16) -0.0449(19) 0.2345(2) 0.0287(15) Uani 1 1 d . . . . .
H38 H 0.262435 -0.020019 0.238957 0.034 Uiso 1 1 calc R U . . .
C54 C 0.35449(15) 0.5177(17) 0.4578(2) 0.0237(14) Uani 1 1 d . . . . .
C49 C 0.37422(16) 0.3540(17) 0.4252(2) 0.0246(14) Uani 1 1 d . . . . .
C22 C 0.64243(16) 0.7253(19) 0.1968(2) 0.0277(14) Uani 1 1 d . . . . .
C10 C 0.53359(16) 0.2632(19) 0.2808(2) 0.0281(14) Uani 1 1 d . . . . .
H10 H 0.517452 0.180440 0.299755 0.034 Uiso 1 1 calc R U . . .
C56 C 0.45429(16) 0.3785(19) 0.5090(2) 0.0279(15) Uani 1 1 d . . . . .
H56 H 0.470845 0.292353 0.491064 0.033 Uiso 1 1 calc R U . . .
C44 C 0.45416(16) -0.1810(18) 0.3155(2) 0.0255(14) Uani 1 1 d . . . . .
H44 H 0.463315 -0.271328 0.288341 0.031 Uiso 1 1 calc R U . . .
C4 C 0.44288(17) 0.5971(19) 0.0536(2) 0.0302(16) Uani 1 1 d . . . . .
H4 H 0.440155 0.663353 0.021236 0.036 Uiso 1 1 calc R U . . .
C28 C 0.69384(16) 1.0697(17) 0.1110(2) 0.0263(15) Uani 1 1 d . . . . .
C32 C 0.65986(17) 1.0244(19) -0.0521(2) 0.0281(15) Uani 1 1 d . . . . .
H32 H 0.646191 0.968203 -0.079386 0.034 Uiso 1 1 calc R U . . .
C35 C 0.34854(16) -0.1330(17) 0.2216(2) 0.0265(15) Uani 1 1 d . . . . .
C42 C 0.39560(16) -0.0753(18) 0.2776(2) 0.0256(14) Uani 1 1 d . . . . .
C55 C 0.42267(16) 0.3760(17) 0.4882(2) 0.0250(14) Uani 1 1 d . . . . .
C36 C 0.32581(17) -0.209(2) 0.1851(2) 0.0309(15) Uani 1 1 d . . . . .
H36 H 0.332301 -0.296209 0.155964 0.037 Uiso 1 1 calc R U . . .
C23 C 0.66356(16) 0.679(2) 0.2375(2) 0.0297(15) Uani 1 1 d . . . . .
H23 H 0.655479 0.589753 0.265512 0.036 Uiso 1 1 calc R U . . .
C45 C 0.47213(16) -0.1516(18) 0.3587(2) 0.0273(15) Uani 1 1 d . . . . .
H45 H 0.493792 -0.227082 0.361029 0.033 Uiso 1 1 calc R U . . .
C47 C 0.42725(16) 0.1060(17) 0.3980(2) 0.0254(15) Uani 1 1 d . . . . .
C65 C 0.29091(16) 0.6108(18) 0.5419(3) 0.0299(16) Uani 1 1 d . . . . .
H65 H 0.288322 0.510765 0.511194 0.036 Uiso 1 1 calc R U . . .
C25 C 0.70956(16) 0.8979(19) 0.1992(2) 0.0302(15) Uani 1 1 d . . . . .
H25 H 0.731661 0.955413 0.200389 0.036 Uiso 1 1 calc R U . . .
C46 C 0.45945(15) -0.0162(17) 0.3984(2) 0.0248(14) Uani 1 1 d . . . . .
H46 H 0.472681 -0.003840 0.427155 0.030 Uiso 1 1 calc R U . . .
C37 C 0.29367(17) -0.1596(18) 0.1909(2) 0.0308(16) Uani 1 1 d . . . . .
H37 H 0.278034 -0.203054 0.165464 0.037 Uiso 1 1 calc R U . . .
C57 C 0.46240(16) 0.5011(18) 0.5545(2) 0.0288(15) Uani 1 1 d . . . . .
H57 H 0.484150 0.495395 0.566706 0.035 Uiso 1 1 calc R U . . .
C63 C 0.32415(16) 0.8433(16) 0.6080(2) 0.0282(15) Uani 1 1 d . . . . .
C30 C 0.64896(16) 0.9769(18) -0.0076(2) 0.0284(15) Uani 1 1 d . . . . .
H30 H 0.628051 0.888603 -0.004417 0.034 Uiso 1 1 calc R U . . .
C66 C 0.26443(17) 0.665(2) 0.5675(3) 0.0320(16) Uani 1 1 d . . . . .
H66 H 0.243892 0.593558 0.554579 0.038 Uiso 1 1 calc R U . . .
C24 C 0.69632(16) 0.762(2) 0.2379(2) 0.0325(16) Uani 1 1 d . . . . .
H24 H 0.709699 0.723006 0.265958 0.039 Uiso 1 1 calc R U . . .
C68 C 0.29727(17) 0.9159(19) 0.6329(2) 0.0310(16) Uani 1 1 d . . . . .
H68 H 0.299411 1.024632 0.663083 0.037 Uiso 1 1 calc R U . . .
C31 C 0.69057(16) 1.153(2) -0.0578(2) 0.0302(15) Uani 1 1 d . . . . .
H31 H 0.697221 1.194017 -0.088587 0.036 Uiso 1 1 calc R U . . .
C67 C 0.26749(18) 0.824(2) 0.6120(3) 0.0357(17) Uani 1 1 d . . . . .
H67 H 0.248893 0.869346 0.628120 0.043 Uiso 1 1 calc R U . . .
B1 B 0.60606(19) 0.666(2) 0.1895(3) 0.0276(17) Uani 1 1 d . . . . .
B2 B 0.40966(19) 0.263(2) 0.4380(3) 0.0269(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
S2 C8 1.720(6) . ?
S2 C1 1.746(7) . ?
S3 C42 1.714(7) . ?
S3 C35 1.736(7) . ?
S4 C62 1.722(6) . ?
S4 C63 1.746(7) . ?
S1 C28 1.729(7) . ?
S1 C34 1.759(7) . ?
N1 C21 1.402(8) . ?
N1 C20 1.411(8) . ?
N1 C27 1.425(8) . ?
N4 C60 1.396(9) . ?
N4 C54 1.416(8) . ?
N4 C61 1.426(8) . ?
N3 C48 1.398(9) . ?
N3 C50 1.398(8) . ?
N3 C41 1.433(8) . ?
N2 C14 1.387(8) . ?
N2 C15 1.398(8) . ?
N2 C7 1.430(8) . ?
C50 C51 1.390(9) . ?
C50 C49 1.430(9) . ?
C15 C17 1.401(9) . ?
C15 C16 1.421(9) . ?
C20 C19 1.369(9) . ?
C20 C16 1.443(9) . ?
C48 C47 1.404(9) . ?
C48 C43 1.405(9) . ?
C60 C55 1.397(9) . ?
C60 C59 1.425(9) . ?
C43 C44 1.415(9) . ?
C43 C42 1.434(9) . ?
C19 C18 1.393(10) . ?
C19 H19 0.9500 . ?
C5 C4 1.371(10) . ?
C5 C6 1.416(9) . ?
C5 H5 0.9500 . ?
C29 C30 1.414(10) . ?
C29 C34 1.415(9) . ?
C29 C27 1.441(9) . ?
C51 C52 1.377(9) . ?
C51 H51 0.9500 . ?
C53 C54 1.376(9) . ?
C53 C52 1.384(9) . ?
C53 H53 0.9500 . ?
C6 C1 1.422(9) . ?
C6 C7 1.440(10) . ?
C14 C13 1.406(10) . ?
C14 C9 1.408(9) . ?
C17 C18 1.382(9) . ?
C17 H17 0.9500 . ?
C21 C22 1.396(9) . ?
C21 C26 1.411(9) . ?
C34 C33 1.379(9) . ?
C41 C42 1.377(9) . ?
C41 C40 1.434(9) . ?
C33 C31 1.388(10) . ?
C33 H33 0.9500 . ?
C13 C12 1.393(9) . ?
C13 B1 1.550(10) . ?
C16 B1 1.532(10) . ?
C61 C62 1.366(9) . ?
C61 C64 1.441(9) . ?
C59 C58 1.383(10) . ?
C59 C62 1.450(9) . ?
C27 C28 1.381(10) . ?
C2 C3 1.377(10) . ?
C2 C1 1.400(9) . ?
C2 H2 0.9500 . ?
C26 C25 1.396(10) . ?
C26 C28 1.431(10) . ?
C8 C7 1.384(9) . ?
C8 C9 1.432(9) . ?
C9 C10 1.392(9) . ?
C11 C10 1.385(10) . ?
C11 C12 1.411(9) . ?
C11 H11 0.9500 . ?
C40 C39 1.413(9) . ?
C40 C35 1.441(9) . ?
C39 C38 1.380(9) . ?
C39 H39 0.9500 . ?
C64 C65 1.406(10) . ?
C64 C63 1.416(9) . ?
C58 C57 1.391(10) . ?
C58 H58 0.9500 . ?
C52 H52 0.9500 . ?
C3 C4 1.392(10) . ?
C3 H3 0.9500 . ?
C18 H18 0.9500 . ?
C12 H12 0.9500 . ?
C38 C37 1.393(10) . ?
C38 H38 0.9500 . ?
C54 C49 1.432(9) . ?
C49 B2 1.542(10) . ?
C22 C23 1.411(9) . ?
C22 B1 1.539(10) . ?
C10 H10 0.9500 . ?
C56 C57 1.390(10) . ?
C56 C55 1.408(9) . ?
C56 H56 0.9500 . ?
C44 C45 1.393(9) . ?
C44 H44 0.9500 . ?
C4 H4 0.9500 . ?
C32 C30 1.386(9) . ?
C32 C31 1.399(10) . ?
C32 H32 0.9500 . ?
C35 C36 1.382(9) . ?
C55 B2 1.544(10) . ?
C36 C37 1.383(10) . ?
C36 H36 0.9500 . ?
C23 C24 1.408(9) . ?
C23 H23 0.9500 . ?
C45 C46 1.382(9) . ?
C45 H45 0.9500 . ?
C47 C46 1.427(9) . ?
C47 B2 1.523(10) . ?
C65 C66 1.387(10) . ?
C65 H65 0.9500 . ?
C25 C24 1.368(10) . ?
C25 H25 0.9500 . ?
C46 H46 0.9500 . ?
C37 H37 0.9500 . ?
C57 H57 0.9500 . ?
C63 C68 1.402(9) . ?
C30 H30 0.9500 . ?
C66 C67 1.394(11) . ?
C66 H66 0.9500 . ?
C24 H24 0.9500 . ?
C68 C67 1.385(11) . ?
C68 H68 0.9500 . ?
C31 H31 0.9500 . ?
C67 H67 0.9500 . ?

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
C8 S2 C1 89.7(3) . . ?
C42 S3 C35 90.2(3) . . ?
C62 S4 C63 89.6(3) . . ?
C28 S1 C34 90.2(3) . . ?
C21 N1 C20 121.8(5) . . ?
C21 N1 C27 107.5(5) . . ?
C20 N1 C27 129.0(5) . . ?
C60 N4 C54 122.2(5) . . ?
C60 N4 C61 107.0(5) . . ?
C54 N4 C61 129.1(5) . . ?
C48 N3 C50 121.6(5) . . ?
C48 N3 C41 107.0(5) . . ?
C50 N3 C41 131.3(5) . . ?
C14 N2 C15 122.0(5) . . ?
C14 N2 C7 107.7(5) . . ?
C15 N2 C7 130.3(5) . . ?
C51 C50 N3 120.7(6) . . ?
C51 C50 C49 121.3(6) . . ?
N3 C50 C49 118.0(6) . . ?
N2 C15 C17 120.5(6) . . ?
N2 C15 C16 118.4(6) . . ?
C17 C15 C16 121.0(6) . . ?
C19 C20 N1 120.8(6) . . ?
C19 C20 C16 122.6(6) . . ?
N1 C20 C16 116.5(6) . . ?
N3 C48 C47 125.5(6) . . ?
N3 C48 C43 109.7(6) . . ?
C47 C48 C43 124.8(6) . . ?
N4 C60 C55 124.9(6) . . ?
N4 C60 C59 110.1(6) . . ?
C55 C60 C59 125.0(6) . . ?
C48 C43 C44 118.8(6) . . ?
C48 C43 C42 106.0(6) . . ?
C44 C43 C42 135.1(6) . . ?
C20 C19 C18 119.2(6) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C30 C29 C34 118.0(6) . . ?
C30 C29 C27 132.4(6) . . ?
C34 C29 C27 109.2(6) . . ?
C52 C51 C50 120.0(6) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C54 C53 C52 118.4(6) . . ?
C54 C53 H53 120.8 . . ?
C52 C53 H53 120.8 . . ?
C5 C6 C1 116.0(6) . . ?
C5 C6 C7 135.1(6) . . ?
C1 C6 C7 108.8(6) . . ?
N2 C14 C13 125.5(6) . . ?
N2 C14 C9 110.3(6) . . ?
C13 C14 C9 124.3(6) . . ?
C18 C17 C15 119.9(6) . . ?
C18 C17 H17 120.0 . . ?
C15 C17 H17 120.0 . . ?
C22 C21 N1 125.4(6) . . ?
C22 C21 C26 125.2(6) . . ?
N1 C21 C26 109.4(6) . . ?
C33 C34 C29 121.9(6) . . ?
C33 C34 S1 124.6(5) . . ?
C29 C34 S1 113.4(5) . . ?
C42 C41 N3 107.9(6) . . ?
C42 C41 C40 113.4(6) . . ?
N3 C41 C40 138.2(6) . . ?
C34 C33 C31 119.2(6) . . ?
C34 C33 H33 120.4 . . ?
C31 C33 H33 120.4 . . ?
C12 C13 C14 114.5(6) . . ?
C12 C13 B1 129.3(6) . . ?
C14 C13 B1 116.1(6) . . ?
C15 C16 C20 115.6(6) . . ?
C15 C16 B1 121.7(6) . . ?
C20 C16 B1 122.2(6) . . ?
C62 C61 N4 108.5(5) . . ?
C62 C61 C64 113.8(6) . . ?
N4 C61 C64 137.1(6) . . ?
C58 C59 C60 118.3(6) . . ?
C58 C59 C62 137.4(6) . . ?
C60 C59 C62 104.3(6) . . ?
C28 C27 N1 107.4(6) . . ?
C28 C27 C29 113.9(6) . . ?
N1 C27 C29 137.9(6) . . ?
C3 C2 C1 118.6(6) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C25 C26 C21 118.6(6) . . ?
C25 C26 C28 135.8(6) . . ?
C21 C26 C28 105.6(6) . . ?
C7 C8 C9 110.3(5) . . ?
C7 C8 S2 114.2(5) . . ?
C9 C8 S2 135.4(5) . . ?
C61 C62 C59 109.8(6) . . ?
C61 C62 S4 113.8(5) . . ?
C59 C62 S4 135.9(5) . . ?
C10 C9 C14 119.0(6) . . ?
C10 C9 C8 136.1(6) . . ?
C14 C9 C8 104.8(5) . . ?
C2 C1 C6 122.7(6) . . ?
C2 C1 S2 123.1(5) . . ?
C6 C1 S2 114.1(5) . . ?
C8 C7 N2 106.7(6) . . ?
C8 C7 C6 113.1(6) . . ?
N2 C7 C6 139.9(6) . . ?
C10 C11 C12 121.1(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C39 C40 C41 135.4(6) . . ?
C39 C40 C35 115.9(6) . . ?
C41 C40 C35 108.5(6) . . ?
C38 C39 C40 121.0(6) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C65 C64 C63 117.7(6) . . ?
C65 C64 C61 133.9(6) . . ?
C63 C64 C61 108.3(6) . . ?
C59 C58 C57 118.7(6) . . ?
C59 C58 H58 120.7 . . ?
C57 C58 H58 120.7 . . ?
C51 C52 C53 121.7(6) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C2 C3 C4 119.9(6) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C17 C18 C19 121.1(6) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C13 C12 C11 122.5(6) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C39 C38 C37 121.8(6) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C53 C54 N4 120.5(6) . . ?
C53 C54 C49 123.3(6) . . ?
N4 C54 C49 116.1(6) . . ?
C50 C49 C54 115.0(6) . . ?
C50 C49 B2 121.7(6) . . ?
C54 C49 B2 122.7(6) . . ?
C21 C22 C23 113.8(6) . . ?
C21 C22 B1 116.1(6) . . ?
C23 C22 B1 130.1(6) . . ?
C11 C10 C9 118.6(6) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C57 C56 C55 123.1(6) . . ?
C57 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?
C45 C44 C43 117.8(6) . . ?
C45 C44 H44 121.1 . . ?
C43 C44 H44 121.1 . . ?
C5 C4 C3 121.9(6) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C27 C28 C26 109.8(6) . . ?
C27 C28 S1 113.0(5) . . ?
C26 C28 S1 136.6(5) . . ?
C30 C32 C31 121.4(6) . . ?
C30 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C36 C35 C40 121.9(6) . . ?
C36 C35 S3 124.4(5) . . ?
C40 C35 S3 113.5(5) . . ?
C41 C42 C43 109.3(6) . . ?
C41 C42 S3 114.1(5) . . ?
C43 C42 S3 136.4(5) . . ?
C60 C55 C56 113.5(6) . . ?
C60 C55 B2 116.5(6) . . ?
C56 C55 B2 129.9(6) . . ?
C37 C36 C35 120.3(6) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C24 C23 C22 121.8(6) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C46 C45 C44 122.1(6) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C48 C47 C46 113.9(6) . . ?
C48 C47 B2 116.8(6) . . ?
C46 C47 B2 129.4(6) . . ?
C66 C65 C64 119.9(7) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C24 C25 C26 118.1(6) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C45 C46 C47 122.6(6) . . ?
C45 C46 H46 118.7 . . ?
C47 C46 H46 118.7 . . ?
C36 C37 C38 119.0(6) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C56 C57 C58 121.4(6) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
C68 C63 C64 122.3(7) . . ?
C68 C63 S4 123.5(5) . . ?
C64 C63 S4 114.1(5) . . ?
C32 C30 C29 119.2(6) . . ?
C32 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C65 C66 C67 121.1(7) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 H66 119.5 . . ?
C25 C24 C23 122.4(6) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C67 C68 C63 117.9(7) . . ?
C67 C68 H68 121.1 . . ?
C63 C68 H68 121.1 . . ?
C33 C31 C32 119.9(6) . . ?
C33 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C68 C67 C66 120.9(7) . . ?
C68 C67 H67 119.5 . . ?
C66 C67 H67 119.5 . . ?
C16 B1 C22 115.7(6) . . ?
C16 B1 C13 115.1(6) . . ?
C22 B1 C13 129.1(6) . . ?
C47 B2 C49 115.2(6) . . ?
C47 B2 C55 129.7(6) . . ?
C49 B2 C55 114.8(6) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C48 N3 C50 C51 163.5(6) . . . . ?
C41 N3 C50 C51 -12.0(10) . . . . ?
C48 N3 C50 C49 -13.2(9) . . . . ?
C41 N3 C50 C49 171.3(6) . . . . ?
C14 N2 C15 C17 -164.3(6) . . . . ?
C7 N2 C15 C17 15.6(10) . . . . ?
C14 N2 C15 C16 12.6(9) . . . . ?
C7 N2 C15 C16 -167.5(6) . . . . ?
C21 N1 C20 C19 157.6(6) . . . . ?
C27 N1 C20 C19 -5.4(10) . . . . ?
C21 N1 C20 C16 -18.5(9) . . . . ?
C27 N1 C20 C16 178.5(6) . . . . ?
C50 N3 C48 C47 8.2(10) . . . . ?
C41 N3 C48 C47 -175.3(6) . . . . ?
C50 N3 C48 C43 -174.1(6) . . . . ?
C41 N3 C48 C43 2.4(7) . . . . ?
C54 N4 C60 C55 -16.2(10) . . . . ?
C61 N4 C60 C55 177.5(6) . . . . ?
C54 N4 C60 C59 163.1(6) . . . . ?
C61 N4 C60 C59 -3.2(7) . . . . ?
N3 C48 C43 C44 -179.1(6) . . . . ?
C47 C48 C43 C44 -1.4(10) . . . . ?
N3 C48 C43 C42 -0.6(7) . . . . ?
C47 C48 C43 C42 177.2(6) . . . . ?
N1 C20 C19 C18 -176.2(6) . . . . ?
C16 C20 C19 C18 -0.4(10) . . . . ?
N3 C50 C51 C52 179.4(6) . . . . ?
C49 C50 C51 C52 -4.0(10) . . . . ?
C4 C5 C6 C1 3.6(9) . . . . ?
C4 C5 C6 C7 -178.3(7) . . . . ?
C15 N2 C14 C13 -5.1(10) . . . . ?
C7 N2 C14 C13 175.0(6) . . . . ?
C15 N2 C14 C9 175.8(6) . . . . ?
C7 N2 C14 C9 -4.2(7) . . . . ?
N2 C15 C17 C18 -176.7(6) . . . . ?
C16 C15 C17 C18 6.5(9) . . . . ?
C20 N1 C21 C22 16.6(10) . . . . ?
C27 N1 C21 C22 -177.2(6) . . . . ?
C20 N1 C21 C26 -163.0(6) . . . . ?
C27 N1 C21 C26 3.3(7) . . . . ?
C30 C29 C34 C33 6.1(10) . . . . ?
C27 C29 C34 C33 -179.9(7) . . . . ?
C30 C29 C34 S1 -170.4(5) . . . . ?
C27 C29 C34 S1 3.6(7) . . . . ?
C28 S1 C34 C33 -176.7(7) . . . . ?
C28 S1 C34 C29 -0.2(6) . . . . ?
C48 N3 C41 C42 -3.4(7) . . . . ?
C50 N3 C41 C42 172.6(6) . . . . ?
C48 N3 C41 C40 167.3(8) . . . . ?
C50 N3 C41 C40 -16.6(13) . . . . ?
C29 C34 C33 C31 -3.2(11) . . . . ?
S1 C34 C33 C31 172.9(6) . . . . ?
N2 C14 C13 C12 179.7(6) . . . . ?
C9 C14 C13 C12 -1.3(10) . . . . ?
N2 C14 C13 B1 -1.8(10) . . . . ?
C9 C14 C13 B1 177.2(6) . . . . ?
N2 C15 C16 C20 174.6(6) . . . . ?
C17 C15 C16 C20 -8.5(9) . . . . ?
N2 C15 C16 B1 -13.3(9) . . . . ?
C17 C15 C16 B1 163.6(6) . . . . ?
C19 C20 C16 C15 5.6(9) . . . . ?
N1 C20 C16 C15 -178.5(6) . . . . ?
C19 C20 C16 B1 -166.5(6) . . . . ?
N1 C20 C16 B1 9.4(9) . . . . ?
C60 N4 C61 C62 4.9(7) . . . . ?
C54 N4 C61 C62 -160.2(6) . . . . ?
C60 N4 C61 C64 -165.8(8) . . . . ?
C54 N4 C61 C64 29.1(13) . . . . ?
N4 C60 C59 C58 -179.6(6) . . . . ?
C55 C60 C59 C58 -0.3(11) . . . . ?
N4 C60 C59 C62 0.5(8) . . . . ?
C55 C60 C59 C62 179.8(6) . . . . ?
C21 N1 C27 C28 -5.6(7) . . . . ?
C20 N1 C27 C28 159.3(6) . . . . ?
C21 N1 C27 C29 163.2(8) . . . . ?
C20 N1 C27 C29 -31.9(12) . . . . ?
C30 C29 C27 C28 166.5(7) . . . . ?
C34 C29 C27 C28 -6.2(8) . . . . ?
C30 C29 C27 N1 -1.8(14) . . . . ?
C34 C29 C27 N1 -174.6(7) . . . . ?
C22 C21 C26 C25 3.1(11) . . . . ?
N1 C21 C26 C25 -177.4(6) . . . . ?
C22 C21 C26 C28 -179.3(6) . . . . ?
N1 C21 C26 C28 0.3(8) . . . . ?
C1 S2 C8 C7 1.1(6) . . . . ?
C1 S2 C8 C9 -174.0(7) . . . . ?
N4 C61 C62 C59 -4.7(8) . . . . ?
C64 C61 C62 C59 168.4(6) . . . . ?
N4 C61 C62 S4 -178.5(5) . . . . ?
C64 C61 C62 S4 -5.4(8) . . . . ?
C58 C59 C62 C61 -177.3(8) . . . . ?
C60 C59 C62 C61 2.6(8) . . . . ?
C58 C59 C62 S4 -5.4(15) . . . . ?
C60 C59 C62 S4 174.5(6) . . . . ?
C63 S4 C62 C61 2.5(6) . . . . ?
C63 S4 C62 C59 -169.1(8) . . . . ?
N2 C14 C9 C10 -178.2(6) . . . . ?
C13 C14 C9 C10 2.7(10) . . . . ?
N2 C14 C9 C8 2.8(7) . . . . ?
C13 C14 C9 C8 -176.3(6) . . . . ?
C7 C8 C9 C10 -179.1(7) . . . . ?
S2 C8 C9 C10 -4.0(13) . . . . ?
C7 C8 C9 C14 -0.4(8) . . . . ?
S2 C8 C9 C14 174.8(6) . . . . ?
C3 C2 C1 C6 0.1(10) . . . . ?
C3 C2 C1 S2 -178.1(5) . . . . ?
C5 C6 C1 C2 -2.6(9) . . . . ?
C7 C6 C1 C2 178.8(6) . . . . ?
C5 C6 C1 S2 175.7(5) . . . . ?
C7 C6 C1 S2 -3.0(7) . . . . ?
C8 S2 C1 C2 179.5(6) . . . . ?
C8 S2 C1 C6 1.2(5) . . . . ?
C9 C8 C7 N2 -2.1(7) . . . . ?
S2 C8 C7 N2 -178.3(4) . . . . ?
C9 C8 C7 C6 173.3(5) . . . . ?
S2 C8 C7 C6 -3.0(8) . . . . ?
C14 N2 C7 C8 3.8(7) . . . . ?
C15 N2 C7 C8 -176.2(6) . . . . ?
C14 N2 C7 C6 -169.5(8) . . . . ?
C15 N2 C7 C6 10.5(13) . . . . ?
C5 C6 C7 C8 -174.5(7) . . . . ?
C1 C6 C7 C8 3.7(8) . . . . ?
C5 C6 C7 N2 -1.5(14) . . . . ?
C1 C6 C7 N2 176.8(8) . . . . ?
C42 C41 C40 C39 168.5(7) . . . . ?
N3 C41 C40 C39 -2.0(14) . . . . ?
C42 C41 C40 C35 -6.0(8) . . . . ?
N3 C41 C40 C35 -176.4(7) . . . . ?
C41 C40 C39 C38 -177.6(7) . . . . ?
C35 C40 C39 C38 -3.5(10) . . . . ?
C62 C61 C64 C65 -169.8(7) . . . . ?
N4 C61 C64 C65 0.5(14) . . . . ?
C62 C61 C64 C63 6.0(8) . . . . ?
N4 C61 C64 C63 176.3(7) . . . . ?
C60 C59 C58 C57 0.2(10) . . . . ?
C62 C59 C58 C57 -180.0(8) . . . . ?
C50 C51 C52 C53 -1.0(10) . . . . ?
C54 C53 C52 C51 2.6(10) . . . . ?
C1 C2 C3 C4 1.7(10) . . . . ?
C15 C17 C18 C19 -1.0(10) . . . . ?
C20 C19 C18 C17 -2.1(10) . . . . ?
C14 C13 C12 C11 -0.3(10) . . . . ?
B1 C13 C12 C11 -178.5(7) . . . . ?
C10 C11 C12 C13 0.4(11) . . . . ?
C40 C39 C38 C37 0.5(11) . . . . ?
C52 C53 C54 N4 176.5(6) . . . . ?
C52 C53 C54 C49 0.8(10) . . . . ?
C60 N4 C54 C53 -156.1(6) . . . . ?
C61 N4 C54 C53 7.0(10) . . . . ?
C60 N4 C54 C49 19.9(9) . . . . ?
C61 N4 C54 C49 -177.0(6) . . . . ?
C51 C50 C49 C54 6.9(9) . . . . ?
N3 C50 C49 C54 -176.4(6) . . . . ?
C51 C50 C49 B2 -164.0(6) . . . . ?
N3 C50 C49 B2 12.7(9) . . . . ?
C53 C54 C49 C50 -5.4(10) . . . . ?
N4 C54 C49 C50 178.7(5) . . . . ?
C53 C54 C49 B2 165.4(6) . . . . ?
N4 C54 C49 B2 -10.5(9) . . . . ?
N1 C21 C22 C23 177.7(6) . . . . ?
C26 C21 C22 C23 -2.8(10) . . . . ?
N1 C21 C22 B1 -4.0(10) . . . . ?
C26 C21 C22 B1 175.5(7) . . . . ?
C12 C11 C10 C9 1.0(10) . . . . ?
C14 C9 C10 C11 -2.4(10) . . . . ?
C8 C9 C10 C11 176.2(7) . . . . ?
C48 C43 C44 C45 1.9(10) . . . . ?
C42 C43 C44 C45 -176.1(7) . . . . ?
C6 C5 C4 C3 -2.0(10) . . . . ?
C2 C3 C4 C5 -0.8(11) . . . . ?
N1 C27 C28 C26 5.9(7) . . . . ?
C29 C27 C28 C26 -165.9(6) . . . . ?
N1 C27 C28 S1 178.1(4) . . . . ?
C29 C27 C28 S1 6.3(7) . . . . ?
C25 C26 C28 C27 173.1(8) . . . . ?
C21 C26 C28 C27 -3.9(8) . . . . ?
C25 C26 C28 S1 3.6(14) . . . . ?
C21 C26 C28 S1 -173.4(6) . . . . ?
C34 S1 C28 C27 -3.4(5) . . . . ?
C34 S1 C28 C26 165.9(8) . . . . ?
C39 C40 C35 C36 3.6(9) . . . . ?
C41 C40 C35 C36 179.2(6) . . . . ?
C39 C40 C35 S3 -171.5(5) . . . . ?
C41 C40 C35 S3 4.2(7) . . . . ?
C42 S3 C35 C36 -176.1(6) . . . . ?
C42 S3 C35 C40 -1.2(5) . . . . ?
N3 C41 C42 C43 3.1(8) . . . . ?
C40 C41 C42 C43 -170.2(6) . . . . ?
N3 C41 C42 S3 178.7(4) . . . . ?
C40 C41 C42 S3 5.4(8) . . . . ?
C48 C43 C42 C41 -1.6(8) . . . . ?
C44 C43 C42 C41 176.5(7) . . . . ?
C48 C43 C42 S3 -175.8(6) . . . . ?
C44 C43 C42 S3 2.4(13) . . . . ?
C35 S3 C42 C41 -2.4(6) . . . . ?
C35 S3 C42 C43 171.5(8) . . . . ?
N4 C60 C55 C56 179.4(6) . . . . ?
C59 C60 C55 C56 0.2(10) . . . . ?
N4 C60 C55 B2 1.5(10) . . . . ?
C59 C60 C55 B2 -177.7(6) . . . . ?
C57 C56 C55 C60 0.1(10) . . . . ?
C57 C56 C55 B2 177.6(7) . . . . ?
C40 C35 C36 C37 -0.7(10) . . . . ?
S3 C35 C36 C37 173.8(6) . . . . ?
C21 C22 C23 C24 0.7(10) . . . . ?
B1 C22 C23 C24 -177.3(7) . . . . ?
C43 C44 C45 C46 -1.0(10) . . . . ?
N3 C48 C47 C46 177.2(6) . . . . ?
C43 C48 C47 C46 -0.2(10) . . . . ?
N3 C48 C47 B2 -2.1(10) . . . . ?
C43 C48 C47 B2 -179.5(6) . . . . ?
C63 C64 C65 C66 1.7(10) . . . . ?
C61 C64 C65 C66 177.1(7) . . . . ?
C21 C26 C25 C24 -1.0(10) . . . . ?
C28 C26 C25 C24 -177.7(8) . . . . ?
C44 C45 C46 C47 -0.6(10) . . . . ?
C48 C47 C46 C45 1.1(9) . . . . ?
B2 C47 C46 C45 -179.7(7) . . . . ?
C35 C36 C37 C38 -2.5(10) . . . . ?
C39 C38 C37 C36 2.6(11) . . . . ?
C55 C56 C57 C58 -0.2(11) . . . . ?
C59 C58 C57 C56 0.1(11) . . . . ?
C65 C64 C63 C68 -5.2(10) . . . . ?
C61 C64 C63 C68 178.3(6) . . . . ?
C65 C64 C63 S4 172.5(5) . . . . ?
C61 C64 C63 S4 -4.1(7) . . . . ?
C62 S4 C63 C68 178.7(6) . . . . ?
C62 S4 C63 C64 1.1(5) . . . . ?
C31 C32 C30 C29 0.1(11) . . . . ?
C34 C29 C30 C32 -4.5(10) . . . . ?
C27 C29 C30 C32 -176.8(7) . . . . ?
C64 C65 C66 C67 2.4(11) . . . . ?
C26 C25 C24 C23 -1.0(11) . . . . ?
C22 C23 C24 C25 1.1(12) . . . . ?
C64 C63 C68 C67 4.5(10) . . . . ?
S4 C63 C68 C67 -172.9(6) . . . . ?
C34 C33 C31 C32 -1.3(11) . . . . ?
C30 C32 C31 C33 2.9(11) . . . . ?
C63 C68 C67 C66 -0.2(11) . . . . ?
C65 C66 C67 C68 -3.2(11) . . . . ?
C15 C16 B1 C22 -169.8(6) . . . . ?
C20 C16 B1 C22 1.8(10) . . . . ?
C15 C16 B1 C13 6.6(9) . . . . ?
C20 C16 B1 C13 178.2(6) . . . . ?
C21 C22 B1 C16 -4.7(9) . . . . ?
C23 C22 B1 C16 173.3(7) . . . . ?
C21 C22 B1 C13 179.5(7) . . . . ?
C23 C22 B1 C13 -2.5(13) . . . . ?
C12 C13 B1 C16 179.2(7) . . . . ?
C14 C13 B1 C16 0.9(9) . . . . ?
C12 C13 B1 C22 -5.0(12) . . . . ?
C14 C13 B1 C22 176.8(7) . . . . ?
C48 C47 B2 C49 1.4(9) . . . . ?
C46 C47 B2 C49 -177.8(6) . . . . ?
C48 C47 B2 C55 -172.3(7) . . . . ?
C46 C47 B2 C55 8.6(12) . . . . ?
C50 C49 B2 C47 -6.9(9) . . . . ?
C54 C49 B2 C47 -177.2(6) . . . . ?
C50 C49 B2 C55 167.7(6) . . . . ?
C54 C49 B2 C55 -2.5(9) . . . . ?
C60 C55 B2 C47 -179.2(7) . . . . ?
C56 C55 B2 C47 3.4(12) . . . . ?
C60 C55 B2 C49 7.1(9) . . . . ?
C56 C55 B2 C49 -170.4(7) . . . . ?

_refine_diff_density_max         0.539
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.078



