# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_mo_200530a_a
_database_code_depnum_ccdc_archive 'CCDC 2039183'
loop_
_audit_author_name
_audit_author_address
'Shu-Ting Guo'
;Fudan University
China
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H17 B10 N S'
_chemical_formula_weight         267.38

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   7.1017(5)
_cell_length_b                   8.7972(6)
_cell_length_c                   23.5265(17)
_cell_angle_alpha                90
_cell_angle_beta                 95.855(3)
_cell_angle_gamma                90
_cell_volume                     1462.15(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6171
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      26.92

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.197
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25994
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.473
_diffrn_reflns_theta_max         27.139
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3235
_reflns_number_gt                2635
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0484P)²+0.6971P] 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_number_reflns         3235
_refine_ls_number_parameters     182
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1163
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.043
_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
S1 S 0.82659(6) 0.47204(5) 0.33778(2) 0.02719(14) Uani 1 1 d . . . . .
N1 N 0.4797(2) 0.40092(18) 0.36059(7) 0.0343(4) Uani 1 1 d . . . . .
C1 C 0.8553(2) 0.66990(18) 0.35225(6) 0.0208(3) Uani 1 1 d . . . . .
C2 C 0.7081(2) 0.79616(19) 0.31498(7) 0.0217(3) Uani 1 1 d . . . . .
B3 B 0.6978(3) 0.7724(2) 0.38740(8) 0.0248(4) Uani 1 1 d . . . . .
H3 H 0.573876 0.720991 0.406214 0.030 Uiso 1 1 calc R U . . .
B4 B 0.9356(3) 0.7420(2) 0.41729(8) 0.0285(4) Uani 1 1 d . . . . .
H4 H 0.969525 0.671724 0.456704 0.034 Uiso 1 1 calc R U . . .
B5 B 1.0811(3) 0.7389(2) 0.36026(9) 0.0264(4) Uani 1 1 d . . . . .
H5 H 1.211137 0.666297 0.361895 0.032 Uiso 1 1 calc R U . . .
B6 B 0.9330(3) 0.7681(2) 0.29550(8) 0.0229(4) Uani 1 1 d . . . . .
H6 H 0.962581 0.713425 0.254343 0.027 Uiso 1 1 calc R U . . .
B7 B 0.8320(3) 0.9518(2) 0.29787(8) 0.0252(4) Uani 1 1 d . . . . .
H7 H 0.797063 1.020842 0.258191 0.030 Uiso 1 1 calc R U . . .
B8 B 0.6867(3) 0.9550(2) 0.35472(9) 0.0288(4) Uani 1 1 d . . . . .
H8 H 0.555557 1.026355 0.352771 0.035 Uiso 1 1 calc R U . . .
B9 B 0.8328(3) 0.9240(2) 0.41979(9) 0.0321(5) Uani 1 1 d . . . . .
H9 H 0.798738 0.975177 0.461124 0.039 Uiso 1 1 calc R U . . .
B10 B 1.0705(3) 0.9043(2) 0.40249(9) 0.0319(5) Uani 1 1 d . . . . .
H10 H 1.194149 0.943345 0.432261 0.038 Uiso 1 1 calc R U . . .
B11 B 1.0692(3) 0.9191(2) 0.32702(9) 0.0263(4) Uani 1 1 d . . . . .
H11 H 1.192293 0.966915 0.306699 0.032 Uiso 1 1 calc R U . . .
B12 B 0.9167(3) 1.0357(2) 0.36406(9) 0.0293(4) Uani 1 1 d . . . . .
H12 H 0.938840 1.161317 0.368567 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6573(2) 0.41070(18) 0.38438(7) 0.0242(4) Uani 1 1 d . . . . .
C4 C 0.7163(3) 0.3660(2) 0.43941(8) 0.0350(4) Uani 1 1 d . . . . .
H4A H 0.845259 0.374786 0.454320 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5829(3) 0.3081(3) 0.47233(9) 0.0473(5) Uani 1 1 d . . . . .
H5A H 0.618331 0.277164 0.510613 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3995(3) 0.2960(2) 0.44908(10) 0.0469(5) Uani 1 1 d . . . . .
H6A H 0.305236 0.255757 0.470754 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3536(3) 0.3432(3) 0.39353(10) 0.0452(5) Uani 1 1 d . . . . .
H7A H 0.225623 0.334440 0.377670 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5460(2) 0.7330(2) 0.27550(8) 0.0321(4) Uani 1 1 d D . . . .
H8A H 0.426101 0.772150 0.286747 0.048 Uiso 1 1 calc DR U . . .
H8B H 0.546557 0.621753 0.277964 0.048 Uiso 1 1 calc DR U . . .
H8C H 0.560252 0.763934 0.236153 0.048 Uiso 1 1 calc DR 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 C1 1.7813(16) . ?
S1 C3 1.7910(17) . ?
N1 C3 1.329(2) . ?
N1 C7 1.342(3) . ?
C1 B4 1.700(2) . ?
C1 C2 1.706(2) . ?
C1 B5 1.707(2) . ?
C1 B3 1.714(2) . ?
C1 B6 1.727(2) . ?
C2 C8 1.509(2) . ?
C2 B8 1.697(3) . ?
C2 B7 1.698(2) . ?
C2 B6 1.724(2) . ?
C2 B3 1.726(2) . ?
B3 B9 1.769(3) . ?
B3 B8 1.779(3) . ?
B3 B4 1.782(3) . ?
B3 H3 1.1200 . ?
B4 B9 1.764(3) . ?
B4 B10 1.774(3) . ?
B4 B5 1.775(3) . ?
B4 H4 1.1200 . ?
B5 B11 1.766(3) . ?
B5 B10 1.768(3) . ?
B5 B6 1.780(3) . ?
B5 H5 1.1200 . ?
B6 B11 1.762(3) . ?
B6 B7 1.771(3) . ?
B6 H6 1.1200 . ?
B7 B8 1.771(3) . ?
B7 B12 1.772(3) . ?
B7 B11 1.776(3) . ?
B7 H7 1.1200 . ?
B8 B12 1.774(3) . ?
B8 B9 1.780(3) . ?
B8 H8 1.1200 . ?
B9 B10 1.785(3) . ?
B9 B12 1.788(3) . ?
B9 H9 1.1200 . ?
B10 B12 1.773(3) . ?
B10 B11 1.780(3) . ?
B10 H10 1.1200 . ?
B11 B12 1.783(3) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C3 C4 1.377(2) . ?
C4 C5 1.381(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.365(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.378(3) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
C1 S1 C3 104.38(7) . . ?
C3 N1 C7 116.19(17) . . ?
B4 C1 C2 110.58(13) . . ?
B4 C1 B5 62.80(11) . . ?
C2 C1 B5 110.18(12) . . ?
B4 C1 B3 62.93(11) . . ?
C2 C1 B3 60.61(10) . . ?
B5 C1 B3 114.31(13) . . ?
B4 C1 B6 113.89(13) . . ?
C2 C1 B6 60.28(9) . . ?
B5 C1 B6 62.43(10) . . ?
B3 C1 B6 112.67(13) . . ?
B4 C1 S1 123.91(11) . . ?
C2 C1 S1 119.07(10) . . ?
B5 C1 S1 117.16(11) . . ?
B3 C1 S1 122.61(11) . . ?
B6 C1 S1 112.35(11) . . ?
C8 C2 B8 122.48(14) . . ?
C8 C2 B7 122.15(14) . . ?
B8 C2 B7 62.88(11) . . ?
C8 C2 C1 117.74(14) . . ?
B8 C2 C1 109.73(12) . . ?
B7 C2 C1 109.98(12) . . ?
C8 C2 B6 116.91(14) . . ?
B8 C2 B6 113.70(13) . . ?
B7 C2 B6 62.35(10) . . ?
C1 C2 B6 60.48(9) . . ?
C8 C2 B3 117.17(14) . . ?
B8 C2 B3 62.63(11) . . ?
B7 C2 B3 114.00(13) . . ?
C1 C2 B3 59.94(10) . . ?
B6 C2 B3 112.27(12) . . ?
C1 B3 C2 59.45(9) . . ?
C1 B3 B9 104.65(13) . . ?
C2 B3 B9 104.98(13) . . ?
C1 B3 B8 105.60(13) . . ?
C2 B3 B8 57.90(10) . . ?
B9 B3 B8 60.24(12) . . ?
C1 B3 B4 58.15(10) . . ?
C2 B3 B4 105.89(13) . . ?
B9 B3 B4 59.55(12) . . ?
B8 B3 B4 107.73(14) . . ?
C1 B3 H3 123.8 . . ?
C2 B3 H3 123.6 . . ?
B9 B3 H3 123.2 . . ?
B8 B3 H3 122.3 . . ?
B4 B3 H3 122.3 . . ?
C1 B4 B9 105.47(14) . . ?
C1 B4 B10 105.19(13) . . ?
B9 B4 B10 60.59(12) . . ?
C1 B4 B5 58.79(10) . . ?
B9 B4 B5 108.30(14) . . ?
B10 B4 B5 59.76(11) . . ?
C1 B4 B3 58.91(10) . . ?
B9 B4 B3 59.85(12) . . ?
B10 B4 B3 108.09(14) . . ?
B5 B4 B3 107.79(13) . . ?
C1 B4 H4 124.3 . . ?
B9 B4 H4 121.9 . . ?
B10 B4 H4 122.1 . . ?
B5 B4 H4 121.6 . . ?
B3 B4 H4 121.7 . . ?
C1 B5 B11 105.56(13) . . ?
C1 B5 B10 105.13(14) . . ?
B11 B5 B10 60.47(11) . . ?
C1 B5 B4 58.41(10) . . ?
B11 B5 B4 108.40(14) . . ?
B10 B5 B4 60.07(12) . . ?
C1 B5 B6 59.33(10) . . ?
B11 B5 B6 59.60(11) . . ?
B10 B5 B6 107.87(14) . . ?
B4 B5 B6 107.80(13) . . ?
C1 B5 H5 124.2 . . ?
B11 B5 H5 122.0 . . ?
B10 B5 H5 122.2 . . ?
B4 B5 H5 121.6 . . ?
B6 B5 H5 121.7 . . ?
C2 B6 C1 59.24(9) . . ?
C2 B6 B11 105.31(13) . . ?
C1 B6 B11 104.87(13) . . ?
C2 B6 B7 58.12(10) . . ?
C1 B6 B7 105.65(12) . . ?
B11 B6 B7 60.36(11) . . ?
C2 B6 B5 106.02(13) . . ?
C1 B6 B5 58.24(10) . . ?
B11 B6 B5 59.81(11) . . ?
B7 B6 B5 108.09(14) . . ?
C2 B6 H6 123.5 . . ?
C1 B6 H6 123.8 . . ?
B11 B6 H6 122.9 . . ?
B7 B6 H6 122.1 . . ?
B5 B6 H6 122.1 . . ?
C2 B7 B8 58.53(10) . . ?
C2 B7 B6 59.53(10) . . ?
B8 B7 B6 107.89(13) . . ?
C2 B7 B12 105.36(13) . . ?
B8 B7 B12 60.08(11) . . ?
B6 B7 B12 107.78(14) . . ?
C2 B7 B11 105.78(13) . . ?
B8 B7 B11 108.28(14) . . ?
B6 B7 B11 59.57(11) . . ?
B12 B7 B11 60.31(11) . . ?
C2 B7 H7 124.0 . . ?
B8 B7 H7 121.6 . . ?
B6 B7 H7 121.6 . . ?
B12 B7 H7 122.2 . . ?
B11 B7 H7 122.0 . . ?
C2 B8 B7 58.59(10) . . ?
C2 B8 B12 105.35(13) . . ?
B7 B8 B12 59.99(11) . . ?
C2 B8 B3 59.47(10) . . ?
B7 B8 B3 107.96(13) . . ?
B12 B8 B3 107.94(14) . . ?
C2 B8 B9 105.70(14) . . ?
B7 B8 B9 108.28(14) . . ?
B12 B8 B9 60.41(12) . . ?
B3 B8 B9 59.61(11) . . ?
C2 B8 H8 124.0 . . ?
B7 B8 H8 121.6 . . ?
B12 B8 H8 122.2 . . ?
B3 B8 H8 121.6 . . ?
B9 B8 H8 122.0 . . ?
B4 B9 B3 60.60(11) . . ?
B4 B9 B8 108.50(14) . . ?
B3 B9 B8 60.16(11) . . ?
B4 B9 B10 59.98(12) . . ?
B3 B9 B10 108.19(14) . . ?
B8 B9 B10 107.49(14) . . ?
B4 B9 B12 107.71(14) . . ?
B3 B9 B12 107.74(14) . . ?
B8 B9 B12 59.60(12) . . ?
B10 B9 B12 59.51(12) . . ?
B4 B9 H9 121.4 . . ?
B3 B9 H9 121.4 . . ?
B8 B9 H9 121.8 . . ?
B10 B9 H9 122.0 . . ?
B12 B9 H9 122.3 . . ?
B5 B10 B12 108.02(14) . . ?
B5 B10 B4 60.17(11) . . ?
B12 B10 B4 107.93(14) . . ?
B5 B10 B11 59.71(11) . . ?
B12 B10 B11 60.23(11) . . ?
B4 B10 B11 107.87(14) . . ?
B5 B10 B9 107.70(14) . . ?
B12 B10 B9 60.34(12) . . ?
B4 B10 B9 59.43(12) . . ?
B11 B10 B9 108.18(14) . . ?
B5 B10 H10 121.9 . . ?
B12 B10 H10 121.5 . . ?
B4 B10 H10 121.9 . . ?
B11 B10 H10 121.7 . . ?
B9 B10 H10 121.8 . . ?
B6 B11 B5 60.59(11) . . ?
B6 B11 B7 60.07(11) . . ?
B5 B11 B7 108.48(13) . . ?
B6 B11 B10 108.14(14) . . ?
B5 B11 B10 59.82(11) . . ?
B7 B11 B10 107.76(14) . . ?
B6 B11 B12 107.72(13) . . ?
B5 B11 B12 107.69(14) . . ?
B7 B11 B12 59.72(11) . . ?
B10 B11 B12 59.70(12) . . ?
B6 B11 H11 121.5 . . ?
B5 B11 H11 121.5 . . ?
B7 B11 H11 121.7 . . ?
B10 B11 H11 121.9 . . ?
B12 B11 H11 122.2 . . ?
B7 B12 B10 108.24(14) . . ?
B7 B12 B8 59.93(11) . . ?
B10 B12 B8 108.30(14) . . ?
B7 B12 B11 59.97(11) . . ?
B10 B12 B11 60.06(12) . . ?
B8 B12 B11 107.90(14) . . ?
B7 B12 B9 107.89(14) . . ?
B10 B12 B9 60.15(12) . . ?
B8 B12 B9 59.98(12) . . ?
B11 B12 B9 107.89(14) . . ?
B7 B12 H12 121.7 . . ?
B10 B12 H12 121.4 . . ?
B8 B12 H12 121.7 . . ?
B11 B12 H12 121.8 . . ?
B9 B12 H12 121.8 . . ?
N1 C3 C4 124.20(16) . . ?
N1 C3 S1 115.41(13) . . ?
C4 C3 S1 120.18(14) . . ?
C3 C4 C5 118.20(18) . . ?
C3 C4 H4A 120.9 . . ?
C5 C4 H4A 120.9 . . ?
C6 C5 C4 119.05(19) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C5 C6 C7 118.67(19) . . ?
C5 C6 H6A 120.7 . . ?
C7 C6 H6A 120.7 . . ?
N1 C7 C6 123.69(19) . . ?
N1 C7 H7A 118.2 . . ?
C6 C7 H7A 118.2 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
C3 S1 C1 B4 60.77(14) . . . . ?
C3 S1 C1 C2 -88.35(12) . . . . ?
C3 S1 C1 B5 134.86(12) . . . . ?
C3 S1 C1 B3 -16.46(14) . . . . ?
C3 S1 C1 B6 -155.72(11) . . . . ?
B4 C1 C2 C8 -146.67(15) . . . . ?
B5 C1 C2 C8 145.80(15) . . . . ?
B3 C1 C2 C8 -106.97(16) . . . . ?
B6 C1 C2 C8 106.85(16) . . . . ?
S1 C1 C2 C8 6.27(18) . . . . ?
B4 C1 C2 B8 -0.23(17) . . . . ?
B5 C1 C2 B8 -67.76(16) . . . . ?
B3 C1 C2 B8 39.47(13) . . . . ?
B6 C1 C2 B8 -106.71(14) . . . . ?
S1 C1 C2 B8 152.71(11) . . . . ?
B4 C1 C2 B7 67.13(16) . . . . ?
B5 C1 C2 B7 -0.40(17) . . . . ?
B3 C1 C2 B7 106.84(14) . . . . ?
B6 C1 C2 B7 -39.35(12) . . . . ?
S1 C1 C2 B7 -139.93(12) . . . . ?
B4 C1 C2 B6 106.48(14) . . . . ?
B5 C1 C2 B6 38.95(13) . . . . ?
B3 C1 C2 B6 146.19(14) . . . . ?
S1 C1 C2 B6 -100.58(13) . . . . ?
B4 C1 C2 B3 -39.70(13) . . . . ?
B5 C1 C2 B3 -107.24(14) . . . . ?
B6 C1 C2 B3 -146.19(14) . . . . ?
S1 C1 C2 B3 113.23(13) . . . . ?
B4 C1 B3 C2 137.81(13) . . . . ?
B5 C1 B3 C2 100.37(14) . . . . ?
B6 C1 B3 C2 31.58(12) . . . . ?
S1 C1 B3 C2 -107.56(13) . . . . ?
B4 C1 B3 B9 38.84(13) . . . . ?
C2 C1 B3 B9 -98.97(14) . . . . ?
B5 C1 B3 B9 1.40(18) . . . . ?
B6 C1 B3 B9 -67.39(16) . . . . ?
S1 C1 B3 B9 153.47(12) . . . . ?
B4 C1 B3 B8 101.47(15) . . . . ?
C2 C1 B3 B8 -36.34(12) . . . . ?
B5 C1 B3 B8 64.03(17) . . . . ?
B6 C1 B3 B8 -4.76(17) . . . . ?
S1 C1 B3 B8 -143.90(12) . . . . ?
C2 C1 B3 B4 -137.81(13) . . . . ?
B5 C1 B3 B4 -37.44(13) . . . . ?
B6 C1 B3 B4 -106.23(14) . . . . ?
S1 C1 B3 B4 114.63(14) . . . . ?
C8 C2 B3 C1 107.90(16) . . . . ?
B8 C2 B3 C1 -137.64(13) . . . . ?
B7 C2 B3 C1 -100.04(14) . . . . ?
B6 C2 B3 C1 -31.55(13) . . . . ?
C8 C2 B3 B9 -153.70(15) . . . . ?
B8 C2 B3 B9 -39.24(13) . . . . ?
B7 C2 B3 B9 -1.65(18) . . . . ?
C1 C2 B3 B9 98.40(14) . . . . ?
B6 C2 B3 B9 66.84(17) . . . . ?
C8 C2 B3 B8 -114.46(16) . . . . ?
B7 C2 B3 B8 37.60(13) . . . . ?
C1 C2 B3 B8 137.64(13) . . . . ?
B6 C2 B3 B8 106.09(15) . . . . ?
C8 C2 B3 B4 144.28(15) . . . . ?
B8 C2 B3 B4 -101.26(15) . . . . ?
B7 C2 B3 B4 -63.66(17) . . . . ?
C1 C2 B3 B4 36.38(12) . . . . ?
B6 C2 B3 B4 4.83(18) . . . . ?
C2 C1 B4 B9 -0.47(17) . . . . ?
B5 C1 B4 B9 102.32(15) . . . . ?
B3 C1 B4 B9 -39.16(13) . . . . ?
B6 C1 B4 B9 65.14(17) . . . . ?
S1 C1 B4 B9 -151.84(12) . . . . ?
C2 C1 B4 B10 -63.55(16) . . . . ?
B5 C1 B4 B10 39.24(13) . . . . ?
B3 C1 B4 B10 -102.24(15) . . . . ?
B6 C1 B4 B10 2.06(18) . . . . ?
S1 C1 B4 B10 145.08(12) . . . . ?
C2 C1 B4 B5 -102.79(13) . . . . ?
B3 C1 B4 B5 -141.47(14) . . . . ?
B6 C1 B4 B5 -37.17(13) . . . . ?
S1 C1 B4 B5 105.84(14) . . . . ?
C2 C1 B4 B3 38.69(12) . . . . ?
B5 C1 B4 B3 141.47(14) . . . . ?
B6 C1 B4 B3 104.30(14) . . . . ?
S1 C1 B4 B3 -112.69(14) . . . . ?
C2 B3 B4 C1 -36.97(12) . . . . ?
B9 B3 B4 C1 -135.27(14) . . . . ?
B8 B3 B4 C1 -97.69(14) . . . . ?
C1 B3 B4 B9 135.27(14) . . . . ?
C2 B3 B4 B9 98.30(14) . . . . ?
B8 B3 B4 B9 37.58(13) . . . . ?
C1 B3 B4 B10 97.17(14) . . . . ?
C2 B3 B4 B10 60.20(17) . . . . ?
B9 B3 B4 B10 -38.10(13) . . . . ?
B8 B3 B4 B10 -0.52(18) . . . . ?
C1 B3 B4 B5 34.02(12) . . . . ?
C2 B3 B4 B5 -2.95(18) . . . . ?
B9 B3 B4 B5 -101.25(15) . . . . ?
B8 B3 B4 B5 -63.67(17) . . . . ?
B4 C1 B5 B11 -102.32(15) . . . . ?
C2 C1 B5 B11 1.11(17) . . . . ?
B3 C1 B5 B11 -64.83(17) . . . . ?
B6 C1 B5 B11 39.12(12) . . . . ?
S1 C1 B5 B11 141.49(12) . . . . ?
B4 C1 B5 B10 -39.37(13) . . . . ?
C2 C1 B5 B10 64.06(15) . . . . ?
B3 C1 B5 B10 -1.88(18) . . . . ?
B6 C1 B5 B10 102.08(14) . . . . ?
S1 C1 B5 B10 -155.55(11) . . . . ?
C2 C1 B5 B4 103.43(14) . . . . ?
B3 C1 B5 B4 37.49(13) . . . . ?
B6 C1 B5 B4 141.45(14) . . . . ?
S1 C1 B5 B4 -116.18(13) . . . . ?
B4 C1 B5 B6 -141.45(14) . . . . ?
C2 C1 B5 B6 -38.02(12) . . . . ?
B3 C1 B5 B6 -103.96(14) . . . . ?
S1 C1 B5 B6 102.37(12) . . . . ?
B9 B4 B5 C1 -97.36(15) . . . . ?
B10 B4 B5 C1 -135.04(14) . . . . ?
B3 B4 B5 C1 -34.07(12) . . . . ?
C1 B4 B5 B11 97.31(14) . . . . ?
B9 B4 B5 B11 -0.05(18) . . . . ?
B10 B4 B5 B11 -37.73(13) . . . . ?
B3 B4 B5 B11 63.24(17) . . . . ?
C1 B4 B5 B10 135.04(14) . . . . ?
B9 B4 B5 B10 37.68(14) . . . . ?
B3 B4 B5 B10 100.98(15) . . . . ?
C1 B4 B5 B6 34.27(12) . . . . ?
B9 B4 B5 B6 -63.09(17) . . . . ?
B10 B4 B5 B6 -100.78(15) . . . . ?
B3 B4 B5 B6 0.20(18) . . . . ?
C8 C2 B6 C1 -108.21(15) . . . . ?
B8 C2 B6 C1 100.09(14) . . . . ?
B7 C2 B6 C1 137.72(13) . . . . ?
B3 C2 B6 C1 31.36(12) . . . . ?
C8 C2 B6 B11 153.35(14) . . . . ?
B8 C2 B6 B11 1.65(17) . . . . ?
B7 C2 B6 B11 39.28(13) . . . . ?
C1 C2 B6 B11 -98.44(13) . . . . ?
B3 C2 B6 B11 -67.08(16) . . . . ?
C8 C2 B6 B7 114.07(16) . . . . ?
B8 C2 B6 B7 -37.63(13) . . . . ?
C1 C2 B6 B7 -137.72(13) . . . . ?
B3 C2 B6 B7 -106.36(15) . . . . ?
C8 C2 B6 B5 -144.28(15) . . . . ?
B8 C2 B6 B5 64.01(16) . . . . ?
B7 C2 B6 B5 101.64(14) . . . . ?
C1 C2 B6 B5 -36.08(11) . . . . ?
B3 C2 B6 B5 -4.72(17) . . . . ?
B4 C1 B6 C2 -100.95(14) . . . . ?
B5 C1 B6 C2 -138.27(13) . . . . ?
B3 C1 B6 C2 -31.70(13) . . . . ?
S1 C1 B6 C2 111.73(12) . . . . ?
B4 C1 B6 B11 -1.75(17) . . . . ?
C2 C1 B6 B11 99.20(13) . . . . ?
B5 C1 B6 B11 -39.07(12) . . . . ?
B3 C1 B6 B11 67.50(16) . . . . ?
S1 C1 B6 B11 -149.07(11) . . . . ?
B4 C1 B6 B7 -64.56(16) . . . . ?
C2 C1 B6 B7 36.39(12) . . . . ?
B5 C1 B6 B7 -101.88(14) . . . . ?
B3 C1 B6 B7 4.69(17) . . . . ?
S1 C1 B6 B7 148.12(11) . . . . ?
B4 C1 B6 B5 37.32(14) . . . . ?
C2 C1 B6 B5 138.27(13) . . . . ?
B3 C1 B6 B5 106.57(14) . . . . ?
S1 C1 B6 B5 -110.00(12) . . . . ?
C1 B5 B6 C2 36.52(12) . . . . ?
B11 B5 B6 C2 -98.67(14) . . . . ?
B10 B5 B6 C2 -60.81(16) . . . . ?
B4 B5 B6 C2 2.64(17) . . . . ?
B11 B5 B6 C1 -135.19(14) . . . . ?
B10 B5 B6 C1 -97.33(14) . . . . ?
B4 B5 B6 C1 -33.89(12) . . . . ?
C1 B5 B6 B11 135.19(14) . . . . ?
B10 B5 B6 B11 37.86(13) . . . . ?
B4 B5 B6 B11 101.30(15) . . . . ?
C1 B5 B6 B7 97.56(13) . . . . ?
B11 B5 B6 B7 -37.63(13) . . . . ?
B10 B5 B6 B7 0.23(17) . . . . ?
B4 B5 B6 B7 63.67(16) . . . . ?
C8 C2 B7 B8 113.00(17) . . . . ?
C1 C2 B7 B8 -102.56(13) . . . . ?
B6 C2 B7 B8 -141.09(14) . . . . ?
B3 C2 B7 B8 -37.50(13) . . . . ?
C8 C2 B7 B6 -105.91(17) . . . . ?
B8 C2 B7 B6 141.09(14) . . . . ?
C1 C2 B7 B6 38.53(12) . . . . ?
B3 C2 B7 B6 103.59(14) . . . . ?
C8 C2 B7 B12 152.22(15) . . . . ?
B8 C2 B7 B12 39.21(13) . . . . ?
C1 C2 B7 B12 -63.35(16) . . . . ?
B6 C2 B7 B12 -101.88(14) . . . . ?
B3 C2 B7 B12 1.71(18) . . . . ?
C8 C2 B7 B11 -144.92(15) . . . . ?
B8 C2 B7 B11 102.08(14) . . . . ?
C1 C2 B7 B11 -0.49(17) . . . . ?
B6 C2 B7 B11 -39.01(12) . . . . ?
B3 C2 B7 B11 64.58(17) . . . . ?
C1 B6 B7 C2 -36.90(11) . . . . ?
B11 B6 B7 C2 -135.36(14) . . . . ?
B5 B6 B7 C2 -97.98(13) . . . . ?
C2 B6 B7 B8 34.26(12) . . . . ?
C1 B6 B7 B8 -2.64(17) . . . . ?
B11 B6 B7 B8 -101.11(15) . . . . ?
B5 B6 B7 B8 -63.72(16) . . . . ?
C2 B6 B7 B12 97.71(14) . . . . ?
C1 B6 B7 B12 60.81(16) . . . . ?
B11 B6 B7 B12 -37.66(13) . . . . ?
B5 B6 B7 B12 -0.27(17) . . . . ?
C2 B6 B7 B11 135.36(14) . . . . ?
C1 B6 B7 B11 98.47(14) . . . . ?
B5 B6 B7 B11 37.39(12) . . . . ?
C8 C2 B8 B7 -112.51(17) . . . . ?
C1 C2 B8 B7 102.95(13) . . . . ?
B6 C2 B8 B7 37.42(13) . . . . ?
B3 C2 B8 B7 141.23(14) . . . . ?
C8 C2 B8 B12 -151.68(15) . . . . ?
B7 C2 B8 B12 -39.17(13) . . . . ?
C1 C2 B8 B12 63.78(16) . . . . ?
B6 C2 B8 B12 -1.75(18) . . . . ?
B3 C2 B8 B12 102.06(15) . . . . ?
C8 C2 B8 B3 106.26(17) . . . . ?
B7 C2 B8 B3 -141.23(14) . . . . ?
C1 C2 B8 B3 -38.28(12) . . . . ?
B6 C2 B8 B3 -103.81(14) . . . . ?
C8 C2 B8 B9 145.37(16) . . . . ?
B7 C2 B8 B9 -102.12(14) . . . . ?
C1 C2 B8 B9 0.82(17) . . . . ?
B6 C2 B8 B9 -64.71(17) . . . . ?
B3 C2 B8 B9 39.11(13) . . . . ?
B6 B7 B8 C2 -34.67(12) . . . . ?
B12 B7 B8 C2 -135.30(14) . . . . ?
B11 B7 B8 C2 -97.68(14) . . . . ?
C2 B7 B8 B12 135.30(14) . . . . ?
B6 B7 B8 B12 100.63(15) . . . . ?
B11 B7 B8 B12 37.62(13) . . . . ?
C2 B7 B8 B3 34.54(12) . . . . ?
B6 B7 B8 B3 -0.13(18) . . . . ?
B12 B7 B8 B3 -100.76(15) . . . . ?
B11 B7 B8 B3 -63.14(17) . . . . ?
C2 B7 B8 B9 97.60(14) . . . . ?
B6 B7 B8 B9 62.93(17) . . . . ?
B12 B7 B8 B9 -37.70(14) . . . . ?
B11 B7 B8 B9 -0.08(18) . . . . ?
C1 B3 B8 C2 37.05(12) . . . . ?
B9 B3 B8 C2 135.25(14) . . . . ?
B4 B3 B8 C2 97.98(14) . . . . ?
C1 B3 B8 B7 2.87(18) . . . . ?
C2 B3 B8 B7 -34.18(12) . . . . ?
B9 B3 B8 B7 101.07(15) . . . . ?
B4 B3 B8 B7 63.80(16) . . . . ?
C1 B3 B8 B12 -60.54(16) . . . . ?
C2 B3 B8 B12 -97.59(14) . . . . ?
B9 B3 B8 B12 37.66(14) . . . . ?
B4 B3 B8 B12 0.39(18) . . . . ?
C1 B3 B8 B9 -98.20(14) . . . . ?
C2 B3 B8 B9 -135.25(14) . . . . ?
B4 B3 B8 B9 -37.27(13) . . . . ?
C1 B4 B9 B3 38.71(12) . . . . ?
B10 B4 B9 B3 137.68(14) . . . . ?
B5 B4 B9 B3 100.37(14) . . . . ?
C1 B4 B9 B8 0.97(18) . . . . ?
B10 B4 B9 B8 99.95(15) . . . . ?
B5 B4 B9 B8 62.63(18) . . . . ?
B3 B4 B9 B8 -37.74(13) . . . . ?
C1 B4 B9 B10 -98.97(14) . . . . ?
B5 B4 B9 B10 -37.32(13) . . . . ?
B3 B4 B9 B10 -137.68(14) . . . . ?
C1 B4 B9 B12 -62.07(17) . . . . ?
B10 B4 B9 B12 36.90(14) . . . . ?
B5 B4 B9 B12 -0.41(19) . . . . ?
B3 B4 B9 B12 -100.78(15) . . . . ?
C1 B3 B9 B4 -38.16(12) . . . . ?
C2 B3 B9 B4 -99.88(14) . . . . ?
B8 B3 B9 B4 -138.00(14) . . . . ?
C1 B3 B9 B8 99.83(14) . . . . ?
C2 B3 B9 B8 38.12(12) . . . . ?
B4 B3 B9 B8 138.00(14) . . . . ?
C1 B3 B9 B10 -0.32(18) . . . . ?
C2 B3 B9 B10 -62.03(17) . . . . ?
B8 B3 B9 B10 -100.15(15) . . . . ?
B4 B3 B9 B10 37.85(14) . . . . ?
C1 B3 B9 B12 62.58(17) . . . . ?
C2 B3 B9 B12 0.87(18) . . . . ?
B8 B3 B9 B12 -37.26(14) . . . . ?
B4 B3 B9 B12 100.74(16) . . . . ?
C2 B8 B9 B4 -1.11(18) . . . . ?
B7 B8 B9 B4 -62.60(18) . . . . ?
B12 B8 B9 B4 -100.12(16) . . . . ?
B3 B8 B9 B4 37.93(13) . . . . ?
C2 B8 B9 B3 -39.04(12) . . . . ?
B7 B8 B9 B3 -100.54(15) . . . . ?
B12 B8 B9 B3 -138.05(14) . . . . ?
C2 B8 B9 B10 62.29(17) . . . . ?
B7 B8 B9 B10 0.80(19) . . . . ?
B12 B8 B9 B10 -36.72(13) . . . . ?
B3 B8 B9 B10 101.33(15) . . . . ?
C2 B8 B9 B12 99.01(14) . . . . ?
B7 B8 B9 B12 37.51(13) . . . . ?
B3 B8 B9 B12 138.05(14) . . . . ?
C1 B5 B10 B12 -62.19(17) . . . . ?
B11 B5 B10 B12 37.37(13) . . . . ?
B4 B5 B10 B12 -100.76(16) . . . . ?
B6 B5 B10 B12 -0.10(18) . . . . ?
C1 B5 B10 B4 38.57(12) . . . . ?
B11 B5 B10 B4 138.14(14) . . . . ?
B6 B5 B10 B4 100.66(14) . . . . ?
C1 B5 B10 B11 -99.57(14) . . . . ?
B4 B5 B10 B11 -138.14(14) . . . . ?
B6 B5 B10 B11 -37.47(13) . . . . ?
C1 B5 B10 B9 1.55(18) . . . . ?
B11 B5 B10 B9 101.12(15) . . . . ?
B4 B5 B10 B9 -37.02(13) . . . . ?
B6 B5 B10 B9 63.65(17) . . . . ?
C1 B4 B10 B5 -38.77(12) . . . . ?
B9 B4 B10 B5 -138.23(14) . . . . ?
B3 B4 B10 B5 -100.46(14) . . . . ?
C1 B4 B10 B12 62.14(17) . . . . ?
B9 B4 B10 B12 -37.32(14) . . . . ?
B5 B4 B10 B12 100.91(15) . . . . ?
B3 B4 B10 B12 0.45(18) . . . . ?
C1 B4 B10 B11 -1.51(19) . . . . ?
B9 B4 B10 B11 -100.96(16) . . . . ?
B5 B4 B10 B11 37.26(13) . . . . ?
B3 B4 B10 B11 -63.20(17) . . . . ?
C1 B4 B10 B9 99.46(15) . . . . ?
B5 B4 B10 B9 138.23(14) . . . . ?
B3 B4 B10 B9 37.76(13) . . . . ?
B4 B9 B10 B5 37.34(13) . . . . ?
B3 B9 B10 B5 -0.78(19) . . . . ?
B8 B9 B10 B5 -64.31(17) . . . . ?
B12 B9 B10 B5 -101.07(15) . . . . ?
B4 B9 B10 B12 138.41(14) . . . . ?
B3 B9 B10 B12 100.29(15) . . . . ?
B8 B9 B10 B12 36.76(13) . . . . ?
B3 B9 B10 B4 -38.12(13) . . . . ?
B8 B9 B10 B4 -101.66(15) . . . . ?
B12 B9 B10 B4 -138.41(14) . . . . ?
B4 B9 B10 B11 100.44(15) . . . . ?
B3 B9 B10 B11 62.32(18) . . . . ?
B8 B9 B10 B11 -1.22(19) . . . . ?
B12 B9 B10 B11 -37.97(13) . . . . ?
C2 B6 B11 B5 99.90(13) . . . . ?
C1 B6 B11 B5 38.32(12) . . . . ?
B7 B6 B11 B5 138.11(14) . . . . ?
C2 B6 B11 B7 -38.21(12) . . . . ?
C1 B6 B11 B7 -99.79(13) . . . . ?
B5 B6 B11 B7 -138.11(14) . . . . ?
C2 B6 B11 B10 62.26(16) . . . . ?
C1 B6 B11 B10 0.68(17) . . . . ?
B7 B6 B11 B10 100.47(15) . . . . ?
B5 B6 B11 B10 -37.64(13) . . . . ?
C2 B6 B11 B12 -0.83(17) . . . . ?
C1 B6 B11 B12 -62.41(16) . . . . ?
B7 B6 B11 B12 37.38(13) . . . . ?
B5 B6 B11 B12 -100.73(15) . . . . ?
C1 B5 B11 B6 -39.00(12) . . . . ?
B10 B5 B11 B6 -137.83(14) . . . . ?
B4 B5 B11 B6 -100.28(14) . . . . ?
C1 B5 B11 B7 -1.39(18) . . . . ?
B10 B5 B11 B7 -100.23(15) . . . . ?
B4 B5 B11 B7 -62.67(17) . . . . ?
B6 B5 B11 B7 37.60(13) . . . . ?
C1 B5 B11 B10 98.84(15) . . . . ?
B4 B5 B11 B10 37.56(13) . . . . ?
B6 B5 B11 B10 137.83(14) . . . . ?
C1 B5 B11 B12 61.78(16) . . . . ?
B10 B5 B11 B12 -37.06(13) . . . . ?
B4 B5 B11 B12 0.49(18) . . . . ?
B6 B5 B11 B12 100.77(14) . . . . ?
C2 B7 B11 B6 39.00(12) . . . . ?
B8 B7 B11 B6 100.44(14) . . . . ?
B12 B7 B11 B6 137.96(14) . . . . ?
C2 B7 B11 B5 1.17(18) . . . . ?
B8 B7 B11 B5 62.61(17) . . . . ?
B6 B7 B11 B5 -37.83(13) . . . . ?
B12 B7 B11 B5 100.13(15) . . . . ?
C2 B7 B11 B10 -62.12(17) . . . . ?
B8 B7 B11 B10 -0.68(18) . . . . ?
B6 B7 B11 B10 -101.12(15) . . . . ?
B12 B7 B11 B10 36.84(13) . . . . ?
C2 B7 B11 B12 -98.96(14) . . . . ?
B8 B7 B11 B12 -37.52(13) . . . . ?
B6 B7 B11 B12 -137.96(14) . . . . ?
B5 B10 B11 B6 37.98(13) . . . . ?
B12 B10 B11 B6 -100.34(14) . . . . ?
B4 B10 B11 B6 0.51(19) . . . . ?
B9 B10 B11 B6 -62.32(17) . . . . ?
B12 B10 B11 B5 -138.32(14) . . . . ?
B4 B10 B11 B5 -37.47(13) . . . . ?
B9 B10 B11 B5 -100.29(15) . . . . ?
B5 B10 B11 B7 101.47(14) . . . . ?
B12 B10 B11 B7 -36.85(13) . . . . ?
B4 B10 B11 B7 64.00(18) . . . . ?
B9 B10 B11 B7 1.18(19) . . . . ?
B5 B10 B11 B12 138.32(14) . . . . ?
B4 B10 B11 B12 100.85(16) . . . . ?
B9 B10 B11 B12 38.02(14) . . . . ?
C2 B7 B12 B10 62.56(17) . . . . ?
B8 B7 B12 B10 101.03(15) . . . . ?
B6 B7 B12 B10 0.21(18) . . . . ?
B11 B7 B12 B10 -37.11(14) . . . . ?
C2 B7 B12 B8 -38.47(12) . . . . ?
B6 B7 B12 B8 -100.82(14) . . . . ?
B11 B7 B12 B8 -138.14(14) . . . . ?
C2 B7 B12 B11 99.67(14) . . . . ?
B8 B7 B12 B11 138.14(14) . . . . ?
B6 B7 B12 B11 37.32(12) . . . . ?
C2 B7 B12 B9 -1.06(18) . . . . ?
B8 B7 B12 B9 37.41(14) . . . . ?
B6 B7 B12 B9 -63.40(17) . . . . ?
B11 B7 B12 B9 -100.73(15) . . . . ?
B5 B10 B12 B7 -0.07(19) . . . . ?
B4 B10 B12 B7 -63.68(18) . . . . ?
B11 B10 B12 B7 37.07(13) . . . . ?
B9 B10 B12 B7 -100.59(15) . . . . ?
B5 B10 B12 B8 63.40(18) . . . . ?
B4 B10 B12 B8 -0.20(19) . . . . ?
B11 B10 B12 B8 100.54(15) . . . . ?
B9 B10 B12 B8 -37.12(14) . . . . ?
B5 B10 B12 B11 -37.14(13) . . . . ?
B4 B10 B12 B11 -100.75(15) . . . . ?
B9 B10 B12 B11 -137.66(15) . . . . ?
B5 B10 B12 B9 100.52(15) . . . . ?
B4 B10 B12 B9 36.92(13) . . . . ?
B11 B10 B12 B9 137.66(15) . . . . ?
C2 B8 B12 B7 38.50(13) . . . . ?
B3 B8 B12 B7 100.80(15) . . . . ?
B9 B8 B12 B7 138.11(15) . . . . ?
C2 B8 B12 B10 -62.42(17) . . . . ?
B7 B8 B12 B10 -100.92(15) . . . . ?
B3 B8 B12 B10 -0.12(19) . . . . ?
B9 B8 B12 B10 37.19(14) . . . . ?
C2 B8 B12 B11 1.12(18) . . . . ?
B7 B8 B12 B11 -37.38(13) . . . . ?
B3 B8 B12 B11 63.42(17) . . . . ?
B9 B8 B12 B11 100.73(15) . . . . ?
C2 B8 B12 B9 -99.61(15) . . . . ?
B7 B8 B12 B9 -138.11(15) . . . . ?
B3 B8 B12 B9 -37.31(13) . . . . ?
B6 B11 B12 B7 -37.53(13) . . . . ?
B5 B11 B12 B7 -101.48(15) . . . . ?
B10 B11 B12 B7 -138.60(15) . . . . ?
B6 B11 B12 B10 101.06(15) . . . . ?
B5 B11 B12 B10 37.11(13) . . . . ?
B7 B11 B12 B10 138.60(15) . . . . ?
B6 B11 B12 B8 -0.17(18) . . . . ?
B5 B11 B12 B8 -64.12(17) . . . . ?
B7 B11 B12 B8 37.36(13) . . . . ?
B10 B11 B12 B8 -101.24(16) . . . . ?
B6 B11 B12 B9 63.20(17) . . . . ?
B5 B11 B12 B9 -0.75(19) . . . . ?
B7 B11 B12 B9 100.74(15) . . . . ?
B10 B11 B12 B9 -37.86(14) . . . . ?
B4 B9 B12 B7 64.07(18) . . . . ?
B3 B9 B12 B7 0.11(19) . . . . ?
B8 B9 B12 B7 -37.39(13) . . . . ?
B10 B9 B12 B7 101.18(15) . . . . ?
B4 B9 B12 B10 -37.11(14) . . . . ?
B3 B9 B12 B10 -101.07(15) . . . . ?
B8 B9 B12 B10 -138.57(15) . . . . ?
B4 B9 B12 B8 101.46(15) . . . . ?
B3 B9 B12 B8 37.50(14) . . . . ?
B10 B9 B12 B8 138.57(15) . . . . ?
B4 B9 B12 B11 0.72(19) . . . . ?
B3 B9 B12 B11 -63.25(18) . . . . ?
B8 B9 B12 B11 -100.75(15) . . . . ?
B10 B9 B12 B11 37.82(14) . . . . ?
C7 N1 C3 C4 0.0(3) . . . . ?
C7 N1 C3 S1 174.68(15) . . . . ?
C1 S1 C3 N1 98.04(14) . . . . ?
C1 S1 C3 C4 -87.03(16) . . . . ?
N1 C3 C4 C5 -0.4(3) . . . . ?
S1 C3 C4 C5 -174.89(16) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C3 N1 C7 C6 0.2(3) . . . . ?
C5 C6 C7 N1 0.0(4) . . . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_ga_90513da_a
_database_code_depnum_ccdc_archive 'CCDC 2039188'
loop_
_audit_author_name
_audit_author_address
'Shu-ting Guo'
;Fudan University
China
;
_audit_update_record             
;
2020-10-18 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H17 B10 N O S'
_chemical_formula_weight         283.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   13.0313(7)
_cell_length_b                   12.7774(7)
_cell_length_c                   9.0470(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1506.38(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1305
_cell_measurement_theta_min      4.22
_cell_measurement_theta_max      30.74

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.150
_shelx_estimated_absorpt_T_min   0.676
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10291
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.212
_diffrn_reflns_theta_max         57.051
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_point_group_measured_fraction_full 0.915
_reflns_number_total             2745
_reflns_number_gt                2282
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.674
_reflns_Friedel_fraction_max     0.766
_reflns_Friedel_fraction_full    0.821

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0437P)²+0.0594P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 745 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.00(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2745
_refine_ls_number_parameters     195
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_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
S1 S 0.83111(5) 0.63856(7) 0.32363(9) 0.0460(3) Uani 1 1 d . . . . .
O1 O 0.7317(2) 0.44982(19) 0.5533(3) 0.0497(6) Uani 1 1 d D . . . .
H1 H 0.700(3) 0.471(3) 0.481(5) 0.060(13) Uiso 1 1 d D . . . .
N1 N 0.6398(2) 0.5611(2) 0.3165(4) 0.0460(6) Uani 1 1 d . . . . .
C1 C 0.8313(2) 0.6347(2) 0.5202(3) 0.0318(7) Uani 1 1 d . . . . .
C2 C 0.8252(3) 0.7495(3) 0.6176(4) 0.0465(9) Uani 1 1 d . . . . .
B3 B 0.7265(3) 0.6623(3) 0.6267(4) 0.0397(8) Uani 1 1 d . . . . .
H3 H 0.649986 0.678334 0.580525 0.048 Uiso 1 1 calc R U . . .
B4 B 0.7813(3) 0.5310(3) 0.6219(4) 0.0368(8) Uani 1 1 d . . . . .
B5 B 0.9178(3) 0.5531(3) 0.6011(4) 0.0403(8) Uani 1 1 d . . . . .
H5 H 0.965657 0.496992 0.539867 0.048 Uiso 1 1 calc R U . . .
B6 B 0.9418(3) 0.6891(4) 0.5916(4) 0.0458(9) Uani 1 1 d . . . . .
H6 H 1.003538 0.721896 0.522783 0.055 Uiso 1 1 calc R U . . .
B7 B 0.9064(4) 0.7452(4) 0.7633(5) 0.0520(11) Uani 1 1 d . . . . .
H7 H 0.946307 0.813979 0.808376 0.062 Uiso 1 1 calc R U . . .
B8 B 0.7737(3) 0.7283(4) 0.7866(5) 0.0518(11) Uani 1 1 d . . . . .
H8 H 0.727084 0.785772 0.847357 0.062 Uiso 1 1 calc R U . . .
B9 B 0.7470(3) 0.5921(3) 0.7936(4) 0.0436(9) Uani 1 1 d . . . . .
H9 H 0.682625 0.561317 0.859213 0.052 Uiso 1 1 calc R U . . .
B10 B 0.8665(3) 0.5247(3) 0.7769(4) 0.0392(8) Uani 1 1 d . . . . .
H10 H 0.880746 0.449488 0.832502 0.047 Uiso 1 1 calc R U . . .
B11 B 0.9651(3) 0.6198(3) 0.7567(5) 0.0452(10) Uani 1 1 d . . . . .
H11 H 1.043355 0.606675 0.798100 0.054 Uiso 1 1 calc R U . . .
B12 B 0.8597(3) 0.6431(3) 0.8767(4) 0.0458(10) Uani 1 1 d . . . . .
H12 H 0.869321 0.644336 0.997526 0.055 Uiso 1 1 calc R U . . .
C3 C 0.8054(4) 0.8503(3) 0.5334(6) 0.0736(14) Uani 1 1 d . . . . .
H3A H 0.805018 0.836129 0.429177 0.110 Uiso 1 1 calc R U . . .
H3B H 0.858605 0.899903 0.555495 0.110 Uiso 1 1 calc R U . . .
H3C H 0.740221 0.878619 0.562271 0.110 Uiso 1 1 calc R U . . .
C4 C 0.6994(3) 0.6400(3) 0.2724(4) 0.0388(8) Uani 1 1 d . . . . .
C5 C 0.6664(3) 0.7195(3) 0.1803(4) 0.0478(9) Uani 1 1 d . . . . .
H5A H 0.710312 0.773560 0.153185 0.057 Uiso 1 1 calc R U . . .
C6 C 0.5669(3) 0.7165(4) 0.1300(4) 0.0616(11) Uani 1 1 d . . . . .
H6A H 0.542392 0.768277 0.067008 0.074 Uiso 1 1 calc R U . . .
C7 C 0.5046(3) 0.6364(3) 0.1739(5) 0.0622(12) Uani 1 1 d . . . . .
H7A H 0.437150 0.632579 0.140625 0.075 Uiso 1 1 calc R U . . .
C8 C 0.5427(3) 0.5616(3) 0.2675(5) 0.0558(10) Uani 1 1 d . . . . .
H8A H 0.499015 0.508484 0.298742 0.067 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 C4 1.778(3) . ?
S1 C1 1.779(3) . ?
O1 B4 1.371(4) . ?
O1 H1 0.82(4) . ?
N1 C4 1.333(4) . ?
N1 C8 1.341(5) . ?
C1 B5 1.701(5) . ?
C1 B3 1.709(5) . ?
C1 C2 1.712(5) . ?
C1 B6 1.724(4) . ?
C1 B4 1.740(5) . ?
C2 C3 1.519(5) . ?
C2 B7 1.692(5) . ?
C2 B8 1.692(6) . ?
C2 B3 1.704(5) . ?
C2 B6 1.721(6) . ?
B3 B9 1.776(5) . ?
B3 B8 1.784(6) . ?
B3 B4 1.823(5) . ?
B3 H3 1.1000 . ?
B4 B10 1.791(5) . ?
B4 B9 1.795(5) . ?
B4 B5 1.811(5) . ?
B5 B11 1.757(6) . ?
B5 B10 1.763(5) . ?
B5 B6 1.767(6) . ?
B5 H5 1.1000 . ?
B6 B11 1.762(6) . ?
B6 B7 1.773(6) . ?
B6 H6 1.1000 . ?
B7 B8 1.755(7) . ?
B7 B12 1.767(6) . ?
B7 B11 1.776(6) . ?
B7 H7 1.1000 . ?
B8 B12 1.762(6) . ?
B8 B9 1.776(7) . ?
B8 H8 1.1000 . ?
B9 B12 1.775(6) . ?
B9 B10 1.786(5) . ?
B9 H9 1.1000 . ?
B10 B12 1.765(6) . ?
B10 B11 1.778(6) . ?
B10 H10 1.1000 . ?
B11 B12 1.776(6) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.382(5) . ?
C5 C6 1.375(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.366(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.370(6) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?

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
C4 S1 C1 105.21(15) . . ?
B4 O1 H1 110(3) . . ?
C4 N1 C8 116.5(3) . . ?
B5 C1 B3 114.4(3) . . ?
B5 C1 C2 109.5(2) . . ?
B3 C1 C2 59.8(2) . . ?
B5 C1 B6 62.1(2) . . ?
B3 C1 B6 112.0(3) . . ?
C2 C1 B6 60.1(2) . . ?
B5 C1 B4 63.5(2) . . ?
B3 C1 B4 63.8(2) . . ?
C2 C1 B4 111.3(2) . . ?
B6 C1 B4 114.9(2) . . ?
B5 C1 S1 116.6(2) . . ?
B3 C1 S1 123.9(2) . . ?
C2 C1 S1 119.4(2) . . ?
B6 C1 S1 111.4(2) . . ?
B4 C1 S1 123.3(2) . . ?
C3 C2 B7 121.6(3) . . ?
C3 C2 B8 121.4(4) . . ?
B7 C2 B8 62.5(3) . . ?
C3 C2 B3 116.8(3) . . ?
B7 C2 B3 114.4(3) . . ?
B8 C2 B3 63.4(2) . . ?
C3 C2 C1 118.4(3) . . ?
B7 C2 C1 110.1(3) . . ?
B8 C2 C1 110.3(3) . . ?
B3 C2 C1 60.0(2) . . ?
C3 C2 B6 117.5(4) . . ?
B7 C2 B6 62.6(2) . . ?
B8 C2 B6 113.7(3) . . ?
B3 C2 B6 112.4(3) . . ?
C1 C2 B6 60.3(2) . . ?
C2 B3 C1 60.2(2) . . ?
C2 B3 B9 104.9(3) . . ?
C1 B3 B9 104.8(2) . . ?
C2 B3 B8 58.0(2) . . ?
C1 B3 B8 106.2(3) . . ?
B9 B3 B8 59.8(2) . . ?
C2 B3 B4 107.7(3) . . ?
C1 B3 B4 58.93(19) . . ?
B9 B3 B4 59.8(2) . . ?
B8 B3 B4 108.6(3) . . ?
C2 B3 H3 122.9 . . ?
C1 B3 H3 123.3 . . ?
B9 B3 H3 123.6 . . ?
B8 B3 H3 122.2 . . ?
B4 B3 H3 121.2 . . ?
O1 B4 C1 120.9(3) . . ?
O1 B4 B10 127.8(3) . . ?
C1 B4 B10 102.5(2) . . ?
O1 B4 B9 127.1(3) . . ?
C1 B4 B9 102.7(3) . . ?
B10 B4 B9 59.8(2) . . ?
O1 B4 B5 122.3(3) . . ?
C1 B4 B5 57.20(19) . . ?
B10 B4 B5 58.6(2) . . ?
B9 B4 B5 105.5(3) . . ?
O1 B4 B3 121.5(3) . . ?
C1 B4 B3 57.3(2) . . ?
B10 B4 B3 105.4(3) . . ?
B9 B4 B3 58.8(2) . . ?
B5 B4 B3 104.1(3) . . ?
C1 B5 B11 106.2(3) . . ?
C1 B5 B10 105.3(2) . . ?
B11 B5 B10 60.7(2) . . ?
C1 B5 B6 59.6(2) . . ?
B11 B5 B6 60.0(2) . . ?
B10 B5 B6 108.3(3) . . ?
C1 B5 B4 59.30(19) . . ?
B11 B5 B4 109.7(3) . . ?
B10 B5 B4 60.1(2) . . ?
B6 B5 B4 109.4(3) . . ?
C1 B5 H5 124.0 . . ?
B11 B5 H5 121.4 . . ?
B10 B5 H5 122.3 . . ?
B6 B5 H5 121.0 . . ?
B4 B5 H5 120.5 . . ?
C2 B6 C1 59.60(19) . . ?
C2 B6 B11 105.1(3) . . ?
C1 B6 B11 105.0(3) . . ?
C2 B6 B5 106.1(2) . . ?
C1 B6 B5 58.29(19) . . ?
B11 B6 B5 59.7(2) . . ?
C2 B6 B7 57.9(2) . . ?
C1 B6 B7 105.9(3) . . ?
B11 B6 B7 60.3(2) . . ?
B5 B6 B7 108.0(3) . . ?
C2 B6 H6 123.5 . . ?
C1 B6 H6 123.5 . . ?
B11 B6 H6 123.0 . . ?
B5 B6 H6 122.1 . . ?
B7 B6 H6 122.2 . . ?
C2 B7 B8 58.8(2) . . ?
C2 B7 B12 105.2(3) . . ?
B8 B7 B12 60.0(3) . . ?
C2 B7 B6 59.5(2) . . ?
B8 B7 B6 108.2(3) . . ?
B12 B7 B6 107.5(3) . . ?
C2 B7 B11 105.8(3) . . ?
B8 B7 B11 108.5(3) . . ?
B12 B7 B11 60.2(2) . . ?
B6 B7 B11 59.6(2) . . ?
C2 B7 H7 124.0 . . ?
B8 B7 H7 121.3 . . ?
B12 B7 H7 122.5 . . ?
B6 B7 H7 121.7 . . ?
B11 B7 H7 122.0 . . ?
C2 B8 B7 58.7(2) . . ?
C2 B8 B12 105.3(3) . . ?
B7 B8 B12 60.3(3) . . ?
C2 B8 B9 105.5(3) . . ?
B7 B8 B9 108.5(3) . . ?
B12 B8 B9 60.2(2) . . ?
C2 B8 B3 58.6(2) . . ?
B7 B8 B3 107.5(3) . . ?
B12 B8 B3 107.6(3) . . ?
B9 B8 B3 59.9(2) . . ?
C2 B8 H8 124.3 . . ?
B7 B8 H8 121.4 . . ?
B12 B8 H8 122.2 . . ?
B9 B8 H8 121.9 . . ?
B3 B8 H8 122.0 . . ?
B12 B9 B8 59.5(2) . . ?
B12 B9 B3 107.4(3) . . ?
B8 B9 B3 60.3(2) . . ?
B12 B9 B10 59.4(2) . . ?
B8 B9 B10 107.4(3) . . ?
B3 B9 B10 107.6(3) . . ?
B12 B9 B4 108.7(3) . . ?
B8 B9 B4 110.3(3) . . ?
B3 B9 B4 61.4(2) . . ?
B10 B9 B4 60.0(2) . . ?
B12 B9 H9 122.3 . . ?
B8 B9 H9 121.3 . . ?
B3 B9 H9 121.6 . . ?
B10 B9 H9 122.5 . . ?
B4 B9 H9 120.1 . . ?
B5 B10 B12 107.7(3) . . ?
B5 B10 B11 59.5(2) . . ?
B12 B10 B11 60.2(2) . . ?
B5 B10 B9 107.9(3) . . ?
B12 B10 B9 60.0(2) . . ?
B11 B10 B9 108.0(3) . . ?
B5 B10 B4 61.3(2) . . ?
B12 B10 B4 109.3(3) . . ?
B11 B10 B4 109.6(3) . . ?
B9 B10 B4 60.2(2) . . ?
B5 B10 H10 121.9 . . ?
B12 B10 H10 121.5 . . ?
B11 B10 H10 121.5 . . ?
B9 B10 H10 122.0 . . ?
B4 B10 H10 120.2 . . ?
B5 B11 B6 60.3(2) . . ?
B5 B11 B12 107.5(3) . . ?
B6 B11 B12 107.6(3) . . ?
B5 B11 B7 108.3(3) . . ?
B6 B11 B7 60.1(2) . . ?
B12 B11 B7 59.7(3) . . ?
B5 B11 B10 59.8(2) . . ?
B6 B11 B10 107.9(3) . . ?
B12 B11 B10 59.5(2) . . ?
B7 B11 B10 107.6(3) . . ?
B5 B11 H11 121.6 . . ?
B6 B11 H11 121.7 . . ?
B12 B11 H11 122.3 . . ?
B7 B11 H11 121.7 . . ?
B10 B11 H11 122.0 . . ?
B8 B12 B10 108.9(3) . . ?
B8 B12 B7 59.6(3) . . ?
B10 B12 B7 108.6(3) . . ?
B8 B12 B9 60.3(3) . . ?
B10 B12 B9 60.6(2) . . ?
B7 B12 B9 108.0(3) . . ?
B8 B12 B11 108.2(3) . . ?
B10 B12 B11 60.3(2) . . ?
B7 B12 B11 60.2(2) . . ?
B9 B12 B11 108.6(3) . . ?
B8 B12 H12 121.5 . . ?
B10 B12 H12 121.0 . . ?
B7 B12 H12 121.8 . . ?
B9 B12 H12 121.4 . . ?
B11 B12 H12 121.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 123.7(3) . . ?
N1 C4 S1 118.4(2) . . ?
C5 C4 S1 117.7(3) . . ?
C6 C5 C4 118.2(4) . . ?
C6 C5 H5A 120.9 . . ?
C4 C5 H5A 120.9 . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 H7A 120.4 . . ?
C8 C7 H7A 120.4 . . ?
N1 C8 C7 123.4(4) . . ?
N1 C8 H8A 118.3 . . ?
C7 C8 H8A 118.3 . . ?

_refine_diff_density_max         0.252
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_200927c_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2039190'
loop_
_audit_author_name
_audit_author_address
'Shu-ting Guo'
;Fudan University
China
;
_audit_update_record             
;
2020-10-18 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;
_audit_creation_date             2020-10-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H16 B10 Br N S'
_chemical_formula_sum            'C8 H16 B10 Br N S'
_chemical_formula_weight         346.29
_chemical_absolute_configuration ?
_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 0.0150 0.0070 '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 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9500 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4250 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.880(3)
_cell_length_b                   12.558(3)
_cell_length_c                   14.122(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1574.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4710
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      56.64
_cell_measurement_theta_min      4.10
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    3.121
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.4961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1441 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.6604.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10415
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.948
_diffrn_reflns_theta_min         5.119
_diffrn_ambient_temperature      200.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2618
_reflns_number_total             3089
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3089
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1088
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.49(5) 0.51(5)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5A), C6(H6A), C7(H7A), C8(H8A)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
3.c Boron cage BH refined with riding coordinates:
 B3(H3), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11), B12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br1 Br 0.41727(7) 0.70268(5) 0.95833(4) 0.0456(2) Uani 1 1 d . . . . .
S1 S 0.56387(16) 0.54715(12) 0.77102(9) 0.0394(3) Uani 1 1 d . . . . .
N1 N 0.6081(7) 0.6709(4) 0.6191(4) 0.0514(14) Uani 1 1 d . . . . .
C1 C 0.3656(6) 0.5665(4) 0.7716(4) 0.0305(11) Uani 1 1 d . . . . .
C2 C 0.2516(6) 0.4621(4) 0.7434(4) 0.0322(11) Uani 1 1 d . . . . .
B3 B 0.2806(7) 0.4938(5) 0.8609(4) 0.0342(14) Uani 1 1 d . . . . .
H3 H 0.344365 0.442209 0.911680 0.041 Uiso 1 1 calc R . . . .
B4 B 0.2880(7) 0.6365(5) 0.8646(4) 0.0302(13) Uani 1 1 d . . . . .
B5 B 0.2755(7) 0.6846(5) 0.7468(4) 0.0338(14) Uani 1 1 d . . . . .
H5 H 0.334232 0.759280 0.724057 0.041 Uiso 1 1 calc R . . . .
B6 B 0.2592(7) 0.5715(5) 0.6698(4) 0.0322(14) Uani 1 1 d . . . . .
H6 H 0.308567 0.570190 0.596804 0.039 Uiso 1 1 calc R . . . .
B7 B 0.0998(8) 0.4580(5) 0.8172(5) 0.0395(14) Uani 1 1 d . . . . .
H7 H 0.042090 0.383212 0.840635 0.047 Uiso 1 1 calc R . . . .
B8 B 0.1199(7) 0.5703(5) 0.8935(5) 0.0351(14) Uani 1 1 d . . . . .
H8 H 0.074999 0.569863 0.967622 0.042 Uiso 1 1 calc R . . . .
B9 B 0.1164(7) 0.6874(5) 0.8217(4) 0.0377(15) Uani 1 1 d . . . . .
H9 H 0.067794 0.764123 0.848200 0.045 Uiso 1 1 calc R . . . .
B10 B 0.0984(8) 0.6478(5) 0.7011(4) 0.0373(14) Uani 1 1 d . . . . .
H10 H 0.038758 0.698421 0.647682 0.045 Uiso 1 1 calc R . . . .
B11 B 0.0874(8) 0.5069(5) 0.6987(5) 0.0393(14) Uani 1 1 d . . . . .
H11 H 0.020538 0.463813 0.643401 0.047 Uiso 1 1 calc R . . . .
B12 B 0.0005(8) 0.5772(6) 0.7919(5) 0.0438(16) Uani 1 1 d . . . . .
H12 H -0.124987 0.581241 0.798721 0.053 Uiso 1 1 calc R . . . .
C3 C 0.3248(8) 0.3608(5) 0.7064(5) 0.0477(16) Uani 1 1 d . . . . .
H3A H 0.246792 0.312674 0.682253 0.072 Uiso 1 1 calc GR . . . .
H3B H 0.379655 0.325709 0.757940 0.072 Uiso 1 1 calc GR . . . .
H3C H 0.394953 0.378588 0.655280 0.072 Uiso 1 1 calc GR . . . .
C4 C 0.6233(6) 0.5728(5) 0.6517(4) 0.0349(13) Uani 1 1 d . . . . .
C5 C 0.6937(6) 0.4920(5) 0.6039(4) 0.0430(14) Uani 1 1 d . . . . .
H5A H 0.701403 0.422927 0.630910 0.052 Uiso 1 1 calc R . . . .
C6 C 0.7533(8) 0.5133(6) 0.5154(4) 0.0498(16) Uani 1 1 d . . . . .
H6A H 0.802667 0.459334 0.479944 0.060 Uiso 1 1 calc R . . . .
C7 C 0.7389(8) 0.6153(6) 0.4799(4) 0.0553(17) Uani 1 1 d . . . . .
H7A H 0.779015 0.633191 0.419613 0.066 Uiso 1 1 calc R . . . .
C8 C 0.6661(9) 0.6899(6) 0.5332(5) 0.0597(18) Uani 1 1 d . . . . .
H8A H 0.655818 0.759604 0.507774 0.072 Uiso 1 1 calc R . . . .


_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
Br1 B4 1.939(6) . ?
S1 C1 1.777(5) . ?
S1 C4 1.795(5) . ?
N1 C4 1.322(8) . ?
N1 C8 1.340(9) . ?
C1 C2 1.704(7) . ?
C1 B3 1.730(8) . ?
C1 B4 1.723(8) . ?
C1 B5 1.722(8) . ?
C1 B6 1.722(7) . ?
C2 B3 1.726(8) . ?
C2 B6 1.724(8) . ?
C2 B7 1.705(8) . ?
C2 B11 1.686(8) . ?
C2 C3 1.521(8) . ?
B3 H3 1.1200 . ?
B3 B4 1.793(9) . ?
B3 B7 1.778(9) . ?
B3 B8 1.781(9) . ?
B4 B5 1.773(8) . ?
B4 B8 1.756(8) . ?
B4 B9 1.760(9) . ?
B5 H5 1.1200 . ?
B5 B6 1.795(8) . ?
B5 B9 1.765(9) . ?
B5 B10 1.761(9) . ?
B6 H6 1.1200 . ?
B6 B10 1.775(9) . ?
B6 B11 1.776(10) . ?
B7 H7 1.1200 . ?
B7 B8 1.785(9) . ?
B7 B11 1.785(10) . ?
B7 B12 1.774(10) . ?
B8 H8 1.1200 . ?
B8 B9 1.786(9) . ?
B8 B12 1.786(9) . ?
B9 H9 1.1200 . ?
B9 B10 1.781(9) . ?
B9 B12 1.775(10) . ?
B10 H10 1.1200 . ?
B10 B11 1.773(9) . ?
B10 B12 1.784(10) . ?
B11 H11 1.1200 . ?
B11 B12 1.763(10) . ?
B12 H12 1.1200 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.370(8) . ?
C5 H5A 0.9500 . ?
C5 C6 1.384(9) . ?
C6 H6A 0.9500 . ?
C6 C7 1.381(10) . ?
C7 H7A 0.9500 . ?
C7 C8 1.365(10) . ?
C8 H8A 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
C1 S1 C4 105.7(3) . . ?
C4 N1 C8 116.3(6) . . ?
C2 C1 S1 118.8(4) . . ?
C2 C1 B3 60.4(3) . . ?
C2 C1 B4 109.5(4) . . ?
C2 C1 B5 109.8(4) . . ?
C2 C1 B6 60.4(3) . . ?
B3 C1 S1 111.3(4) . . ?
B4 C1 S1 118.0(4) . . ?
B4 C1 B3 62.6(3) . . ?
B5 C1 S1 125.3(4) . . ?
B5 C1 B3 113.6(4) . . ?
B5 C1 B4 61.9(3) . . ?
B5 C1 B6 62.8(3) . . ?
B6 C1 S1 123.0(4) . . ?
B6 C1 B3 112.9(4) . . ?
B6 C1 B4 113.5(4) . . ?
C1 C2 B3 60.6(3) . . ?
C1 C2 B6 60.3(3) . . ?
C1 C2 B7 110.5(4) . . ?
B6 C2 B3 112.9(4) . . ?
B7 C2 B3 62.4(4) . . ?
B7 C2 B6 115.0(4) . . ?
B11 C2 C1 110.2(4) . . ?
B11 C2 B3 114.3(5) . . ?
B11 C2 B6 62.7(4) . . ?
B11 C2 B7 63.6(4) . . ?
C3 C2 C1 118.1(5) . . ?
C3 C2 B3 117.4(5) . . ?
C3 C2 B6 116.3(5) . . ?
C3 C2 B7 121.5(5) . . ?
C3 C2 B11 121.3(5) . . ?
C1 B3 H3 123.5 . . ?
C1 B3 B4 58.5(3) . . ?
C1 B3 B7 105.9(4) . . ?
C1 B3 B8 104.7(4) . . ?
C2 B3 C1 59.1(3) . . ?
C2 B3 H3 123.9 . . ?
C2 B3 B4 105.3(4) . . ?
C2 B3 B7 58.2(3) . . ?
C2 B3 B8 104.7(5) . . ?
B4 B3 H3 122.8 . . ?
B7 B3 H3 122.1 . . ?
B7 B3 B4 107.2(5) . . ?
B7 B3 B8 60.2(4) . . ?
B8 B3 H3 123.5 . . ?
B8 B3 B4 58.9(4) . . ?
C1 B4 Br1 120.1(4) . . ?
C1 B4 B3 58.9(3) . . ?
C1 B4 B5 59.0(3) . . ?
C1 B4 B8 106.0(4) . . ?
C1 B4 B9 105.6(4) . . ?
B3 B4 Br1 118.0(4) . . ?
B5 B4 Br1 122.1(4) . . ?
B5 B4 B3 108.1(4) . . ?
B8 B4 Br1 123.1(4) . . ?
B8 B4 B3 60.2(4) . . ?
B8 B4 B5 109.0(4) . . ?
B8 B4 B9 61.1(4) . . ?
B9 B4 Br1 126.3(4) . . ?
B9 B4 B3 108.7(5) . . ?
B9 B4 B5 59.9(4) . . ?
C1 B5 B4 59.1(3) . . ?
C1 B5 H5 124.3 . . ?
C1 B5 B6 58.6(3) . . ?
C1 B5 B9 105.5(4) . . ?
C1 B5 B10 105.3(4) . . ?
B4 B5 H5 121.7 . . ?
B4 B5 B6 107.7(4) . . ?
B6 B5 H5 121.7 . . ?
B9 B5 B4 59.7(4) . . ?
B9 B5 H5 121.9 . . ?
B9 B5 B6 108.3(5) . . ?
B10 B5 B4 108.1(5) . . ?
B10 B5 H5 122.0 . . ?
B10 B5 B6 59.9(3) . . ?
B10 B5 B9 60.7(4) . . ?
C1 B6 C2 59.3(3) . . ?
C1 B6 B5 58.6(3) . . ?
C1 B6 H6 123.6 . . ?
C1 B6 B10 104.6(4) . . ?
C1 B6 B11 105.2(4) . . ?
C2 B6 B5 105.6(4) . . ?
C2 B6 H6 123.9 . . ?
C2 B6 B10 104.4(4) . . ?
C2 B6 B11 57.6(3) . . ?
B5 B6 H6 122.5 . . ?
B10 B6 B5 59.1(3) . . ?
B10 B6 H6 123.5 . . ?
B10 B6 B11 59.9(4) . . ?
B11 B6 B5 106.9(4) . . ?
B11 B6 H6 122.8 . . ?
C2 B7 B3 59.4(3) . . ?
C2 B7 H7 124.6 . . ?
C2 B7 B8 105.5(4) . . ?
C2 B7 B11 57.7(4) . . ?
C2 B7 B12 104.2(5) . . ?
B3 B7 H7 121.5 . . ?
B3 B7 B8 60.0(4) . . ?
B3 B7 B11 107.1(5) . . ?
B8 B7 H7 122.0 . . ?
B8 B7 B11 107.5(5) . . ?
B11 B7 H7 122.5 . . ?
B12 B7 B3 107.8(5) . . ?
B12 B7 H7 122.7 . . ?
B12 B7 B8 60.2(4) . . ?
B12 B7 B11 59.4(4) . . ?
B3 B8 B7 59.8(4) . . ?
B3 B8 H8 121.6 . . ?
B3 B8 B9 108.1(4) . . ?
B3 B8 B12 107.1(4) . . ?
B4 B8 B3 60.9(3) . . ?
B4 B8 B7 108.6(4) . . ?
B4 B8 H8 121.5 . . ?
B4 B8 B9 59.6(3) . . ?
B4 B8 B12 107.1(4) . . ?
B7 B8 H8 121.6 . . ?
B7 B8 B9 107.8(5) . . ?
B7 B8 B12 59.6(4) . . ?
B9 B8 H8 121.9 . . ?
B12 B8 H8 122.7 . . ?
B12 B8 B9 59.6(4) . . ?
B4 B9 B5 60.4(3) . . ?
B4 B9 B8 59.4(3) . . ?
B4 B9 H9 122.1 . . ?
B4 B9 B10 107.8(4) . . ?
B4 B9 B12 107.5(5) . . ?
B5 B9 B8 108.1(4) . . ?
B5 B9 H9 121.7 . . ?
B5 B9 B10 59.6(4) . . ?
B5 B9 B12 107.9(5) . . ?
B8 B9 H9 121.7 . . ?
B10 B9 B8 108.3(5) . . ?
B10 B9 H9 121.7 . . ?
B12 B9 B8 60.2(4) . . ?
B12 B9 H9 121.8 . . ?
B12 B9 B10 60.2(4) . . ?
B5 B10 B6 61.0(4) . . ?
B5 B10 B9 59.8(4) . . ?
B5 B10 H10 121.3 . . ?
B5 B10 B11 108.6(5) . . ?
B5 B10 B12 107.6(5) . . ?
B6 B10 B9 108.5(4) . . ?
B6 B10 H10 121.2 . . ?
B6 B10 B12 107.6(5) . . ?
B9 B10 H10 121.9 . . ?
B9 B10 B12 59.7(4) . . ?
B11 B10 B6 60.1(4) . . ?
B11 B10 B9 107.6(5) . . ?
B11 B10 H10 121.8 . . ?
B11 B10 B12 59.4(4) . . ?
B12 B10 H10 122.4 . . ?
C2 B11 B6 59.7(4) . . ?
C2 B11 B7 58.7(3) . . ?
C2 B11 B10 106.1(5) . . ?
C2 B11 H11 123.9 . . ?
C2 B11 B12 105.4(5) . . ?
B6 B11 B7 108.6(4) . . ?
B6 B11 H11 121.0 . . ?
B7 B11 H11 121.3 . . ?
B10 B11 B6 60.0(4) . . ?
B10 B11 B7 108.8(4) . . ?
B10 B11 H11 121.6 . . ?
B12 B11 B6 108.6(5) . . ?
B12 B11 B7 60.0(4) . . ?
B12 B11 B10 60.6(4) . . ?
B12 B11 H11 122.1 . . ?
B7 B12 B8 60.2(4) . . ?
B7 B12 B9 108.8(5) . . ?
B7 B12 B10 108.8(5) . . ?
B7 B12 H12 121.0 . . ?
B8 B12 H12 121.6 . . ?
B9 B12 B8 60.2(4) . . ?
B9 B12 B10 60.0(4) . . ?
B9 B12 H12 121.4 . . ?
B10 B12 B8 108.2(5) . . ?
B10 B12 H12 121.6 . . ?
B11 B12 B7 60.6(4) . . ?
B11 B12 B8 108.4(5) . . ?
B11 B12 B9 108.3(5) . . ?
B11 B12 B10 60.0(4) . . ?
B11 B12 H12 121.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 S1 117.7(4) . . ?
N1 C4 C5 124.4(5) . . ?
C5 C4 S1 117.6(5) . . ?
C4 C5 H5A 120.8 . . ?
C4 C5 C6 118.4(6) . . ?
C6 C5 H5A 120.8 . . ?
C5 C6 H6A 120.9 . . ?
C7 C6 C5 118.1(6) . . ?
C7 C6 H6A 120.9 . . ?
C6 C7 H7A 120.6 . . ?
C8 C7 C6 118.7(6) . . ?
C8 C7 H7A 120.6 . . ?
N1 C8 C7 124.0(6) . . ?
N1 C8 H8A 118.0 . . ?
C7 C8 H8A 118.0 . . ?

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
Br1 B4 B5 C1 108.3(5) . . . . ?
Br1 B4 B5 B6 142.4(4) . . . . ?
Br1 B4 B5 B9 -116.3(5) . . . . ?
Br1 B4 B5 B10 -154.4(4) . . . . ?
Br1 B4 B8 B3 -105.8(5) . . . . ?
Br1 B4 B8 B7 -143.3(4) . . . . ?
Br1 B4 B8 B9 116.5(5) . . . . ?
Br1 B4 B8 B12 153.8(4) . . . . ?
Br1 B4 B9 B5 109.7(5) . . . . ?
Br1 B4 B9 B8 -111.7(5) . . . . ?
Br1 B4 B9 B10 147.1(4) . . . . ?
Br1 B4 B9 B12 -149.3(4) . . . . ?
S1 C1 C2 B3 99.5(4) . . . . ?
S1 C1 C2 B6 -113.7(4) . . . . ?
S1 C1 C2 B7 138.4(4) . . . . ?
S1 C1 C2 B11 -153.3(4) . . . . ?
S1 C1 C2 C3 -7.8(6) . . . . ?
S1 C1 B3 C2 -111.9(4) . . . . ?
S1 C1 B3 B4 111.4(4) . . . . ?
S1 C1 B3 B7 -147.8(4) . . . . ?
S1 C1 B3 B8 149.5(4) . . . . ?
S1 C1 B4 Br1 5.6(6) . . . . ?
S1 C1 B4 B3 -100.8(4) . . . . ?
S1 C1 B4 B5 117.2(4) . . . . ?
S1 C1 B4 B8 -139.9(4) . . . . ?
S1 C1 B4 B9 156.4(4) . . . . ?
S1 C1 B5 B4 -105.9(5) . . . . ?
S1 C1 B5 B6 112.7(5) . . . . ?
S1 C1 B5 B9 -145.0(4) . . . . ?
S1 C1 B5 B10 151.9(4) . . . . ?
S1 C1 B6 C2 107.0(4) . . . . ?
S1 C1 B6 B5 -116.1(5) . . . . ?
S1 C1 B6 B10 -154.7(4) . . . . ?
S1 C1 B6 B11 143.0(4) . . . . ?
S1 C4 C5 C6 -173.8(5) . . . . ?
N1 C4 C5 C6 -0.1(9) . . . . ?
C1 S1 C4 N1 65.6(5) . . . . ?
C1 S1 C4 C5 -120.3(4) . . . . ?
C1 C2 B3 B4 37.4(4) . . . . ?
C1 C2 B3 B7 138.4(4) . . . . ?
C1 C2 B3 B8 98.5(4) . . . . ?
C1 C2 B6 B5 -37.3(4) . . . . ?
C1 C2 B6 B10 -98.7(4) . . . . ?
C1 C2 B6 B11 -137.7(4) . . . . ?
C1 C2 B7 B3 -38.1(4) . . . . ?
C1 C2 B7 B8 1.8(6) . . . . ?
C1 C2 B7 B11 103.0(4) . . . . ?
C1 C2 B7 B12 64.4(5) . . . . ?
C1 C2 B11 B6 38.5(4) . . . . ?
C1 C2 B11 B7 -103.5(5) . . . . ?
C1 C2 B11 B10 -1.0(6) . . . . ?
C1 C2 B11 B12 -64.3(6) . . . . ?
C1 B3 B4 Br1 -110.1(4) . . . . ?
C1 B3 B4 B5 33.8(4) . . . . ?
C1 B3 B4 B8 135.8(4) . . . . ?
C1 B3 B4 B9 97.3(4) . . . . ?
C1 B3 B7 C2 36.3(4) . . . . ?
C1 B3 B7 B8 -98.1(5) . . . . ?
C1 B3 B7 B11 2.6(6) . . . . ?
C1 B3 B7 B12 -59.9(6) . . . . ?
C1 B3 B8 B4 -37.9(4) . . . . ?
C1 B3 B8 B7 100.2(5) . . . . ?
C1 B3 B8 B9 -0.3(6) . . . . ?
C1 B3 B8 B12 62.5(5) . . . . ?
C1 B4 B5 B6 34.0(4) . . . . ?
C1 B4 B5 B9 135.3(5) . . . . ?
C1 B4 B5 B10 97.3(4) . . . . ?
C1 B4 B8 B3 38.4(4) . . . . ?
C1 B4 B8 B7 0.9(6) . . . . ?
C1 B4 B8 B9 -99.3(4) . . . . ?
C1 B4 B8 B12 -62.0(5) . . . . ?
C1 B4 B9 B5 -38.7(4) . . . . ?
C1 B4 B9 B8 99.9(4) . . . . ?
C1 B4 B9 B10 -1.3(6) . . . . ?
C1 B4 B9 B12 62.3(5) . . . . ?
C1 B5 B6 C2 37.6(4) . . . . ?
C1 B5 B6 B10 135.3(5) . . . . ?
C1 B5 B6 B11 97.8(4) . . . . ?
C1 B5 B9 B4 38.7(4) . . . . ?
C1 B5 B9 B8 2.0(6) . . . . ?
C1 B5 B9 B10 -99.1(5) . . . . ?
C1 B5 B9 B12 -61.6(6) . . . . ?
C1 B5 B10 B6 -38.5(4) . . . . ?
C1 B5 B10 B9 99.5(5) . . . . ?
C1 B5 B10 B11 -0.5(6) . . . . ?
C1 B5 B10 B12 62.3(5) . . . . ?
C1 B6 B10 B5 38.3(4) . . . . ?
C1 B6 B10 B9 0.7(6) . . . . ?
C1 B6 B10 B11 -99.3(4) . . . . ?
C1 B6 B10 B12 -62.4(6) . . . . ?
C1 B6 B11 C2 -36.8(4) . . . . ?
C1 B6 B11 B7 -3.1(6) . . . . ?
C1 B6 B11 B10 98.3(4) . . . . ?
C1 B6 B11 B12 60.6(6) . . . . ?
C2 C1 B3 B4 -136.7(5) . . . . ?
C2 C1 B3 B7 -35.9(4) . . . . ?
C2 C1 B3 B8 -98.6(5) . . . . ?
C2 C1 B4 Br1 145.7(4) . . . . ?
C2 C1 B4 B3 39.2(4) . . . . ?
C2 C1 B4 B5 -102.7(4) . . . . ?
C2 C1 B4 B8 0.2(5) . . . . ?
C2 C1 B4 B9 -63.5(5) . . . . ?
C2 C1 B5 B4 102.1(4) . . . . ?
C2 C1 B5 B6 -39.2(4) . . . . ?
C2 C1 B5 B9 63.1(5) . . . . ?
C2 C1 B5 B10 -0.1(5) . . . . ?
C2 C1 B6 B5 136.8(4) . . . . ?
C2 C1 B6 B10 98.3(5) . . . . ?
C2 C1 B6 B11 36.0(4) . . . . ?
C2 B3 B4 Br1 -147.7(4) . . . . ?
C2 B3 B4 C1 -37.6(4) . . . . ?
C2 B3 B4 B5 -3.8(6) . . . . ?
C2 B3 B4 B8 98.2(5) . . . . ?
C2 B3 B4 B9 59.7(5) . . . . ?
C2 B3 B7 B8 -134.4(5) . . . . ?
C2 B3 B7 B11 -33.7(4) . . . . ?
C2 B3 B7 B12 -96.3(5) . . . . ?
C2 B3 B8 B4 -99.2(4) . . . . ?
C2 B3 B8 B7 38.9(4) . . . . ?
C2 B3 B8 B9 -61.6(5) . . . . ?
C2 B3 B8 B12 1.2(6) . . . . ?
C2 B6 B10 B5 99.8(4) . . . . ?
C2 B6 B10 B9 62.2(6) . . . . ?
C2 B6 B10 B11 -37.9(4) . . . . ?
C2 B6 B10 B12 -1.0(6) . . . . ?
C2 B6 B11 B7 33.7(4) . . . . ?
C2 B6 B11 B10 135.1(4) . . . . ?
C2 B6 B11 B12 97.4(5) . . . . ?
C2 B7 B8 B3 -39.6(4) . . . . ?
C2 B7 B8 B4 -1.7(6) . . . . ?
C2 B7 B8 B9 61.4(5) . . . . ?
C2 B7 B8 B12 97.7(5) . . . . ?
C2 B7 B11 B6 -34.1(4) . . . . ?
C2 B7 B11 B10 -97.9(5) . . . . ?
C2 B7 B11 B12 -135.3(5) . . . . ?
C2 B7 B12 B8 -99.9(5) . . . . ?
C2 B7 B12 B9 -63.1(6) . . . . ?
C2 B7 B12 B10 0.8(6) . . . . ?
C2 B7 B12 B11 37.8(4) . . . . ?
C2 B11 B12 B7 -38.6(4) . . . . ?
C2 B11 B12 B8 -0.7(6) . . . . ?
C2 B11 B12 B9 63.1(6) . . . . ?
C2 B11 B12 B10 100.1(5) . . . . ?
B3 C1 C2 B6 146.8(4) . . . . ?
B3 C1 C2 B7 38.9(4) . . . . ?
B3 C1 C2 B11 107.3(5) . . . . ?
B3 C1 C2 C3 -107.3(6) . . . . ?
B3 C1 B4 Br1 106.5(5) . . . . ?
B3 C1 B4 B5 -141.9(5) . . . . ?
B3 C1 B4 B8 -39.0(4) . . . . ?
B3 C1 B4 B9 -102.8(5) . . . . ?
B3 C1 B5 B4 36.7(4) . . . . ?
B3 C1 B5 B6 -104.6(5) . . . . ?
B3 C1 B5 B9 -2.4(6) . . . . ?
B3 C1 B5 B10 -65.5(5) . . . . ?
B3 C1 B6 C2 -31.1(4) . . . . ?
B3 C1 B6 B5 105.8(5) . . . . ?
B3 C1 B6 B10 67.2(6) . . . . ?
B3 C1 B6 B11 5.0(6) . . . . ?
B3 C2 B6 C1 31.2(4) . . . . ?
B3 C2 B6 B5 -6.1(6) . . . . ?
B3 C2 B6 B10 -67.5(5) . . . . ?
B3 C2 B6 B11 -106.6(5) . . . . ?
B3 C2 B7 B8 39.9(4) . . . . ?
B3 C2 B7 B11 141.1(5) . . . . ?
B3 C2 B7 B12 102.5(5) . . . . ?
B3 C2 B11 B6 104.4(5) . . . . ?
B3 C2 B11 B7 -37.6(4) . . . . ?
B3 C2 B11 B10 64.8(6) . . . . ?
B3 C2 B11 B12 1.6(6) . . . . ?
B3 B4 B5 C1 -33.7(4) . . . . ?
B3 B4 B5 B6 0.3(6) . . . . ?
B3 B4 B5 B9 101.6(5) . . . . ?
B3 B4 B5 B10 63.6(5) . . . . ?
B3 B4 B8 B7 -37.5(4) . . . . ?
B3 B4 B8 B9 -137.7(5) . . . . ?
B3 B4 B8 B12 -100.4(5) . . . . ?
B3 B4 B9 B5 -100.6(5) . . . . ?
B3 B4 B9 B8 38.1(4) . . . . ?
B3 B4 B9 B10 -63.1(6) . . . . ?
B3 B4 B9 B12 0.4(6) . . . . ?
B3 B7 B8 B4 38.0(4) . . . . ?
B3 B7 B8 B9 101.0(5) . . . . ?
B3 B7 B8 B12 137.4(5) . . . . ?
B3 B7 B11 C2 34.4(4) . . . . ?
B3 B7 B11 B6 0.3(6) . . . . ?
B3 B7 B11 B10 -63.5(6) . . . . ?
B3 B7 B11 B12 -100.9(5) . . . . ?
B3 B7 B12 B8 -38.0(4) . . . . ?
B3 B7 B12 B9 -1.1(6) . . . . ?
B3 B7 B12 B10 62.7(6) . . . . ?
B3 B7 B12 B11 99.8(5) . . . . ?
B3 B8 B9 B4 -38.2(4) . . . . ?
B3 B8 B9 B5 -1.1(6) . . . . ?
B3 B8 B9 B10 62.0(6) . . . . ?
B3 B8 B9 B12 99.6(5) . . . . ?
B3 B8 B12 B7 37.8(4) . . . . ?
B3 B8 B12 B9 -101.4(5) . . . . ?
B3 B8 B12 B10 -63.9(6) . . . . ?
B3 B8 B12 B11 -0.4(6) . . . . ?
B4 C1 C2 B3 -40.3(4) . . . . ?
B4 C1 C2 B6 106.6(4) . . . . ?
B4 C1 C2 B7 -1.3(5) . . . . ?
B4 C1 C2 B11 67.0(5) . . . . ?
B4 C1 C2 C3 -147.5(5) . . . . ?
B4 C1 B3 C2 136.7(5) . . . . ?
B4 C1 B3 B7 100.7(5) . . . . ?
B4 C1 B3 B8 38.1(4) . . . . ?
B4 C1 B5 B6 -141.3(4) . . . . ?
B4 C1 B5 B9 -39.0(4) . . . . ?
B4 C1 B5 B10 -102.2(5) . . . . ?
B4 C1 B6 C2 -99.9(4) . . . . ?
B4 C1 B6 B5 37.0(4) . . . . ?
B4 C1 B6 B10 -1.6(6) . . . . ?
B4 C1 B6 B11 -63.8(5) . . . . ?
B4 B3 B7 C2 97.7(5) . . . . ?
B4 B3 B7 B8 -36.7(4) . . . . ?
B4 B3 B7 B11 63.9(5) . . . . ?
B4 B3 B7 B12 1.4(6) . . . . ?
B4 B3 B8 B7 138.1(5) . . . . ?
B4 B3 B8 B9 37.6(4) . . . . ?
B4 B3 B8 B12 100.5(5) . . . . ?
B4 B5 B6 C1 -34.2(4) . . . . ?
B4 B5 B6 C2 3.4(5) . . . . ?
B4 B5 B6 B10 101.1(5) . . . . ?
B4 B5 B6 B11 63.5(5) . . . . ?
B4 B5 B9 B8 -36.7(4) . . . . ?
B4 B5 B9 B10 -137.8(5) . . . . ?
B4 B5 B9 B12 -100.3(5) . . . . ?
B4 B5 B10 B6 -100.4(4) . . . . ?
B4 B5 B10 B9 37.6(4) . . . . ?
B4 B5 B10 B11 -62.4(5) . . . . ?
B4 B5 B10 B12 0.5(6) . . . . ?
B4 B8 B9 B5 37.2(4) . . . . ?
B4 B8 B9 B10 100.2(5) . . . . ?
B4 B8 B9 B12 137.8(5) . . . . ?
B4 B8 B12 B7 101.8(5) . . . . ?
B4 B8 B12 B9 -37.3(4) . . . . ?
B4 B8 B12 B10 0.2(6) . . . . ?
B4 B8 B12 B11 63.7(6) . . . . ?
B4 B9 B10 B5 -37.8(4) . . . . ?
B4 B9 B10 B6 0.3(6) . . . . ?
B4 B9 B10 B11 63.8(6) . . . . ?
B4 B9 B10 B12 100.4(5) . . . . ?
B4 B9 B12 B7 0.4(6) . . . . ?
B4 B9 B12 B8 37.3(4) . . . . ?
B4 B9 B12 B10 -100.9(5) . . . . ?
B4 B9 B12 B11 -63.9(6) . . . . ?
B5 C1 C2 B3 -106.5(5) . . . . ?
B5 C1 C2 B6 40.3(4) . . . . ?
B5 C1 C2 B7 -67.6(5) . . . . ?
B5 C1 C2 B11 0.8(6) . . . . ?
B5 C1 C2 C3 146.2(5) . . . . ?
B5 C1 B3 C2 100.2(5) . . . . ?
B5 C1 B3 B4 -36.4(4) . . . . ?
B5 C1 B3 B7 64.3(5) . . . . ?
B5 C1 B3 B8 1.7(6) . . . . ?
B5 C1 B4 Br1 -111.6(5) . . . . ?
B5 C1 B4 B3 141.9(5) . . . . ?
B5 C1 B4 B8 102.9(5) . . . . ?
B5 C1 B4 B9 39.2(4) . . . . ?
B5 C1 B6 C2 -136.8(4) . . . . ?
B5 C1 B6 B10 -38.6(4) . . . . ?
B5 C1 B6 B11 -100.8(5) . . . . ?
B5 B4 B8 B3 100.5(5) . . . . ?
B5 B4 B8 B7 63.0(5) . . . . ?
B5 B4 B8 B9 -37.2(4) . . . . ?
B5 B4 B8 B12 0.1(6) . . . . ?
B5 B4 B9 B8 138.7(4) . . . . ?
B5 B4 B9 B10 37.5(4) . . . . ?
B5 B4 B9 B12 101.0(5) . . . . ?
B5 B6 B10 B9 -37.6(4) . . . . ?
B5 B6 B10 B11 -137.7(5) . . . . ?
B5 B6 B10 B12 -100.7(5) . . . . ?
B5 B6 B11 C2 -98.0(4) . . . . ?
B5 B6 B11 B7 -64.2(5) . . . . ?
B5 B6 B11 B10 37.1(4) . . . . ?
B5 B6 B11 B12 -0.6(6) . . . . ?
B5 B9 B10 B6 38.1(4) . . . . ?
B5 B9 B10 B11 101.7(5) . . . . ?
B5 B9 B10 B12 138.2(5) . . . . ?
B5 B9 B12 B7 64.1(6) . . . . ?
B5 B9 B12 B8 101.0(5) . . . . ?
B5 B9 B12 B10 -37.2(4) . . . . ?
B5 B9 B12 B11 -0.2(6) . . . . ?
B5 B10 B11 C2 0.9(6) . . . . ?
B5 B10 B11 B6 -38.4(4) . . . . ?
B5 B10 B11 B7 62.8(6) . . . . ?
B5 B10 B11 B12 99.9(5) . . . . ?
B5 B10 B12 B7 -64.2(6) . . . . ?
B5 B10 B12 B8 -0.4(6) . . . . ?
B5 B10 B12 B9 37.2(4) . . . . ?
B5 B10 B12 B11 -101.6(5) . . . . ?
B6 C1 C2 B3 -146.8(4) . . . . ?
B6 C1 C2 B7 -107.9(5) . . . . ?
B6 C1 C2 B11 -39.6(4) . . . . ?
B6 C1 C2 C3 105.9(5) . . . . ?
B6 C1 B3 C2 31.1(4) . . . . ?
B6 C1 B3 B4 -105.5(5) . . . . ?
B6 C1 B3 B7 -4.8(6) . . . . ?
B6 C1 B3 B8 -67.4(5) . . . . ?
B6 C1 B4 Br1 -148.9(4) . . . . ?
B6 C1 B4 B3 104.6(5) . . . . ?
B6 C1 B4 B5 -37.3(4) . . . . ?
B6 C1 B4 B8 65.6(5) . . . . ?
B6 C1 B4 B9 1.8(6) . . . . ?
B6 C1 B5 B4 141.3(4) . . . . ?
B6 C1 B5 B9 102.3(5) . . . . ?
B6 C1 B5 B10 39.1(4) . . . . ?
B6 C2 B3 C1 -31.1(4) . . . . ?
B6 C2 B3 B4 6.3(6) . . . . ?
B6 C2 B3 B7 107.3(5) . . . . ?
B6 C2 B3 B8 67.4(5) . . . . ?
B6 C2 B7 B3 -103.9(5) . . . . ?
B6 C2 B7 B8 -64.0(5) . . . . ?
B6 C2 B7 B11 37.2(4) . . . . ?
B6 C2 B7 B12 -1.5(6) . . . . ?
B6 C2 B11 B7 -142.0(4) . . . . ?
B6 C2 B11 B10 -39.5(4) . . . . ?
B6 C2 B11 B12 -102.8(5) . . . . ?
B6 B5 B9 B4 100.2(4) . . . . ?
B6 B5 B9 B8 63.5(5) . . . . ?
B6 B5 B9 B10 -37.6(4) . . . . ?
B6 B5 B9 B12 -0.2(6) . . . . ?
B6 B5 B10 B9 138.0(5) . . . . ?
B6 B5 B10 B11 38.0(4) . . . . ?
B6 B5 B10 B12 100.8(5) . . . . ?
B6 B10 B11 C2 39.3(4) . . . . ?
B6 B10 B11 B7 101.2(5) . . . . ?
B6 B10 B11 B12 138.3(5) . . . . ?
B6 B10 B12 B7 0.1(6) . . . . ?
B6 B10 B12 B8 64.0(6) . . . . ?
B6 B10 B12 B9 101.5(5) . . . . ?
B6 B10 B12 B11 -37.2(4) . . . . ?
B6 B11 B12 B7 -101.2(5) . . . . ?
B6 B11 B12 B8 -63.3(6) . . . . ?
B6 B11 B12 B9 0.5(6) . . . . ?
B6 B11 B12 B10 37.5(4) . . . . ?
B7 C2 B3 C1 -138.4(4) . . . . ?
B7 C2 B3 B4 -101.0(5) . . . . ?
B7 C2 B3 B8 -39.9(4) . . . . ?
B7 C2 B6 C1 100.2(5) . . . . ?
B7 C2 B6 B5 63.0(5) . . . . ?
B7 C2 B6 B10 1.6(6) . . . . ?
B7 C2 B6 B11 -37.5(4) . . . . ?
B7 C2 B11 B6 142.0(4) . . . . ?
B7 C2 B11 B10 102.5(5) . . . . ?
B7 C2 B11 B12 39.2(5) . . . . ?
B7 B3 B4 Br1 151.5(4) . . . . ?
B7 B3 B4 C1 -98.5(5) . . . . ?
B7 B3 B4 B5 -64.7(6) . . . . ?
B7 B3 B4 B8 37.3(4) . . . . ?
B7 B3 B4 B9 -1.1(6) . . . . ?
B7 B3 B8 B4 -138.1(5) . . . . ?
B7 B3 B8 B9 -100.5(5) . . . . ?
B7 B3 B8 B12 -37.7(5) . . . . ?
B7 B8 B9 B4 -101.5(5) . . . . ?
B7 B8 B9 B5 -64.3(5) . . . . ?
B7 B8 B9 B10 -1.3(6) . . . . ?
B7 B8 B9 B12 36.3(4) . . . . ?
B7 B8 B12 B9 -139.1(4) . . . . ?
B7 B8 B12 B10 -101.6(5) . . . . ?
B7 B8 B12 B11 -38.1(5) . . . . ?
B7 B11 B12 B8 37.9(5) . . . . ?
B7 B11 B12 B9 101.7(5) . . . . ?
B7 B11 B12 B10 138.7(5) . . . . ?
B8 B3 B4 Br1 114.2(5) . . . . ?
B8 B3 B4 C1 -135.8(4) . . . . ?
B8 B3 B4 B5 -102.0(5) . . . . ?
B8 B3 B4 B9 -38.5(4) . . . . ?
B8 B3 B7 C2 134.4(5) . . . . ?
B8 B3 B7 B11 100.7(5) . . . . ?
B8 B3 B7 B12 38.1(4) . . . . ?
B8 B4 B5 C1 -97.6(4) . . . . ?
B8 B4 B5 B6 -63.6(5) . . . . ?
B8 B4 B5 B9 37.7(4) . . . . ?
B8 B4 B5 B10 -0.3(6) . . . . ?
B8 B4 B9 B5 -138.7(4) . . . . ?
B8 B4 B9 B10 -101.2(5) . . . . ?
B8 B4 B9 B12 -37.6(4) . . . . ?
B8 B7 B11 C2 97.6(5) . . . . ?
B8 B7 B11 B6 63.4(6) . . . . ?
B8 B7 B11 B10 -0.3(6) . . . . ?
B8 B7 B11 B12 -37.7(4) . . . . ?
B8 B7 B12 B9 36.9(4) . . . . ?
B8 B7 B12 B10 100.7(5) . . . . ?
B8 B7 B12 B11 137.8(5) . . . . ?
B8 B9 B10 B5 -100.6(5) . . . . ?
B8 B9 B10 B6 -62.5(6) . . . . ?
B8 B9 B10 B11 1.1(6) . . . . ?
B8 B9 B10 B12 37.6(4) . . . . ?
B8 B9 B12 B7 -36.8(4) . . . . ?
B8 B9 B12 B10 -138.1(5) . . . . ?
B8 B9 B12 B11 -101.2(5) . . . . ?
B9 B4 B5 C1 -135.3(5) . . . . ?
B9 B4 B5 B6 -101.3(5) . . . . ?
B9 B4 B5 B10 -38.0(4) . . . . ?
B9 B4 B8 B3 137.7(5) . . . . ?
B9 B4 B8 B7 100.2(5) . . . . ?
B9 B4 B8 B12 37.3(4) . . . . ?
B9 B5 B6 C1 -97.3(5) . . . . ?
B9 B5 B6 C2 -59.7(5) . . . . ?
B9 B5 B6 B10 38.0(4) . . . . ?
B9 B5 B6 B11 0.5(6) . . . . ?
B9 B5 B10 B6 -138.0(5) . . . . ?
B9 B5 B10 B11 -100.0(5) . . . . ?
B9 B5 B10 B12 -37.1(4) . . . . ?
B9 B8 B12 B7 139.1(4) . . . . ?
B9 B8 B12 B10 37.5(4) . . . . ?
B9 B8 B12 B11 101.0(5) . . . . ?
B9 B10 B11 C2 -62.3(6) . . . . ?
B9 B10 B11 B6 -101.6(5) . . . . ?
B9 B10 B11 B7 -0.4(7) . . . . ?
B9 B10 B11 B12 36.7(5) . . . . ?
B9 B10 B12 B7 -101.4(5) . . . . ?
B9 B10 B12 B8 -37.6(4) . . . . ?
B9 B10 B12 B11 -138.8(5) . . . . ?
B10 B5 B6 C1 -135.3(5) . . . . ?
B10 B5 B6 C2 -97.7(5) . . . . ?
B10 B5 B6 B11 -37.5(4) . . . . ?
B10 B5 B9 B4 137.8(5) . . . . ?
B10 B5 B9 B8 101.1(5) . . . . ?
B10 B5 B9 B12 37.5(4) . . . . ?
B10 B6 B11 C2 -135.1(4) . . . . ?
B10 B6 B11 B7 -101.4(5) . . . . ?
B10 B6 B11 B12 -37.7(4) . . . . ?
B10 B9 B12 B7 101.3(5) . . . . ?
B10 B9 B12 B8 138.1(5) . . . . ?
B10 B9 B12 B11 36.9(5) . . . . ?
B10 B11 B12 B7 -138.7(5) . . . . ?
B10 B11 B12 B8 -100.8(5) . . . . ?
B10 B11 B12 B9 -37.0(5) . . . . ?
B11 C2 B3 C1 -100.3(5) . . . . ?
B11 C2 B3 B4 -62.9(6) . . . . ?
B11 C2 B3 B7 38.1(5) . . . . ?
B11 C2 B3 B8 -1.8(6) . . . . ?
B11 C2 B6 C1 137.7(4) . . . . ?
B11 C2 B6 B5 100.4(5) . . . . ?
B11 C2 B6 B10 39.1(4) . . . . ?
B11 C2 B7 B3 -141.1(5) . . . . ?
B11 C2 B7 B8 -101.2(5) . . . . ?
B11 C2 B7 B12 -38.7(4) . . . . ?
B11 B6 B10 B5 137.7(5) . . . . ?
B11 B6 B10 B9 100.1(5) . . . . ?
B11 B6 B10 B12 37.0(4) . . . . ?
B11 B7 B8 B3 -100.0(5) . . . . ?
B11 B7 B8 B4 -62.1(6) . . . . ?
B11 B7 B8 B9 1.0(6) . . . . ?
B11 B7 B8 B12 37.3(5) . . . . ?
B11 B7 B12 B8 -137.8(5) . . . . ?
B11 B7 B12 B9 -100.9(5) . . . . ?
B11 B7 B12 B10 -37.1(5) . . . . ?
B11 B10 B12 B7 37.4(5) . . . . ?
B11 B10 B12 B8 101.2(5) . . . . ?
B11 B10 B12 B9 138.8(5) . . . . ?
B12 B7 B8 B3 -137.4(5) . . . . ?
B12 B7 B8 B4 -99.4(5) . . . . ?
B12 B7 B8 B9 -36.3(4) . . . . ?
B12 B7 B11 C2 135.3(5) . . . . ?
B12 B7 B11 B6 101.1(5) . . . . ?
B12 B7 B11 B10 37.4(5) . . . . ?
B12 B8 B9 B4 -137.8(5) . . . . ?
B12 B8 B9 B5 -100.7(5) . . . . ?
B12 B8 B9 B10 -37.6(4) . . . . ?
B12 B9 B10 B5 -138.2(5) . . . . ?
B12 B9 B10 B6 -100.0(5) . . . . ?
B12 B9 B10 B11 -36.5(5) . . . . ?
B12 B10 B11 C2 -98.9(5) . . . . ?
B12 B10 B11 B6 -138.3(5) . . . . ?
B12 B10 B11 B7 -37.1(5) . . . . ?
C3 C2 B3 C1 108.5(5) . . . . ?
C3 C2 B3 B4 145.8(5) . . . . ?
C3 C2 B3 B7 -113.2(6) . . . . ?
C3 C2 B3 B8 -153.0(5) . . . . ?
C3 C2 B6 C1 -108.8(5) . . . . ?
C3 C2 B6 B5 -146.1(5) . . . . ?
C3 C2 B6 B10 152.5(5) . . . . ?
C3 C2 B6 B11 113.5(6) . . . . ?
C3 C2 B7 B3 106.7(6) . . . . ?
C3 C2 B7 B8 146.7(5) . . . . ?
C3 C2 B7 B11 -112.1(6) . . . . ?
C3 C2 B7 B12 -150.8(5) . . . . ?
C3 C2 B11 B6 -105.7(6) . . . . ?
C3 C2 B11 B7 112.3(6) . . . . ?
C3 C2 B11 B10 -145.2(5) . . . . ?
C3 C2 B11 B12 151.6(5) . . . . ?
C4 S1 C1 C2 87.4(4) . . . . ?
C4 S1 C1 B3 154.4(4) . . . . ?
C4 S1 C1 B4 -136.2(4) . . . . ?
C4 S1 C1 B5 -62.3(5) . . . . ?
C4 S1 C1 B6 15.7(5) . . . . ?
C4 N1 C8 C7 -0.6(11) . . . . ?
C4 C5 C6 C7 0.2(9) . . . . ?
C5 C6 C7 C8 -0.5(10) . . . . ?
C6 C7 C8 N1 0.7(12) . . . . ?
C8 N1 C4 S1 174.0(5) . . . . ?
C8 N1 C4 C5 0.3(9) . . . . ?

_shelx_SHELXL_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49(5)
2 0.51(5)

####################################################################### 
# 
# 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_ga_200826g_a
_database_code_depnum_ccdc_archive 'CCDC 2039186'
loop_
_audit_author_name
_audit_author_address
'Shu-ting Guo'
;Fudan University
China
;
_audit_update_record             
;
2020-10-18 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;
_audit_creation_date             2020-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H29 B9 N Rh S, C H Cl3'
_chemical_formula_sum            'C18 H30 B9 Cl3 N Rh S'
_chemical_formula_weight         599.04
_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 0.0148 0.0070 '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 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.0162 2.8654 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
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'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.1460(7)
_cell_length_b                   9.4000(4)
_cell_length_c                   16.8416(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.623(2)
_cell_angle_gamma                90
_cell_volume                     2690.41(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.29
_cell_measurement_theta_min      4.53
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.394
_exptl_absorpt_coefficient_mu    5.724
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.4531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1435 before and 0.0883 after correction.
The Ratio of minimum to maximum transmission is 0.6028.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14358
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.454
_diffrn_reflns_theta_min         4.527
_diffrn_ambient_temperature      173.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2905
_reflns_number_total             3069
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.644
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3069
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+1.3415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{B6, C2'}
{B5, B5'}
{B4, B4'}
{B3, B3'}
{B2, B2'}
{B1, B1'}
{C3, N1}
{C4, C4'}
{C5, C5'}
3. Restrained distances
 B6-H6
 1.14 with sigma of 0.1
 C3-H3A = C4-H4A = C5-H5A
 1.08 with sigma of 0.1
 C12-Cl2 = C12'-Cl1' = C12'-Cl2' = C12'-Cl3'
 1.72 with sigma of 0.03
4. Uiso/Uaniso restraints and constraints
C12 \\sim C12': within 2A with sigma of 0.02 and sigma for terminal atoms of
0.05
Uanis(C12) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl3)
\\sim Ueq, Uanis(C12') \\sim Ueq, Uanis(Cl1') \\sim Ueq, Uanis(Cl2') \\sim Ueq,
Uanis(Cl3') \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(B6) = Uanis(C2')
Uanis(B5) = Uanis(B5')
Uanis(B4) = Uanis(B4')
Uanis(B3) = Uanis(B3')
Uanis(B2) = Uanis(B2')
Uanis(B1) = Uanis(B1')
Uanis(C3) = Uanis(N1)
Uanis(C4) = Uanis(C4')
Uanis(C5) = Uanis(C5')
5. Others
 Sof(C12')=Sof(Cl1')=Sof(Cl2')=Sof(Cl3')=0.5*(1-FVAR(2))
 Sof(C12)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=0.5*FVAR(2)
 Fixed Sof: B1(0.25) B2(0.25) B3(0.5) B4(0.5) B5(0.5) B6(0.5) B1'(0.25)
 B2'(0.25) B3'(0.5) B4'(0.5) B5'(0.5) C2'(0.5) C3(0.5) C4(0.5) C5(0.25) N1(0.5)
 C4'(0.5) C5'(0.25) H11A(0.5) H11B(0.5) H11C(0.5) H3A(0.5) H12(0.5)
6.a Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Rh1 Rh 0.20955(2) 0.5000 0.16694(2) 0.01783(11) Uani 1 2 d S T P A .
S1 S 0.25686(6) 0.5000 0.35364(5) 0.0359(2) Uani 1 2 d S T P . .
B1 B 0.4457(2) 0.5000 0.2025(2) 0.0232(7) Uani 0.5 2 d S T P A 1
B2 B 0.3918(2) 0.5000 0.1042(2) 0.0262(7) Uani 0.5 2 d S T P A 1
B3 B 0.39083(16) 0.6530(3) 0.16595(15) 0.0258(5) Uani 0.5 1 d . . . A 1
B4 B 0.38998(16) 0.5948(3) 0.26607(15) 0.0236(5) Uani 0.5 1 d . . . A 1
B5 B 0.30201(16) 0.5969(3) 0.10613(15) 0.0245(5) Uani 0.5 1 d . . . A 1
B6 B 0.30343(16) 0.6485(3) 0.20671(14) 0.0256(5) Uani 0.5 1 d D . . A 1
B1' B 0.4457(2) 0.5000 0.2025(2) 0.0232(7) Uani 0.5 2 d S T P A 2
B2' B 0.3918(2) 0.5000 0.1042(2) 0.0262(7) Uani 0.5 2 d S T P A 2
B3' B 0.39083(16) 0.6530(3) 0.16595(15) 0.0258(5) Uani 0.5 1 d . . . A 2
B4' B 0.38998(16) 0.5948(3) 0.26607(15) 0.0236(5) Uani 0.5 1 d . . . A 2
B5' B 0.30201(16) 0.5969(3) 0.10613(15) 0.0245(5) Uani 0.5 1 d . . . A 2
C2' C 0.30343(16) 0.6485(3) 0.20671(14) 0.0256(5) Uani 0.5 1 d . . . A 2
C1 C 0.3044(2) 0.5000 0.26599(18) 0.0214(6) Uani 1 2 d S T P A .
C2 C 0.3322(2) 0.5000 0.43765(19) 0.0291(7) Uani 1 2 d S T P A .
C3 C 0.35792(18) 0.6274(3) 0.46917(15) 0.0409(6) Uani 0.5 1 d D . . A 1
C4 C 0.4095(2) 0.6250(4) 0.53812(18) 0.0526(8) Uani 0.5 1 d D . . A 1
C5 C 0.4356(3) 0.5000 0.5739(3) 0.0552(13) Uani 0.5 2 d DS T P A 1
N1 N 0.35792(18) 0.6274(3) 0.46917(15) 0.0409(6) Uani 0.5 1 d . . . A 2
C4' C 0.4095(2) 0.6250(4) 0.53812(18) 0.0526(8) Uani 0.5 1 d . . . A 2
C5' C 0.4356(3) 0.5000 0.5739(3) 0.0552(13) Uani 0.5 2 d S T P A 2
C6 C 0.09569(14) 0.5761(3) 0.20145(13) 0.0243(5) Uani 1 1 d . . . . .
C7 C 0.10510(15) 0.6232(3) 0.12247(14) 0.0272(5) Uani 1 1 d . . . . .
C8 C 0.1098(2) 0.5000 0.0729(2) 0.0279(7) Uani 1 2 d S T P A .
C9 C 0.08463(16) 0.6711(3) 0.27030(14) 0.0314(5) Uani 1 1 d . . . . .
H9A H 0.1205 0.7524 0.2712 0.047 Uiso 1 1 calc GR . . . .
H9B H 0.0960 0.6178 0.3205 0.047 Uiso 1 1 calc GR . . . .
H9C H 0.0302 0.7052 0.2643 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.10381(18) 0.7752(3) 0.09456(17) 0.0395(6) Uani 1 1 d . . . . .
H10A H 0.0492 0.8064 0.0806 0.059 Uiso 1 1 calc GR . . . .
H10B H 0.1314 0.7827 0.0474 0.059 Uiso 1 1 calc GR . . . .
H10C H 0.1300 0.8356 0.1375 0.059 Uiso 1 1 calc GR . . . .
C11 C 0.1150(2) 0.5000 -0.0151(2) 0.0387(9) Uani 1 2 d S T P . .
H11A H 0.1498 0.4228 -0.0278 0.058 Uiso 0.5 1 calc GR . . A .
H11B H 0.1363 0.5913 -0.0304 0.058 Uiso 0.5 1 calc GR . . . .
H11C H 0.0625 0.4859 -0.0448 0.058 Uiso 0.5 1 calc GR . . . .
C12 C 0.1605(11) 0.4428(19) 0.6059(10) 0.050(4) Uani 0.263(3) 1 d D U . B 1
Cl1 Cl 0.2533(5) 0.5000 0.6408(4) 0.0747(12) Uani 0.526(6) 2 d S TU P B 1
Cl2 Cl 0.1391(3) 0.5000 0.50482(19) 0.0799(13) Uani 0.526(6) 2 d DS TU P B 1
Cl3 Cl 0.0883(3) 0.5000 0.6615(4) 0.0812(15) Uani 0.526(6) 2 d S TU P B 1
C12' C 0.1458(11) 0.444(2) 0.6331(12) 0.068(6) Uani 0.237(3) 1 d D U . B 2
Cl1' Cl 0.2365(7) 0.5000 0.6263(10) 0.164(6) Uani 0.474(6) 2 d DS TU P B 2
Cl2' Cl 0.0776(4) 0.5000 0.5528(4) 0.133(3) Uani 0.474(6) 2 d DS TU P B 2
Cl3' Cl 0.1178(3) 0.5000 0.7213(5) 0.0866(17) Uani 0.474(6) 2 d DS TU P B 2
H2 H 0.426(3) 0.5000 0.053(3) 0.039(12) Uiso 1 2 d S T P . .
H3 H 0.418(2) 0.751(3) 0.1587(18) 0.032(7) Uiso 1 1 d . . . . .
H1 H 0.512(3) 0.5000 0.215(2) 0.027(10) Uiso 1 2 d S T P . .
H6 H 0.280(2) 0.740(4) 0.2287(19) 0.041(9) Uiso 1 1 d D . . . .
H4 H 0.4090(18) 0.650(3) 0.3176(16) 0.027(7) Uiso 1 1 d . . . . .
H5 H 0.2787(19) 0.662(3) 0.0590(18) 0.031(7) Uiso 1 1 d . . . . .
H5A H 0.478(4) 0.5000 0.620(4) 0.10(3) Uiso 1 2 d DS T P . .
H3A H 0.335(4) 0.707(6) 0.452(3) 0.026(14) Uiso 0.5 1 d D . . . .
H4A H 0.431(3) 0.712(5) 0.563(3) 0.082(15) Uiso 1 1 d D . . . .
H12 H 0.168(6) 0.344(10) 0.612(5) 0.07(2) Uiso 0.5 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
Rh1 B5 2.196(2) . ?
Rh1 B5 2.196(2) 6_565 ?
Rh1 B6 2.168(3) . ?
Rh1 B6 2.168(3) 6_565 ?
Rh1 B5' 2.196(2) . ?
Rh1 B5' 2.196(2) 6_565 ?
Rh1 C2' 2.168(3) 6_565 ?
Rh1 C2' 2.168(3) . ?
Rh1 C1 2.169(3) . ?
Rh1 C7 2.180(2) 6_565 ?
Rh1 C7 2.180(2) . ?
Rh1 C8 2.171(3) . ?
S1 C1 1.778(3) . ?
S1 C2 1.785(4) . ?
B1 B2 1.786(5) . ?
B1 B3 1.783(3) 6_565 ?
B1 B3 1.783(3) . ?
B1 B4 1.768(4) . ?
B1 B4 1.768(4) 6_565 ?
B1 H1 1.12(4) . ?
B2 B3 1.776(3) 6_565 ?
B2 B3 1.776(3) . ?
B2 B5 1.793(4) 6_565 ?
B2 B5 1.793(4) . ?
B2 H2 1.10(5) . ?
B3 B4 1.775(4) . ?
B3 B5 1.790(4) . ?
B3 B6 1.730(4) . ?
B3 H3 1.05(3) . ?
B4 B4 1.782(5) 6_565 ?
B4 B6 1.750(4) . ?
B4 C1 1.717(4) . ?
B4 H4 1.03(3) . ?
B5 B5 1.822(5) 6_565 ?
B5 B6 1.759(4) . ?
B5 H5 1.04(3) . ?
B6 C1 1.715(3) . ?
B6 H6 1.04(3) . ?
B1' B2' 1.786(5) . ?
B1' B3' 1.783(3) 6_565 ?
B1' B3' 1.783(3) . ?
B1' B4' 1.768(4) . ?
B1' B4' 1.768(4) 6_565 ?
B1' H1 1.12(4) . ?
B2' B3' 1.776(3) . ?
B2' B3' 1.776(3) 6_565 ?
B2' B5' 1.793(4) . ?
B2' B5' 1.793(4) 6_565 ?
B2' H2 1.10(5) . ?
B3' B4' 1.775(4) . ?
B3' B5' 1.790(4) . ?
B3' C2' 1.730(4) . ?
B3' H3 1.05(3) . ?
B4' B4' 1.782(5) 6_565 ?
B4' C2' 1.750(4) . ?
B4' C1 1.717(4) . ?
B4' H4 1.03(3) . ?
B5' B5' 1.822(5) 6_565 ?
B5' C2' 1.759(4) . ?
B5' H5 1.04(3) . ?
C2' C1 1.715(3) . ?
C2' H6 1.04(3) . ?
C1 B4 1.717(4) 6_565 ?
C1 B6 1.715(3) 6_565 ?
C1 B4' 1.717(4) 6_565 ?
C1 C2' 1.715(3) 6_565 ?
C2 C3 1.359(3) . ?
C2 C3 1.359(3) 6_565 ?
C2 N1 1.359(3) . ?
C2 N1 1.359(3) 6_565 ?
C3 C4 1.364(4) . ?
C3 H3A 0.88(5) . ?
C4 C5 1.369(5) . ?
C4 H4A 0.97(5) . ?
C5 C4 1.369(5) 6_565 ?
C5 H5A 1.00(7) . ?
N1 C4' 1.364(4) . ?
N1 H3A 0.88(5) . ?
C4' C5' 1.369(5) . ?
C4' H4A 0.97(5) . ?
C5' C4' 1.369(5) 6_565 ?
C5' H5A 1.00(7) . ?
C6 C6 1.431(5) 6_565 ?
C6 C7 1.431(3) . ?
C6 C9 1.495(3) . ?
C7 C8 1.436(3) . ?
C7 C10 1.504(4) . ?
C8 C7 1.436(3) 6_565 ?
C8 C11 1.497(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C12 1.08(4) 6_565 ?
C12 Cl1 1.71(2) . ?
C12 Cl2 1.777(16) . ?
C12 Cl3 1.733(16) . ?
C12 H12 0.94(9) . ?
Cl1 C12 1.71(2) 6_565 ?
Cl2 C12 1.777(16) 6_565 ?
Cl3 C12 1.733(16) 6_565 ?
C12' C12' 1.05(4) 6_565 ?
C12' Cl1' 1.66(2) . ?
C12' Cl2' 1.75(2) . ?
C12' Cl3' 1.70(2) . ?
C12' H12 1.09(9) . ?
Cl1' C12' 1.66(2) 6_565 ?
Cl2' C12' 1.75(2) 6_565 ?
Cl3' C12' 1.70(2) 6_565 ?

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
B5 Rh1 B5 49.03(14) 6_565 . ?
B6 Rh1 B5 81.89(10) . 6_565 ?
B6 Rh1 B5 81.89(10) 6_565 . ?
B6 Rh1 B5 47.53(10) . . ?
B6 Rh1 B5 47.53(10) 6_565 6_565 ?
B6 Rh1 B6 80.13(14) 6_565 . ?
B6 Rh1 C1 46.57(8) 6_565 . ?
B6 Rh1 C1 46.58(8) . . ?
B6 Rh1 C7 107.85(10) 6_565 6_565 ?
B6 Rh1 C7 172.02(9) . 6_565 ?
B6 Rh1 C7 172.02(9) 6_565 . ?
B6 Rh1 C7 107.85(10) . . ?
B6 Rh1 C8 134.90(8) . . ?
B6 Rh1 C8 134.90(8) 6_565 . ?
B5' Rh1 B5' 49.03(14) 6_565 . ?
C2' Rh1 B5' 47.53(10) . . ?
C2' Rh1 B5' 81.89(10) 6_565 . ?
C2' Rh1 B5' 81.89(10) . 6_565 ?
C2' Rh1 B5' 47.53(10) 6_565 6_565 ?
C2' Rh1 C2' 80.13(14) 6_565 . ?
C2' Rh1 C1 46.57(8) 6_565 . ?
C2' Rh1 C1 46.58(8) . . ?
C2' Rh1 C7 107.85(10) . . ?
C2' Rh1 C7 172.02(9) . 6_565 ?
C2' Rh1 C7 107.85(10) 6_565 6_565 ?
C2' Rh1 C7 172.02(9) 6_565 . ?
C2' Rh1 C8 134.90(8) . . ?
C2' Rh1 C8 134.90(8) 6_565 . ?
C1 Rh1 B5 81.08(11) . 6_565 ?
C1 Rh1 B5 81.08(11) . . ?
C1 Rh1 B5' 81.08(11) . 6_565 ?
C1 Rh1 B5' 81.08(11) . . ?
C1 Rh1 C7 139.62(8) . 6_565 ?
C1 Rh1 C7 139.62(8) . . ?
C1 Rh1 C8 176.65(11) . . ?
C7 Rh1 B5 132.15(9) . 6_565 ?
C7 Rh1 B5 103.32(9) 6_565 6_565 ?
C7 Rh1 B5 103.31(9) . . ?
C7 Rh1 B5 132.15(9) 6_565 . ?
C7 Rh1 B5' 132.15(9) 6_565 . ?
C7 Rh1 B5' 132.15(9) . 6_565 ?
C7 Rh1 B5' 103.32(9) 6_565 6_565 ?
C7 Rh1 B5' 103.31(9) . . ?
C7 Rh1 C7 64.17(14) 6_565 . ?
C8 Rh1 B5 101.96(11) . . ?
C8 Rh1 B5 101.96(11) . 6_565 ?
C8 Rh1 B5' 101.96(11) . 6_565 ?
C8 Rh1 B5' 101.96(11) . . ?
C8 Rh1 C7 38.55(8) . 6_565 ?
C8 Rh1 C7 38.54(8) . . ?
C1 S1 C2 107.15(16) . . ?
B2 B1 H1 124(2) . . ?
B3 B1 B2 59.70(14) . . ?
B3 B1 B2 59.70(14) 6_565 . ?
B3 B1 B3 107.5(3) 6_565 . ?
B3 B1 H1 122.6(6) 6_565 . ?
B3 B1 H1 122.6(6) . . ?
B4 B1 B2 107.9(2) . . ?
B4 B1 B2 107.9(2) 6_565 . ?
B4 B1 B3 59.97(14) 6_565 6_565 ?
B4 B1 B3 108.2(2) 6_565 . ?
B4 B1 B3 108.2(2) . 6_565 ?
B4 B1 B3 59.97(14) . . ?
B4 B1 B4 60.5(2) . 6_565 ?
B4 B1 H1 119.7(17) . . ?
B4 B1 H1 119.7(17) 6_565 . ?
B1 B2 B5 108.8(2) . 6_565 ?
B1 B2 B5 108.8(2) . . ?
B1 B2 H2 117(3) . . ?
B3 B2 B1 60.07(14) . . ?
B3 B2 B1 60.07(14) 6_565 . ?
B3 B2 B3 108.1(2) 6_565 . ?
B3 B2 B5 60.20(15) 6_565 6_565 ?
B3 B2 B5 109.0(2) 6_565 . ?
B3 B2 B5 109.0(2) . 6_565 ?
B3 B2 B5 60.20(15) . . ?
B3 B2 H2 120.3(10) . . ?
B3 B2 H2 120.3(10) 6_565 . ?
B5 B2 B5 61.1(2) . 6_565 ?
B5 B2 H2 124(2) . . ?
B5 B2 H2 124(2) 6_565 . ?
B1 B3 B5 109.11(19) . . ?
B1 B3 H3 121.9(18) . . ?
B2 B3 B1 60.23(17) . . ?
B2 B3 B5 60.37(18) . . ?
B2 B3 H3 127.3(16) . . ?
B4 B3 B1 59.59(16) . . ?
B4 B3 B2 107.98(18) . . ?
B4 B3 B5 109.28(18) . . ?
B4 B3 H3 116.2(16) . . ?
B5 B3 H3 123.4(18) . . ?
B6 B3 B1 106.77(19) . . ?
B6 B3 B2 106.8(2) . . ?
B6 B3 B4 59.90(15) . . ?
B6 B3 B5 59.93(15) . . ?
B6 B3 H3 119.3(17) . . ?
B1 B4 B3 60.44(15) . . ?
B1 B4 B4 59.73(10) . 6_565 ?
B1 B4 H4 129.1(17) . . ?
B3 B4 B4 107.96(11) . 6_565 ?
B3 B4 H4 127.2(15) . . ?
B4 B4 H4 120.5(15) 6_565 . ?
B6 B4 B1 106.5(2) . . ?
B6 B4 B3 58.77(15) . . ?
B6 B4 B4 106.75(11) . 6_565 ?
B6 B4 H4 119.1(17) . . ?
C1 B4 B1 105.59(18) . . ?
C1 B4 B3 105.90(19) . . ?
C1 B4 B4 58.74(10) . 6_565 ?
C1 B4 B6 59.27(14) . . ?
C1 B4 H4 116.1(16) . . ?
Rh1 B5 H5 111.9(18) . . ?
B2 B5 Rh1 118.20(15) . . ?
B2 B5 B5 59.47(11) . 6_565 ?
B2 B5 H5 121.9(17) . . ?
B3 B5 Rh1 118.20(14) . . ?
B3 B5 B2 59.43(15) . . ?
B3 B5 B5 107.13(12) . 6_565 ?
B3 B5 H5 117.9(17) . . ?
B5 B5 Rh1 65.49(7) 6_565 . ?
B5 B5 H5 126.1(16) 6_565 . ?
B6 B5 Rh1 65.41(11) . . ?
B6 B5 B2 104.8(2) . . ?
B6 B5 B3 58.32(15) . . ?
B6 B5 B5 105.99(12) . 6_565 ?
B6 B5 H5 121.8(16) . . ?
Rh1 B6 H6 110(2) . . ?
B3 B6 Rh1 122.69(16) . . ?
B3 B6 B4 61.33(15) . . ?
B3 B6 B5 61.75(15) . . ?
B3 B6 H6 121(2) . . ?
B4 B6 Rh1 121.97(15) . . ?
B4 B6 B5 111.91(19) . . ?
B4 B6 H6 112.0(19) . . ?
B5 B6 Rh1 67.07(12) . . ?
B5 B6 H6 127.9(18) . . ?
C1 B6 Rh1 66.74(13) . . ?
C1 B6 B3 108.0(2) . . ?
C1 B6 B4 59.41(16) . . ?
C1 B6 B5 109.54(18) . . ?
C1 B6 H6 116.2(18) . . ?
B2' B1' H1 124(2) . . ?
B3' B1' B2' 59.70(14) . . ?
B3' B1' B2' 59.70(14) 6_565 . ?
B3' B1' B3' 107.5(3) 6_565 . ?
B3' B1' H1 122.6(6) . . ?
B3' B1' H1 122.6(6) 6_565 . ?
B4' B1' B2' 107.9(2) 6_565 . ?
B4' B1' B2' 107.9(2) . . ?
B4' B1' B3' 59.97(14) . . ?
B4' B1' B3' 59.97(14) 6_565 6_565 ?
B4' B1' B3' 108.2(2) . 6_565 ?
B4' B1' B3' 108.2(2) 6_565 . ?
B4' B1' B4' 60.5(2) . 6_565 ?
B4' B1' H1 119.7(17) 6_565 . ?
B4' B1' H1 119.7(17) . . ?
B1' B2' B5' 108.8(2) . . ?
B1' B2' B5' 108.8(2) . 6_565 ?
B1' B2' H2 117(3) . . ?
B3' B2' B1' 60.07(14) . . ?
B3' B2' B1' 60.07(14) 6_565 . ?
B3' B2' B3' 108.1(2) 6_565 . ?
B3' B2' B5' 109.0(2) . 6_565 ?
B3' B2' B5' 60.20(15) 6_565 6_565 ?
B3' B2' B5' 109.0(2) 6_565 . ?
B3' B2' B5' 60.20(15) . . ?
B3' B2' H2 120.3(10) . . ?
B3' B2' H2 120.3(10) 6_565 . ?
B5' B2' B5' 61.1(2) . 6_565 ?
B5' B2' H2 124(2) 6_565 . ?
B5' B2' H2 124(2) . . ?
B1' B3' B5' 109.11(19) . . ?
B1' B3' H3 121.9(18) . . ?
B2' B3' B1' 60.23(17) . . ?
B2' B3' B5' 60.37(18) . . ?
B2' B3' H3 127.3(16) . . ?
B4' B3' B1' 59.59(16) . . ?
B4' B3' B2' 107.98(18) . . ?
B4' B3' B5' 109.28(18) . . ?
B4' B3' H3 116.2(16) . . ?
B5' B3' H3 123.4(18) . . ?
C2' B3' B1' 106.77(19) . . ?
C2' B3' B2' 106.8(2) . . ?
C2' B3' B4' 59.90(15) . . ?
C2' B3' B5' 59.93(15) . . ?
C2' B3' H3 119.3(17) . . ?
B1' B4' B3' 60.44(15) . . ?
B1' B4' B4' 59.73(10) . 6_565 ?
B1' B4' H4 129.1(17) . . ?
B3' B4' B4' 107.96(11) . 6_565 ?
B3' B4' H4 127.2(15) . . ?
B4' B4' H4 120.5(15) 6_565 . ?
C2' B4' B1' 106.5(2) . . ?
C2' B4' B3' 58.77(15) . . ?
C2' B4' B4' 106.75(11) . 6_565 ?
C2' B4' H4 119.1(17) . . ?
C1 B4' B1' 105.59(18) . . ?
C1 B4' B3' 105.90(19) . . ?
C1 B4' B4' 58.74(10) . 6_565 ?
C1 B4' C2' 59.27(14) . . ?
C1 B4' H4 116.1(16) . . ?
Rh1 B5' H5 111.9(18) . . ?
B2' B5' Rh1 118.20(15) . . ?
B2' B5' B5' 59.47(11) . 6_565 ?
B2' B5' H5 121.9(17) . . ?
B3' B5' Rh1 118.20(14) . . ?
B3' B5' B2' 59.43(15) . . ?
B3' B5' B5' 107.13(12) . 6_565 ?
B3' B5' H5 117.9(17) . . ?
B5' B5' Rh1 65.49(7) 6_565 . ?
B5' B5' H5 126.1(16) 6_565 . ?
C2' B5' Rh1 65.41(11) . . ?
C2' B5' B2' 104.8(2) . . ?
C2' B5' B3' 58.32(15) . . ?
C2' B5' B5' 105.99(12) . 6_565 ?
C2' B5' H5 121.8(16) . . ?
Rh1 C2' H6 110(2) . . ?
B3' C2' Rh1 122.69(16) . . ?
B3' C2' B4' 61.33(15) . . ?
B3' C2' B5' 61.75(15) . . ?
B3' C2' H6 121(2) . . ?
B4' C2' Rh1 121.97(15) . . ?
B4' C2' B5' 111.91(19) . . ?
B4' C2' H6 112.0(19) . . ?
B5' C2' Rh1 67.07(12) . . ?
B5' C2' H6 127.9(18) . . ?
C1 C2' Rh1 66.74(13) . . ?
C1 C2' B3' 108.0(2) . . ?
C1 C2' B4' 59.41(16) . . ?
C1 C2' B5' 109.54(18) . . ?
C1 C2' H6 116.2(18) . . ?
S1 C1 Rh1 105.04(16) . . ?
B4 C1 Rh1 123.64(16) . . ?
B4 C1 Rh1 123.64(16) 6_565 . ?
B4 C1 S1 119.01(18) . . ?
B4 C1 S1 119.01(18) 6_565 . ?
B4 C1 B4 62.5(2) 6_565 . ?
B6 C1 Rh1 66.68(13) 6_565 . ?
B6 C1 Rh1 66.68(13) . . ?
B6 C1 S1 120.90(14) . . ?
B6 C1 S1 120.90(14) 6_565 . ?
B6 C1 B4 61.31(14) 6_565 6_565 ?
B6 C1 B4 111.4(2) 6_565 . ?
B6 C1 B4 61.32(14) . . ?
B6 C1 B4 111.4(2) . 6_565 ?
B6 C1 B6 108.9(2) 6_565 . ?
B4' C1 Rh1 123.64(16) . . ?
B4' C1 Rh1 123.64(16) 6_565 . ?
B4' C1 S1 119.01(18) 6_565 . ?
B4' C1 S1 119.01(18) . . ?
B4' C1 B4' 62.5(2) 6_565 . ?
C2' C1 Rh1 66.68(13) . . ?
C2' C1 Rh1 66.68(13) 6_565 . ?
C2' C1 S1 120.90(14) 6_565 . ?
C2' C1 S1 120.90(14) . . ?
C2' C1 B4' 61.32(14) . . ?
C2' C1 B4' 111.4(2) 6_565 . ?
C2' C1 B4' 111.4(2) . 6_565 ?
C2' C1 B4' 61.31(14) 6_565 6_565 ?
C2' C1 C2' 108.9(2) 6_565 . ?
C3 C2 S1 118.19(18) 6_565 . ?
C3 C2 S1 118.20(18) . . ?
C3 C2 C3 123.5(4) 6_565 . ?
N1 C2 S1 118.19(18) 6_565 . ?
N1 C2 S1 118.20(18) . . ?
N1 C2 N1 123.5(4) 6_565 . ?
C2 C3 C4 117.3(3) . . ?
C2 C3 H3A 121(4) . . ?
C4 C3 H3A 121(4) . . ?
C3 C4 C5 121.8(3) . . ?
C3 C4 H4A 121(3) . . ?
C5 C4 H4A 117(3) . . ?
C4 C5 C4 118.3(4) . 6_565 ?
C4 C5 H5A 120.5(4) 6_565 . ?
C4 C5 H5A 120.5(5) . . ?
C2 N1 C4' 117.3(3) . . ?
C2 N1 H3A 121(4) . . ?
C4' N1 H3A 121(4) . . ?
N1 C4' C5' 121.8(3) . . ?
N1 C4' H4A 121(3) . . ?
C5' C4' H4A 117(3) . . ?
C4' C5' C4' 118.3(4) . 6_565 ?
C4' C5' H5A 120.5(5) . . ?
C4' C5' H5A 120.5(4) 6_565 . ?
C6 C6 Rh1 71.26(6) 6_565 . ?
C6 C6 C9 126.65(13) 6_565 . ?
C7 C6 Rh1 69.27(13) . . ?
C7 C6 C6 108.02(14) . 6_565 ?
C7 C6 C9 125.3(2) . . ?
C9 C6 Rh1 126.86(17) . . ?
C6 C7 Rh1 72.85(13) . . ?
C6 C7 C8 108.2(2) . . ?
C6 C7 C10 125.9(2) . . ?
C8 C7 Rh1 70.36(16) . . ?
C8 C7 C10 125.8(2) . . ?
C10 C7 Rh1 126.13(19) . . ?
C7 C8 Rh1 71.09(16) . . ?
C7 C8 Rh1 71.09(16) 6_565 . ?
C7 C8 C7 107.5(3) 6_565 . ?
C7 C8 C11 126.22(14) . . ?
C7 C8 C11 126.22(14) 6_565 . ?
C11 C8 Rh1 125.3(3) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C12 Cl1 71.7(6) 6_565 . ?
C12 C12 Cl2 72.4(6) 6_565 . ?
C12 C12 Cl3 71.9(6) 6_565 . ?
C12 C12 H12 171(6) 6_565 . ?
Cl1 C12 Cl2 107.4(8) . . ?
Cl1 C12 Cl3 114.6(11) . . ?
Cl1 C12 H12 100(6) . . ?
Cl2 C12 H12 114(6) . . ?
Cl3 C12 Cl2 110.6(10) . . ?
Cl3 C12 H12 110(6) . . ?
C12 Cl1 C12 36.7(12) . 6_565 ?
C12 Cl2 C12 35.2(12) . 6_565 ?
C12 Cl3 C12 36.1(12) 6_565 . ?
C12' C12' Cl1' 71.5(8) 6_565 . ?
C12' C12' Cl2' 72.4(7) 6_565 . ?
C12' C12' Cl3' 72.0(7) 6_565 . ?
C12' C12' H12 150(5) 6_565 . ?
Cl1' C12' Cl2' 112.8(12) . . ?
Cl1' C12' Cl3' 109.6(13) . . ?
Cl1' C12' H12 83(5) . . ?
Cl2' C12' H12 103(5) . . ?
Cl3' C12' Cl2' 110.2(12) . . ?
Cl3' C12' H12 134(5) . . ?
C12' Cl1' C12' 37.0(16) 6_565 . ?
C12' Cl2' C12' 35.1(15) 6_565 . ?
C12' Cl3' C12' 36.0(14) . 6_565 ?

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
Rh1 B5 B6 B3 153.27(15) . . . . ?
Rh1 B5 B6 B4 116.71(17) . . . . ?
Rh1 B5 B6 C1 52.77(17) . . . . ?
Rh1 B6 C1 S1 -94.1(2) . . . . ?
Rh1 B6 C1 B4 157.44(16) . . . . ?
Rh1 B6 C1 B4 118.62(18) . . . 6_565 ?
Rh1 B6 C1 B6 52.9(2) . . . 6_565 ?
Rh1 B5' C2' B3' 153.27(15) . . . . ?
Rh1 B5' C2' B4' 116.71(17) . . . . ?
Rh1 B5' C2' C1 52.77(17) . . . . ?
Rh1 C2' C1 S1 -94.1(2) . . . . ?
Rh1 C2' C1 B4' 118.62(18) . . . 6_565 ?
Rh1 C2' C1 B4' 157.44(16) . . . . ?
Rh1 C2' C1 C2' 52.9(2) . . . 6_565 ?
Rh1 C6 C7 C8 61.8(2) . . . . ?
Rh1 C6 C7 C10 -122.6(3) . . . . ?
Rh1 C7 C8 C7 62.1(2) . . . 6_565 ?
Rh1 C7 C8 C11 -120.4(4) . . . . ?
S1 C2 C3 C4 173.4(3) . . . . ?
S1 C2 N1 C4' 173.4(3) . . . . ?
B1 B2 B3 B4 -37.0(2) . . . . ?
B1 B2 B3 B5 -139.4(2) . . . . ?
B1 B2 B3 B6 -100.1(2) . . . . ?
B1 B2 B5 Rh1 -71.24(19) . . . . ?
B1 B2 B5 B3 36.58(15) . . . . ?
B1 B2 B5 B5 -101.61(16) . . . 6_565 ?
B1 B2 B5 B6 -1.5(2) . . . . ?
B1 B3 B4 B4 -37.54(15) . . . 6_565 ?
B1 B3 B4 B6 -136.6(2) . . . . ?
B1 B3 B4 C1 -99.19(19) . . . . ?
B1 B3 B5 Rh1 71.1(2) . . . . ?
B1 B3 B5 B2 -36.7(2) . . . . ?
B1 B3 B5 B5 0.2(2) . . . 6_565 ?
B1 B3 B5 B6 98.8(2) . . . . ?
B1 B3 B6 Rh1 -73.3(2) . . . . ?
B1 B3 B6 B4 38.22(18) . . . . ?
B1 B3 B6 B5 -102.7(2) . . . . ?
B1 B3 B6 C1 0.2(2) . . . . ?
B1 B4 B6 Rh1 74.0(2) . . . . ?
B1 B4 B6 B3 -38.55(16) . . . . ?
B1 B4 B6 B5 -1.8(2) . . . . ?
B1 B4 B6 C1 98.60(18) . . . . ?
B1 B4 C1 Rh1 -75.2(2) . . . . ?
B1 B4 C1 S1 148.27(16) . . . . ?
B1 B4 C1 B4 38.6(2) . . . 6_565 ?
B1 B4 C1 B6 -100.26(19) . . . . ?
B1 B4 C1 B6 0.3(3) . . . 6_565 ?
B2 B1 B3 B4 138.4(2) . . . . ?
B2 B1 B3 B5 36.8(2) . . . . ?
B2 B1 B3 B6 100.1(2) . . . . ?
B2 B1 B4 B3 -37.01(15) . . . . ?
B2 B1 B4 B4 100.83(17) . . . 6_565 ?
B2 B1 B4 B6 0.8(2) . . . . ?
B2 B1 B4 C1 62.71(19) . . . . ?
B2 B3 B4 B1 37.3(2) . . . . ?
B2 B3 B4 B4 -0.3(2) . . . 6_565 ?
B2 B3 B4 B6 -99.3(2) . . . . ?
B2 B3 B4 C1 -61.9(2) . . . . ?
B2 B3 B5 Rh1 107.82(19) . . . . ?
B2 B3 B5 B5 36.93(13) . . . 6_565 ?
B2 B3 B5 B6 135.47(19) . . . . ?
B2 B3 B6 Rh1 -10.1(3) . . . . ?
B2 B3 B6 B4 101.4(2) . . . . ?
B2 B3 B6 B5 -39.54(18) . . . . ?
B2 B3 B6 C1 63.4(2) . . . . ?
B2 B5 B6 Rh1 -114.62(15) . . . . ?
B2 B5 B6 B3 38.65(16) . . . . ?
B2 B5 B6 B4 2.1(2) . . . . ?
B2 B5 B6 C1 -61.9(2) . . . . ?
B3 B1 B2 B3 138.2(3) 6_565 . . . ?
B3 B1 B2 B3 -138.2(3) . . . 6_565 ?
B3 B1 B2 B5 -36.63(16) . . . . ?
B3 B1 B2 B5 -101.6(2) . . . 6_565 ?
B3 B1 B2 B5 101.6(2) 6_565 . . . ?
B3 B1 B2 B5 36.64(16) 6_565 . . 6_565 ?
B3 B1 B3 B2 -37.1(2) 6_565 . . . ?
B3 B1 B3 B4 101.3(2) 6_565 . . . ?
B3 B1 B3 B5 -0.3(3) 6_565 . . . ?
B3 B1 B3 B6 62.9(3) 6_565 . . . ?
B3 B1 B4 B3 -100.1(3) 6_565 . . . ?
B3 B1 B4 B4 137.84(17) . . . 6_565 ?
B3 B1 B4 B4 37.71(12) 6_565 . . 6_565 ?
B3 B1 B4 B6 -62.4(2) 6_565 . . . ?
B3 B1 B4 B6 37.78(17) . . . . ?
B3 B1 B4 C1 99.7(2) . . . . ?
B3 B1 B4 C1 -0.4(3) 6_565 . . . ?
B3 B2 B3 B1 37.4(2) 6_565 . . . ?
B3 B2 B3 B4 0.4(3) 6_565 . . . ?
B3 B2 B3 B5 -102.0(2) 6_565 . . . ?
B3 B2 B3 B6 -62.6(3) 6_565 . . . ?
B3 B2 B5 Rh1 -107.82(17) . . . . ?
B3 B2 B5 Rh1 -7.3(3) 6_565 . . . ?
B3 B2 B5 B3 100.5(3) 6_565 . . . ?
B3 B2 B5 B5 -37.72(13) 6_565 . . 6_565 ?
B3 B2 B5 B5 -138.19(15) . . . 6_565 ?
B3 B2 B5 B6 62.4(2) 6_565 . . . ?
B3 B2 B5 B6 -38.12(16) . . . . ?
B3 B4 B6 Rh1 112.60(19) . . . . ?
B3 B4 B6 B5 36.73(17) . . . . ?
B3 B4 B6 C1 137.15(19) . . . . ?
B3 B4 C1 Rh1 -12.2(2) . . . . ?
B3 B4 C1 S1 -148.67(15) . . . . ?
B3 B4 C1 B4 101.66(15) . . . 6_565 ?
B3 B4 C1 B6 -37.21(16) . . . . ?
B3 B4 C1 B6 63.4(2) . . . 6_565 ?
B3 B5 B6 Rh1 -153.27(15) . . . . ?
B3 B5 B6 B4 -36.56(17) . . . . ?
B3 B5 B6 C1 -100.5(2) . . . . ?
B3 B6 C1 Rh1 -118.57(17) . . . . ?
B3 B6 C1 S1 147.3(2) . . . . ?
B3 B6 C1 B4 38.87(18) . . . . ?
B3 B6 C1 B4 0.0(3) . . . 6_565 ?
B3 B6 C1 B6 -65.7(3) . . . 6_565 ?
B4 B1 B2 B3 37.13(16) . . . . ?
B4 B1 B2 B3 -101.1(2) . . . 6_565 ?
B4 B1 B2 B3 101.1(2) 6_565 . . . ?
B4 B1 B2 B3 -37.13(16) 6_565 . . 6_565 ?
B4 B1 B2 B5 -64.44(16) . . . 6_565 ?
B4 B1 B2 B5 64.44(16) 6_565 . . . ?
B4 B1 B2 B5 -0.5(2) 6_565 . . 6_565 ?
B4 B1 B2 B5 0.5(2) . . . . ?
B4 B1 B3 B2 -138.4(2) . . . . ?
B4 B1 B3 B2 -100.5(2) 6_565 . . . ?
B4 B1 B3 B4 37.96(17) 6_565 . . . ?
B4 B1 B3 B5 -101.65(19) . . . . ?
B4 B1 B3 B5 -63.7(2) 6_565 . . . ?
B4 B1 B3 B6 -0.4(3) 6_565 . . . ?
B4 B1 B3 B6 -38.36(18) . . . . ?
B4 B1 B4 B3 -137.85(17) 6_565 . . . ?
B4 B1 B4 B6 -100.06(15) 6_565 . . . ?
B4 B1 B4 C1 -38.1(2) 6_565 . . . ?
B4 B3 B5 Rh1 7.6(2) . . . . ?
B4 B3 B5 B2 -100.2(2) . . . . ?
B4 B3 B5 B5 -63.28(17) . . . 6_565 ?
B4 B3 B5 B6 35.26(17) . . . . ?
B4 B3 B6 Rh1 -111.47(19) . . . . ?
B4 B3 B6 B5 -140.96(18) . . . . ?
B4 B3 B6 C1 -38.00(17) . . . . ?
B4 B4 B6 Rh1 11.41(17) 6_565 . . . ?
B4 B4 B6 B3 -101.19(12) 6_565 . . . ?
B4 B4 B6 B5 -64.46(17) 6_565 . . . ?
B4 B4 B6 C1 35.96(13) 6_565 . . . ?
B4 B4 C1 Rh1 -113.83(18) 6_565 . . . ?
B4 B4 C1 S1 109.68(17) 6_565 . . . ?
B4 B4 C1 B6 -38.30(12) 6_565 . . 6_565 ?
B4 B4 C1 B6 -138.86(15) 6_565 . . . ?
B4 B6 C1 Rh1 -157.44(16) . . . . ?
B4 B6 C1 S1 108.5(2) . . . . ?
B4 B6 C1 B4 -38.82(18) . . . 6_565 ?
B4 B6 C1 B6 -104.6(2) . . . 6_565 ?
B5 B2 B3 B1 101.3(2) 6_565 . . . ?
B5 B2 B3 B1 139.4(2) . . . . ?
B5 B2 B3 B4 64.3(3) 6_565 . . . ?
B5 B2 B3 B4 102.4(2) . . . . ?
B5 B2 B3 B5 -38.10(18) 6_565 . . . ?
B5 B2 B3 B6 1.2(3) 6_565 . . . ?
B5 B2 B3 B6 39.33(17) . . . . ?
B5 B2 B5 Rh1 30.4(2) 6_565 . . . ?
B5 B2 B5 B3 138.19(15) 6_565 . . . ?
B5 B2 B5 B6 100.08(16) 6_565 . . . ?
B5 B3 B4 B1 101.3(2) . . . . ?
B5 B3 B4 B4 63.81(17) . . . 6_565 ?
B5 B3 B4 B6 -35.27(17) . . . . ?
B5 B3 B4 C1 2.2(2) . . . . ?
B5 B3 B6 Rh1 29.49(17) . . . . ?
B5 B3 B6 B4 140.96(18) . . . . ?
B5 B3 B6 C1 103.0(2) . . . . ?
B5 B5 B6 Rh1 -52.71(7) 6_565 . . . ?
B5 B5 B6 B3 100.55(12) 6_565 . . . ?
B5 B5 B6 B4 64.00(17) 6_565 . . . ?
B5 B5 B6 C1 0.1(2) 6_565 . . . ?
B5 B6 C1 Rh1 -52.95(16) . . . . ?
B5 B6 C1 S1 -147.0(2) . . . . ?
B5 B6 C1 B4 104.5(2) . . . . ?
B5 B6 C1 B4 65.7(2) . . . 6_565 ?
B5 B6 C1 B6 -0.1(3) . . . 6_565 ?
B6 B3 B4 B1 136.6(2) . . . . ?
B6 B3 B4 B4 99.08(13) . . . 6_565 ?
B6 B3 B4 C1 37.44(16) . . . . ?
B6 B3 B5 Rh1 -27.65(16) . . . . ?
B6 B3 B5 B2 -135.47(19) . . . . ?
B6 B3 B5 B5 -98.54(12) . . . 6_565 ?
B6 B4 C1 Rh1 25.04(16) . . . . ?
B6 B4 C1 S1 -111.46(16) . . . . ?
B6 B4 C1 B4 138.86(15) . . . 6_565 ?
B6 B4 C1 B6 100.6(2) . . . 6_565 ?
B1' B2' B3' B4' -37.0(2) . . . . ?
B1' B2' B3' B5' -139.4(2) . . . . ?
B1' B2' B3' C2' -100.1(2) . . . . ?
B1' B2' B5' Rh1 -71.24(19) . . . . ?
B1' B2' B5' B3' 36.58(15) . . . . ?
B1' B2' B5' B5' -101.61(16) . . . 6_565 ?
B1' B2' B5' C2' -1.5(2) . . . . ?
B1' B3' B4' B4' -37.54(15) . . . 6_565 ?
B1' B3' B4' C2' -136.6(2) . . . . ?
B1' B3' B4' C1 -99.19(19) . . . . ?
B1' B3' B5' Rh1 71.1(2) . . . . ?
B1' B3' B5' B2' -36.7(2) . . . . ?
B1' B3' B5' B5' 0.2(2) . . . 6_565 ?
B1' B3' B5' C2' 98.8(2) . . . . ?
B1' B3' C2' Rh1 -73.3(2) . . . . ?
B1' B3' C2' B4' 38.22(18) . . . . ?
B1' B3' C2' B5' -102.7(2) . . . . ?
B1' B3' C2' C1 0.2(2) . . . . ?
B1' B4' C2' Rh1 74.0(2) . . . . ?
B1' B4' C2' B3' -38.55(16) . . . . ?
B1' B4' C2' B5' -1.8(2) . . . . ?
B1' B4' C2' C1 98.60(18) . . . . ?
B1' B4' C1 Rh1 -75.2(2) . . . . ?
B1' B4' C1 S1 148.27(16) . . . . ?
B1' B4' C1 B4' 38.6(2) . . . 6_565 ?
B1' B4' C1 C2' 0.3(3) . . . 6_565 ?
B1' B4' C1 C2' -100.26(19) . . . . ?
B2' B1' B3' B4' 138.4(2) . . . . ?
B2' B1' B3' B5' 36.8(2) . . . . ?
B2' B1' B3' C2' 100.1(2) . . . . ?
B2' B1' B4' B3' -37.01(15) . . . . ?
B2' B1' B4' B4' 100.83(17) . . . 6_565 ?
B2' B1' B4' C2' 0.8(2) . . . . ?
B2' B1' B4' C1 62.71(19) . . . . ?
B2' B3' B4' B1' 37.3(2) . . . . ?
B2' B3' B4' B4' -0.3(2) . . . 6_565 ?
B2' B3' B4' C2' -99.3(2) . . . . ?
B2' B3' B4' C1 -61.9(2) . . . . ?
B2' B3' B5' Rh1 107.82(19) . . . . ?
B2' B3' B5' B5' 36.93(13) . . . 6_565 ?
B2' B3' B5' C2' 135.47(19) . . . . ?
B2' B3' C2' Rh1 -10.1(3) . . . . ?
B2' B3' C2' B4' 101.4(2) . . . . ?
B2' B3' C2' B5' -39.54(18) . . . . ?
B2' B3' C2' C1 63.4(2) . . . . ?
B2' B5' C2' Rh1 -114.62(15) . . . . ?
B2' B5' C2' B3' 38.65(16) . . . . ?
B2' B5' C2' B4' 2.1(2) . . . . ?
B2' B5' C2' C1 -61.9(2) . . . . ?
B3' B1' B2' B3' 138.2(3) 6_565 . . . ?
B3' B1' B2' B3' -138.2(3) . . . 6_565 ?
B3' B1' B2' B5' 36.64(16) 6_565 . . 6_565 ?
B3' B1' B2' B5' 101.6(2) 6_565 . . . ?
B3' B1' B2' B5' -36.63(16) . . . . ?
B3' B1' B2' B5' -101.6(2) . . . 6_565 ?
B3' B1' B3' B2' -37.1(2) 6_565 . . . ?
B3' B1' B3' B4' 101.3(2) 6_565 . . . ?
B3' B1' B3' B5' -0.3(3) 6_565 . . . ?
B3' B1' B3' C2' 62.9(3) 6_565 . . . ?
B3' B1' B4' B3' -100.1(3) 6_565 . . . ?
B3' B1' B4' B4' 137.84(17) . . . 6_565 ?
B3' B1' B4' B4' 37.71(12) 6_565 . . 6_565 ?
B3' B1' B4' C2' 37.78(17) . . . . ?
B3' B1' B4' C2' -62.4(2) 6_565 . . . ?
B3' B1' B4' C1 -0.4(3) 6_565 . . . ?
B3' B1' B4' C1 99.7(2) . . . . ?
B3' B2' B3' B1' 37.4(2) 6_565 . . . ?
B3' B2' B3' B4' 0.4(3) 6_565 . . . ?
B3' B2' B3' B5' -102.0(2) 6_565 . . . ?
B3' B2' B3' C2' -62.6(3) 6_565 . . . ?
B3' B2' B5' Rh1 -7.3(3) 6_565 . . . ?
B3' B2' B5' Rh1 -107.82(17) . . . . ?
B3' B2' B5' B3' 100.5(3) 6_565 . . . ?
B3' B2' B5' B5' -138.19(15) . . . 6_565 ?
B3' B2' B5' B5' -37.72(13) 6_565 . . 6_565 ?
B3' B2' B5' C2' 62.4(2) 6_565 . . . ?
B3' B2' B5' C2' -38.12(16) . . . . ?
B3' B4' C2' Rh1 112.60(19) . . . . ?
B3' B4' C2' B5' 36.73(17) . . . . ?
B3' B4' C2' C1 137.15(19) . . . . ?
B3' B4' C1 Rh1 -12.2(2) . . . . ?
B3' B4' C1 S1 -148.67(15) . . . . ?
B3' B4' C1 B4' 101.66(15) . . . 6_565 ?
B3' B4' C1 C2' -37.21(16) . . . . ?
B3' B4' C1 C2' 63.4(2) . . . 6_565 ?
B3' B5' C2' Rh1 -153.27(15) . . . . ?
B3' B5' C2' B4' -36.56(17) . . . . ?
B3' B5' C2' C1 -100.5(2) . . . . ?
B3' C2' C1 Rh1 -118.57(17) . . . . ?
B3' C2' C1 S1 147.3(2) . . . . ?
B3' C2' C1 B4' 38.87(18) . . . . ?
B3' C2' C1 B4' 0.0(3) . . . 6_565 ?
B3' C2' C1 C2' -65.7(3) . . . 6_565 ?
B4' B1' B2' B3' 37.13(16) . . . . ?
B4' B1' B2' B3' 101.1(2) 6_565 . . . ?
B4' B1' B2' B3' -37.13(16) 6_565 . . 6_565 ?
B4' B1' B2' B3' -101.1(2) . . . 6_565 ?
B4' B1' B2' B5' -64.44(16) . . . 6_565 ?
B4' B1' B2' B5' -0.5(2) 6_565 . . 6_565 ?
B4' B1' B2' B5' 64.44(16) 6_565 . . . ?
B4' B1' B2' B5' 0.5(2) . . . . ?
B4' B1' B3' B2' -138.4(2) . . . . ?
B4' B1' B3' B2' -100.5(2) 6_565 . . . ?
B4' B1' B3' B4' 37.96(17) 6_565 . . . ?
B4' B1' B3' B5' -63.7(2) 6_565 . . . ?
B4' B1' B3' B5' -101.65(19) . . . . ?
B4' B1' B3' C2' -38.36(18) . . . . ?
B4' B1' B3' C2' -0.4(3) 6_565 . . . ?
B4' B1' B4' B3' -137.85(17) 6_565 . . . ?
B4' B1' B4' C2' -100.06(15) 6_565 . . . ?
B4' B1' B4' C1 -38.1(2) 6_565 . . . ?
B4' B3' B5' Rh1 7.6(2) . . . . ?
B4' B3' B5' B2' -100.2(2) . . . . ?
B4' B3' B5' B5' -63.28(17) . . . 6_565 ?
B4' B3' B5' C2' 35.26(17) . . . . ?
B4' B3' C2' Rh1 -111.47(19) . . . . ?
B4' B3' C2' B5' -140.96(18) . . . . ?
B4' B3' C2' C1 -38.00(17) . . . . ?
B4' B4' C2' Rh1 11.41(17) 6_565 . . . ?
B4' B4' C2' B3' -101.19(12) 6_565 . . . ?
B4' B4' C2' B5' -64.46(17) 6_565 . . . ?
B4' B4' C2' C1 35.96(13) 6_565 . . . ?
B4' B4' C1 Rh1 -113.83(18) 6_565 . . . ?
B4' B4' C1 S1 109.68(17) 6_565 . . . ?
B4' B4' C1 C2' -138.86(15) 6_565 . . . ?
B4' B4' C1 C2' -38.30(12) 6_565 . . 6_565 ?
B4' C2' C1 Rh1 -157.44(16) . . . . ?
B4' C2' C1 S1 108.5(2) . . . . ?
B4' C2' C1 B4' -38.82(18) . . . 6_565 ?
B4' C2' C1 C2' -104.6(2) . . . 6_565 ?
B5' B2' B3' B1' 139.4(2) . . . . ?
B5' B2' B3' B1' 101.3(2) 6_565 . . . ?
B5' B2' B3' B4' 102.4(2) . . . . ?
B5' B2' B3' B4' 64.3(3) 6_565 . . . ?
B5' B2' B3' B5' -38.10(18) 6_565 . . . ?
B5' B2' B3' C2' 39.33(17) . . . . ?
B5' B2' B3' C2' 1.2(3) 6_565 . . . ?
B5' B2' B5' Rh1 30.4(2) 6_565 . . . ?
B5' B2' B5' B3' 138.19(15) 6_565 . . . ?
B5' B2' B5' C2' 100.08(16) 6_565 . . . ?
B5' B3' B4' B1' 101.3(2) . . . . ?
B5' B3' B4' B4' 63.81(17) . . . 6_565 ?
B5' B3' B4' C2' -35.27(17) . . . . ?
B5' B3' B4' C1 2.2(2) . . . . ?
B5' B3' C2' Rh1 29.49(17) . . . . ?
B5' B3' C2' B4' 140.96(18) . . . . ?
B5' B3' C2' C1 103.0(2) . . . . ?
B5' B5' C2' Rh1 -52.71(7) 6_565 . . . ?
B5' B5' C2' B3' 100.55(12) 6_565 . . . ?
B5' B5' C2' B4' 64.00(17) 6_565 . . . ?
B5' B5' C2' C1 0.1(2) 6_565 . . . ?
B5' C2' C1 Rh1 -52.95(16) . . . . ?
B5' C2' C1 S1 -147.0(2) . . . . ?
B5' C2' C1 B4' 65.7(2) . . . 6_565 ?
B5' C2' C1 B4' 104.5(2) . . . . ?
B5' C2' C1 C2' -0.1(3) . . . 6_565 ?
C2' B3' B4' B1' 136.6(2) . . . . ?
C2' B3' B4' B4' 99.08(13) . . . 6_565 ?
C2' B3' B4' C1 37.44(16) . . . . ?
C2' B3' B5' Rh1 -27.65(16) . . . . ?
C2' B3' B5' B2' -135.47(19) . . . . ?
C2' B3' B5' B5' -98.54(12) . . . 6_565 ?
C2' B4' C1 Rh1 25.04(16) . . . . ?
C2' B4' C1 S1 -111.46(16) . . . . ?
C2' B4' C1 B4' 138.86(15) . . . 6_565 ?
C2' B4' C1 C2' 100.6(2) . . . 6_565 ?
C1 S1 C2 C3 91.7(3) . . . . ?
C1 S1 C2 C3 -91.7(3) . . . 6_565 ?
C1 S1 C2 N1 91.7(3) . . . . ?
C1 S1 C2 N1 -91.7(3) . . . 6_565 ?
C1 B4 B6 Rh1 -24.55(17) . . . . ?
C1 B4 B6 B3 -137.15(19) . . . . ?
C1 B4 B6 B5 -100.4(2) . . . . ?
C1 B4' C2' Rh1 -24.55(17) . . . . ?
C1 B4' C2' B3' -137.15(19) . . . . ?
C1 B4' C2' B5' -100.4(2) . . . . ?
C2 S1 C1 Rh1 180.0 . . . . ?
C2 S1 C1 B4 -36.40(15) . . . . ?
C2 S1 C1 B4 36.40(15) . . . 6_565 ?
C2 S1 C1 B6 108.5(2) . . . 6_565 ?
C2 S1 C1 B6 -108.5(2) . . . . ?
C2 S1 C1 B4' 36.40(15) . . . 6_565 ?
C2 S1 C1 B4' -36.40(15) . . . . ?
C2 S1 C1 C2' -108.5(2) . . . . ?
C2 S1 C1 C2' 108.5(2) . . . 6_565 ?
C2 C3 C4 C5 0.9(6) . . . . ?
C2 N1 C4' C5' 0.9(6) . . . . ?
C3 C2 C3 C4 -3.0(6) 6_565 . . . ?
C3 C4 C5 C4 1.1(7) . . . 6_565 ?
N1 C2 N1 C4' -3.0(6) 6_565 . . . ?
N1 C4' C5' C4' 1.1(7) . . . 6_565 ?
C6 C6 C7 Rh1 -61.04(7) 6_565 . . . ?
C6 C6 C7 C8 0.8(2) 6_565 . . . ?
C6 C6 C7 C10 176.4(2) 6_565 . . . ?
C6 C7 C8 Rh1 -63.45(18) . . . . ?
C6 C7 C8 C7 -1.3(4) . . . 6_565 ?
C6 C7 C8 C11 176.1(3) . . . . ?
C9 C6 C7 Rh1 121.2(2) . . . . ?
C9 C6 C7 C8 -177.0(3) . . . . ?
C9 C6 C7 C10 -1.4(4) . . . . ?
C10 C7 C8 Rh1 121.0(3) . . . . ?
C10 C7 C8 C7 -176.89(18) . . . 6_565 ?
C10 C7 C8 C11 0.5(5) . . . . ?
Cl1 C12 Cl2 C12 -63.6(9) . . . 6_565 ?
Cl1 C12 Cl3 C12 59.1(10) . . . 6_565 ?
Cl2 C12 Cl1 C12 64.0(9) . . . 6_565 ?
Cl2 C12 Cl3 C12 -62.5(11) . . . 6_565 ?
Cl3 C12 Cl1 C12 -59.2(9) . . . 6_565 ?
Cl3 C12 Cl2 C12 62.2(10) . . . 6_565 ?
Cl1' C12' Cl2' C12' -60.4(13) . . . 6_565 ?
Cl1' C12' Cl3' C12' 61.9(12) . . . 6_565 ?
Cl2' C12' Cl1' C12' 60.9(13) . . . 6_565 ?
Cl2' C12' Cl3' C12' -62.8(11) . . . 6_565 ?
Cl3' C12' Cl1' C12' -62.2(12) . . . 6_565 ?
Cl3' C12' Cl2' C12' 62.5(11) . . . 6_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_200604d_a
_database_code_depnum_ccdc_archive 'CCDC 2039184'
loop_
_audit_author_name
_audit_author_address
'Shu-ting Guo'
;Fudan University
China
;
_audit_update_record             
;
2020-10-18 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H29 B10 Cl Ir N S'
_chemical_formula_weight         615.22

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   8.7616(3)
_cell_length_b                   14.8923(7)
_cell_length_c                   18.1794(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2372.06(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9173
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      26.29

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    5.836
_shelx_estimated_absorpt_T_min   0.374
_shelx_estimated_absorpt_T_max   0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25220
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.581
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_full        25.242
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4855
_reflns_number_gt                4576
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0050P)²+0.3320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.471(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4855
_refine_ls_number_parameters     290
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0505
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Ir1 Ir 0.46760(3) 0.61150(2) 0.32326(2) 0.01765(7) Uani 1 1 d . . . . .
Cl1 Cl 0.57482(18) 0.46409(10) 0.31113(10) 0.0252(4) Uani 1 1 d . . . . .
S1 S 0.1872(2) 0.68792(13) 0.19584(10) 0.0299(5) Uani 1 1 d . . . . .
N1 N 0.2576(6) 0.5533(4) 0.2923(3) 0.0218(13) Uani 1 1 d . . . . .
C1 C 0.3660(8) 0.6645(5) 0.1524(4) 0.0227(17) Uani 1 1 d . . . . .
C2 C 0.5034(7) 0.7340(4) 0.1679(4) 0.0225(16) Uani 1 1 d D . . . .
H2 H 0.482(7) 0.785(4) 0.204(3) 0.025(18) Uiso 1 1 d D . . . .
B3 B 0.5157(9) 0.6294(5) 0.2132(4) 0.0207(18) Uani 1 1 d . . . . .
B4 B 0.4315(9) 0.5612(6) 0.1395(5) 0.022(2) Uani 1 1 d . . . . .
H4 H 0.368207 0.498815 0.155337 0.027 Uiso 1 1 calc R U . . .
B5 B 0.3691(10) 0.6279(6) 0.0637(4) 0.028(2) Uani 1 1 d . . . . .
H5 H 0.266693 0.609348 0.030077 0.034 Uiso 1 1 calc R U . . .
B6 B 0.4104(10) 0.7404(6) 0.0852(4) 0.0269(19) Uani 1 1 d . . . . .
H6 H 0.335184 0.797160 0.067277 0.032 Uiso 1 1 calc R U . . .
B7 B 0.6751(9) 0.6835(5) 0.1657(4) 0.0210(17) Uani 1 1 d . . . . .
H7 H 0.777122 0.703846 0.198886 0.025 Uiso 1 1 calc R U . . .
B8 B 0.6319(9) 0.5700(6) 0.1453(5) 0.0234(19) Uani 1 1 d . . . . .
H8 H 0.704534 0.512604 0.164306 0.028 Uiso 1 1 calc R U . . .
B9 B 0.5443(10) 0.5688(6) 0.0577(4) 0.0276(18) Uani 1 1 d . . . . .
H9 H 0.559806 0.510532 0.019471 0.033 Uiso 1 1 calc R U . . .
B10 B 0.5286(10) 0.6806(6) 0.0239(4) 0.0310(18) Uani 1 1 d . . . . .
H10 H 0.533092 0.697081 -0.036138 0.037 Uiso 1 1 calc R U . . .
B11 B 0.6113(10) 0.7513(6) 0.0914(4) 0.0248(18) Uani 1 1 d . . . . .
H11 H 0.670057 0.815530 0.076516 0.030 Uiso 1 1 calc R U . . .
B12 B 0.6930(10) 0.6442(6) 0.0746(5) 0.026(2) Uani 1 1 d . . . . .
H12 H 0.807267 0.636489 0.047621 0.031 Uiso 1 1 calc R U . . .
C3 C 0.1546(7) 0.5869(5) 0.2444(4) 0.0244(17) Uani 1 1 d . . . . .
C4 C 0.0141(9) 0.5455(5) 0.2325(4) 0.0368(19) Uani 1 1 d . . . . .
H4A H -0.055115 0.569159 0.197287 0.044 Uiso 1 1 calc R U . . .
C5 C -0.0234(9) 0.4704(5) 0.2723(5) 0.041(2) Uani 1 1 d . . . . .
H5A H -0.120532 0.443015 0.266192 0.050 Uiso 1 1 calc R U . . .
C6 C 0.0796(7) 0.4353(5) 0.3205(5) 0.0360(17) Uani 1 1 d . . . . .
H6A H 0.056596 0.382833 0.348005 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2177(8) 0.4779(5) 0.3281(5) 0.0301(16) Uani 1 1 d . . . . .
H7A H 0.290009 0.452381 0.360983 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5687(9) 0.7342(5) 0.3671(4) 0.0255(19) Uani 1 1 d . . . . .
C9 C 0.4085(9) 0.7337(5) 0.3809(4) 0.0297(18) Uani 1 1 d D . . . .
C10 C 0.3767(8) 0.6632(5) 0.4329(4) 0.0268(17) Uani 1 1 d D . . . .
C11 C 0.5115(8) 0.6169(5) 0.4474(3) 0.0250(16) Uani 1 1 d . . . . .
C12 C 0.6320(8) 0.6574(5) 0.4037(4) 0.0243(16) Uani 1 1 d . . . . .
C13 C 0.6605(10) 0.8064(5) 0.3310(4) 0.042(2) Uani 1 1 d . . . . .
H13A H 0.690035 0.851291 0.367721 0.063 Uiso 1 1 calc R U . . .
H13B H 0.599271 0.835085 0.292491 0.063 Uiso 1 1 calc R U . . .
H13C H 0.752328 0.780040 0.309059 0.063 Uiso 1 1 calc R U . . .
C14 C 0.3013(10) 0.8087(6) 0.3602(4) 0.049(3) Uani 1 1 d . . . . .
H14A H 0.308256 0.856822 0.396855 0.073 Uiso 1 1 calc R U . . .
H14B H 0.196506 0.785816 0.358577 0.073 Uiso 1 1 calc R U . . .
H14C H 0.329476 0.832306 0.311758 0.073 Uiso 1 1 calc R U . . .
C15 C 0.2204(8) 0.6430(6) 0.4623(5) 0.047(2) Uani 1 1 d . . . . .
H15A H 0.147349 0.640746 0.421504 0.070 Uiso 1 1 calc R U . . .
H15B H 0.189964 0.690102 0.496955 0.070 Uiso 1 1 calc R U . . .
H15C H 0.221750 0.584898 0.487614 0.070 Uiso 1 1 calc R U . . .
C16 C 0.5318(11) 0.5368(5) 0.4962(4) 0.0382(19) Uani 1 1 d . . . . .
H16A H 0.431493 0.514411 0.511554 0.057 Uiso 1 1 calc R U . . .
H16B H 0.590973 0.553912 0.539742 0.057 Uiso 1 1 calc R U . . .
H16C H 0.586038 0.489567 0.469277 0.057 Uiso 1 1 calc R U . . .
C17 C 0.7969(8) 0.6324(6) 0.4069(4) 0.039(2) Uani 1 1 d . . . . .
H17A H 0.848379 0.653293 0.362249 0.058 Uiso 1 1 calc R U . . .
H17B H 0.806490 0.566939 0.410596 0.058 Uiso 1 1 calc R U . . .
H17C H 0.844144 0.660405 0.450062 0.058 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
Ir1 B3 2.062(8) . ?
Ir1 N1 2.110(6) . ?
Ir1 C9 2.163(7) . ?
Ir1 C12 2.164(7) . ?
Ir1 C8 2.182(7) . ?
Ir1 C10 2.281(7) . ?
Ir1 C11 2.292(6) . ?
Ir1 Cl1 2.3980(15) . ?
S1 C3 1.767(7) . ?
S1 C1 1.789(7) . ?
N1 C7 1.343(9) . ?
N1 C3 1.351(8) . ?
C1 C2 1.612(9) . ?
C1 B4 1.659(11) . ?
C1 B5 1.703(10) . ?
C1 B6 1.709(11) . ?
C1 B3 1.793(10) . ?
C2 B7 1.682(10) . ?
C2 B11 1.701(10) . ?
C2 B6 1.713(10) . ?
C2 B3 1.765(9) . ?
C2 H2 1.02(5) . ?
B3 B7 1.829(11) . ?
B3 B8 1.829(11) . ?
B3 B4 1.836(12) . ?
B4 B8 1.764(10) . ?
B4 B5 1.785(12) . ?
B4 B9 1.789(11) . ?
B4 H4 1.1200 . ?
B5 B6 1.758(12) . ?
B5 B10 1.758(12) . ?
B5 B9 1.774(12) . ?
B5 H5 1.1200 . ?
B6 B10 1.763(12) . ?
B6 B11 1.771(13) . ?
B6 H6 1.1200 . ?
B7 B12 1.765(12) . ?
B7 B8 1.772(12) . ?
B7 B11 1.777(11) . ?
B7 H7 1.1200 . ?
B8 B9 1.767(12) . ?
B8 B12 1.778(12) . ?
B8 H8 1.1200 . ?
B9 B12 1.747(12) . ?
B9 B10 1.780(12) . ?
B9 H9 1.1200 . ?
B10 B11 1.771(11) . ?
B10 B12 1.793(12) . ?
B10 H10 1.1200 . ?
B11 B12 1.775(12) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C3 C4 1.393(10) . ?
C4 C5 1.372(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.362(11) . ?
C5 H5A 0.9500 . ?
C6 C7 1.374(9) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.426(11) . ?
C8 C12 1.435(10) . ?
C8 C13 1.494(10) . ?
C9 C10 1.439(10) . ?
C9 C14 1.508(10) . ?
C10 C11 1.393(10) . ?
C10 C15 1.501(10) . ?
C11 C12 1.452(9) . ?
C11 C16 1.497(9) . ?
C12 C17 1.494(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
B3 Ir1 N1 88.4(3) . . ?
B3 Ir1 C9 114.2(3) . . ?
N1 Ir1 C9 105.4(3) . . ?
B3 Ir1 C12 118.6(3) . . ?
N1 Ir1 C12 152.9(2) . . ?
C9 Ir1 C12 64.3(3) . . ?
B3 Ir1 C8 99.4(3) . . ?
N1 Ir1 C8 142.7(3) . . ?
C9 Ir1 C8 38.3(3) . . ?
C12 Ir1 C8 38.6(3) . . ?
B3 Ir1 C10 151.1(3) . . ?
N1 Ir1 C10 93.9(2) . . ?
C9 Ir1 C10 37.7(3) . . ?
C12 Ir1 C10 62.3(3) . . ?
C8 Ir1 C10 62.6(3) . . ?
B3 Ir1 C11 156.5(2) . . ?
N1 Ir1 C11 115.0(2) . . ?
C9 Ir1 C11 62.2(3) . . ?
C12 Ir1 C11 37.9(2) . . ?
C8 Ir1 C11 62.8(3) . . ?
C10 Ir1 C11 35.5(2) . . ?
B3 Ir1 Cl1 87.1(2) . . ?
N1 Ir1 Cl1 86.61(16) . . ?
C9 Ir1 Cl1 155.3(2) . . ?
C12 Ir1 Cl1 95.2(2) . . ?
C8 Ir1 Cl1 129.9(2) . . ?
C10 Ir1 Cl1 121.8(2) . . ?
C11 Ir1 Cl1 93.27(19) . . ?
C3 S1 C1 101.3(3) . . ?
C7 N1 C3 116.6(6) . . ?
C7 N1 Ir1 116.2(5) . . ?
C3 N1 Ir1 127.0(5) . . ?
C2 C1 B4 111.2(5) . . ?
C2 C1 B5 111.0(6) . . ?
B4 C1 B5 64.1(5) . . ?
C2 C1 B6 62.0(4) . . ?
B4 C1 B6 115.7(6) . . ?
B5 C1 B6 62.0(5) . . ?
C2 C1 S1 116.9(5) . . ?
B4 C1 S1 123.1(5) . . ?
B5 C1 S1 119.6(5) . . ?
B6 C1 S1 112.7(5) . . ?
C2 C1 B3 62.2(4) . . ?
B4 C1 B3 64.1(5) . . ?
B5 C1 B3 118.6(6) . . ?
B6 C1 B3 117.9(5) . . ?
S1 C1 B3 115.2(5) . . ?
C1 C2 B7 112.1(5) . . ?
C1 C2 B11 111.6(5) . . ?
B7 C2 B11 63.4(4) . . ?
C1 C2 B6 61.8(4) . . ?
B7 C2 B6 115.5(6) . . ?
B11 C2 B6 62.5(5) . . ?
C1 C2 B3 63.9(4) . . ?
B7 C2 B3 64.0(4) . . ?
B11 C2 B3 118.8(5) . . ?
B6 C2 B3 119.2(5) . . ?
C1 C2 H2 117(4) . . ?
B7 C2 H2 121(4) . . ?
B11 C2 H2 121(4) . . ?
B6 C2 H2 116(4) . . ?
B3 C2 H2 111(4) . . ?
C2 B3 C1 53.9(4) . . ?
C2 B3 B7 55.8(4) . . ?
C1 B3 B7 98.0(5) . . ?
C2 B3 B8 98.4(5) . . ?
C1 B3 B8 97.6(5) . . ?
B7 B3 B8 57.9(4) . . ?
C2 B3 B4 97.1(5) . . ?
C1 B3 B4 54.4(4) . . ?
B7 B3 B4 101.9(5) . . ?
B8 B3 B4 57.5(4) . . ?
C2 B3 Ir1 123.7(5) . . ?
C1 B3 Ir1 119.1(5) . . ?
B7 B3 Ir1 132.2(5) . . ?
B8 B3 Ir1 134.9(5) . . ?
B4 B3 Ir1 123.7(5) . . ?
C1 B4 B8 105.5(6) . . ?
C1 B4 B5 59.1(5) . . ?
B8 B4 B5 108.1(7) . . ?
C1 B4 B9 104.5(6) . . ?
B8 B4 B9 59.7(5) . . ?
B5 B4 B9 59.5(5) . . ?
C1 B4 B3 61.5(4) . . ?
B8 B4 B3 61.0(5) . . ?
B5 B4 B3 112.3(6) . . ?
B9 B4 B3 110.5(6) . . ?
C1 B4 H4 124.2 . . ?
B8 B4 H4 122.6 . . ?
B5 B4 H4 120.6 . . ?
B9 B4 H4 122.6 . . ?
B3 B4 H4 118.1 . . ?
C1 B5 B6 59.2(4) . . ?
C1 B5 B10 105.0(6) . . ?
B6 B5 B10 60.2(5) . . ?
C1 B5 B9 103.3(6) . . ?
B6 B5 B9 108.0(6) . . ?
B10 B5 B9 60.5(5) . . ?
C1 B5 B4 56.7(4) . . ?
B6 B5 B4 107.2(6) . . ?
B10 B5 B4 108.8(6) . . ?
B9 B5 B4 60.3(5) . . ?
C1 B5 H5 125.7 . . ?
B6 B5 H5 121.4 . . ?
B10 B5 H5 121.5 . . ?
B9 B5 H5 122.5 . . ?
B4 B5 H5 122.0 . . ?
C1 B6 C2 56.2(4) . . ?
C1 B6 B5 58.8(5) . . ?
C2 B6 B5 103.9(6) . . ?
C1 B6 B10 104.6(6) . . ?
C2 B6 B10 104.3(6) . . ?
B5 B6 B10 59.9(5) . . ?
C1 B6 B11 103.9(6) . . ?
C2 B6 B11 58.4(4) . . ?
B5 B6 B11 107.8(7) . . ?
B10 B6 B11 60.1(5) . . ?
C1 B6 H6 125.0 . . ?
C2 B6 H6 125.2 . . ?
B5 B6 H6 122.2 . . ?
B10 B6 H6 122.9 . . ?
B11 B6 H6 122.3 . . ?
C2 B7 B12 104.5(6) . . ?
C2 B7 B8 103.9(5) . . ?
B12 B7 B8 60.4(5) . . ?
C2 B7 B11 58.8(4) . . ?
B12 B7 B11 60.1(5) . . ?
B8 B7 B11 108.4(6) . . ?
C2 B7 B3 60.2(4) . . ?
B12 B7 B3 111.4(6) . . ?
B8 B7 B3 61.0(4) . . ?
B11 B7 B3 111.6(5) . . ?
C2 B7 H7 125.5 . . ?
B12 B7 H7 121.6 . . ?
B8 B7 H7 122.8 . . ?
B11 B7 H7 120.5 . . ?
B3 B7 H7 118.3 . . ?
B4 B8 B9 60.9(5) . . ?
B4 B8 B7 107.2(6) . . ?
B9 B8 B7 106.9(6) . . ?
B4 B8 B12 107.6(7) . . ?
B9 B8 B12 59.0(5) . . ?
B7 B8 B12 59.6(5) . . ?
B4 B8 B3 61.4(5) . . ?
B9 B8 B3 111.8(6) . . ?
B7 B8 B3 61.0(4) . . ?
B12 B8 B3 110.8(6) . . ?
B4 B8 H8 121.9 . . ?
B9 B8 H8 121.1 . . ?
B7 B8 H8 122.8 . . ?
B12 B8 H8 121.7 . . ?
B3 B8 H8 118.5 . . ?
B12 B9 B8 60.8(5) . . ?
B12 B9 B5 108.4(6) . . ?
B8 B9 B5 108.4(6) . . ?
B12 B9 B10 61.1(5) . . ?
B8 B9 B10 109.6(6) . . ?
B5 B9 B10 59.3(5) . . ?
B12 B9 B4 107.9(6) . . ?
B8 B9 B4 59.5(4) . . ?
B5 B9 B4 60.1(5) . . ?
B10 B9 B4 107.6(6) . . ?
B12 B9 H9 121.1 . . ?
B8 B9 H9 121.0 . . ?
B5 B9 H9 121.8 . . ?
B10 B9 H9 121.3 . . ?
B4 B9 H9 122.3 . . ?
B5 B10 B6 59.9(5) . . ?
B5 B10 B11 107.8(6) . . ?
B6 B10 B11 60.2(5) . . ?
B5 B10 B9 60.2(5) . . ?
B6 B10 B9 107.5(6) . . ?
B11 B10 B9 106.6(6) . . ?
B5 B10 B12 107.0(6) . . ?
B6 B10 B12 107.5(6) . . ?
B11 B10 B12 59.7(5) . . ?
B9 B10 B12 58.5(5) . . ?
B5 B10 H10 121.8 . . ?
B6 B10 H10 121.7 . . ?
B11 B10 H10 122.0 . . ?
B9 B10 H10 122.6 . . ?
B12 B10 H10 122.6 . . ?
C2 B11 B10 104.4(6) . . ?
C2 B11 B6 59.1(4) . . ?
B10 B11 B6 59.7(5) . . ?
C2 B11 B12 103.3(5) . . ?
B10 B11 B12 60.8(5) . . ?
B6 B11 B12 108.0(7) . . ?
C2 B11 B7 57.8(4) . . ?
B10 B11 B7 108.5(6) . . ?
B6 B11 B7 108.0(6) . . ?
B12 B11 B7 59.6(5) . . ?
C2 B11 H11 125.6 . . ?
B10 B11 H11 121.9 . . ?
B6 B11 H11 121.3 . . ?
B12 B11 H11 122.7 . . ?
B7 B11 H11 121.6 . . ?
B9 B12 B7 108.1(6) . . ?
B9 B12 B11 107.9(6) . . ?
B7 B12 B11 60.3(5) . . ?
B9 B12 B8 60.2(5) . . ?
B7 B12 B8 60.0(5) . . ?
B11 B12 B8 108.2(6) . . ?
B9 B12 B10 60.4(5) . . ?
B7 B12 B10 108.1(6) . . ?
B11 B12 B10 59.5(5) . . ?
B8 B12 B10 108.5(6) . . ?
B9 B12 H12 121.6 . . ?
B7 B12 H12 121.6 . . ?
B11 B12 H12 121.9 . . ?
B8 B12 H12 121.5 . . ?
B10 B12 H12 121.6 . . ?
N1 C3 C4 121.7(7) . . ?
N1 C3 S1 122.0(5) . . ?
C4 C3 S1 116.3(6) . . ?
C5 C4 C3 119.4(7) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C6 C5 C4 119.5(7) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 C7 118.2(7) . . ?
C5 C6 H6A 120.9 . . ?
C7 C6 H6A 120.9 . . ?
N1 C7 C6 124.5(7) . . ?
N1 C7 H7A 117.8 . . ?
C6 C7 H7A 117.8 . . ?
C9 C8 C12 107.1(7) . . ?
C9 C8 C13 127.7(7) . . ?
C12 C8 C13 124.7(7) . . ?
C9 C8 Ir1 70.1(4) . . ?
C12 C8 Ir1 70.0(4) . . ?
C13 C8 Ir1 131.3(5) . . ?
C8 C9 C10 108.1(7) . . ?
C8 C9 C14 124.4(8) . . ?
C10 C9 C14 125.7(7) . . ?
C8 C9 Ir1 71.6(4) . . ?
C10 C9 Ir1 75.6(4) . . ?
C14 C9 Ir1 130.7(5) . . ?
C11 C10 C9 108.7(6) . . ?
C11 C10 C15 127.4(7) . . ?
C9 C10 C15 123.8(7) . . ?
C11 C10 Ir1 72.7(4) . . ?
C9 C10 Ir1 66.7(4) . . ?
C15 C10 Ir1 124.2(5) . . ?
C10 C11 C12 107.9(6) . . ?
C10 C11 C16 127.4(7) . . ?
C12 C11 C16 124.7(7) . . ?
C10 C11 Ir1 71.8(4) . . ?
C12 C11 Ir1 66.3(3) . . ?
C16 C11 Ir1 125.1(5) . . ?
C8 C12 C11 107.7(6) . . ?
C8 C12 C17 126.2(7) . . ?
C11 C12 C17 125.3(7) . . ?
C8 C12 Ir1 71.4(4) . . ?
C11 C12 Ir1 75.8(4) . . ?
C17 C12 Ir1 126.3(5) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
C3 S1 C1 C2 -124.2(5) . . . . ?
C3 S1 C1 B4 20.3(7) . . . . ?
C3 S1 C1 B5 97.1(6) . . . . ?
C3 S1 C1 B6 166.8(5) . . . . ?
C3 S1 C1 B3 -54.1(5) . . . . ?
B4 C1 C2 B7 0.7(8) . . . . ?
B5 C1 C2 B7 -68.7(7) . . . . ?
B6 C1 C2 B7 -108.0(6) . . . . ?
S1 C1 C2 B7 149.3(5) . . . . ?
B3 C1 C2 B7 43.5(5) . . . . ?
B4 C1 C2 B11 69.7(7) . . . . ?
B5 C1 C2 B11 0.3(7) . . . . ?
B6 C1 C2 B11 -39.0(6) . . . . ?
S1 C1 C2 B11 -141.8(5) . . . . ?
B3 C1 C2 B11 112.5(6) . . . . ?
B4 C1 C2 B6 108.7(7) . . . . ?
B5 C1 C2 B6 39.3(6) . . . . ?
S1 C1 C2 B6 -102.8(6) . . . . ?
B3 C1 C2 B6 151.5(6) . . . . ?
B4 C1 C2 B3 -42.8(6) . . . . ?
B5 C1 C2 B3 -112.2(6) . . . . ?
B6 C1 C2 B3 -151.5(6) . . . . ?
S1 C1 C2 B3 105.8(5) . . . . ?
B7 C2 B3 C1 -134.8(6) . . . . ?
B11 C2 B3 C1 -101.5(6) . . . . ?
B6 C2 B3 C1 -28.8(6) . . . . ?
C1 C2 B3 B7 134.8(6) . . . . ?
B11 C2 B3 B7 33.3(6) . . . . ?
B6 C2 B3 B7 106.0(7) . . . . ?
C1 C2 B3 B8 93.3(5) . . . . ?
B7 C2 B3 B8 -41.5(5) . . . . ?
B11 C2 B3 B8 -8.2(7) . . . . ?
B6 C2 B3 B8 64.5(7) . . . . ?
C1 C2 B3 B4 35.2(5) . . . . ?
B7 C2 B3 B4 -99.6(6) . . . . ?
B11 C2 B3 B4 -66.3(7) . . . . ?
B6 C2 B3 B4 6.4(8) . . . . ?
C1 C2 B3 Ir1 -103.7(6) . . . . ?
B7 C2 B3 Ir1 121.5(6) . . . . ?
B11 C2 B3 Ir1 154.7(5) . . . . ?
B6 C2 B3 Ir1 -132.5(6) . . . . ?
B4 C1 B3 C2 135.2(6) . . . . ?
B5 C1 B3 C2 100.0(6) . . . . ?
B6 C1 B3 C2 28.5(6) . . . . ?
S1 C1 B3 C2 -108.5(6) . . . . ?
C2 C1 B3 B7 -36.3(5) . . . . ?
B4 C1 B3 B7 98.9(5) . . . . ?
B5 C1 B3 B7 63.7(7) . . . . ?
B6 C1 B3 B7 -7.9(7) . . . . ?
S1 C1 B3 B7 -144.8(5) . . . . ?
C2 C1 B3 B8 -94.9(5) . . . . ?
B4 C1 B3 B8 40.4(5) . . . . ?
B5 C1 B3 B8 5.2(7) . . . . ?
B6 C1 B3 B8 -66.4(7) . . . . ?
S1 C1 B3 B8 156.7(5) . . . . ?
C2 C1 B3 B4 -135.2(6) . . . . ?
B5 C1 B3 B4 -35.2(6) . . . . ?
B6 C1 B3 B4 -106.8(7) . . . . ?
S1 C1 B3 B4 116.3(6) . . . . ?
C2 C1 B3 Ir1 112.3(5) . . . . ?
B4 C1 B3 Ir1 -112.4(6) . . . . ?
B5 C1 B3 Ir1 -147.6(5) . . . . ?
B6 C1 B3 Ir1 140.8(5) . . . . ?
S1 C1 B3 Ir1 3.9(7) . . . . ?
C2 C1 B4 B8 -1.8(8) . . . . ?
B5 C1 B4 B8 102.1(7) . . . . ?
B6 C1 B4 B8 66.3(8) . . . . ?
S1 C1 B4 B8 -148.1(5) . . . . ?
B3 C1 B4 B8 -43.7(6) . . . . ?
C2 C1 B4 B5 -103.9(6) . . . . ?
B6 C1 B4 B5 -35.7(6) . . . . ?
S1 C1 B4 B5 109.9(6) . . . . ?
B3 C1 B4 B5 -145.8(6) . . . . ?
C2 C1 B4 B9 -63.8(7) . . . . ?
B5 C1 B4 B9 40.1(6) . . . . ?
B6 C1 B4 B9 4.4(8) . . . . ?
S1 C1 B4 B9 149.9(5) . . . . ?
B3 C1 B4 B9 -105.7(6) . . . . ?
C2 C1 B4 B3 41.9(5) . . . . ?
B5 C1 B4 B3 145.8(6) . . . . ?
B6 C1 B4 B3 110.1(6) . . . . ?
S1 C1 B4 B3 -104.4(6) . . . . ?
C2 B3 B4 C1 -35.0(4) . . . . ?
B7 B3 B4 C1 -91.4(5) . . . . ?
B8 B3 B4 C1 -130.4(6) . . . . ?
Ir1 B3 B4 C1 104.0(6) . . . . ?
C2 B3 B4 B8 95.5(6) . . . . ?
C1 B3 B4 B8 130.4(6) . . . . ?
B7 B3 B4 B8 39.0(5) . . . . ?
Ir1 B3 B4 B8 -125.6(6) . . . . ?
C2 B3 B4 B5 -3.5(7) . . . . ?
C1 B3 B4 B5 31.4(6) . . . . ?
B7 B3 B4 B5 -60.0(7) . . . . ?
B8 B3 B4 B5 -99.0(7) . . . . ?
Ir1 B3 B4 B5 135.4(5) . . . . ?
C2 B3 B4 B9 60.9(7) . . . . ?
C1 B3 B4 B9 95.8(6) . . . . ?
B7 B3 B4 B9 4.4(7) . . . . ?
B8 B3 B4 B9 -34.6(5) . . . . ?
Ir1 B3 B4 B9 -160.2(5) . . . . ?
C2 C1 B5 B6 -39.3(6) . . . . ?
B4 C1 B5 B6 -143.4(6) . . . . ?
S1 C1 B5 B6 101.6(6) . . . . ?
B3 C1 B5 B6 -108.2(7) . . . . ?
C2 C1 B5 B10 1.3(8) . . . . ?
B4 C1 B5 B10 -102.9(6) . . . . ?
B6 C1 B5 B10 40.6(6) . . . . ?
S1 C1 B5 B10 142.1(5) . . . . ?
B3 C1 B5 B10 -67.7(7) . . . . ?
C2 C1 B5 B9 63.9(7) . . . . ?
B4 C1 B5 B9 -40.2(5) . . . . ?
B6 C1 B5 B9 103.2(6) . . . . ?
S1 C1 B5 B9 -155.2(5) . . . . ?
B3 C1 B5 B9 -5.0(8) . . . . ?
C2 C1 B5 B4 104.1(6) . . . . ?
B6 C1 B5 B4 143.4(6) . . . . ?
S1 C1 B5 B4 -115.0(6) . . . . ?
B3 C1 B5 B4 35.2(6) . . . . ?
B8 B4 B5 C1 -97.6(7) . . . . ?
B9 B4 B5 C1 -133.7(6) . . . . ?
B3 B4 B5 C1 -32.3(6) . . . . ?
C1 B4 B5 B6 32.4(5) . . . . ?
B8 B4 B5 B6 -65.3(8) . . . . ?
B9 B4 B5 B6 -101.3(7) . . . . ?
B3 B4 B5 B6 0.1(9) . . . . ?
C1 B4 B5 B10 96.0(6) . . . . ?
B8 B4 B5 B10 -1.7(8) . . . . ?
B9 B4 B5 B10 -37.7(6) . . . . ?
B3 B4 B5 B10 63.7(8) . . . . ?
C1 B4 B5 B9 133.7(6) . . . . ?
B8 B4 B5 B9 36.0(6) . . . . ?
B3 B4 B5 B9 101.4(7) . . . . ?
B4 C1 B6 C2 -101.5(6) . . . . ?
B5 C1 B6 C2 -138.0(6) . . . . ?
S1 C1 B6 C2 109.4(5) . . . . ?
B3 C1 B6 C2 -28.5(6) . . . . ?
C2 C1 B6 B5 138.0(6) . . . . ?
B4 C1 B6 B5 36.5(6) . . . . ?
S1 C1 B6 B5 -112.6(6) . . . . ?
B3 C1 B6 B5 109.5(7) . . . . ?
C2 C1 B6 B10 97.6(6) . . . . ?
B4 C1 B6 B10 -3.8(8) . . . . ?
B5 C1 B6 B10 -40.3(5) . . . . ?
S1 C1 B6 B10 -152.9(5) . . . . ?
B3 C1 B6 B10 69.1(7) . . . . ?
C2 C1 B6 B11 35.4(5) . . . . ?
B4 C1 B6 B11 -66.1(8) . . . . ?
B5 C1 B6 B11 -102.6(7) . . . . ?
S1 C1 B6 B11 144.8(5) . . . . ?
B3 C1 B6 B11 6.9(8) . . . . ?
B7 C2 B6 C1 102.6(6) . . . . ?
B11 C2 B6 C1 138.7(6) . . . . ?
B3 C2 B6 C1 29.4(6) . . . . ?
C1 C2 B6 B5 -36.2(5) . . . . ?
B7 C2 B6 B5 66.4(7) . . . . ?
B11 C2 B6 B5 102.6(7) . . . . ?
B3 C2 B6 B5 -6.7(8) . . . . ?
C1 C2 B6 B10 -98.1(6) . . . . ?
B7 C2 B6 B10 4.4(8) . . . . ?
B11 C2 B6 B10 40.6(5) . . . . ?
B3 C2 B6 B10 -68.7(7) . . . . ?
C1 C2 B6 B11 -138.7(6) . . . . ?
B7 C2 B6 B11 -36.1(6) . . . . ?
B3 C2 B6 B11 -109.3(7) . . . . ?
B10 B5 B6 C1 -133.6(6) . . . . ?
B9 B5 B6 C1 -95.1(6) . . . . ?
B4 B5 B6 C1 -31.4(5) . . . . ?
C1 B5 B6 C2 35.0(5) . . . . ?
B10 B5 B6 C2 -98.6(6) . . . . ?
B9 B5 B6 C2 -60.1(7) . . . . ?
B4 B5 B6 C2 3.5(8) . . . . ?
C1 B5 B6 B10 133.6(6) . . . . ?
B9 B5 B6 B10 38.5(5) . . . . ?
B4 B5 B6 B10 102.2(6) . . . . ?
C1 B5 B6 B11 95.8(6) . . . . ?
B10 B5 B6 B11 -37.8(5) . . . . ?
B9 B5 B6 B11 0.7(7) . . . . ?
B4 B5 B6 B11 64.4(7) . . . . ?
C1 C2 B7 B12 63.2(7) . . . . ?
B11 C2 B7 B12 -40.8(5) . . . . ?
B6 C2 B7 B12 -5.0(7) . . . . ?
B3 C2 B7 B12 106.7(6) . . . . ?
C1 C2 B7 B8 0.7(7) . . . . ?
B11 C2 B7 B8 -103.3(6) . . . . ?
B6 C2 B7 B8 -67.5(7) . . . . ?
B3 C2 B7 B8 44.2(5) . . . . ?
C1 C2 B7 B11 104.0(6) . . . . ?
B6 C2 B7 B11 35.8(6) . . . . ?
B3 C2 B7 B11 147.5(6) . . . . ?
C1 C2 B7 B3 -43.5(5) . . . . ?
B11 C2 B7 B3 -147.5(6) . . . . ?
B6 C2 B7 B3 -111.6(6) . . . . ?
C1 B3 B7 C2 35.4(4) . . . . ?
B8 B3 B7 C2 129.4(6) . . . . ?
B4 B3 B7 C2 90.5(5) . . . . ?
Ir1 B3 B7 C2 -106.8(6) . . . . ?
C2 B3 B7 B12 -94.9(6) . . . . ?
C1 B3 B7 B12 -59.5(6) . . . . ?
B8 B3 B7 B12 34.5(5) . . . . ?
B4 B3 B7 B12 -4.3(7) . . . . ?
Ir1 B3 B7 B12 158.3(5) . . . . ?
C2 B3 B7 B8 -129.4(6) . . . . ?
C1 B3 B7 B8 -94.0(5) . . . . ?
B4 B3 B7 B8 -38.8(5) . . . . ?
Ir1 B3 B7 B8 123.8(7) . . . . ?
C2 B3 B7 B11 -29.7(5) . . . . ?
C1 B3 B7 B11 5.7(7) . . . . ?
B8 B3 B7 B11 99.7(6) . . . . ?
B4 B3 B7 B11 60.8(7) . . . . ?
Ir1 B3 B7 B11 -136.5(6) . . . . ?
C1 B4 B8 B9 -98.0(6) . . . . ?
B5 B4 B8 B9 -36.0(6) . . . . ?
B3 B4 B8 B9 -141.9(6) . . . . ?
C1 B4 B8 B7 2.2(8) . . . . ?
B5 B4 B8 B7 64.2(8) . . . . ?
B9 B4 B8 B7 100.2(6) . . . . ?
B3 B4 B8 B7 -41.8(5) . . . . ?
C1 B4 B8 B12 -60.6(8) . . . . ?
B5 B4 B8 B12 1.4(8) . . . . ?
B9 B4 B8 B12 37.4(6) . . . . ?
B3 B4 B8 B12 -104.6(6) . . . . ?
C1 B4 B8 B3 44.0(5) . . . . ?
B5 B4 B8 B3 106.0(6) . . . . ?
B9 B4 B8 B3 141.9(6) . . . . ?
C2 B7 B8 B4 -1.8(8) . . . . ?
B12 B7 B8 B4 -100.7(7) . . . . ?
B11 B7 B8 B4 -63.1(8) . . . . ?
B3 B7 B8 B4 42.0(6) . . . . ?
C2 B7 B8 B9 62.2(7) . . . . ?
B12 B7 B8 B9 -36.7(5) . . . . ?
B11 B7 B8 B9 0.9(8) . . . . ?
B3 B7 B8 B9 106.0(6) . . . . ?
C2 B7 B8 B12 98.9(6) . . . . ?
B11 B7 B8 B12 37.6(5) . . . . ?
B3 B7 B8 B12 142.7(6) . . . . ?
C2 B7 B8 B3 -43.7(5) . . . . ?
B12 B7 B8 B3 -142.7(6) . . . . ?
B11 B7 B8 B3 -105.1(6) . . . . ?
C2 B3 B8 B4 -93.1(6) . . . . ?
C1 B3 B8 B4 -38.6(5) . . . . ?
B7 B3 B8 B4 -133.3(6) . . . . ?
Ir1 B3 B8 B4 107.1(7) . . . . ?
C2 B3 B8 B9 -57.6(7) . . . . ?
C1 B3 B8 B9 -3.2(7) . . . . ?
B7 B3 B8 B9 -97.9(6) . . . . ?
B4 B3 B8 B9 35.5(6) . . . . ?
Ir1 B3 B8 B9 142.5(6) . . . . ?
C2 B3 B8 B7 40.3(5) . . . . ?
C1 B3 B8 B7 94.7(5) . . . . ?
B4 B3 B8 B7 133.3(6) . . . . ?
Ir1 B3 B8 B7 -119.6(7) . . . . ?
C2 B3 B8 B12 6.2(7) . . . . ?
C1 B3 B8 B12 60.7(7) . . . . ?
B7 B3 B8 B12 -34.0(6) . . . . ?
B4 B3 B8 B12 99.3(7) . . . . ?
Ir1 B3 B8 B12 -153.6(6) . . . . ?
B4 B8 B9 B12 137.6(7) . . . . ?
B7 B8 B9 B12 37.0(6) . . . . ?
B3 B8 B9 B12 101.9(7) . . . . ?
B4 B8 B9 B5 36.3(6) . . . . ?
B7 B8 B9 B5 -64.3(7) . . . . ?
B12 B8 B9 B5 -101.2(6) . . . . ?
B3 B8 B9 B5 0.7(8) . . . . ?
B4 B8 B9 B10 99.4(7) . . . . ?
B7 B8 B9 B10 -1.2(8) . . . . ?
B12 B8 B9 B10 -38.2(6) . . . . ?
B3 B8 B9 B10 63.7(8) . . . . ?
B7 B8 B9 B4 -100.6(6) . . . . ?
B12 B8 B9 B4 -137.6(7) . . . . ?
B3 B8 B9 B4 -35.7(5) . . . . ?
C1 B5 B9 B12 -62.1(7) . . . . ?
B6 B5 B9 B12 -0.5(7) . . . . ?
B10 B5 B9 B12 37.8(5) . . . . ?
B4 B5 B9 B12 -100.5(6) . . . . ?
C1 B5 B9 B8 2.4(8) . . . . ?
B6 B5 B9 B8 63.9(7) . . . . ?
B10 B5 B9 B8 102.3(6) . . . . ?
B4 B5 B9 B8 -36.0(6) . . . . ?
C1 B5 B9 B10 -99.9(6) . . . . ?
B6 B5 B9 B10 -38.4(5) . . . . ?
B4 B5 B9 B10 -138.3(6) . . . . ?
C1 B5 B9 B4 38.4(5) . . . . ?
B6 B5 B9 B4 99.9(6) . . . . ?
B10 B5 B9 B4 138.3(6) . . . . ?
C1 B4 B9 B12 61.5(7) . . . . ?
B8 B4 B9 B12 -38.2(6) . . . . ?
B5 B4 B9 B12 101.4(6) . . . . ?
B3 B4 B9 B12 -3.1(8) . . . . ?
C1 B4 B9 B8 99.7(6) . . . . ?
B5 B4 B9 B8 139.6(7) . . . . ?
B3 B4 B9 B8 35.2(5) . . . . ?
C1 B4 B9 B5 -39.9(5) . . . . ?
B8 B4 B9 B5 -139.6(7) . . . . ?
B3 B4 B9 B5 -104.4(6) . . . . ?
C1 B4 B9 B10 -3.0(8) . . . . ?
B8 B4 B9 B10 -102.8(7) . . . . ?
B5 B4 B9 B10 36.9(6) . . . . ?
B3 B4 B9 B10 -67.6(7) . . . . ?
C1 B5 B10 B6 -40.1(5) . . . . ?
B9 B5 B10 B6 -137.1(6) . . . . ?
B4 B5 B10 B6 -99.5(6) . . . . ?
C1 B5 B10 B11 -2.3(8) . . . . ?
B6 B5 B10 B11 37.8(6) . . . . ?
B9 B5 B10 B11 -99.3(6) . . . . ?
B4 B5 B10 B11 -61.7(8) . . . . ?
C1 B5 B10 B9 97.0(6) . . . . ?
B6 B5 B10 B9 137.1(6) . . . . ?
B4 B5 B10 B9 37.6(6) . . . . ?
C1 B5 B10 B12 60.6(7) . . . . ?
B6 B5 B10 B12 100.7(6) . . . . ?
B9 B5 B10 B12 -36.4(5) . . . . ?
B4 B5 B10 B12 1.2(8) . . . . ?
C1 B6 B10 B5 39.8(5) . . . . ?
C2 B6 B10 B5 98.0(6) . . . . ?
B11 B6 B10 B5 137.7(6) . . . . ?
C1 B6 B10 B11 -97.9(6) . . . . ?
C2 B6 B10 B11 -39.7(5) . . . . ?
B5 B6 B10 B11 -137.7(6) . . . . ?
C1 B6 B10 B9 1.5(7) . . . . ?
C2 B6 B10 B9 59.7(7) . . . . ?
B5 B6 B10 B9 -38.3(6) . . . . ?
B11 B6 B10 B9 99.5(6) . . . . ?
C1 B6 B10 B12 -60.1(7) . . . . ?
C2 B6 B10 B12 -1.9(7) . . . . ?
B5 B6 B10 B12 -99.9(6) . . . . ?
B11 B6 B10 B12 37.8(6) . . . . ?
B12 B9 B10 B5 -138.3(6) . . . . ?
B8 B9 B10 B5 -100.3(6) . . . . ?
B4 B9 B10 B5 -37.2(6) . . . . ?
B12 B9 B10 B6 -100.2(6) . . . . ?
B8 B9 B10 B6 -62.2(8) . . . . ?
B5 B9 B10 B6 38.1(5) . . . . ?
B4 B9 B10 B6 0.9(8) . . . . ?
B12 B9 B10 B11 -37.0(6) . . . . ?
B8 B9 B10 B11 1.1(8) . . . . ?
B5 B9 B10 B11 101.4(6) . . . . ?
B4 B9 B10 B11 64.1(8) . . . . ?
B8 B9 B10 B12 38.0(6) . . . . ?
B5 B9 B10 B12 138.3(6) . . . . ?
B4 B9 B10 B12 101.1(6) . . . . ?
C1 C2 B11 B10 -1.7(7) . . . . ?
B7 C2 B11 B10 103.0(6) . . . . ?
B6 C2 B11 B10 -40.4(5) . . . . ?
B3 C2 B11 B10 69.6(7) . . . . ?
C1 C2 B11 B6 38.7(6) . . . . ?
B7 C2 B11 B6 143.4(6) . . . . ?
B3 C2 B11 B6 110.0(7) . . . . ?
C1 C2 B11 B12 -64.5(7) . . . . ?
B7 C2 B11 B12 40.3(5) . . . . ?
B6 C2 B11 B12 -103.2(7) . . . . ?
B3 C2 B11 B12 6.8(8) . . . . ?
C1 C2 B11 B7 -104.7(6) . . . . ?
B6 C2 B11 B7 -143.4(6) . . . . ?
B3 C2 B11 B7 -33.5(6) . . . . ?
B5 B10 B11 C2 2.4(7) . . . . ?
B6 B10 B11 C2 40.1(5) . . . . ?
B9 B10 B11 C2 -60.9(7) . . . . ?
B12 B10 B11 C2 -97.3(6) . . . . ?
B5 B10 B11 B6 -37.7(6) . . . . ?
B9 B10 B11 B6 -101.0(7) . . . . ?
B12 B10 B11 B6 -137.4(6) . . . . ?
B5 B10 B11 B12 99.7(6) . . . . ?
B6 B10 B11 B12 137.4(6) . . . . ?
B9 B10 B11 B12 36.4(6) . . . . ?
B5 B10 B11 B7 62.8(7) . . . . ?
B6 B10 B11 B7 100.5(6) . . . . ?
B9 B10 B11 B7 -0.5(8) . . . . ?
B12 B10 B11 B7 -36.9(5) . . . . ?
C1 B6 B11 C2 -34.4(5) . . . . ?
B5 B6 B11 C2 -95.7(6) . . . . ?
B10 B6 B11 C2 -133.4(6) . . . . ?
C1 B6 B11 B10 99.0(6) . . . . ?
C2 B6 B11 B10 133.4(6) . . . . ?
B5 B6 B11 B10 37.7(5) . . . . ?
C1 B6 B11 B12 60.6(7) . . . . ?
C2 B6 B11 B12 95.0(6) . . . . ?
B5 B6 B11 B12 -0.7(8) . . . . ?
B10 B6 B11 B12 -38.4(6) . . . . ?
C1 B6 B11 B7 -2.4(8) . . . . ?
C2 B6 B11 B7 32.0(5) . . . . ?
B5 B6 B11 B7 -63.7(7) . . . . ?
B10 B6 B11 B7 -101.4(6) . . . . ?
B12 B7 B11 C2 133.2(6) . . . . ?
B8 B7 B11 C2 95.5(6) . . . . ?
B3 B7 B11 C2 30.1(5) . . . . ?
C2 B7 B11 B10 -95.7(6) . . . . ?
B12 B7 B11 B10 37.5(6) . . . . ?
B8 B7 B11 B10 -0.2(8) . . . . ?
B3 B7 B11 B10 -65.6(7) . . . . ?
C2 B7 B11 B6 -32.5(5) . . . . ?
B12 B7 B11 B6 100.7(7) . . . . ?
B8 B7 B11 B6 63.0(7) . . . . ?
B3 B7 B11 B6 -2.4(8) . . . . ?
C2 B7 B11 B12 -133.2(6) . . . . ?
B8 B7 B11 B12 -37.7(6) . . . . ?
B3 B7 B11 B12 -103.0(6) . . . . ?
B8 B9 B12 B7 -37.4(6) . . . . ?
B5 B9 B12 B7 63.9(7) . . . . ?
B10 B9 B12 B7 100.9(6) . . . . ?
B4 B9 B12 B7 0.2(8) . . . . ?
B8 B9 B12 B11 -101.1(6) . . . . ?
B5 B9 B12 B11 0.1(7) . . . . ?
B10 B9 B12 B11 37.2(5) . . . . ?
B4 B9 B12 B11 -63.5(7) . . . . ?
B5 B9 B12 B8 101.3(6) . . . . ?
B10 B9 B12 B8 138.3(6) . . . . ?
B4 B9 B12 B8 37.6(6) . . . . ?
B8 B9 B12 B10 -138.3(6) . . . . ?
B5 B9 B12 B10 -37.0(5) . . . . ?
B4 B9 B12 B10 -100.7(6) . . . . ?
C2 B7 B12 B9 -60.5(7) . . . . ?
B8 B7 B12 B9 37.5(6) . . . . ?
B11 B7 B12 B9 -100.6(6) . . . . ?
B3 B7 B12 B9 2.7(8) . . . . ?
C2 B7 B12 B11 40.1(5) . . . . ?
B8 B7 B12 B11 138.1(6) . . . . ?
B3 B7 B12 B11 103.4(6) . . . . ?
C2 B7 B12 B8 -98.0(5) . . . . ?
B11 B7 B12 B8 -138.1(6) . . . . ?
B3 B7 B12 B8 -34.8(5) . . . . ?
C2 B7 B12 B10 3.3(7) . . . . ?
B8 B7 B12 B10 101.3(6) . . . . ?
B11 B7 B12 B10 -36.8(6) . . . . ?
B3 B7 B12 B10 66.6(7) . . . . ?
C2 B11 B12 B9 61.8(7) . . . . ?
B10 B11 B12 B9 -37.6(5) . . . . ?
B6 B11 B12 B9 0.3(8) . . . . ?
B7 B11 B12 B9 101.1(6) . . . . ?
C2 B11 B12 B7 -39.3(5) . . . . ?
B10 B11 B12 B7 -138.6(6) . . . . ?
B6 B11 B12 B7 -100.8(6) . . . . ?
C2 B11 B12 B8 -1.9(7) . . . . ?
B10 B11 B12 B8 -101.2(6) . . . . ?
B6 B11 B12 B8 -63.3(7) . . . . ?
B7 B11 B12 B8 37.5(6) . . . . ?
C2 B11 B12 B10 99.3(6) . . . . ?
B6 B11 B12 B10 37.9(6) . . . . ?
B7 B11 B12 B10 138.6(6) . . . . ?
B4 B8 B12 B9 -38.2(6) . . . . ?
B7 B8 B12 B9 -138.2(6) . . . . ?
B3 B8 B12 B9 -103.6(6) . . . . ?
B4 B8 B12 B7 100.0(7) . . . . ?
B9 B8 B12 B7 138.2(6) . . . . ?
B3 B8 B12 B7 34.6(5) . . . . ?
B4 B8 B12 B11 62.4(8) . . . . ?
B9 B8 B12 B11 100.6(6) . . . . ?
B7 B8 B12 B11 -37.6(6) . . . . ?
B3 B8 B12 B11 -3.0(8) . . . . ?
B4 B8 B12 B10 -0.7(8) . . . . ?
B9 B8 B12 B10 37.5(6) . . . . ?
B7 B8 B12 B10 -100.6(6) . . . . ?
B3 B8 B12 B10 -66.1(7) . . . . ?
B5 B10 B12 B9 37.1(5) . . . . ?
B6 B10 B12 B9 100.1(6) . . . . ?
B11 B10 B12 B9 138.1(6) . . . . ?
B5 B10 B12 B7 -63.9(7) . . . . ?
B6 B10 B12 B7 -0.9(8) . . . . ?
B11 B10 B12 B7 37.1(5) . . . . ?
B9 B10 B12 B7 -101.0(6) . . . . ?
B5 B10 B12 B11 -101.0(6) . . . . ?
B6 B10 B12 B11 -38.0(6) . . . . ?
B9 B10 B12 B11 -138.1(6) . . . . ?
B5 B10 B12 B8 -0.4(8) . . . . ?
B6 B10 B12 B8 62.7(7) . . . . ?
B11 B10 B12 B8 100.7(6) . . . . ?
B9 B10 B12 B8 -37.5(6) . . . . ?
C7 N1 C3 C4 0.0(10) . . . . ?
Ir1 N1 C3 C4 -175.0(5) . . . . ?
C7 N1 C3 S1 177.5(5) . . . . ?
Ir1 N1 C3 S1 2.5(9) . . . . ?
C1 S1 C3 N1 55.1(6) . . . . ?
C1 S1 C3 C4 -127.3(6) . . . . ?
N1 C3 C4 C5 2.2(11) . . . . ?
S1 C3 C4 C5 -175.4(6) . . . . ?
C3 C4 C5 C6 -2.6(12) . . . . ?
C4 C5 C6 C7 0.9(13) . . . . ?
C3 N1 C7 C6 -1.8(11) . . . . ?
Ir1 N1 C7 C6 173.7(6) . . . . ?
C5 C6 C7 N1 1.4(13) . . . . ?
C12 C8 C9 C10 6.8(8) . . . . ?
C13 C8 C9 C10 -165.2(7) . . . . ?
Ir1 C8 C9 C10 67.4(5) . . . . ?
C12 C8 C9 C14 172.3(7) . . . . ?
C13 C8 C9 C14 0.2(12) . . . . ?
Ir1 C8 C9 C14 -127.2(7) . . . . ?
C12 C8 C9 Ir1 -60.5(5) . . . . ?
C13 C8 C9 Ir1 127.4(8) . . . . ?
C8 C9 C10 C11 -3.9(9) . . . . ?
C14 C9 C10 C11 -169.1(7) . . . . ?
Ir1 C9 C10 C11 60.8(5) . . . . ?
C8 C9 C10 C15 178.6(7) . . . . ?
C14 C9 C10 C15 13.4(12) . . . . ?
Ir1 C9 C10 C15 -116.6(7) . . . . ?
C8 C9 C10 Ir1 -64.7(5) . . . . ?
C14 C9 C10 Ir1 130.1(8) . . . . ?
C9 C10 C11 C12 -0.6(8) . . . . ?
C15 C10 C11 C12 176.7(7) . . . . ?
Ir1 C10 C11 C12 56.6(5) . . . . ?
C9 C10 C11 C16 -177.9(7) . . . . ?
C15 C10 C11 C16 -0.6(12) . . . . ?
Ir1 C10 C11 C16 -120.7(7) . . . . ?
C9 C10 C11 Ir1 -57.1(5) . . . . ?
C15 C10 C11 Ir1 120.2(8) . . . . ?
C9 C8 C12 C11 -7.2(8) . . . . ?
C13 C8 C12 C11 165.2(7) . . . . ?
Ir1 C8 C12 C11 -67.8(5) . . . . ?
C9 C8 C12 C17 -177.5(7) . . . . ?
C13 C8 C12 C17 -5.2(12) . . . . ?
Ir1 C8 C12 C17 121.8(7) . . . . ?
C9 C8 C12 Ir1 60.6(5) . . . . ?
C13 C8 C12 Ir1 -127.0(7) . . . . ?
C10 C11 C12 C8 4.8(8) . . . . ?
C16 C11 C12 C8 -177.8(6) . . . . ?
Ir1 C11 C12 C8 64.8(5) . . . . ?
C10 C11 C12 C17 175.3(7) . . . . ?
C16 C11 C12 C17 -7.3(11) . . . . ?
Ir1 C11 C12 C17 -124.7(8) . . . . ?
C10 C11 C12 Ir1 -60.0(5) . . . . ?
C16 C11 C12 Ir1 117.4(7) . . . . ?

_refine_diff_density_max         0.578
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_ga_91122ca_a
_database_code_depnum_ccdc_archive 'CCDC 2039187'
loop_
_audit_author_name
_audit_author_address
'Shu-ting Guo'
;Fudan University
China
;
_audit_update_record             
;
2020-10-18 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H31 B10 Cl N Rh S'
_chemical_formula_weight         539.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.0161 2.8414 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   15.9981(6)
_cell_length_b                   15.7969(5)
_cell_length_c                   19.0542(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4815.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      3.97
_cell_measurement_theta_max      55.94

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    5.122
_shelx_estimated_absorpt_T_min   0.534
_shelx_estimated_absorpt_T_max   0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35086
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.1197
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.972
_diffrn_reflns_theta_max         55.962
_diffrn_reflns_theta_full        53.594
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4755
_reflns_number_gt                3848
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 In asymmetric unit of this data, 10 ISOR instructions were 
 used to restrain ligand and Cp* fragment so that there were 
 60 restraints in the data. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0828P)²] 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_number_reflns         4755
_refine_ls_number_parameters     295
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1323
_refine_ls_wR_factor_gt          0.1219
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_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
Rh1 Rh 0.62523(2) 0.36585(2) 0.70418(2) 0.01327(13) Uani 1 1 d . . . . .
Cl1 Cl 0.75134(6) 0.37149(5) 0.77195(5) 0.0215(2) Uani 1 1 d . . . . .
S1 S 0.58841(6) 0.22325(5) 0.56231(5) 0.0188(2) Uani 1 1 d . . . . .
N1 N 0.63372(18) 0.2326(2) 0.69972(15) 0.0147(7) Uani 1 1 d . U . . .
C1 C 0.6713(2) 0.29520(19) 0.54834(19) 0.0165(7) Uani 1 1 d . U . . .
C2 C 0.7569(2) 0.2621(2) 0.50042(19) 0.0186(8) Uani 1 1 d . U . . .
B3 B 0.6833(3) 0.3254(2) 0.4616(2) 0.0201(9) Uani 1 1 d . U . . .
H3 H 0.641904 0.303411 0.417881 0.024 Uiso 1 1 calc R U . . .
B4 B 0.6478(3) 0.3967(2) 0.5280(2) 0.0206(9) Uani 1 1 d . U . . .
H4 H 0.582814 0.423036 0.526805 0.025 Uiso 1 1 calc R U . . .
B5 B 0.6962(3) 0.3711(2) 0.6119(2) 0.0168(9) Uani 1 1 d . U . . .
B6 B 0.7643(3) 0.2822(2) 0.5899(2) 0.0156(8) Uani 1 1 d . . . . .
H6 H 0.776236 0.231586 0.629761 0.019 Uiso 1 1 calc R U . . .
B7 B 0.8419(3) 0.3137(3) 0.5285(2) 0.0218(9) Uani 1 1 d . . . . .
H7 H 0.906010 0.285112 0.528688 0.026 Uiso 1 1 calc R U . . .
B8 B 0.7921(3) 0.3422(3) 0.4497(2) 0.0245(10) Uani 1 1 d . U . . .
H8 H 0.822929 0.333233 0.397464 0.029 Uiso 1 1 calc R U . . .
B9 B 0.7247(3) 0.4296(3) 0.4669(2) 0.0258(11) Uani 1 1 d . U . . .
H9 H 0.710696 0.478721 0.426132 0.031 Uiso 1 1 calc R U . . .
B10 B 0.7356(3) 0.4558(2) 0.5575(2) 0.0214(9) Uani 1 1 d . . . . .
H10 H 0.730135 0.522824 0.576102 0.026 Uiso 1 1 calc R U . . .
B11 B 0.8071(3) 0.3839(3) 0.5961(2) 0.0208(9) Uani 1 1 d . . . . .
H11 H 0.849047 0.402339 0.640664 0.025 Uiso 1 1 calc R U . . .
B12 B 0.8238(3) 0.4220(3) 0.5087(2) 0.0252(10) Uani 1 1 d . . . . .
H12 H 0.876119 0.466433 0.495683 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7604(3) 0.1707(2) 0.4777(2) 0.0251(9) Uani 1 1 d . . . . .
H3A H 0.756292 0.167495 0.426497 0.038 Uiso 1 1 calc R U . . .
H3B H 0.713789 0.139650 0.498938 0.038 Uiso 1 1 calc R U . . .
H3C H 0.813395 0.145712 0.493050 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6135(2) 0.1803(2) 0.6456(2) 0.0158(8) Uani 1 1 d . U . . .
C5 C 0.6093(2) 0.0936(2) 0.6526(2) 0.0210(8) Uani 1 1 d . . . . .
H5 H 0.594436 0.059124 0.613657 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6269(2) 0.0572(2) 0.7171(2) 0.0235(9) Uani 1 1 d . . . . .
H6A H 0.623351 -0.002390 0.723269 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6499(3) 0.1091(2) 0.7723(2) 0.0225(8) Uani 1 1 d . . . . .
H7A H 0.662917 0.085766 0.816893 0.027 Uiso 1 1 calc R U . . .
C8 C 0.6535(3) 0.1954(2) 0.7613(2) 0.0197(8) Uani 1 1 d . . . . .
H8A H 0.670838 0.230501 0.799044 0.024 Uiso 1 1 calc R U . . .
C9 C 0.5768(2) 0.4795(2) 0.7541(2) 0.0213(8) Uani 1 1 d . . . . .
C10 C 0.5427(2) 0.4748(2) 0.6848(2) 0.0203(8) Uani 1 1 d . . . . .
C11 C 0.4959(2) 0.3983(2) 0.6797(2) 0.0202(8) Uani 1 1 d . . . . .
C12 C 0.4959(2) 0.3595(2) 0.7502(2) 0.0181(8) Uani 1 1 d . . . . .
C13 C 0.5432(3) 0.4100(2) 0.79498(18) 0.0193(8) Uani 1 1 d . . . . .
C14 C 0.6274(3) 0.5503(3) 0.7839(3) 0.0344(12) Uani 1 1 d . . . . .
H14A H 0.656836 0.579580 0.745862 0.052 Uiso 1 1 calc R U . . .
H14B H 0.668104 0.527659 0.817358 0.052 Uiso 1 1 calc R U . . .
H14C H 0.590301 0.590315 0.807945 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5461(3) 0.5444(2) 0.6319(2) 0.0327(10) Uani 1 1 d . . . . .
H15A H 0.536708 0.520983 0.584894 0.049 Uiso 1 1 calc R U . . .
H15B H 0.601083 0.571610 0.633587 0.049 Uiso 1 1 calc R U . . .
H15C H 0.502662 0.586289 0.642388 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4382(3) 0.3735(3) 0.6220(2) 0.0318(10) Uani 1 1 d . . . . .
H16A H 0.383470 0.399864 0.629573 0.048 Uiso 1 1 calc R U . . .
H16B H 0.431938 0.311795 0.621388 0.048 Uiso 1 1 calc R U . . .
H16C H 0.461140 0.392547 0.576993 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4513(3) 0.2786(2) 0.7674(2) 0.0297(10) Uani 1 1 d . . . . .
H17A H 0.468800 0.258821 0.813867 0.045 Uiso 1 1 calc R U . . .
H17B H 0.465281 0.235574 0.732173 0.045 Uiso 1 1 calc R U . . .
H17C H 0.390865 0.288401 0.767274 0.045 Uiso 1 1 calc R U . . .
C18 C 0.5606(3) 0.3963(3) 0.8713(2) 0.0327(10) Uani 1 1 d . U . . .
H18A H 0.531690 0.439638 0.898914 0.049 Uiso 1 1 calc R U . . .
H18B H 0.620941 0.400202 0.879683 0.049 Uiso 1 1 calc R U . . .
H18C H 0.540668 0.340114 0.885156 0.049 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
Rh1 B5 2.095(5) . ?
Rh1 N1 2.111(3) . ?
Rh1 C9 2.174(3) . ?
Rh1 C11 2.182(4) . ?
Rh1 C10 2.201(3) . ?
Rh1 C12 2.249(4) . ?
Rh1 C13 2.281(3) . ?
Rh1 Cl1 2.3971(10) . ?
S1 C1 1.767(4) . ?
S1 C4 1.772(4) . ?
N1 C8 1.349(5) . ?
N1 C4 1.360(5) . ?
C1 B4 1.692(5) . ?
C1 B6 1.698(5) . ?
C1 C2 1.726(5) . ?
C1 B3 1.731(5) . ?
C1 B5 1.750(5) . ?
C2 C3 1.507(5) . ?
C2 B7 1.674(6) . ?
C2 B8 1.688(5) . ?
C2 B3 1.712(5) . ?
C2 B6 1.738(5) . ?
B3 B8 1.774(7) . ?
B3 B9 1.777(6) . ?
B3 B4 1.787(6) . ?
B3 H3 1.1200 . ?
B4 B9 1.773(6) . ?
B4 B10 1.778(6) . ?
B4 B5 1.821(6) . ?
B4 H4 1.1200 . ?
B5 B10 1.807(6) . ?
B5 B11 1.811(7) . ?
B5 B6 1.826(5) . ?
B6 B11 1.750(5) . ?
B6 B7 1.776(6) . ?
B6 H6 1.1200 . ?
B7 B8 1.759(7) . ?
B7 B12 1.776(6) . ?
B7 B11 1.790(6) . ?
B7 H7 1.1200 . ?
B8 B12 1.764(6) . ?
B8 B9 1.783(7) . ?
B8 H8 1.1200 . ?
B9 B12 1.779(7) . ?
B9 B10 1.784(6) . ?
B9 H9 1.1200 . ?
B10 B12 1.771(6) . ?
B10 B11 1.772(6) . ?
B10 H10 1.1200 . ?
B11 B12 1.791(6) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.379(5) . ?
C5 C6 1.386(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.381(5) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.432(6) . ?
C9 C13 1.448(5) . ?
C9 C14 1.493(5) . ?
C10 C11 1.425(5) . ?
C10 C15 1.492(5) . ?
C11 C12 1.475(6) . ?
C11 C16 1.489(6) . ?
C12 C13 1.393(5) . ?
C12 C17 1.500(5) . ?
C13 C18 1.496(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
B5 Rh1 N1 88.33(12) . . ?
B5 Rh1 C9 121.86(14) . . ?
N1 Rh1 C9 149.73(13) . . ?
B5 Rh1 C11 108.99(16) . . ?
N1 Rh1 C11 106.66(12) . . ?
C9 Rh1 C11 64.01(14) . . ?
B5 Rh1 C10 98.80(14) . . ?
N1 Rh1 C10 144.26(13) . . ?
C9 Rh1 C10 38.20(14) . . ?
C11 Rh1 C10 37.95(13) . . ?
B5 Rh1 C12 145.83(16) . . ?
N1 Rh1 C12 91.76(11) . . ?
C9 Rh1 C12 62.51(13) . . ?
C11 Rh1 C12 38.85(15) . . ?
C10 Rh1 C12 63.14(13) . . ?
B5 Rh1 C13 159.46(13) . . ?
N1 Rh1 C13 111.88(12) . . ?
C9 Rh1 C13 37.85(14) . . ?
C11 Rh1 C13 62.91(14) . . ?
C10 Rh1 C13 62.81(13) . . ?
C12 Rh1 C13 35.80(14) . . ?
B5 Rh1 Cl1 89.70(12) . . ?
N1 Rh1 Cl1 90.26(8) . . ?
C9 Rh1 Cl1 91.91(11) . . ?
C11 Rh1 Cl1 154.75(10) . . ?
C10 Rh1 Cl1 124.51(10) . . ?
C12 Rh1 Cl1 124.47(11) . . ?
C13 Rh1 Cl1 93.67(10) . . ?
C1 S1 C4 102.18(17) . . ?
C8 N1 C4 116.8(3) . . ?
C8 N1 Rh1 114.5(2) . . ?
C4 N1 Rh1 128.3(2) . . ?
B4 C1 B6 114.6(3) . . ?
B4 C1 C2 110.0(3) . . ?
B6 C1 C2 61.0(2) . . ?
B4 C1 B3 62.9(2) . . ?
B6 C1 B3 112.4(3) . . ?
C2 C1 B3 59.4(2) . . ?
B4 C1 B5 63.9(2) . . ?
B6 C1 B5 64.0(2) . . ?
C2 C1 B5 113.2(3) . . ?
B3 C1 B5 116.5(3) . . ?
B4 C1 S1 118.5(3) . . ?
B6 C1 S1 120.7(2) . . ?
C2 C1 S1 118.7(2) . . ?
B3 C1 S1 113.9(2) . . ?
B5 C1 S1 120.5(3) . . ?
C3 C2 B7 121.8(3) . . ?
C3 C2 B8 122.7(3) . . ?
B7 C2 B8 63.1(3) . . ?
C3 C2 B3 117.5(3) . . ?
B7 C2 B3 114.3(3) . . ?
B8 C2 B3 62.9(3) . . ?
C3 C2 C1 118.1(3) . . ?
B7 C2 C1 109.1(3) . . ?
B8 C2 C1 109.9(3) . . ?
B3 C2 C1 60.5(2) . . ?
C3 C2 B6 117.0(3) . . ?
B7 C2 B6 62.7(2) . . ?
B8 C2 B6 113.7(3) . . ?
B3 C2 B6 111.3(3) . . ?
C1 C2 B6 58.7(2) . . ?
C2 B3 C1 60.2(2) . . ?
C2 B3 B8 57.9(2) . . ?
C1 B3 B8 105.8(3) . . ?
C2 B3 B9 105.1(3) . . ?
C1 B3 B9 104.1(3) . . ?
B8 B3 B9 60.3(2) . . ?
C2 B3 B4 106.3(3) . . ?
C1 B3 B4 57.5(2) . . ?
B8 B3 B4 108.0(3) . . ?
B9 B3 B4 59.7(2) . . ?
C2 B3 H3 123.1 . . ?
C1 B3 H3 124.0 . . ?
B8 B3 H3 122.1 . . ?
B9 B3 H3 123.4 . . ?
B4 B3 H3 122.3 . . ?
C1 B4 B9 105.9(3) . . ?
C1 B4 B10 104.5(3) . . ?
B9 B4 B10 60.3(3) . . ?
C1 B4 B3 59.6(2) . . ?
B9 B4 B3 59.9(2) . . ?
B10 B4 B3 107.6(3) . . ?
C1 B4 B5 59.6(2) . . ?
B9 B4 B5 110.3(3) . . ?
B10 B4 B5 60.3(2) . . ?
B3 B4 B5 110.3(3) . . ?
C1 B4 H4 124.3 . . ?
B9 B4 H4 121.4 . . ?
B10 B4 H4 123.0 . . ?
B3 B4 H4 121.0 . . ?
B5 B4 H4 119.7 . . ?
C1 B5 B10 101.0(3) . . ?
C1 B5 B11 100.7(3) . . ?
B10 B5 B11 58.6(2) . . ?
C1 B5 B4 56.5(2) . . ?
B10 B5 B4 58.7(2) . . ?
B11 B5 B4 104.3(3) . . ?
C1 B5 B6 56.6(2) . . ?
B10 B5 B6 103.2(3) . . ?
B11 B5 B6 57.5(2) . . ?
B4 B5 B6 102.9(3) . . ?
C1 B5 Rh1 115.5(2) . . ?
B10 B5 Rh1 134.5(2) . . ?
B11 B5 Rh1 132.4(3) . . ?
B4 B5 Rh1 121.0(3) . . ?
B6 B5 Rh1 119.1(2) . . ?
C1 B6 C2 60.3(2) . . ?
C1 B6 B11 105.3(3) . . ?
C2 B6 B11 105.2(3) . . ?
C1 B6 B7 105.8(3) . . ?
C2 B6 B7 56.9(2) . . ?
B11 B6 B7 61.0(2) . . ?
C1 B6 B5 59.4(2) . . ?
C2 B6 B5 109.0(3) . . ?
B11 B6 B5 60.8(2) . . ?
B7 B6 B5 110.7(3) . . ?
C1 B6 H6 123.5 . . ?
C2 B6 H6 123.1 . . ?
B11 B6 H6 122.9 . . ?
B7 B6 H6 121.9 . . ?
B5 B6 H6 119.7 . . ?
C2 B7 B8 58.9(2) . . ?
C2 B7 B6 60.4(2) . . ?
B8 B7 B6 108.5(3) . . ?
C2 B7 B12 105.6(3) . . ?
B8 B7 B12 59.9(2) . . ?
B6 B7 B12 107.2(3) . . ?
C2 B7 B11 106.2(3) . . ?
B8 B7 B11 108.3(3) . . ?
B6 B7 B11 58.8(2) . . ?
B12 B7 B11 60.3(2) . . ?
C2 B7 H7 123.3 . . ?
B8 B7 H7 121.4 . . ?
B6 B7 H7 121.7 . . ?
B12 B7 H7 122.5 . . ?
B11 B7 H7 122.2 . . ?
C2 B8 B7 58.1(2) . . ?
C2 B8 B12 105.5(3) . . ?
B7 B8 B12 60.6(2) . . ?
C2 B8 B3 59.2(2) . . ?
B7 B8 B3 107.3(3) . . ?
B12 B8 B3 107.9(3) . . ?
C2 B8 B9 105.9(3) . . ?
B7 B8 B9 108.4(3) . . ?
B12 B8 B9 60.2(3) . . ?
B3 B8 B9 59.9(3) . . ?
C2 B8 H8 124.2 . . ?
B7 B8 H8 121.8 . . ?
B12 B8 H8 122.0 . . ?
B3 B8 H8 121.8 . . ?
B9 B8 H8 121.8 . . ?
B4 B9 B3 60.5(2) . . ?
B4 B9 B12 107.7(3) . . ?
B3 B9 B12 107.1(3) . . ?
B4 B9 B8 108.2(3) . . ?
B3 B9 B8 59.8(2) . . ?
B12 B9 B8 59.4(3) . . ?
B4 B9 B10 60.0(2) . . ?
B3 B9 B10 107.8(3) . . ?
B12 B9 B10 59.6(3) . . ?
B8 B9 B10 107.3(3) . . ?
B4 B9 H9 121.4 . . ?
B3 B9 H9 121.9 . . ?
B12 B9 H9 122.4 . . ?
B8 B9 H9 122.0 . . ?
B10 B9 H9 122.0 . . ?
B12 B10 B11 60.7(3) . . ?
B12 B10 B4 107.8(3) . . ?
B11 B10 B4 107.7(3) . . ?
B12 B10 B9 60.1(3) . . ?
B11 B10 B9 108.5(3) . . ?
B4 B10 B9 59.7(2) . . ?
B12 B10 B5 110.9(3) . . ?
B11 B10 B5 60.8(2) . . ?
B4 B10 B5 61.0(2) . . ?
B9 B10 B5 110.4(3) . . ?
B12 B10 H10 120.9 . . ?
B11 B10 H10 121.7 . . ?
B4 B10 H10 122.3 . . ?
B9 B10 H10 121.2 . . ?
B5 B10 H10 119.4 . . ?
B6 B11 B10 107.9(3) . . ?
B6 B11 B7 60.2(2) . . ?
B10 B11 B7 107.4(3) . . ?
B6 B11 B12 107.6(3) . . ?
B10 B11 B12 59.6(3) . . ?
B7 B11 B12 59.5(2) . . ?
B6 B11 B5 61.7(2) . . ?
B10 B11 B5 60.5(2) . . ?
B7 B11 B5 110.8(3) . . ?
B12 B11 B5 109.7(3) . . ?
B6 B11 H11 121.6 . . ?
B10 B11 H11 122.4 . . ?
B7 B11 H11 121.3 . . ?
B12 B11 H11 121.9 . . ?
B5 B11 H11 119.4 . . ?
B8 B12 B10 108.7(3) . . ?
B8 B12 B7 59.6(2) . . ?
B10 B12 B7 108.0(3) . . ?
B8 B12 B9 60.4(3) . . ?
B10 B12 B9 60.3(3) . . ?
B7 B12 B9 107.8(3) . . ?
B8 B12 B11 108.0(3) . . ?
B10 B12 B11 59.6(2) . . ?
B7 B12 B11 60.2(2) . . ?
B9 B12 B11 107.8(3) . . ?
B8 B12 H12 121.5 . . ?
B10 B12 H12 121.5 . . ?
B7 B12 H12 121.9 . . ?
B9 B12 H12 121.6 . . ?
B11 B12 H12 121.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 122.8(3) . . ?
N1 C4 S1 120.1(3) . . ?
C5 C4 S1 117.1(3) . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 118.8(4) . . ?
C7 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
C8 C7 C6 118.8(4) . . ?
C8 C7 H7A 120.6 . . ?
C6 C7 H7A 120.6 . . ?
N1 C8 C7 123.5(4) . . ?
N1 C8 H8A 118.3 . . ?
C7 C8 H8A 118.3 . . ?
C10 C9 C13 108.4(3) . . ?
C10 C9 C14 126.6(4) . . ?
C13 C9 C14 124.4(4) . . ?
C10 C9 Rh1 71.93(19) . . ?
C13 C9 Rh1 75.07(19) . . ?
C14 C9 Rh1 126.3(3) . . ?
C11 C10 C9 107.8(3) . . ?
C11 C10 C15 126.8(4) . . ?
C9 C10 C15 124.9(3) . . ?
C11 C10 Rh1 70.28(19) . . ?
C9 C10 Rh1 69.87(19) . . ?
C15 C10 Rh1 131.9(3) . . ?
C10 C11 C12 106.9(3) . . ?
C10 C11 C16 126.7(4) . . ?
C12 C11 C16 124.3(3) . . ?
C10 C11 Rh1 71.8(2) . . ?
C12 C11 Rh1 73.1(2) . . ?
C16 C11 Rh1 133.2(3) . . ?
C13 C12 C11 108.7(3) . . ?
C13 C12 C17 127.8(4) . . ?
C11 C12 C17 123.5(4) . . ?
C13 C12 Rh1 73.3(2) . . ?
C11 C12 Rh1 68.1(2) . . ?
C17 C12 Rh1 124.0(2) . . ?
C12 C13 C9 107.8(3) . . ?
C12 C13 C18 127.9(4) . . ?
C9 C13 C18 124.3(4) . . ?
C12 C13 Rh1 70.9(2) . . ?
C9 C13 Rh1 67.08(19) . . ?
C18 C13 Rh1 125.9(3) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
C4 S1 C1 B4 -127.0(3) . . . . ?
C4 S1 C1 B6 23.7(3) . . . . ?
C4 S1 C1 C2 95.2(3) . . . . ?
C4 S1 C1 B3 162.0(2) . . . . ?
C4 S1 C1 B5 -52.2(3) . . . . ?
B4 C1 C2 C3 -146.2(3) . . . . ?
B6 C1 C2 C3 106.1(3) . . . . ?
B3 C1 C2 C3 -107.3(4) . . . . ?
B5 C1 C2 C3 144.5(3) . . . . ?
S1 C1 C2 C3 -5.1(4) . . . . ?
B4 C1 C2 B7 68.9(4) . . . . ?
B6 C1 C2 B7 -38.8(3) . . . . ?
B3 C1 C2 B7 107.8(3) . . . . ?
B5 C1 C2 B7 -0.4(4) . . . . ?
S1 C1 C2 B7 -150.0(3) . . . . ?
B4 C1 C2 B8 1.5(4) . . . . ?
B6 C1 C2 B8 -106.2(3) . . . . ?
B3 C1 C2 B8 40.3(3) . . . . ?
B5 C1 C2 B8 -67.8(4) . . . . ?
S1 C1 C2 B8 142.6(3) . . . . ?
B4 C1 C2 B3 -38.9(3) . . . . ?
B6 C1 C2 B3 -146.5(3) . . . . ?
B5 C1 C2 B3 -108.1(3) . . . . ?
S1 C1 C2 B3 102.2(3) . . . . ?
B4 C1 C2 B6 107.7(3) . . . . ?
B3 C1 C2 B6 146.5(3) . . . . ?
B5 C1 C2 B6 38.4(3) . . . . ?
S1 C1 C2 B6 -111.2(3) . . . . ?
C3 C2 B3 C1 108.4(3) . . . . ?
B7 C2 B3 C1 -99.0(3) . . . . ?
B8 C2 B3 C1 -136.9(3) . . . . ?
B6 C2 B3 C1 -30.4(3) . . . . ?
C3 C2 B3 B8 -114.7(4) . . . . ?
B7 C2 B3 B8 37.8(3) . . . . ?
C1 C2 B3 B8 136.9(3) . . . . ?
B6 C2 B3 B8 106.5(3) . . . . ?
C3 C2 B3 B9 -153.8(3) . . . . ?
B7 C2 B3 B9 -1.3(4) . . . . ?
B8 C2 B3 B9 -39.1(3) . . . . ?
C1 C2 B3 B9 97.8(3) . . . . ?
B6 C2 B3 B9 67.4(3) . . . . ?
C3 C2 B3 B4 144.0(3) . . . . ?
B7 C2 B3 B4 -63.5(4) . . . . ?
B8 C2 B3 B4 -101.3(3) . . . . ?
C1 C2 B3 B4 35.5(2) . . . . ?
B6 C2 B3 B4 5.2(4) . . . . ?
B4 C1 B3 C2 138.6(3) . . . . ?
B6 C1 B3 C2 31.4(2) . . . . ?
B5 C1 B3 C2 102.4(3) . . . . ?
S1 C1 B3 C2 -110.4(2) . . . . ?
B4 C1 B3 B8 101.6(3) . . . . ?
B6 C1 B3 B8 -5.6(3) . . . . ?
C2 C1 B3 B8 -37.0(3) . . . . ?
B5 C1 B3 B8 65.4(4) . . . . ?
S1 C1 B3 B8 -147.4(2) . . . . ?
B4 C1 B3 B9 39.0(3) . . . . ?
B6 C1 B3 B9 -68.2(3) . . . . ?
C2 C1 B3 B9 -99.6(3) . . . . ?
B5 C1 B3 B9 2.9(4) . . . . ?
S1 C1 B3 B9 150.0(3) . . . . ?
B6 C1 B3 B4 -107.1(3) . . . . ?
C2 C1 B3 B4 -138.6(3) . . . . ?
B5 C1 B3 B4 -36.1(3) . . . . ?
S1 C1 B3 B4 111.1(3) . . . . ?
B6 C1 B4 B9 64.2(4) . . . . ?
C2 C1 B4 B9 -2.2(4) . . . . ?
B3 C1 B4 B9 -39.5(3) . . . . ?
B5 C1 B4 B9 104.5(3) . . . . ?
S1 C1 B4 B9 -143.3(3) . . . . ?
B6 C1 B4 B10 1.5(4) . . . . ?
C2 C1 B4 B10 -64.9(4) . . . . ?
B3 C1 B4 B10 -102.2(3) . . . . ?
B5 C1 B4 B10 41.8(3) . . . . ?
S1 C1 B4 B10 153.9(3) . . . . ?
B6 C1 B4 B3 103.7(3) . . . . ?
C2 C1 B4 B3 37.3(3) . . . . ?
B5 C1 B4 B3 144.0(3) . . . . ?
S1 C1 B4 B3 -103.9(3) . . . . ?
B6 C1 B4 B5 -40.3(3) . . . . ?
C2 C1 B4 B5 -106.7(3) . . . . ?
B3 C1 B4 B5 -144.0(3) . . . . ?
S1 C1 B4 B5 112.1(3) . . . . ?
C2 B3 B4 C1 -36.7(3) . . . . ?
B8 B3 B4 C1 -97.6(3) . . . . ?
B9 B3 B4 C1 -135.0(3) . . . . ?
C2 B3 B4 B9 98.3(3) . . . . ?
C1 B3 B4 B9 135.0(3) . . . . ?
B8 B3 B4 B9 37.4(3) . . . . ?
C2 B3 B4 B10 60.0(3) . . . . ?
C1 B3 B4 B10 96.7(3) . . . . ?
B8 B3 B4 B10 -0.8(4) . . . . ?
B9 B3 B4 B10 -38.3(3) . . . . ?
C2 B3 B4 B5 -4.0(4) . . . . ?
C1 B3 B4 B5 32.7(3) . . . . ?
B8 B3 B4 B5 -64.9(4) . . . . ?
B9 B3 B4 B5 -102.3(3) . . . . ?
B4 C1 B5 B10 -40.3(3) . . . . ?
B6 C1 B5 B10 98.7(3) . . . . ?
C2 C1 B5 B10 61.5(3) . . . . ?
B3 C1 B5 B10 -4.6(4) . . . . ?
S1 C1 B5 B10 -149.5(3) . . . . ?
B4 C1 B5 B11 -100.1(3) . . . . ?
B6 C1 B5 B11 38.9(3) . . . . ?
C2 C1 B5 B11 1.7(3) . . . . ?
B3 C1 B5 B11 -64.4(4) . . . . ?
S1 C1 B5 B11 150.7(3) . . . . ?
B6 C1 B5 B4 139.1(3) . . . . ?
C2 C1 B5 B4 101.8(3) . . . . ?
B3 C1 B5 B4 35.8(3) . . . . ?
S1 C1 B5 B4 -109.1(3) . . . . ?
B4 C1 B5 B6 -139.1(3) . . . . ?
C2 C1 B5 B6 -37.2(3) . . . . ?
B3 C1 B5 B6 -103.3(3) . . . . ?
S1 C1 B5 B6 111.8(3) . . . . ?
B4 C1 B5 Rh1 111.6(3) . . . . ?
B6 C1 B5 Rh1 -109.3(3) . . . . ?
C2 C1 B5 Rh1 -146.5(2) . . . . ?
B3 C1 B5 Rh1 147.4(3) . . . . ?
S1 C1 B5 Rh1 2.5(4) . . . . ?
B9 B4 B5 C1 -97.0(3) . . . . ?
B10 B4 B5 C1 -131.9(3) . . . . ?
B3 B4 B5 C1 -32.7(3) . . . . ?
C1 B4 B5 B10 131.9(3) . . . . ?
B9 B4 B5 B10 34.9(3) . . . . ?
B3 B4 B5 B10 99.2(3) . . . . ?
C1 B4 B5 B11 93.5(3) . . . . ?
B9 B4 B5 B11 -3.5(4) . . . . ?
B10 B4 B5 B11 -38.5(3) . . . . ?
B3 B4 B5 B11 60.8(3) . . . . ?
C1 B4 B5 B6 34.1(3) . . . . ?
B9 B4 B5 B6 -62.9(3) . . . . ?
B10 B4 B5 B6 -97.8(3) . . . . ?
B3 B4 B5 B6 1.5(4) . . . . ?
C1 B4 B5 Rh1 -101.8(3) . . . . ?
B9 B4 B5 Rh1 161.2(2) . . . . ?
B10 B4 B5 Rh1 126.2(3) . . . . ?
B3 B4 B5 Rh1 -134.5(3) . . . . ?
B4 C1 B6 C2 -100.2(3) . . . . ?
B3 C1 B6 C2 -30.9(2) . . . . ?
B5 C1 B6 C2 -140.5(3) . . . . ?
S1 C1 B6 C2 108.0(3) . . . . ?
B4 C1 B6 B11 -1.2(4) . . . . ?
C2 C1 B6 B11 99.0(3) . . . . ?
B3 C1 B6 B11 68.1(3) . . . . ?
B5 C1 B6 B11 -41.5(3) . . . . ?
S1 C1 B6 B11 -153.0(3) . . . . ?
B4 C1 B6 B7 -64.8(4) . . . . ?
C2 C1 B6 B7 35.4(2) . . . . ?
B3 C1 B6 B7 4.6(3) . . . . ?
B5 C1 B6 B7 -105.1(3) . . . . ?
S1 C1 B6 B7 143.4(3) . . . . ?
B4 C1 B6 B5 40.3(3) . . . . ?
C2 C1 B6 B5 140.5(3) . . . . ?
B3 C1 B6 B5 109.6(3) . . . . ?
S1 C1 B6 B5 -111.5(3) . . . . ?
C3 C2 B6 C1 -108.0(3) . . . . ?
B7 C2 B6 C1 138.2(3) . . . . ?
B8 C2 B6 C1 99.7(3) . . . . ?
B3 C2 B6 C1 31.0(3) . . . . ?
C3 C2 B6 B11 152.8(3) . . . . ?
B7 C2 B6 B11 39.0(3) . . . . ?
B8 C2 B6 B11 0.5(4) . . . . ?
B3 C2 B6 B11 -68.2(3) . . . . ?
C1 C2 B6 B11 -99.2(3) . . . . ?
C3 C2 B6 B7 113.8(4) . . . . ?
B8 C2 B6 B7 -38.5(3) . . . . ?
B3 C2 B6 B7 -107.2(3) . . . . ?
C1 C2 B6 B7 -138.2(3) . . . . ?
C3 C2 B6 B5 -143.4(3) . . . . ?
B7 C2 B6 B5 102.9(3) . . . . ?
B8 C2 B6 B5 64.3(4) . . . . ?
B3 C2 B6 B5 -4.4(4) . . . . ?
C1 C2 B6 B5 -35.4(2) . . . . ?
B10 B5 B6 C1 -94.5(3) . . . . ?
B11 B5 B6 C1 -133.0(3) . . . . ?
B4 B5 B6 C1 -34.1(2) . . . . ?
Rh1 B5 B6 C1 102.9(3) . . . . ?
C1 B5 B6 C2 35.8(2) . . . . ?
B10 B5 B6 C2 -58.8(3) . . . . ?
B11 B5 B6 C2 -97.2(3) . . . . ?
B4 B5 B6 C2 1.7(4) . . . . ?
Rh1 B5 B6 C2 138.7(3) . . . . ?
C1 B5 B6 B11 133.0(3) . . . . ?
B10 B5 B6 B11 38.4(3) . . . . ?
B4 B5 B6 B11 98.9(3) . . . . ?
Rh1 B5 B6 B11 -124.1(3) . . . . ?
C1 B5 B6 B7 96.6(3) . . . . ?
B10 B5 B6 B7 2.0(4) . . . . ?
B11 B5 B6 B7 -36.4(3) . . . . ?
B4 B5 B6 B7 62.5(4) . . . . ?
Rh1 B5 B6 B7 -160.5(3) . . . . ?
C3 C2 B7 B8 113.5(4) . . . . ?
B3 C2 B7 B8 -37.7(3) . . . . ?
C1 C2 B7 B8 -103.2(3) . . . . ?
B6 C2 B7 B8 -140.2(3) . . . . ?
C3 C2 B7 B6 -106.3(4) . . . . ?
B8 C2 B7 B6 140.2(3) . . . . ?
B3 C2 B7 B6 102.5(3) . . . . ?
C1 C2 B7 B6 37.0(2) . . . . ?
C3 C2 B7 B12 152.5(3) . . . . ?
B8 C2 B7 B12 39.0(3) . . . . ?
B3 C2 B7 B12 1.3(4) . . . . ?
C1 C2 B7 B12 -64.2(3) . . . . ?
B6 C2 B7 B12 -101.2(3) . . . . ?
C3 C2 B7 B11 -144.6(3) . . . . ?
B8 C2 B7 B11 102.0(3) . . . . ?
B3 C2 B7 B11 64.2(4) . . . . ?
C1 C2 B7 B11 -1.2(4) . . . . ?
B6 C2 B7 B11 -38.2(3) . . . . ?
C1 B6 B7 C2 -37.0(2) . . . . ?
B11 B6 B7 C2 -136.0(3) . . . . ?
B5 B6 B7 C2 -99.7(3) . . . . ?
C1 B6 B7 B8 -1.7(4) . . . . ?
C2 B6 B7 B8 35.3(3) . . . . ?
B11 B6 B7 B8 -100.7(3) . . . . ?
B5 B6 B7 B8 -64.4(4) . . . . ?
C1 B6 B7 B12 61.5(3) . . . . ?
C2 B6 B7 B12 98.5(3) . . . . ?
B11 B6 B7 B12 -37.5(3) . . . . ?
B5 B6 B7 B12 -1.2(4) . . . . ?
C1 B6 B7 B11 99.0(3) . . . . ?
C2 B6 B7 B11 136.0(3) . . . . ?
B5 B6 B7 B11 36.3(3) . . . . ?
C3 C2 B8 B7 -112.1(4) . . . . ?
B3 C2 B8 B7 141.2(3) . . . . ?
C1 C2 B8 B7 102.0(3) . . . . ?
B6 C2 B8 B7 38.4(3) . . . . ?
C3 C2 B8 B12 -151.4(4) . . . . ?
B7 C2 B8 B12 -39.3(3) . . . . ?
B3 C2 B8 B12 101.9(3) . . . . ?
C1 C2 B8 B12 62.7(4) . . . . ?
B6 C2 B8 B12 -0.9(4) . . . . ?
C3 C2 B8 B3 106.7(4) . . . . ?
B7 C2 B8 B3 -141.2(3) . . . . ?
C1 C2 B8 B3 -39.2(3) . . . . ?
B6 C2 B8 B3 -102.8(3) . . . . ?
C3 C2 B8 B9 145.8(4) . . . . ?
B7 C2 B8 B9 -102.1(3) . . . . ?
B3 C2 B8 B9 39.1(3) . . . . ?
C1 C2 B8 B9 -0.1(4) . . . . ?
B6 C2 B8 B9 -63.7(4) . . . . ?
B6 B7 B8 C2 -35.9(3) . . . . ?
B12 B7 B8 C2 -135.5(3) . . . . ?
B11 B7 B8 C2 -98.2(3) . . . . ?
C2 B7 B8 B12 135.5(3) . . . . ?
B6 B7 B8 B12 99.6(3) . . . . ?
B11 B7 B8 B12 37.2(3) . . . . ?
C2 B7 B8 B3 34.3(3) . . . . ?
B6 B7 B8 B3 -1.6(4) . . . . ?
B12 B7 B8 B3 -101.2(3) . . . . ?
B11 B7 B8 B3 -63.9(4) . . . . ?
C2 B7 B8 B9 97.6(3) . . . . ?
B6 B7 B8 B9 61.7(4) . . . . ?
B12 B7 B8 B9 -37.9(3) . . . . ?
B11 B7 B8 B9 -0.6(4) . . . . ?
C1 B3 B8 C2 38.1(2) . . . . ?
B9 B3 B8 C2 135.5(3) . . . . ?
B4 B3 B8 C2 98.3(3) . . . . ?
C2 B3 B8 B7 -33.8(3) . . . . ?
C1 B3 B8 B7 4.2(4) . . . . ?
B9 B3 B8 B7 101.6(3) . . . . ?
B4 B3 B8 B7 64.5(3) . . . . ?
C2 B3 B8 B12 -97.7(3) . . . . ?
C1 B3 B8 B12 -59.6(3) . . . . ?
B9 B3 B8 B12 37.8(3) . . . . ?
B4 B3 B8 B12 0.6(4) . . . . ?
C2 B3 B8 B9 -135.5(3) . . . . ?
C1 B3 B8 B9 -97.4(3) . . . . ?
B4 B3 B8 B9 -37.2(3) . . . . ?
C1 B4 B9 B3 39.3(3) . . . . ?
B10 B4 B9 B3 137.2(3) . . . . ?
B5 B4 B9 B3 102.3(3) . . . . ?
C1 B4 B9 B12 -60.7(4) . . . . ?
B10 B4 B9 B12 37.1(3) . . . . ?
B3 B4 B9 B12 -100.0(3) . . . . ?
B5 B4 B9 B12 2.2(4) . . . . ?
C1 B4 B9 B8 2.1(4) . . . . ?
B10 B4 B9 B8 99.9(3) . . . . ?
B3 B4 B9 B8 -37.3(3) . . . . ?
B5 B4 B9 B8 65.0(4) . . . . ?
C1 B4 B9 B10 -97.8(3) . . . . ?
B3 B4 B9 B10 -137.2(3) . . . . ?
B5 B4 B9 B10 -34.9(3) . . . . ?
C2 B3 B9 B4 -100.3(3) . . . . ?
C1 B3 B9 B4 -37.9(3) . . . . ?
B8 B3 B9 B4 -138.3(3) . . . . ?
C2 B3 B9 B12 0.7(4) . . . . ?
C1 B3 B9 B12 63.1(4) . . . . ?
B8 B3 B9 B12 -37.2(3) . . . . ?
B4 B3 B9 B12 101.0(3) . . . . ?
C2 B3 B9 B8 38.0(3) . . . . ?
C1 B3 B9 B8 100.4(3) . . . . ?
B4 B3 B9 B8 138.3(3) . . . . ?
C2 B3 B9 B10 -62.1(4) . . . . ?
C1 B3 B9 B10 0.3(4) . . . . ?
B8 B3 B9 B10 -100.1(4) . . . . ?
B4 B3 B9 B10 38.2(3) . . . . ?
C2 B8 B9 B4 -1.2(4) . . . . ?
B7 B8 B9 B4 -62.2(4) . . . . ?
B12 B8 B9 B4 -100.2(3) . . . . ?
B3 B8 B9 B4 37.6(3) . . . . ?
C2 B8 B9 B3 -38.8(3) . . . . ?
B7 B8 B9 B3 -99.8(3) . . . . ?
B12 B8 B9 B3 -137.8(3) . . . . ?
C2 B8 B9 B12 99.0(3) . . . . ?
B7 B8 B9 B12 38.0(3) . . . . ?
B3 B8 B9 B12 137.8(3) . . . . ?
C2 B8 B9 B10 62.1(4) . . . . ?
B7 B8 B9 B10 1.2(4) . . . . ?
B12 B8 B9 B10 -36.9(3) . . . . ?
B3 B8 B9 B10 100.9(3) . . . . ?
C1 B4 B10 B12 63.0(3) . . . . ?
B9 B4 B10 B12 -37.3(3) . . . . ?
B3 B4 B10 B12 0.7(4) . . . . ?
B5 B4 B10 B12 104.5(3) . . . . ?
C1 B4 B10 B11 -1.2(4) . . . . ?
B9 B4 B10 B11 -101.5(3) . . . . ?
B3 B4 B10 B11 -63.4(4) . . . . ?
B5 B4 B10 B11 40.3(3) . . . . ?
C1 B4 B10 B9 100.3(3) . . . . ?
B3 B4 B10 B9 38.1(3) . . . . ?
B5 B4 B10 B9 141.8(3) . . . . ?
C1 B4 B10 B5 -41.5(3) . . . . ?
B9 B4 B10 B5 -141.8(3) . . . . ?
B3 B4 B10 B5 -103.7(3) . . . . ?
B4 B9 B10 B12 138.2(3) . . . . ?
B3 B9 B10 B12 99.8(3) . . . . ?
B8 B9 B10 B12 36.8(3) . . . . ?
B4 B9 B10 B11 100.2(3) . . . . ?
B3 B9 B10 B11 61.8(4) . . . . ?
B12 B9 B10 B11 -38.0(3) . . . . ?
B8 B9 B10 B11 -1.3(4) . . . . ?
B3 B9 B10 B4 -38.4(3) . . . . ?
B12 B9 B10 B4 -138.2(3) . . . . ?
B8 B9 B10 B4 -101.4(3) . . . . ?
B4 B9 B10 B5 35.3(3) . . . . ?
B3 B9 B10 B5 -3.1(4) . . . . ?
B12 B9 B10 B5 -102.9(3) . . . . ?
B8 B9 B10 B5 -66.2(4) . . . . ?
C1 B5 B10 B12 -60.2(4) . . . . ?
B11 B5 B10 B12 35.7(3) . . . . ?
B4 B5 B10 B12 -99.4(3) . . . . ?
B6 B5 B10 B12 -2.2(4) . . . . ?
Rh1 B5 B10 B12 156.3(3) . . . . ?
C1 B5 B10 B11 -95.9(3) . . . . ?
B4 B5 B10 B11 -135.1(3) . . . . ?
B6 B5 B10 B11 -37.9(3) . . . . ?
Rh1 B5 B10 B11 120.6(4) . . . . ?
C1 B5 B10 B4 39.2(3) . . . . ?
B11 B5 B10 B4 135.1(3) . . . . ?
B6 B5 B10 B4 97.2(3) . . . . ?
Rh1 B5 B10 B4 -104.4(4) . . . . ?
C1 B5 B10 B9 4.5(4) . . . . ?
B11 B5 B10 B9 100.4(3) . . . . ?
B4 B5 B10 B9 -34.7(3) . . . . ?
B6 B5 B10 B9 62.5(4) . . . . ?
Rh1 B5 B10 B9 -139.1(3) . . . . ?
C1 B6 B11 B10 0.4(4) . . . . ?
C2 B6 B11 B10 63.1(4) . . . . ?
B7 B6 B11 B10 100.2(3) . . . . ?
B5 B6 B11 B10 -40.4(3) . . . . ?
C1 B6 B11 B7 -99.8(3) . . . . ?
C2 B6 B11 B7 -37.1(3) . . . . ?
B5 B6 B11 B7 -140.6(3) . . . . ?
C1 B6 B11 B12 -62.6(4) . . . . ?
C2 B6 B11 B12 0.2(4) . . . . ?
B7 B6 B11 B12 37.3(3) . . . . ?
B5 B6 B11 B12 -103.4(3) . . . . ?
C1 B6 B11 B5 40.8(3) . . . . ?
C2 B6 B11 B5 103.5(3) . . . . ?
B7 B6 B11 B5 140.6(3) . . . . ?
B12 B10 B11 B6 -100.4(3) . . . . ?
B4 B10 B11 B6 0.5(4) . . . . ?
B9 B10 B11 B6 -62.6(4) . . . . ?
B5 B10 B11 B6 40.9(3) . . . . ?
B12 B10 B11 B7 -36.8(3) . . . . ?
B4 B10 B11 B7 64.0(4) . . . . ?
B9 B10 B11 B7 0.9(4) . . . . ?
B5 B10 B11 B7 104.5(3) . . . . ?
B4 B10 B11 B12 100.9(3) . . . . ?
B9 B10 B11 B12 37.7(3) . . . . ?
B5 B10 B11 B12 141.3(3) . . . . ?
B12 B10 B11 B5 -141.3(3) . . . . ?
B4 B10 B11 B5 -40.4(3) . . . . ?
B9 B10 B11 B5 -103.6(3) . . . . ?
C2 B7 B11 B6 39.0(3) . . . . ?
B8 B7 B11 B6 100.9(3) . . . . ?
B12 B7 B11 B6 138.0(3) . . . . ?
C2 B7 B11 B10 -62.1(3) . . . . ?
B8 B7 B11 B10 -0.2(4) . . . . ?
B6 B7 B11 B10 -101.1(3) . . . . ?
B12 B7 B11 B10 36.9(3) . . . . ?
C2 B7 B11 B12 -99.0(3) . . . . ?
B8 B7 B11 B12 -37.1(3) . . . . ?
B6 B7 B11 B12 -138.0(3) . . . . ?
C2 B7 B11 B5 2.3(4) . . . . ?
B8 B7 B11 B5 64.2(4) . . . . ?
B6 B7 B11 B5 -36.7(3) . . . . ?
B12 B7 B11 B5 101.3(3) . . . . ?
C1 B5 B11 B6 -38.5(2) . . . . ?
B10 B5 B11 B6 -134.9(3) . . . . ?
B4 B5 B11 B6 -96.4(3) . . . . ?
Rh1 B5 B11 B6 101.5(3) . . . . ?
C1 B5 B11 B10 96.4(3) . . . . ?
B4 B5 B11 B10 38.5(3) . . . . ?
B6 B5 B11 B10 134.9(3) . . . . ?
Rh1 B5 B11 B10 -123.6(3) . . . . ?
C1 B5 B11 B7 -2.4(4) . . . . ?
B10 B5 B11 B7 -98.8(3) . . . . ?
B4 B5 B11 B7 -60.3(3) . . . . ?
B6 B5 B11 B7 36.1(3) . . . . ?
Rh1 B5 B11 B7 137.5(3) . . . . ?
C1 B5 B11 B12 61.5(3) . . . . ?
B10 B5 B11 B12 -35.0(3) . . . . ?
B4 B5 B11 B12 3.5(3) . . . . ?
B6 B5 B11 B12 99.9(3) . . . . ?
Rh1 B5 B11 B12 -158.6(2) . . . . ?
C2 B8 B12 B10 -62.2(4) . . . . ?
B7 B8 B12 B10 -100.3(3) . . . . ?
B3 B8 B12 B10 -0.2(4) . . . . ?
B9 B8 B12 B10 37.5(3) . . . . ?
C2 B8 B12 B7 38.1(3) . . . . ?
B3 B8 B12 B7 100.2(3) . . . . ?
B9 B8 B12 B7 137.8(3) . . . . ?
C2 B8 B12 B9 -99.7(3) . . . . ?
B7 B8 B12 B9 -137.8(3) . . . . ?
B3 B8 B12 B9 -37.7(3) . . . . ?
C2 B8 B12 B11 1.0(4) . . . . ?
B7 B8 B12 B11 -37.1(3) . . . . ?
B3 B8 B12 B11 63.0(4) . . . . ?
B9 B8 B12 B11 100.7(3) . . . . ?
B11 B10 B12 B8 100.4(3) . . . . ?
B4 B10 B12 B8 -0.4(4) . . . . ?
B9 B10 B12 B8 -37.6(3) . . . . ?
B5 B10 B12 B8 64.7(4) . . . . ?
B11 B10 B12 B7 37.3(3) . . . . ?
B4 B10 B12 B7 -63.5(4) . . . . ?
B9 B10 B12 B7 -100.7(3) . . . . ?
B5 B10 B12 B7 1.6(4) . . . . ?
B11 B10 B12 B9 138.0(3) . . . . ?
B4 B10 B12 B9 37.2(3) . . . . ?
B5 B10 B12 B9 102.2(3) . . . . ?
B4 B10 B12 B11 -100.8(3) . . . . ?
B9 B10 B12 B11 -138.0(3) . . . . ?
B5 B10 B12 B11 -35.7(3) . . . . ?
C2 B7 B12 B8 -38.5(3) . . . . ?
B6 B7 B12 B8 -101.8(3) . . . . ?
B11 B7 B12 B8 -138.6(3) . . . . ?
C2 B7 B12 B10 63.0(4) . . . . ?
B8 B7 B12 B10 101.5(4) . . . . ?
B6 B7 B12 B10 -0.2(4) . . . . ?
B11 B7 B12 B10 -37.0(3) . . . . ?
C2 B7 B12 B9 -0.7(4) . . . . ?
B8 B7 B12 B9 37.8(3) . . . . ?
B6 B7 B12 B9 -64.0(4) . . . . ?
B11 B7 B12 B9 -100.8(3) . . . . ?
C2 B7 B12 B11 100.1(3) . . . . ?
B8 B7 B12 B11 138.6(3) . . . . ?
B6 B7 B12 B11 36.8(3) . . . . ?
B4 B9 B12 B8 101.1(3) . . . . ?
B3 B9 B12 B8 37.4(3) . . . . ?
B10 B9 B12 B8 138.4(3) . . . . ?
B4 B9 B12 B10 -37.3(3) . . . . ?
B3 B9 B12 B10 -101.0(3) . . . . ?
B8 B9 B12 B10 -138.4(3) . . . . ?
B4 B9 B12 B7 63.7(4) . . . . ?
B3 B9 B12 B7 0.0(4) . . . . ?
B8 B9 B12 B7 -37.4(3) . . . . ?
B10 B9 B12 B7 101.0(3) . . . . ?
B4 B9 B12 B11 0.1(4) . . . . ?
B3 B9 B12 B11 -63.6(4) . . . . ?
B8 B9 B12 B11 -101.0(3) . . . . ?
B10 B9 B12 B11 37.4(3) . . . . ?
B6 B11 B12 B8 -0.7(4) . . . . ?
B10 B11 B12 B8 -101.5(4) . . . . ?
B7 B11 B12 B8 36.9(3) . . . . ?
B5 B11 B12 B8 -66.2(4) . . . . ?
B6 B11 B12 B10 100.8(3) . . . . ?
B7 B11 B12 B10 138.4(3) . . . . ?
B5 B11 B12 B10 35.3(3) . . . . ?
B6 B11 B12 B7 -37.6(3) . . . . ?
B10 B11 B12 B7 -138.4(3) . . . . ?
B5 B11 B12 B7 -103.1(3) . . . . ?
B6 B11 B12 B9 63.1(4) . . . . ?
B10 B11 B12 B9 -37.7(3) . . . . ?
B7 B11 B12 B9 100.7(3) . . . . ?
B5 B11 B12 B9 -2.3(4) . . . . ?
C8 N1 C4 C5 2.8(5) . . . . ?
Rh1 N1 C4 C5 -169.5(3) . . . . ?
C8 N1 C4 S1 -178.9(3) . . . . ?
Rh1 N1 C4 S1 8.8(4) . . . . ?
C1 S1 C4 N1 48.5(3) . . . . ?
C1 S1 C4 C5 -133.1(3) . . . . ?
N1 C4 C5 C6 -0.5(5) . . . . ?
S1 C4 C5 C6 -178.9(3) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C5 C6 C7 C8 0.7(6) . . . . ?
C4 N1 C8 C7 -3.4(5) . . . . ?
Rh1 N1 C8 C7 169.9(3) . . . . ?
C6 C7 C8 N1 1.8(6) . . . . ?
C13 C9 C10 C11 -6.4(4) . . . . ?
C14 C9 C10 C11 -177.4(4) . . . . ?
Rh1 C9 C10 C11 60.3(3) . . . . ?
C13 C9 C10 C15 165.5(3) . . . . ?
C14 C9 C10 C15 -5.4(6) . . . . ?
Rh1 C9 C10 C15 -127.7(4) . . . . ?
C13 C9 C10 Rh1 -66.8(2) . . . . ?
C14 C9 C10 Rh1 122.3(4) . . . . ?
C9 C10 C11 C12 5.0(4) . . . . ?
C15 C10 C11 C12 -166.8(4) . . . . ?
Rh1 C10 C11 C12 65.1(2) . . . . ?
C9 C10 C11 C16 169.1(4) . . . . ?
C15 C10 C11 C16 -2.6(6) . . . . ?
Rh1 C10 C11 C16 -130.8(4) . . . . ?
C9 C10 C11 Rh1 -60.1(3) . . . . ?
C15 C10 C11 Rh1 128.1(4) . . . . ?
C10 C11 C12 C13 -1.8(4) . . . . ?
C16 C11 C12 C13 -166.4(3) . . . . ?
Rh1 C11 C12 C13 62.5(3) . . . . ?
C10 C11 C12 C17 178.5(3) . . . . ?
C16 C11 C12 C17 13.9(6) . . . . ?
Rh1 C11 C12 C17 -117.2(3) . . . . ?
C10 C11 C12 Rh1 -64.2(2) . . . . ?
C16 C11 C12 Rh1 131.1(4) . . . . ?
C11 C12 C13 C9 -2.2(4) . . . . ?
C17 C12 C13 C9 177.5(3) . . . . ?
Rh1 C12 C13 C9 57.0(2) . . . . ?
C11 C12 C13 C18 179.8(4) . . . . ?
C17 C12 C13 C18 -0.6(6) . . . . ?
Rh1 C12 C13 C18 -121.0(4) . . . . ?
C11 C12 C13 Rh1 -59.2(2) . . . . ?
C17 C12 C13 Rh1 120.5(4) . . . . ?
C10 C9 C13 C12 5.3(4) . . . . ?
C14 C9 C13 C12 176.6(3) . . . . ?
Rh1 C9 C13 C12 -59.4(3) . . . . ?
C10 C9 C13 C18 -176.5(3) . . . . ?
C14 C9 C13 C18 -5.3(6) . . . . ?
Rh1 C9 C13 C18 118.8(4) . . . . ?
C10 C9 C13 Rh1 64.7(2) . . . . ?
C14 C9 C13 Rh1 -124.1(4) . . . . ?

_refine_diff_density_max         1.145
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.183

####################################################################### 
# 
# 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_cu_200816a_a
_database_code_depnum_ccdc_archive 'CCDC 2039189'
loop_
_audit_author_name
_audit_author_address
'Shu-ting Guo'
;Fudan University
China
;
_audit_update_record             
;
2020-10-18 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H23 B10 N O S Si'
_chemical_formula_weight         341.54

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'
O O 0.0492 0.0322 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.6689(5)
_cell_length_b                   13.6644(8)
_cell_length_c                   15.5496(8)
_cell_angle_alpha                103.901(3)
_cell_angle_beta                 93.292(3)
_cell_angle_gamma                106.301(3)
_cell_volume                     1896.81(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9072
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      72.02

_exptl_crystal_description       sheet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.055
_shelx_estimated_absorpt_T_min   0.709
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73951
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.954
_diffrn_reflns_theta_max         71.498
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7396
_reflns_number_gt                6221
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0581P)²+0.7376P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7396
_refine_ls_number_parameters     447
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
S1 S 0.15928(5) 0.07439(3) 0.69505(3) 0.02600(11) Uani 1 1 d . . . . .
Si1 Si 0.19113(6) 0.28071(4) 0.89420(3) 0.02949(13) Uani 1 1 d . . . . .
N1 N 0.06879(16) 0.13732(12) 0.55489(10) 0.0268(3) Uani 1 1 d . . . . .
O1 O 0.35690(14) 0.19549(11) 0.54837(8) 0.0282(3) Uani 1 1 d D . . . .
H1 H 0.2652(18) 0.175(2) 0.5423(17) 0.050(7) Uiso 1 1 d D . . . .
C1 C 0.31912(18) 0.18572(13) 0.71947(11) 0.0207(3) Uani 1 1 d . . . . .
C2 C 0.34211(18) 0.28054(13) 0.81764(11) 0.0223(3) Uani 1 1 d . . . . .
B3 B 0.4307(2) 0.18539(16) 0.81041(13) 0.0249(4) Uani 1 1 d . . . . .
H3 H 0.405176 0.123476 0.847971 0.030 Uiso 1 1 calc R U . . .
B4 B 0.4783(2) 0.15922(17) 0.69962(14) 0.0253(4) Uani 1 1 d . . . . .
H4 H 0.485566 0.079375 0.664497 0.030 Uiso 1 1 calc R U . . .
B5 B 0.4109(2) 0.23678(16) 0.63815(13) 0.0227(4) Uani 1 1 d . . . . .
B6 B 0.3189(2) 0.31031(15) 0.71717(13) 0.0225(4) Uani 1 1 d . . . . .
H6 H 0.219900 0.329262 0.694261 0.027 Uiso 1 1 calc R U . . .
B7 B 0.5204(2) 0.32077(17) 0.86447(14) 0.0281(4) Uani 1 1 d . . . . .
H7 H 0.556949 0.348672 0.938261 0.034 Uiso 1 1 calc R U . . .
B8 B 0.6086(2) 0.24538(18) 0.79006(15) 0.0296(5) Uani 1 1 d . . . . .
H8 H 0.703688 0.223201 0.814529 0.036 Uiso 1 1 calc R U . . .
B9 B 0.5960(2) 0.27828(17) 0.68613(15) 0.0283(4) Uani 1 1 d . . . . .
H9 H 0.684036 0.278357 0.642368 0.034 Uiso 1 1 calc R U . . .
B10 B 0.4961(2) 0.37291(17) 0.69614(14) 0.0273(4) Uani 1 1 d . . . . .
H10 H 0.515996 0.435330 0.659046 0.033 Uiso 1 1 calc R U . . .
B11 B 0.4514(2) 0.39804(16) 0.80710(14) 0.0265(4) Uani 1 1 d . . . . .
H11 H 0.442309 0.477012 0.843144 0.032 Uiso 1 1 calc R U . . .
B12 B 0.6217(2) 0.37808(17) 0.78745(15) 0.0306(5) Uani 1 1 d . . . . .
H12 H 0.726465 0.443991 0.809836 0.037 Uiso 1 1 calc R U . . .
C3 C 0.02901(18) 0.09813(13) 0.62388(11) 0.0239(4) Uani 1 1 d . . . . .
C4 C -0.1146(2) 0.06422(15) 0.63904(13) 0.0307(4) Uani 1 1 d . . . . .
H4A H -0.138494 0.037504 0.689096 0.037 Uiso 1 1 calc R U . . .
C5 C -0.2218(2) 0.07017(16) 0.57978(14) 0.0358(5) Uani 1 1 d . . . . .
H5 H -0.321328 0.045117 0.587142 0.043 Uiso 1 1 calc R U . . .
C6 C -0.1825(2) 0.11306(16) 0.50962(14) 0.0352(5) Uani 1 1 d . . . . .
H6A H -0.253920 0.119998 0.468890 0.042 Uiso 1 1 calc R U . . .
C7 C -0.0370(2) 0.14558(16) 0.50014(13) 0.0326(4) Uani 1 1 d . . . . .
H7A H -0.010366 0.175520 0.452071 0.039 Uiso 1 1 calc R U . . .
C8 C 0.0349(2) 0.30310(18) 0.83560(14) 0.0394(5) Uani 1 1 d . . . . .
H8A H -0.036641 0.311681 0.876662 0.059 Uiso 1 1 calc R U . . .
H8B H -0.010268 0.242275 0.784022 0.059 Uiso 1 1 calc R U . . .
H8C H 0.069099 0.367174 0.815141 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1381(3) 0.1562(2) 0.92973(16) 0.0491(6) Uani 1 1 d . . . . .
H9A H 0.225404 0.143497 0.953746 0.074 Uiso 1 1 calc R U . . .
H9B H 0.086864 0.097000 0.878192 0.074 Uiso 1 1 calc R U . . .
H9C H 0.073971 0.162609 0.975985 0.074 Uiso 1 1 calc R U . . .
C10 C 0.2702(3) 0.3935(2) 0.99473(15) 0.0514(6) Uani 1 1 d . . . . .
H10A H 0.300730 0.459490 0.976685 0.077 Uiso 1 1 calc R U . . .
H10B H 0.354580 0.383217 1.025113 0.077 Uiso 1 1 calc R U . . .
H10C H 0.197072 0.397364 1.035468 0.077 Uiso 1 1 calc R U . . .
S2 S 0.80792(5) 0.30448(4) 0.36622(3) 0.02930(12) Uani 1 1 d . . . . .
Si2 Si 0.80731(6) 0.24617(5) 0.13627(4) 0.03446(14) Uani 1 1 d . . . . .
N2 N 0.7870(2) 0.50116(14) 0.41671(12) 0.0441(5) Uani 1 1 d . . . . .
O2 O 0.51694(14) 0.13865(11) 0.41542(8) 0.0288(3) Uani 1 1 d D . . . .
H2 H 0.469(3) 0.160(2) 0.4525(16) 0.058(8) Uiso 1 1 d D . . . .
B13 B 0.5913(2) 0.12311(15) 0.24707(13) 0.0228(4) Uani 1 1 d . . . . .
H13 H 0.664721 0.074408 0.254722 0.027 Uiso 1 1 calc R U . . .
B14 B 0.4894(2) 0.16221(16) 0.33631(13) 0.0232(4) Uani 1 1 d . . . . .
B15 B 0.4835(2) 0.29160(17) 0.33031(14) 0.0264(4) Uani 1 1 d . . . . .
H15 H 0.484644 0.353081 0.392934 0.032 Uiso 1 1 calc R U . . .
B16 B 0.5728(2) 0.32765(17) 0.23973(15) 0.0289(4) Uani 1 1 d . . . . .
H16 H 0.632057 0.411613 0.242084 0.035 Uiso 1 1 calc R U . . .
B17 B 0.4770(2) 0.23349(18) 0.13930(15) 0.0304(5) Uani 1 1 d . . . . .
H17 H 0.471536 0.255514 0.074583 0.036 Uiso 1 1 calc R U . . .
B18 B 0.4897(2) 0.10789(17) 0.14322(14) 0.0268(4) Uani 1 1 d . . . . .
H18 H 0.493867 0.047312 0.081271 0.032 Uiso 1 1 calc R U . . .
B19 B 0.3996(2) 0.07139(16) 0.23189(14) 0.0258(4) Uani 1 1 d . . . . .
H19 H 0.343313 -0.013564 0.227916 0.031 Uiso 1 1 calc R U . . .
B20 B 0.3311(2) 0.17710(17) 0.28433(14) 0.0267(4) Uani 1 1 d . . . . .
H20 H 0.228227 0.162795 0.315462 0.032 Uiso 1 1 calc R U . . .
B21 B 0.3812(2) 0.27828(18) 0.22726(15) 0.0295(4) Uani 1 1 d . . . . .
H21 H 0.312104 0.330444 0.221455 0.035 Uiso 1 1 calc R U . . .
B22 B 0.3285(2) 0.14105(18) 0.16633(14) 0.0292(4) Uani 1 1 d . . . . .
H22 H 0.223945 0.102286 0.119984 0.035 Uiso 1 1 calc R U . . .
C11 C 0.63130(18) 0.25392(13) 0.30159(11) 0.0226(3) Uani 1 1 d . . . . .
C12 C 0.63045(19) 0.22104(14) 0.19040(12) 0.0242(4) Uani 1 1 d . . . . .
C13 C 0.80138(19) 0.42098(14) 0.44587(12) 0.0266(4) Uani 1 1 d . . . . .
C14 C 0.8199(2) 0.42222(16) 0.53462(14) 0.0370(5) Uani 1 1 d . . . . .
H14 H 0.830665 0.362285 0.551788 0.044 Uiso 1 1 calc R U . . .
C15 C 0.8224(3) 0.51328(18) 0.59803(15) 0.0446(5) Uani 1 1 d . . . . .
H15A H 0.837283 0.517996 0.660006 0.054 Uiso 1 1 calc R U . . .
C16 C 0.8030(2) 0.59659(18) 0.56962(16) 0.0449(5) Uani 1 1 d . . . . .
H16A H 0.802049 0.659680 0.611472 0.054 Uiso 1 1 calc R U . . .
C17 C 0.7850(3) 0.58705(18) 0.47981(17) 0.0509(6) Uani 1 1 d . . . . .
H17A H 0.770250 0.644892 0.460861 0.061 Uiso 1 1 calc R U . . .
C18 C 0.9314(3) 0.1800(2) 0.17639(16) 0.0492(6) Uani 1 1 d . . . . .
H18A H 0.880579 0.104241 0.165058 0.074 Uiso 1 1 calc R U . . .
H18B H 0.962477 0.211091 0.240700 0.074 Uiso 1 1 calc R U . . .
H18C H 1.016836 0.189605 0.144608 0.074 Uiso 1 1 calc R U . . .
C19 C 0.7520(3) 0.1864(3) 0.01406(16) 0.0600(7) Uani 1 1 d . . . . .
H19A H 0.835521 0.207067 -0.017666 0.090 Uiso 1 1 calc R U . . .
H19B H 0.673737 0.211470 -0.006332 0.090 Uiso 1 1 calc R U . . .
H19C H 0.717496 0.109130 0.001766 0.090 Uiso 1 1 calc R U . . .
C20 C 0.8935(3) 0.3913(2) 0.1595(2) 0.0670(8) Uani 1 1 d . . . . .
H20A H 0.901576 0.424259 0.223736 0.101 Uiso 1 1 calc R U . . .
H20B H 0.833722 0.420831 0.126333 0.101 Uiso 1 1 calc R U . . .
H20C H 0.990628 0.405354 0.140862 0.101 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 C3 1.7771(18) . ?
S1 C1 1.7839(17) . ?
Si1 C8 1.855(2) . ?
Si1 C10 1.857(2) . ?
Si1 C9 1.859(2) . ?
Si1 C2 1.9360(18) . ?
N1 C3 1.339(2) . ?
N1 C7 1.340(2) . ?
O1 B5 1.383(2) . ?
O1 H1 0.843(17) . ?
C1 C2 1.705(2) . ?
C1 B4 1.706(3) . ?
C1 B6 1.712(3) . ?
C1 B3 1.731(2) . ?
C1 B5 1.755(3) . ?
C2 B11 1.707(3) . ?
C2 B7 1.713(3) . ?
C2 B6 1.724(3) . ?
C2 B3 1.733(3) . ?
B3 B8 1.768(3) . ?
B3 B7 1.775(3) . ?
B3 B4 1.788(3) . ?
B3 H3 1.1200 . ?
B4 B8 1.766(3) . ?
B4 B9 1.771(3) . ?
B4 B5 1.807(3) . ?
B4 H4 1.1200 . ?
B5 B9 1.776(3) . ?
B5 B10 1.789(3) . ?
B5 B6 1.829(3) . ?
B6 B10 1.775(3) . ?
B6 B11 1.778(3) . ?
B6 H6 1.1200 . ?
B7 B11 1.771(3) . ?
B7 B8 1.778(3) . ?
B7 B12 1.779(3) . ?
B7 H7 1.1200 . ?
B8 B9 1.785(3) . ?
B8 B12 1.792(3) . ?
B8 H8 1.1200 . ?
B9 B12 1.771(3) . ?
B9 B10 1.803(3) . ?
B9 H9 1.1200 . ?
B10 B11 1.779(3) . ?
B10 B12 1.790(3) . ?
B10 H10 1.1200 . ?
B11 B12 1.775(3) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C3 C4 1.388(3) . ?
C4 C5 1.380(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(3) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
S2 C13 1.7862(19) . ?
S2 C11 1.7918(17) . ?
Si2 C18 1.856(2) . ?
Si2 C20 1.858(3) . ?
Si2 C19 1.859(3) . ?
Si2 C12 1.9301(18) . ?
N2 C13 1.320(3) . ?
N2 C17 1.342(3) . ?
O2 B14 1.374(2) . ?
O2 H2 0.812(17) . ?
B13 C11 1.706(3) . ?
B13 C12 1.741(3) . ?
B13 B19 1.768(3) . ?
B13 B18 1.777(3) . ?
B13 B14 1.810(3) . ?
B13 H13 1.1200 . ?
B14 B20 1.774(3) . ?
B14 C11 1.786(3) . ?
B14 B19 1.788(3) . ?
B14 B15 1.809(3) . ?
B15 C11 1.698(3) . ?
B15 B21 1.776(3) . ?
B15 B20 1.782(3) . ?
B15 B16 1.791(3) . ?
B15 H15 1.1200 . ?
B16 C11 1.727(3) . ?
B16 C12 1.729(3) . ?
B16 B21 1.766(3) . ?
B16 B17 1.775(3) . ?
B16 H16 1.1200 . ?
B17 C12 1.712(3) . ?
B17 B18 1.770(3) . ?
B17 B22 1.772(3) . ?
B17 B21 1.779(3) . ?
B17 H17 1.1200 . ?
B18 C12 1.714(3) . ?
B18 B19 1.770(3) . ?
B18 B22 1.774(3) . ?
B18 H18 1.1200 . ?
B19 B22 1.781(3) . ?
B19 B20 1.795(3) . ?
B19 H19 1.1200 . ?
B20 B22 1.779(3) . ?
B20 B21 1.788(3) . ?
B20 H20 1.1200 . ?
B21 B22 1.797(3) . ?
B21 H21 1.1200 . ?
B22 H22 1.1200 . ?
C11 C12 1.678(2) . ?
C13 C14 1.377(3) . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.367(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C3 S1 C1 107.93(8) . . ?
C8 Si1 C10 109.01(11) . . ?
C8 Si1 C9 112.47(12) . . ?
C10 Si1 C9 108.71(12) . . ?
C8 Si1 C2 109.30(9) . . ?
C10 Si1 C2 106.42(10) . . ?
C9 Si1 C2 110.73(9) . . ?
C3 N1 C7 117.05(16) . . ?
B5 O1 H1 109.6(18) . . ?
C2 C1 B4 110.90(13) . . ?
C2 C1 B6 60.61(10) . . ?
B4 C1 B6 114.66(13) . . ?
C2 C1 B3 60.58(10) . . ?
B4 C1 B3 62.68(11) . . ?
B6 C1 B3 112.89(13) . . ?
C2 C1 B5 111.97(13) . . ?
B4 C1 B5 62.94(11) . . ?
B6 C1 B5 63.67(11) . . ?
B3 C1 B5 114.85(13) . . ?
C2 C1 S1 117.85(11) . . ?
B4 C1 S1 116.35(12) . . ?
B6 C1 S1 123.74(12) . . ?
B3 C1 S1 110.35(11) . . ?
B5 C1 S1 124.27(11) . . ?
C1 C2 B11 109.09(13) . . ?
C1 C2 B7 109.13(13) . . ?
B11 C2 B7 62.35(12) . . ?
C1 C2 B6 59.89(10) . . ?
B11 C2 B6 62.40(11) . . ?
B7 C2 B6 113.21(14) . . ?
C1 C2 B3 60.43(10) . . ?
B11 C2 B3 113.03(14) . . ?
B7 C2 B3 61.99(11) . . ?
B6 C2 B3 112.16(13) . . ?
C1 C2 Si1 122.38(11) . . ?
B11 C2 Si1 119.38(12) . . ?
B7 C2 Si1 119.60(12) . . ?
B6 C2 Si1 118.55(11) . . ?
B3 C2 Si1 118.81(12) . . ?
C1 B3 C2 58.99(10) . . ?
C1 B3 B8 104.37(14) . . ?
C2 B3 B8 105.59(14) . . ?
C1 B3 B7 105.23(14) . . ?
C2 B3 B7 58.46(11) . . ?
B8 B3 B7 60.25(12) . . ?
C1 B3 B4 57.98(10) . . ?
C2 B3 B4 105.87(14) . . ?
B8 B3 B4 59.56(12) . . ?
B7 B3 B4 107.64(15) . . ?
C1 B3 H3 124.3 . . ?
C2 B3 H3 123.3 . . ?
B8 B3 H3 123.0 . . ?
B7 B3 H3 122.2 . . ?
B4 B3 H3 122.4 . . ?
C1 B4 B8 105.50(14) . . ?
C1 B4 B9 104.97(14) . . ?
B8 B4 B9 60.61(12) . . ?
C1 B4 B3 59.33(10) . . ?
B8 B4 B3 59.66(12) . . ?
B9 B4 B3 108.04(15) . . ?
C1 B4 B5 59.85(10) . . ?
B8 B4 B5 109.07(15) . . ?
B9 B4 B5 59.51(11) . . ?
B3 B4 B5 109.58(14) . . ?
C1 B4 H4 124.1 . . ?
B8 B4 H4 121.9 . . ?
B9 B4 H4 122.6 . . ?
B3 B4 H4 121.1 . . ?
B5 B4 H4 120.5 . . ?
O1 B5 C1 120.92(15) . . ?
O1 B5 B9 126.83(15) . . ?
C1 B5 B9 102.75(13) . . ?
O1 B5 B10 127.22(16) . . ?
C1 B5 B10 102.73(13) . . ?
B9 B5 B10 60.77(12) . . ?
O1 B5 B4 120.65(15) . . ?
C1 B5 B4 57.21(10) . . ?
B9 B5 B4 59.24(11) . . ?
B10 B5 B4 106.99(14) . . ?
O1 B5 B6 122.06(15) . . ?
C1 B5 B6 57.03(10) . . ?
B9 B5 B6 106.16(14) . . ?
B10 B5 B6 58.74(11) . . ?
B4 B5 B6 104.62(13) . . ?
C1 B6 C2 59.50(10) . . ?
C1 B6 B10 105.09(13) . . ?
C2 B6 B10 105.84(13) . . ?
C1 B6 B11 105.59(13) . . ?
C2 B6 B11 58.34(11) . . ?
B10 B6 B11 60.11(12) . . ?
C1 B6 B5 59.30(10) . . ?
C2 B6 B5 107.60(13) . . ?
B10 B6 B5 59.51(11) . . ?
B11 B6 B5 108.11(14) . . ?
C1 B6 H6 123.5 . . ?
C2 B6 H6 122.7 . . ?
B10 B6 H6 123.1 . . ?
B11 B6 H6 122.4 . . ?
B5 B6 H6 121.4 . . ?
C2 B7 B11 58.66(11) . . ?
C2 B7 B3 59.56(11) . . ?
B11 B7 B3 108.07(14) . . ?
C2 B7 B8 106.00(14) . . ?
B11 B7 B8 108.47(15) . . ?
B3 B7 B8 59.68(12) . . ?
C2 B7 B12 105.54(14) . . ?
B11 B7 B12 60.02(12) . . ?
B3 B7 B12 108.06(15) . . ?
B8 B7 B12 60.52(12) . . ?
C2 B7 H7 123.9 . . ?
B11 B7 H7 121.5 . . ?
B3 B7 H7 121.5 . . ?
B8 B7 H7 121.8 . . ?
B12 B7 H7 122.1 . . ?
B4 B8 B3 60.78(12) . . ?
B4 B8 B7 108.46(14) . . ?
B3 B8 B7 60.07(12) . . ?
B4 B8 B9 59.84(12) . . ?
B3 B8 B9 108.32(14) . . ?
B7 B8 B9 107.54(15) . . ?
B4 B8 B12 107.41(15) . . ?
B3 B8 B12 107.76(15) . . ?
B7 B8 B12 59.76(12) . . ?
B9 B8 B12 59.35(12) . . ?
B4 B8 H8 121.5 . . ?
B3 B8 H8 121.3 . . ?
B7 B8 H8 121.7 . . ?
B9 B8 H8 122.0 . . ?
B12 B8 H8 122.4 . . ?
B12 B9 B4 108.12(15) . . ?
B12 B9 B5 109.28(14) . . ?
B4 B9 B5 61.25(11) . . ?
B12 B9 B8 60.53(12) . . ?
B4 B9 B8 59.54(12) . . ?
B5 B9 B8 109.61(14) . . ?
B12 B9 B10 60.09(12) . . ?
B4 B9 B10 107.92(14) . . ?
B5 B9 B10 59.97(11) . . ?
B8 B9 B10 108.29(15) . . ?
B12 B9 H9 121.3 . . ?
B4 B9 H9 121.8 . . ?
B5 B9 H9 120.4 . . ?
B8 B9 H9 121.3 . . ?
B10 B9 H9 122.0 . . ?
B6 B10 B11 60.03(11) . . ?
B6 B10 B5 61.76(11) . . ?
B11 B10 B5 109.85(14) . . ?
B6 B10 B12 107.39(15) . . ?
B11 B10 B12 59.66(12) . . ?
B5 B10 B12 107.86(15) . . ?
B6 B10 B9 107.34(14) . . ?
B11 B10 B9 106.87(15) . . ?
B5 B10 B9 59.26(11) . . ?
B12 B10 B9 59.06(12) . . ?
B6 B10 H10 121.5 . . ?
B11 B10 H10 121.5 . . ?
B5 B10 H10 120.5 . . ?
B12 B10 H10 122.5 . . ?
B9 B10 H10 123.1 . . ?
C2 B11 B7 58.98(11) . . ?
C2 B11 B12 105.94(14) . . ?
B7 B11 B12 60.21(12) . . ?
C2 B11 B6 59.26(11) . . ?
B7 B11 B6 107.95(14) . . ?
B12 B11 B6 107.89(14) . . ?
C2 B11 B10 106.36(14) . . ?
B7 B11 B10 108.82(15) . . ?
B12 B11 B10 60.47(12) . . ?
B6 B11 B10 59.86(11) . . ?
C2 B11 H11 123.6 . . ?
B7 B11 H11 121.4 . . ?
B12 B11 H11 122.0 . . ?
B6 B11 H11 121.8 . . ?
B10 B11 H11 121.6 . . ?
B9 B12 B11 108.47(14) . . ?
B9 B12 B7 108.13(15) . . ?
B11 B12 B7 59.77(12) . . ?
B9 B12 B10 60.85(12) . . ?
B11 B12 B10 59.88(12) . . ?
B7 B12 B10 108.00(14) . . ?
B9 B12 B8 60.12(12) . . ?
B11 B12 B8 107.64(15) . . ?
B7 B12 B8 59.72(12) . . ?
B10 B12 B8 108.56(15) . . ?
B9 B12 H12 121.2 . . ?
B11 B12 H12 121.9 . . ?
B7 B12 H12 122.0 . . ?
B10 B12 H12 121.3 . . ?
B8 B12 H12 121.8 . . ?
N1 C3 C4 123.16(17) . . ?
N1 C3 S1 120.38(13) . . ?
C4 C3 S1 116.16(14) . . ?
C5 C4 C3 118.53(18) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
C4 C5 C6 119.08(18) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 118.40(18) . . ?
C7 C6 H6A 120.8 . . ?
C5 C6 H6A 120.8 . . ?
N1 C7 C6 123.71(19) . . ?
N1 C7 H7A 118.1 . . ?
C6 C7 H7A 118.1 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 S2 C11 104.07(8) . . ?
C18 Si2 C20 112.12(14) . . ?
C18 Si2 C19 108.42(12) . . ?
C20 Si2 C19 110.09(15) . . ?
C18 Si2 C12 111.24(9) . . ?
C20 Si2 C12 108.62(11) . . ?
C19 Si2 C12 106.18(10) . . ?
C13 N2 C17 115.83(19) . . ?
B14 O2 H2 112(2) . . ?
C11 B13 C12 58.24(10) . . ?
C11 B13 B19 106.03(14) . . ?
C12 B13 B19 105.65(14) . . ?
C11 B13 B18 105.03(14) . . ?
C12 B13 B18 58.32(11) . . ?
B19 B13 B18 59.93(11) . . ?
C11 B13 B14 60.96(11) . . ?
C12 B13 B14 108.12(13) . . ?
B19 B13 B14 59.93(11) . . ?
B18 B13 B14 108.70(14) . . ?
C11 B13 H13 123.4 . . ?
C12 B13 H13 123.2 . . ?
B19 B13 H13 122.9 . . ?
B18 B13 H13 122.6 . . ?
B14 B13 H13 120.3 . . ?
O2 B14 B20 131.72(16) . . ?
O2 B14 C11 118.55(15) . . ?
B20 B14 C11 102.06(13) . . ?
O2 B14 B19 127.26(16) . . ?
B20 B14 B19 60.52(11) . . ?
C11 B14 B19 101.90(13) . . ?
O2 B14 B15 123.18(15) . . ?
B20 B14 B15 59.63(11) . . ?
C11 B14 B15 56.37(10) . . ?
B19 B14 B15 106.71(14) . . ?
O2 B14 B13 117.31(15) . . ?
B20 B14 B13 106.13(14) . . ?
C11 B14 B13 56.62(10) . . ?
B19 B14 B13 58.86(11) . . ?
B15 B14 B13 103.98(14) . . ?
C11 B15 B21 105.08(14) . . ?
C11 B15 B20 105.35(14) . . ?
B21 B15 B20 60.32(12) . . ?
C11 B15 B16 59.28(11) . . ?
B21 B15 B16 59.34(12) . . ?
B20 B15 B16 107.90(15) . . ?
C11 B15 B14 61.11(11) . . ?
B21 B15 B14 108.85(15) . . ?
B20 B15 B14 59.21(11) . . ?
B16 B15 B14 110.62(14) . . ?
C11 B15 H15 123.7 . . ?
B21 B15 H15 122.5 . . ?
B20 B15 H15 122.8 . . ?
B16 B15 H15 120.9 . . ?
B14 B15 H15 119.9 . . ?
C11 B16 C12 58.07(10) . . ?
C11 B16 B21 104.31(14) . . ?
C12 B16 B21 105.59(15) . . ?
C11 B16 B17 104.46(14) . . ?
C12 B16 B17 58.48(11) . . ?
B21 B16 B17 60.32(12) . . ?
C11 B16 B15 57.69(11) . . ?
C12 B16 B15 105.00(14) . . ?
B21 B16 B15 59.92(12) . . ?
B17 B16 B15 107.54(15) . . ?
C11 B16 H16 124.9 . . ?
C12 B16 H16 123.8 . . ?
B21 B16 H16 122.7 . . ?
B17 B16 H16 122.3 . . ?
B15 B16 H16 122.6 . . ?
C12 B17 B18 58.96(11) . . ?
C12 B17 B22 105.99(15) . . ?
B18 B17 B22 60.12(12) . . ?
C12 B17 B16 59.41(11) . . ?
B18 B17 B16 108.31(14) . . ?
B22 B17 B16 108.55(15) . . ?
C12 B17 B21 105.73(14) . . ?
B18 B17 B21 108.51(15) . . ?
B22 B17 B21 60.78(13) . . ?
B16 B17 B21 59.57(12) . . ?
C12 B17 H17 123.8 . . ?
B18 B17 H17 121.4 . . ?
B22 B17 H17 121.7 . . ?
B16 B17 H17 121.4 . . ?
B21 B17 H17 122.0 . . ?
C12 B18 B17 58.85(11) . . ?
C12 B18 B19 106.70(14) . . ?
B17 B18 B19 108.60(15) . . ?
C12 B18 B22 105.81(15) . . ?
B17 B18 B22 60.01(12) . . ?
B19 B18 B22 60.31(12) . . ?
C12 B18 B13 59.79(11) . . ?
B17 B18 B13 108.08(14) . . ?
B19 B18 B13 59.79(11) . . ?
B22 B18 B13 107.72(14) . . ?
C12 B18 H18 123.4 . . ?
B17 B18 H18 121.5 . . ?
B19 B18 H18 121.6 . . ?
B22 B18 H18 122.3 . . ?
B13 B18 H18 121.6 . . ?
B13 B19 B18 60.28(11) . . ?
B13 B19 B22 107.83(14) . . ?
B18 B19 B22 59.95(12) . . ?
B13 B19 B14 61.21(11) . . ?
B18 B19 B14 110.02(14) . . ?
B22 B19 B14 108.61(14) . . ?
B13 B19 B20 107.07(14) . . ?
B18 B19 B20 107.47(15) . . ?
B22 B19 B20 59.66(12) . . ?
B14 B19 B20 59.38(11) . . ?
B13 B19 H19 121.7 . . ?
B18 B19 H19 121.1 . . ?
B22 B19 H19 121.8 . . ?
B14 B19 H19 120.5 . . ?
B20 B19 H19 122.8 . . ?
B14 B20 B22 109.30(14) . . ?
B14 B20 B15 61.16(11) . . ?
B22 B20 B15 107.91(15) . . ?
B14 B20 B21 109.91(14) . . ?
B22 B20 B21 60.50(12) . . ?
B15 B20 B21 59.68(12) . . ?
B14 B20 B19 60.11(11) . . ?
B22 B20 B19 59.77(12) . . ?
B15 B20 B19 107.57(14) . . ?
B21 B20 B19 108.05(15) . . ?
B14 B20 H20 120.2 . . ?
B22 B20 H20 121.4 . . ?
B15 B20 H20 121.9 . . ?
B21 B20 H20 121.1 . . ?
B19 B20 H20 122.3 . . ?
B16 B21 B15 60.74(12) . . ?
B16 B21 B17 60.10(12) . . ?
B15 B21 B17 108.01(14) . . ?
B16 B21 B20 108.77(14) . . ?
B15 B21 B20 60.00(12) . . ?
B17 B21 B20 107.36(15) . . ?
B16 B21 B22 107.89(15) . . ?
B15 B21 B22 107.38(15) . . ?
B17 B21 B22 59.42(12) . . ?
B20 B21 B22 59.50(12) . . ?
B16 B21 H21 121.0 . . ?
B15 B21 H21 121.6 . . ?
B17 B21 H21 122.1 . . ?
B20 B21 H21 121.8 . . ?
B22 B21 H21 122.4 . . ?
B17 B22 B18 59.87(12) . . ?
B17 B22 B20 108.07(15) . . ?
B18 B22 B20 108.03(14) . . ?
B17 B22 B19 108.03(14) . . ?
B18 B22 B19 59.74(11) . . ?
B20 B22 B19 60.57(11) . . ?
B17 B22 B21 59.80(12) . . ?
B18 B22 B21 107.54(15) . . ?
B20 B22 B21 60.01(12) . . ?
B19 B22 B21 108.29(14) . . ?
B17 B22 H22 121.8 . . ?
B18 B22 H22 122.0 . . ?
B20 B22 H22 121.4 . . ?
B19 B22 H22 121.5 . . ?
B21 B22 H22 121.9 . . ?
C12 C11 B15 111.64(13) . . ?
C12 C11 B13 61.93(11) . . ?
B15 C11 B13 113.83(14) . . ?
C12 C11 B16 61.02(11) . . ?
B15 C11 B16 63.03(12) . . ?
B13 C11 B16 113.99(14) . . ?
C12 C11 B14 112.23(13) . . ?
B15 C11 B14 62.52(11) . . ?
B13 C11 B14 62.42(11) . . ?
B16 C11 B14 114.83(13) . . ?
C12 C11 S2 115.19(11) . . ?
B15 C11 S2 125.47(12) . . ?
B13 C11 S2 111.85(11) . . ?
B16 C11 S2 120.41(12) . . ?
B14 C11 S2 119.18(11) . . ?
C11 C12 B17 109.53(13) . . ?
C11 C12 B18 109.13(13) . . ?
B17 C12 B18 62.19(12) . . ?
C11 C12 B16 60.91(11) . . ?
B17 C12 B16 62.10(12) . . ?
B18 C12 B16 113.12(14) . . ?
C11 C12 B13 59.83(10) . . ?
B17 C12 B13 112.47(14) . . ?
B18 C12 B13 61.89(11) . . ?
B16 C12 B13 112.13(14) . . ?
C11 C12 Si2 122.19(11) . . ?
B17 C12 Si2 119.78(12) . . ?
B18 C12 Si2 119.16(12) . . ?
B16 C12 Si2 118.95(12) . . ?
B13 C12 Si2 118.78(12) . . ?
N2 C13 C14 124.61(18) . . ?
N2 C13 S2 118.60(15) . . ?
C14 C13 S2 116.69(15) . . ?
C13 C14 C15 118.0(2) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C16 C15 C14 118.6(2) . . ?
C16 C15 H15A 120.7 . . ?
C14 C15 H15A 120.7 . . ?
C17 C16 C15 118.7(2) . . ?
C17 C16 H16A 120.7 . . ?
C15 C16 H16A 120.7 . . ?
N2 C17 C16 124.2(2) . . ?
N2 C17 H17A 117.9 . . ?
C16 C17 H17A 117.9 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C3 S1 C1 C2 97.33(13) . . . . ?
C3 S1 C1 B4 -127.28(13) . . . . ?
C3 S1 C1 B6 25.67(15) . . . . ?
C3 S1 C1 B3 163.97(11) . . . . ?
C3 S1 C1 B5 -53.36(15) . . . . ?
B4 C1 C2 B11 67.42(17) . . . . ?
B6 C1 C2 B11 -39.88(13) . . . . ?
B3 C1 C2 B11 106.23(15) . . . . ?
B5 C1 C2 B11 -0.79(17) . . . . ?
S1 C1 C2 B11 -154.93(12) . . . . ?
B4 C1 C2 B7 0.98(18) . . . . ?
B6 C1 C2 B7 -106.32(15) . . . . ?
B3 C1 C2 B7 39.79(14) . . . . ?
B5 C1 C2 B7 -67.23(17) . . . . ?
S1 C1 C2 B7 138.63(13) . . . . ?
B4 C1 C2 B6 107.30(15) . . . . ?
B3 C1 C2 B6 146.12(14) . . . . ?
B5 C1 C2 B6 39.09(13) . . . . ?
S1 C1 C2 B6 -115.05(14) . . . . ?
B4 C1 C2 B3 -38.81(14) . . . . ?
B6 C1 C2 B3 -146.12(14) . . . . ?
B5 C1 C2 B3 -107.03(15) . . . . ?
S1 C1 C2 B3 98.84(14) . . . . ?
B4 C1 C2 Si1 -146.04(12) . . . . ?
B6 C1 C2 Si1 106.65(14) . . . . ?
B3 C1 C2 Si1 -107.23(14) . . . . ?
B5 C1 C2 Si1 145.74(12) . . . . ?
S1 C1 C2 Si1 -8.40(18) . . . . ?
B4 C1 B3 C2 138.78(14) . . . . ?
B6 C1 B3 C2 31.82(13) . . . . ?
B5 C1 B3 C2 102.24(15) . . . . ?
S1 C1 B3 C2 -111.28(12) . . . . ?
C2 C1 B3 B8 -99.77(15) . . . . ?
B4 C1 B3 B8 39.01(13) . . . . ?
B6 C1 B3 B8 -67.95(17) . . . . ?
B5 C1 B3 B8 2.48(19) . . . . ?
S1 C1 B3 B8 148.96(12) . . . . ?
C2 C1 B3 B7 -37.23(13) . . . . ?
B4 C1 B3 B7 101.55(15) . . . . ?
B6 C1 B3 B7 -5.41(18) . . . . ?
B5 C1 B3 B7 65.02(17) . . . . ?
S1 C1 B3 B7 -148.51(12) . . . . ?
C2 C1 B3 B4 -138.78(14) . . . . ?
B6 C1 B3 B4 -106.95(15) . . . . ?
B5 C1 B3 B4 -36.53(14) . . . . ?
S1 C1 B3 B4 109.95(13) . . . . ?
B11 C2 B3 C1 -99.64(14) . . . . ?
B7 C2 B3 C1 -136.77(14) . . . . ?
B6 C2 B3 C1 -31.38(13) . . . . ?
Si1 C2 B3 C1 112.99(13) . . . . ?
C1 C2 B3 B8 97.64(14) . . . . ?
B11 C2 B3 B8 -2.00(19) . . . . ?
B7 C2 B3 B8 -39.13(14) . . . . ?
B6 C2 B3 B8 66.25(17) . . . . ?
Si1 C2 B3 B8 -149.37(12) . . . . ?
C1 C2 B3 B7 136.77(14) . . . . ?
B11 C2 B3 B7 37.13(14) . . . . ?
B6 C2 B3 B7 105.38(15) . . . . ?
Si1 C2 B3 B7 -110.24(14) . . . . ?
C1 C2 B3 B4 35.52(12) . . . . ?
B11 C2 B3 B4 -64.12(17) . . . . ?
B7 C2 B3 B4 -101.25(15) . . . . ?
B6 C2 B3 B4 4.13(18) . . . . ?
Si1 C2 B3 B4 148.51(12) . . . . ?
C2 C1 B4 B8 -1.39(18) . . . . ?
B6 C1 B4 B8 64.85(18) . . . . ?
B3 C1 B4 B8 -39.31(13) . . . . ?
B5 C1 B4 B8 103.35(15) . . . . ?
S1 C1 B4 B8 -139.73(13) . . . . ?
C2 C1 B4 B9 -64.46(16) . . . . ?
B6 C1 B4 B9 1.79(19) . . . . ?
B3 C1 B4 B9 -102.37(15) . . . . ?
B5 C1 B4 B9 40.29(13) . . . . ?
S1 C1 B4 B9 157.20(12) . . . . ?
C2 C1 B4 B3 37.91(13) . . . . ?
B6 C1 B4 B3 104.16(15) . . . . ?
B5 C1 B4 B3 142.66(14) . . . . ?
S1 C1 B4 B3 -100.43(14) . . . . ?
C2 C1 B4 B5 -104.75(14) . . . . ?
B6 C1 B4 B5 -38.50(13) . . . . ?
B3 C1 B4 B5 -142.66(14) . . . . ?
S1 C1 B4 B5 116.91(13) . . . . ?
C2 B3 B4 C1 -35.96(12) . . . . ?
B8 B3 B4 C1 -134.99(15) . . . . ?
B7 B3 B4 C1 -97.25(15) . . . . ?
C1 B3 B4 B8 134.99(15) . . . . ?
C2 B3 B4 B8 99.03(15) . . . . ?
B7 B3 B4 B8 37.74(14) . . . . ?
C1 B3 B4 B9 97.04(15) . . . . ?
C2 B3 B4 B9 61.09(17) . . . . ?
B8 B3 B4 B9 -37.94(14) . . . . ?
B7 B3 B4 B9 -0.21(18) . . . . ?
C1 B3 B4 B5 33.82(13) . . . . ?
C2 B3 B4 B5 -2.13(18) . . . . ?
B8 B3 B4 B5 -101.16(16) . . . . ?
B7 B3 B4 B5 -63.43(17) . . . . ?
C2 C1 B5 O1 -148.22(16) . . . . ?
B4 C1 B5 O1 108.73(19) . . . . ?
B6 C1 B5 O1 -110.42(18) . . . . ?
B3 C1 B5 O1 145.16(16) . . . . ?
S1 C1 B5 O1 4.0(2) . . . . ?
C2 C1 B5 B9 63.35(16) . . . . ?
B4 C1 B5 B9 -39.70(13) . . . . ?
B6 C1 B5 B9 101.15(14) . . . . ?
B3 C1 B5 B9 -3.27(18) . . . . ?
S1 C1 B5 B9 -144.47(13) . . . . ?
C2 C1 B5 B10 0.88(17) . . . . ?
B4 C1 B5 B10 -102.17(14) . . . . ?
B6 C1 B5 B10 38.68(12) . . . . ?
B3 C1 B5 B10 -65.74(17) . . . . ?
S1 C1 B5 B10 153.06(13) . . . . ?
C2 C1 B5 B4 103.05(14) . . . . ?
B6 C1 B5 B4 140.85(14) . . . . ?
B3 C1 B5 B4 36.43(14) . . . . ?
S1 C1 B5 B4 -104.77(15) . . . . ?
C2 C1 B5 B6 -37.80(12) . . . . ?
B4 C1 B5 B6 -140.85(14) . . . . ?
B3 C1 B5 B6 -104.42(15) . . . . ?
S1 C1 B5 B6 114.38(15) . . . . ?
C1 B4 B5 O1 -109.20(18) . . . . ?
B8 B4 B5 O1 153.55(16) . . . . ?
B9 B4 B5 O1 117.27(18) . . . . ?
B3 B4 B5 O1 -142.82(16) . . . . ?
B8 B4 B5 C1 -97.25(15) . . . . ?
B9 B4 B5 C1 -133.53(14) . . . . ?
B3 B4 B5 C1 -33.62(13) . . . . ?
C1 B4 B5 B9 133.53(14) . . . . ?
B8 B4 B5 B9 36.28(14) . . . . ?
B3 B4 B5 B9 99.91(16) . . . . ?
C1 B4 B5 B10 94.43(14) . . . . ?
B8 B4 B5 B10 -2.82(18) . . . . ?
B9 B4 B5 B10 -39.10(13) . . . . ?
B3 B4 B5 B10 60.80(17) . . . . ?
C1 B4 B5 B6 33.19(12) . . . . ?
B8 B4 B5 B6 -64.06(17) . . . . ?
B9 B4 B5 B6 -100.34(14) . . . . ?
B3 B4 B5 B6 -0.44(18) . . . . ?
B4 C1 B6 C2 -101.06(15) . . . . ?
B3 C1 B6 C2 -31.81(13) . . . . ?
B5 C1 B6 C2 -139.27(13) . . . . ?
S1 C1 B6 C2 105.58(14) . . . . ?
C2 C1 B6 B10 99.74(14) . . . . ?
B4 C1 B6 B10 -1.32(18) . . . . ?
B3 C1 B6 B10 67.93(17) . . . . ?
B5 C1 B6 B10 -39.53(13) . . . . ?
S1 C1 B6 B10 -154.68(12) . . . . ?
C2 C1 B6 B11 37.17(12) . . . . ?
B4 C1 B6 B11 -63.89(17) . . . . ?
B3 C1 B6 B11 5.36(18) . . . . ?
B5 C1 B6 B11 -102.10(14) . . . . ?
S1 C1 B6 B11 142.75(13) . . . . ?
C2 C1 B6 B5 139.27(13) . . . . ?
B4 C1 B6 B5 38.21(13) . . . . ?
B3 C1 B6 B5 107.46(15) . . . . ?
S1 C1 B6 B5 -115.15(14) . . . . ?
B11 C2 B6 C1 136.86(14) . . . . ?
B7 C2 B6 C1 99.41(15) . . . . ?
B3 C2 B6 C1 31.57(13) . . . . ?
Si1 C2 B6 C1 -112.90(13) . . . . ?
C1 C2 B6 B10 -98.45(14) . . . . ?
B11 C2 B6 B10 38.42(13) . . . . ?
B7 C2 B6 B10 0.96(18) . . . . ?
B3 C2 B6 B10 -66.87(17) . . . . ?
Si1 C2 B6 B10 148.65(12) . . . . ?
C1 C2 B6 B11 -136.86(14) . . . . ?
B7 C2 B6 B11 -37.45(14) . . . . ?
B3 C2 B6 B11 -105.29(15) . . . . ?
Si1 C2 B6 B11 110.23(14) . . . . ?
C1 C2 B6 B5 -36.05(12) . . . . ?
B11 C2 B6 B5 100.81(15) . . . . ?
B7 C2 B6 B5 63.36(17) . . . . ?
B3 C2 B6 B5 -4.48(18) . . . . ?
Si1 C2 B6 B5 -148.96(11) . . . . ?
O1 B5 B6 C1 108.45(18) . . . . ?
B9 B5 B6 C1 -94.93(14) . . . . ?
B10 B5 B6 C1 -134.50(14) . . . . ?
B4 B5 B6 C1 -33.26(12) . . . . ?
O1 B5 B6 C2 144.59(16) . . . . ?
C1 B5 B6 C2 36.14(12) . . . . ?
B9 B5 B6 C2 -58.79(17) . . . . ?
B10 B5 B6 C2 -98.36(15) . . . . ?
B4 B5 B6 C2 2.88(17) . . . . ?
O1 B5 B6 B10 -117.04(19) . . . . ?
C1 B5 B6 B10 134.50(14) . . . . ?
B9 B5 B6 B10 39.58(13) . . . . ?
B4 B5 B6 B10 101.24(15) . . . . ?
O1 B5 B6 B11 -153.81(16) . . . . ?
C1 B5 B6 B11 97.74(14) . . . . ?
B9 B5 B6 B11 2.81(18) . . . . ?
B10 B5 B6 B11 -36.77(14) . . . . ?
B4 B5 B6 B11 64.47(16) . . . . ?
C1 C2 B7 B11 102.07(14) . . . . ?
B6 C2 B7 B11 37.47(14) . . . . ?
B3 C2 B7 B11 141.16(15) . . . . ?
Si1 C2 B7 B11 -109.84(14) . . . . ?
C1 C2 B7 B3 -39.09(13) . . . . ?
B11 C2 B7 B3 -141.16(15) . . . . ?
B6 C2 B7 B3 -103.69(15) . . . . ?
Si1 C2 B7 B3 108.99(14) . . . . ?
C1 C2 B7 B8 -0.13(18) . . . . ?
B11 C2 B7 B8 -102.20(16) . . . . ?
B6 C2 B7 B8 -64.73(18) . . . . ?
B3 C2 B7 B8 38.96(14) . . . . ?
Si1 C2 B7 B8 147.95(13) . . . . ?
C1 C2 B7 B12 63.02(17) . . . . ?
B11 C2 B7 B12 -39.05(14) . . . . ?
B6 C2 B7 B12 -1.58(19) . . . . ?
B3 C2 B7 B12 102.11(16) . . . . ?
Si1 C2 B7 B12 -148.89(13) . . . . ?
C1 B3 B7 C2 37.47(12) . . . . ?
B8 B3 B7 C2 135.56(15) . . . . ?
B4 B3 B7 C2 98.13(14) . . . . ?
C1 B3 B7 B11 3.18(19) . . . . ?
C2 B3 B7 B11 -34.29(13) . . . . ?
B8 B3 B7 B11 101.27(16) . . . . ?
B4 B3 B7 B11 63.84(18) . . . . ?
C1 B3 B7 B8 -98.09(15) . . . . ?
C2 B3 B7 B8 -135.56(15) . . . . ?
B4 B3 B7 B8 -37.43(13) . . . . ?
C1 B3 B7 B12 -60.30(17) . . . . ?
C2 B3 B7 B12 -97.77(15) . . . . ?
B8 B3 B7 B12 37.79(14) . . . . ?
B4 B3 B7 B12 0.36(19) . . . . ?
C1 B4 B8 B3 39.15(13) . . . . ?
B9 B4 B8 B3 137.86(15) . . . . ?
B5 B4 B8 B3 102.04(15) . . . . ?
C1 B4 B8 B7 1.28(19) . . . . ?
B9 B4 B8 B7 99.99(16) . . . . ?
B3 B4 B8 B7 -37.86(14) . . . . ?
B5 B4 B8 B7 64.18(18) . . . . ?
C1 B4 B8 B9 -98.71(15) . . . . ?
B3 B4 B8 B9 -137.86(15) . . . . ?
B5 B4 B8 B9 -35.82(13) . . . . ?
C1 B4 B8 B12 -61.86(18) . . . . ?
B9 B4 B8 B12 36.85(14) . . . . ?
B3 B4 B8 B12 -101.00(16) . . . . ?
B5 B4 B8 B12 1.03(19) . . . . ?
C1 B3 B8 B4 -38.25(13) . . . . ?
C2 B3 B8 B4 -99.52(14) . . . . ?
B7 B3 B8 B4 -137.79(15) . . . . ?
C1 B3 B8 B7 99.55(15) . . . . ?
C2 B3 B8 B7 38.28(13) . . . . ?
B4 B3 B8 B7 137.79(15) . . . . ?
C1 B3 B8 B9 -0.57(19) . . . . ?
C2 B3 B8 B9 -61.84(18) . . . . ?
B7 B3 B8 B9 -100.12(16) . . . . ?
B4 B3 B8 B9 37.67(14) . . . . ?
C1 B3 B8 B12 62.17(17) . . . . ?
C2 B3 B8 B12 0.91(19) . . . . ?
B7 B3 B8 B12 -37.37(14) . . . . ?
B4 B3 B8 B12 100.42(16) . . . . ?
C2 B7 B8 B4 -0.7(2) . . . . ?
B11 B7 B8 B4 -62.39(18) . . . . ?
B3 B7 B8 B4 38.18(14) . . . . ?
B12 B7 B8 B4 -99.82(16) . . . . ?
C2 B7 B8 B3 -38.90(13) . . . . ?
B11 B7 B8 B3 -100.57(15) . . . . ?
B12 B7 B8 B3 -138.00(15) . . . . ?
C2 B7 B8 B9 62.54(18) . . . . ?
B11 B7 B8 B9 0.87(19) . . . . ?
B3 B7 B8 B9 101.44(15) . . . . ?
B12 B7 B8 B9 -36.56(14) . . . . ?
C2 B7 B8 B12 99.10(15) . . . . ?
B11 B7 B8 B12 37.43(14) . . . . ?
B3 B7 B8 B12 138.00(15) . . . . ?
C1 B4 B9 B12 62.06(17) . . . . ?
B8 B4 B9 B12 -37.55(14) . . . . ?
B3 B4 B9 B12 -0.03(19) . . . . ?
B5 B4 B9 B12 102.52(15) . . . . ?
C1 B4 B9 B5 -40.46(13) . . . . ?
B8 B4 B9 B5 -140.07(15) . . . . ?
B3 B4 B9 B5 -102.54(15) . . . . ?
C1 B4 B9 B8 99.60(15) . . . . ?
B3 B4 B9 B8 37.52(13) . . . . ?
B5 B4 B9 B8 140.07(15) . . . . ?
C1 B4 B9 B10 -1.49(18) . . . . ?
B8 B4 B9 B10 -101.09(16) . . . . ?
B3 B4 B9 B10 -63.57(17) . . . . ?
B5 B4 B9 B10 38.97(13) . . . . ?
O1 B5 B9 B12 152.21(18) . . . . ?
C1 B5 B9 B12 -61.92(17) . . . . ?
B10 B5 B9 B12 35.67(14) . . . . ?
B4 B5 B9 B12 -100.60(16) . . . . ?
B6 B5 B9 B12 -2.94(19) . . . . ?
O1 B5 B9 B4 -107.2(2) . . . . ?
C1 B5 B9 B4 38.68(12) . . . . ?
B10 B5 B9 B4 136.27(15) . . . . ?
B6 B5 B9 B4 97.66(14) . . . . ?
O1 B5 B9 B8 -143.16(18) . . . . ?
C1 B5 B9 B8 2.70(18) . . . . ?
B10 B5 B9 B8 100.30(16) . . . . ?
B4 B5 B9 B8 -35.97(14) . . . . ?
B6 B5 B9 B8 61.68(18) . . . . ?
O1 B5 B9 B10 116.5(2) . . . . ?
C1 B5 B9 B10 -97.60(14) . . . . ?
B4 B5 B9 B10 -136.27(15) . . . . ?
B6 B5 B9 B10 -38.61(13) . . . . ?
B4 B8 B9 B12 138.30(15) . . . . ?
B3 B8 B9 B12 100.21(16) . . . . ?
B7 B8 B9 B12 36.74(14) . . . . ?
B3 B8 B9 B4 -38.09(14) . . . . ?
B7 B8 B9 B4 -101.56(15) . . . . ?
B12 B8 B9 B4 -138.30(15) . . . . ?
B4 B8 B9 B5 36.69(14) . . . . ?
B3 B8 B9 B5 -1.4(2) . . . . ?
B7 B8 B9 B5 -64.87(18) . . . . ?
B12 B8 B9 B5 -101.61(16) . . . . ?
B4 B8 B9 B10 100.47(15) . . . . ?
B3 B8 B9 B10 62.38(18) . . . . ?
B7 B8 B9 B10 -1.09(19) . . . . ?
B12 B8 B9 B10 -37.83(14) . . . . ?
C1 B6 B10 B11 -99.56(14) . . . . ?
C2 B6 B10 B11 -37.59(13) . . . . ?
B5 B6 B10 B11 -138.99(15) . . . . ?
C1 B6 B10 B5 39.43(12) . . . . ?
C2 B6 B10 B5 101.40(14) . . . . ?
B11 B6 B10 B5 138.99(15) . . . . ?
C1 B6 B10 B12 -61.91(17) . . . . ?
C2 B6 B10 B12 0.06(18) . . . . ?
B11 B6 B10 B12 37.66(14) . . . . ?
B5 B6 B10 B12 -101.34(16) . . . . ?
C1 B6 B10 B9 0.27(18) . . . . ?
C2 B6 B10 B9 62.25(17) . . . . ?
B11 B6 B10 B9 99.84(16) . . . . ?
B5 B6 B10 B9 -39.15(13) . . . . ?
O1 B5 B10 B6 108.6(2) . . . . ?
C1 B5 B10 B6 -37.84(12) . . . . ?
B9 B5 B10 B6 -135.47(15) . . . . ?
B4 B5 B10 B6 -97.08(14) . . . . ?
O1 B5 B10 B11 145.76(17) . . . . ?
C1 B5 B10 B11 -0.66(18) . . . . ?
B9 B5 B10 B11 -98.29(16) . . . . ?
B4 B5 B10 B11 -59.89(18) . . . . ?
B6 B5 B10 B11 37.18(13) . . . . ?
O1 B5 B10 B12 -150.85(17) . . . . ?
C1 B5 B10 B12 62.73(17) . . . . ?
B9 B5 B10 B12 -34.91(14) . . . . ?
B4 B5 B10 B12 3.49(18) . . . . ?
B6 B5 B10 B12 100.57(16) . . . . ?
O1 B5 B10 B9 -115.9(2) . . . . ?
C1 B5 B10 B9 97.64(14) . . . . ?
B4 B5 B10 B9 38.40(13) . . . . ?
B6 B5 B10 B9 135.47(15) . . . . ?
B12 B9 B10 B6 -100.25(15) . . . . ?
B4 B9 B10 B6 0.76(19) . . . . ?
B5 B9 B10 B6 40.33(13) . . . . ?
B8 B9 B10 B6 -62.22(18) . . . . ?
B12 B9 B10 B11 -37.13(14) . . . . ?
B4 B9 B10 B11 63.88(18) . . . . ?
B5 B9 B10 B11 103.45(15) . . . . ?
B8 B9 B10 B11 0.89(19) . . . . ?
B12 B9 B10 B5 -140.58(15) . . . . ?
B4 B9 B10 B5 -39.56(13) . . . . ?
B8 B9 B10 B5 -102.55(15) . . . . ?
B4 B9 B10 B12 101.01(16) . . . . ?
B5 B9 B10 B12 140.58(15) . . . . ?
B8 B9 B10 B12 38.03(14) . . . . ?
C1 C2 B11 B7 -102.13(14) . . . . ?
B6 C2 B11 B7 -140.88(15) . . . . ?
B3 C2 B11 B7 -36.98(14) . . . . ?
Si1 C2 B11 B7 110.18(14) . . . . ?
C1 C2 B11 B12 -62.90(16) . . . . ?
B7 C2 B11 B12 39.23(14) . . . . ?
B6 C2 B11 B12 -101.65(15) . . . . ?
B3 C2 B11 B12 2.25(18) . . . . ?
Si1 C2 B11 B12 149.41(12) . . . . ?
C1 C2 B11 B6 38.75(12) . . . . ?
B7 C2 B11 B6 140.88(15) . . . . ?
B3 C2 B11 B6 103.90(15) . . . . ?
Si1 C2 B11 B6 -108.94(14) . . . . ?
C1 C2 B11 B10 0.33(18) . . . . ?
B7 C2 B11 B10 102.46(16) . . . . ?
B6 C2 B11 B10 -38.42(13) . . . . ?
B3 C2 B11 B10 65.48(17) . . . . ?
Si1 C2 B11 B10 -147.36(12) . . . . ?
B3 B7 B11 C2 34.66(13) . . . . ?
B8 B7 B11 C2 97.86(15) . . . . ?
B12 B7 B11 C2 135.52(15) . . . . ?
C2 B7 B11 B12 -135.52(15) . . . . ?
B3 B7 B11 B12 -100.86(16) . . . . ?
B8 B7 B11 B12 -37.65(14) . . . . ?
C2 B7 B11 B6 -34.75(13) . . . . ?
B3 B7 B11 B6 -0.10(19) . . . . ?
B8 B7 B11 B6 63.11(18) . . . . ?
B12 B7 B11 B6 100.76(16) . . . . ?
C2 B7 B11 B10 -98.18(15) . . . . ?
B3 B7 B11 B10 -63.52(18) . . . . ?
B8 B7 B11 B10 -0.32(19) . . . . ?
B12 B7 B11 B10 37.33(14) . . . . ?
C1 B6 B11 C2 -37.71(12) . . . . ?
B10 B6 B11 C2 -136.41(15) . . . . ?
B5 B6 B11 C2 -99.90(14) . . . . ?
C1 B6 B11 B7 -3.07(18) . . . . ?
C2 B6 B11 B7 34.64(13) . . . . ?
B10 B6 B11 B7 -101.77(16) . . . . ?
B5 B6 B11 B7 -65.27(17) . . . . ?
C1 B6 B11 B12 60.56(17) . . . . ?
C2 B6 B11 B12 98.27(15) . . . . ?
B10 B6 B11 B12 -38.14(14) . . . . ?
B5 B6 B11 B12 -1.64(18) . . . . ?
C1 B6 B11 B10 98.70(14) . . . . ?
C2 B6 B11 B10 136.41(15) . . . . ?
B5 B6 B11 B10 36.50(13) . . . . ?
B6 B10 B11 C2 38.15(13) . . . . ?
B5 B10 B11 C2 0.22(19) . . . . ?
B12 B10 B11 C2 -99.36(15) . . . . ?
B9 B10 B11 C2 -62.49(17) . . . . ?
B6 B10 B11 B7 100.29(15) . . . . ?
B5 B10 B11 B7 62.36(18) . . . . ?
B12 B10 B11 B7 -37.22(14) . . . . ?
B9 B10 B11 B7 -0.35(19) . . . . ?
B6 B10 B11 B12 137.50(15) . . . . ?
B5 B10 B11 B12 99.58(16) . . . . ?
B9 B10 B11 B12 36.86(13) . . . . ?
B5 B10 B11 B6 -37.92(14) . . . . ?
B12 B10 B11 B6 -137.50(15) . . . . ?
B9 B10 B11 B6 -100.64(15) . . . . ?
B4 B9 B12 B11 -63.06(18) . . . . ?
B5 B9 B12 B11 2.0(2) . . . . ?
B8 B9 B12 B11 -100.17(16) . . . . ?
B10 B9 B12 B11 37.62(14) . . . . ?
B4 B9 B12 B7 0.25(19) . . . . ?
B5 B9 B12 B7 65.31(19) . . . . ?
B8 B9 B12 B7 -36.86(14) . . . . ?
B10 B9 B12 B7 100.93(16) . . . . ?
B4 B9 B12 B10 -100.68(15) . . . . ?
B5 B9 B12 B10 -35.62(14) . . . . ?
B8 B9 B12 B10 -137.79(15) . . . . ?
B4 B9 B12 B8 37.11(14) . . . . ?
B5 B9 B12 B8 102.17(16) . . . . ?
B10 B9 B12 B8 137.79(15) . . . . ?
C2 B11 B12 B9 62.02(18) . . . . ?
B7 B11 B12 B9 100.67(16) . . . . ?
B6 B11 B12 B9 -0.2(2) . . . . ?
B10 B11 B12 B9 -38.05(14) . . . . ?
C2 B11 B12 B7 -38.65(13) . . . . ?
B6 B11 B12 B7 -100.85(15) . . . . ?
B10 B11 B12 B7 -138.72(15) . . . . ?
C2 B11 B12 B10 100.07(15) . . . . ?
B7 B11 B12 B10 138.72(15) . . . . ?
B6 B11 B12 B10 37.87(14) . . . . ?
C2 B11 B12 B8 -1.55(19) . . . . ?
B7 B11 B12 B8 37.09(14) . . . . ?
B6 B11 B12 B8 -63.76(18) . . . . ?
B10 B11 B12 B8 -101.63(16) . . . . ?
C2 B7 B12 B9 -62.83(18) . . . . ?
B11 B7 B12 B9 -101.24(16) . . . . ?
B3 B7 B12 B9 -0.38(19) . . . . ?
B8 B7 B12 B9 37.04(14) . . . . ?
C2 B7 B12 B11 38.41(13) . . . . ?
B3 B7 B12 B11 100.86(15) . . . . ?
B8 B7 B12 B11 138.28(15) . . . . ?
C2 B7 B12 B10 1.54(19) . . . . ?
B11 B7 B12 B10 -36.87(14) . . . . ?
B3 B7 B12 B10 63.99(18) . . . . ?
B8 B7 B12 B10 101.41(16) . . . . ?
C2 B7 B12 B8 -99.87(15) . . . . ?
B11 B7 B12 B8 -138.28(15) . . . . ?
B3 B7 B12 B8 -37.42(14) . . . . ?
B6 B10 B12 B9 100.15(15) . . . . ?
B11 B10 B12 B9 137.98(15) . . . . ?
B5 B10 B12 B9 34.99(14) . . . . ?
B6 B10 B12 B11 -37.83(13) . . . . ?
B5 B10 B12 B11 -102.99(15) . . . . ?
B9 B10 B12 B11 -137.98(15) . . . . ?
B6 B10 B12 B7 -1.00(19) . . . . ?
B11 B10 B12 B7 36.82(14) . . . . ?
B5 B10 B12 B7 -66.17(18) . . . . ?
B9 B10 B12 B7 -101.16(16) . . . . ?
B6 B10 B12 B8 62.24(19) . . . . ?
B11 B10 B12 B8 100.07(16) . . . . ?
B5 B10 B12 B8 -2.9(2) . . . . ?
B9 B10 B12 B8 -37.91(14) . . . . ?
B4 B8 B12 B9 -37.07(14) . . . . ?
B3 B8 B12 B9 -101.18(15) . . . . ?
B7 B8 B12 B9 -138.69(15) . . . . ?
B4 B8 B12 B11 64.50(18) . . . . ?
B3 B8 B12 B11 0.4(2) . . . . ?
B7 B8 B12 B11 -37.12(14) . . . . ?
B9 B8 B12 B11 101.57(16) . . . . ?
B4 B8 B12 B7 101.61(16) . . . . ?
B3 B8 B12 B7 37.51(14) . . . . ?
B9 B8 B12 B7 138.69(15) . . . . ?
B4 B8 B12 B10 1.2(2) . . . . ?
B3 B8 B12 B10 -62.94(19) . . . . ?
B7 B8 B12 B10 -100.45(16) . . . . ?
B9 B8 B12 B10 38.24(14) . . . . ?
C7 N1 C3 C4 1.6(3) . . . . ?
C7 N1 C3 S1 175.03(13) . . . . ?
C1 S1 C3 N1 44.14(16) . . . . ?
C1 S1 C3 C4 -141.97(14) . . . . ?
N1 C3 C4 C5 0.6(3) . . . . ?
S1 C3 C4 C5 -173.06(14) . . . . ?
C3 C4 C5 C6 -2.4(3) . . . . ?
C4 C5 C6 C7 1.8(3) . . . . ?
C3 N1 C7 C6 -2.2(3) . . . . ?
C5 C6 C7 N1 0.5(3) . . . . ?
C11 B13 B14 O2 -107.70(17) . . . . ?
C12 B13 B14 O2 -143.08(16) . . . . ?
B19 B13 B14 O2 118.95(18) . . . . ?
B18 B13 B14 O2 155.12(16) . . . . ?
C11 B13 B14 B20 94.01(14) . . . . ?
C12 B13 B14 B20 58.62(17) . . . . ?
B19 B13 B14 B20 -39.34(13) . . . . ?
B18 B13 B14 B20 -3.18(18) . . . . ?
C12 B13 B14 C11 -35.39(12) . . . . ?
B19 B13 B14 C11 -133.35(14) . . . . ?
B18 B13 B14 C11 -97.19(15) . . . . ?
C11 B13 B14 B19 133.35(14) . . . . ?
C12 B13 B14 B19 97.96(15) . . . . ?
B18 B13 B14 B19 36.16(14) . . . . ?
C11 B13 B14 B15 32.07(12) . . . . ?
C12 B13 B14 B15 -3.32(17) . . . . ?
B19 B13 B14 B15 -101.29(15) . . . . ?
B18 B13 B14 B15 -65.12(17) . . . . ?
O2 B14 B15 C11 104.53(19) . . . . ?
B20 B14 B15 C11 -132.89(14) . . . . ?
B19 B14 B15 C11 -93.37(14) . . . . ?
B13 B14 B15 C11 -32.17(12) . . . . ?
O2 B14 B15 B21 -158.24(17) . . . . ?
B20 B14 B15 B21 -35.67(14) . . . . ?
C11 B14 B15 B21 97.22(15) . . . . ?
B19 B14 B15 B21 3.85(18) . . . . ?
B13 B14 B15 B21 65.05(17) . . . . ?
O2 B14 B15 B20 -122.6(2) . . . . ?
C11 B14 B15 B20 132.89(14) . . . . ?
B19 B14 B15 B20 39.52(13) . . . . ?
B13 B14 B15 B20 100.72(14) . . . . ?
O2 B14 B15 B16 138.33(17) . . . . ?
B20 B14 B15 B16 -99.10(16) . . . . ?
C11 B14 B15 B16 33.79(13) . . . . ?
B19 B14 B15 B16 -59.58(17) . . . . ?
B13 B14 B15 B16 1.62(18) . . . . ?
B21 B15 B16 C11 -134.77(15) . . . . ?
B20 B15 B16 C11 -97.56(15) . . . . ?
B14 B15 B16 C11 -34.51(13) . . . . ?
C11 B15 B16 C12 35.19(12) . . . . ?
B21 B15 B16 C12 -99.58(15) . . . . ?
B20 B15 B16 C12 -62.37(17) . . . . ?
B14 B15 B16 C12 0.68(18) . . . . ?
C11 B15 B16 B21 134.77(15) . . . . ?
B20 B15 B16 B21 37.21(14) . . . . ?
B14 B15 B16 B21 100.26(16) . . . . ?
C11 B15 B16 B17 96.32(15) . . . . ?
B21 B15 B16 B17 -38.45(14) . . . . ?
B20 B15 B16 B17 -1.24(19) . . . . ?
B14 B15 B16 B17 61.81(18) . . . . ?
C11 B16 B17 C12 -36.98(12) . . . . ?
B21 B16 B17 C12 -135.42(15) . . . . ?
B15 B16 B17 C12 -97.15(15) . . . . ?
C11 B16 B17 B18 -2.72(19) . . . . ?
C12 B16 B17 B18 34.26(13) . . . . ?
B21 B16 B17 B18 -101.15(16) . . . . ?
B15 B16 B17 B18 -62.89(18) . . . . ?
C11 B16 B17 B22 61.02(18) . . . . ?
C12 B16 B17 B22 98.00(16) . . . . ?
B21 B16 B17 B22 -37.42(14) . . . . ?
B15 B16 B17 B22 0.85(19) . . . . ?
C11 B16 B17 B21 98.44(15) . . . . ?
C12 B16 B17 B21 135.42(15) . . . . ?
B15 B16 B17 B21 38.27(14) . . . . ?
B22 B17 B18 C12 -135.77(15) . . . . ?
B16 B17 B18 C12 -34.45(14) . . . . ?
B21 B17 B18 C12 -97.59(15) . . . . ?
C12 B17 B18 B19 98.67(15) . . . . ?
B22 B17 B18 B19 -37.10(14) . . . . ?
B16 B17 B18 B19 64.23(18) . . . . ?
B21 B17 B18 B19 1.08(19) . . . . ?
C12 B17 B18 B22 135.77(15) . . . . ?
B16 B17 B18 B22 101.32(16) . . . . ?
B21 B17 B18 B22 38.18(14) . . . . ?
C12 B17 B18 B13 35.33(13) . . . . ?
B22 B17 B18 B13 -100.44(16) . . . . ?
B16 B17 B18 B13 0.9(2) . . . . ?
B21 B17 B18 B13 -62.26(18) . . . . ?
C11 B13 B18 C12 36.29(12) . . . . ?
B19 B13 B18 C12 136.36(14) . . . . ?
B14 B13 B18 C12 100.20(14) . . . . ?
C11 B13 B18 B17 1.35(18) . . . . ?
C12 B13 B18 B17 -34.93(13) . . . . ?
B19 B13 B18 B17 101.43(16) . . . . ?
B14 B13 B18 B17 65.26(18) . . . . ?
C11 B13 B18 B19 -100.07(15) . . . . ?
C12 B13 B18 B19 -136.36(14) . . . . ?
B14 B13 B18 B19 -36.16(14) . . . . ?
C11 B13 B18 B22 -62.05(17) . . . . ?
C12 B13 B18 B22 -98.34(16) . . . . ?
B19 B13 B18 B22 38.02(14) . . . . ?
B14 B13 B18 B22 1.86(19) . . . . ?
C11 B13 B19 B18 98.36(15) . . . . ?
C12 B13 B19 B18 37.58(13) . . . . ?
B14 B13 B19 B18 139.77(15) . . . . ?
C11 B13 B19 B22 60.47(17) . . . . ?
C12 B13 B19 B22 -0.30(18) . . . . ?
B18 B13 B19 B22 -37.89(14) . . . . ?
B14 B13 B19 B22 101.88(15) . . . . ?
C11 B13 B19 B14 -41.41(13) . . . . ?
C12 B13 B19 B14 -102.18(14) . . . . ?
B18 B13 B19 B14 -139.77(15) . . . . ?
C11 B13 B19 B20 -2.38(18) . . . . ?
C12 B13 B19 B20 -63.15(17) . . . . ?
B18 B13 B19 B20 -100.74(16) . . . . ?
B14 B13 B19 B20 39.03(13) . . . . ?
C12 B18 B19 B13 -38.51(13) . . . . ?
B17 B18 B19 B13 -100.54(15) . . . . ?
B22 B18 B19 B13 -137.51(15) . . . . ?
C12 B18 B19 B22 99.00(15) . . . . ?
B17 B18 B19 B22 36.97(14) . . . . ?
B13 B18 B19 B22 137.51(15) . . . . ?
C12 B18 B19 B14 -1.46(19) . . . . ?
B17 B18 B19 B14 -63.50(18) . . . . ?
B22 B18 B19 B14 -100.46(16) . . . . ?
B13 B18 B19 B14 37.05(14) . . . . ?
C12 B18 B19 B20 61.56(17) . . . . ?
B17 B18 B19 B20 -0.48(19) . . . . ?
B22 B18 B19 B20 -37.45(14) . . . . ?
B13 B18 B19 B20 100.07(15) . . . . ?
O2 B14 B19 B13 -102.4(2) . . . . ?
B20 B14 B19 B13 135.61(15) . . . . ?
C11 B14 B19 B13 38.36(12) . . . . ?
B15 B14 B19 B13 96.51(14) . . . . ?
O2 B14 B19 B18 -139.01(18) . . . . ?
B20 B14 B19 B18 98.95(16) . . . . ?
C11 B14 B19 B18 1.70(17) . . . . ?
B15 B14 B19 B18 59.85(18) . . . . ?
B13 B14 B19 B18 -36.66(14) . . . . ?
O2 B14 B19 B22 157.07(17) . . . . ?
B20 B14 B19 B22 35.03(14) . . . . ?
C11 B14 B19 B22 -62.22(16) . . . . ?
B15 B14 B19 B22 -4.07(18) . . . . ?
B13 B14 B19 B22 -100.58(15) . . . . ?
O2 B14 B19 B20 122.0(2) . . . . ?
C11 B14 B19 B20 -97.25(14) . . . . ?
B15 B14 B19 B20 -39.10(13) . . . . ?
B13 B14 B19 B20 -135.61(15) . . . . ?
O2 B14 B20 B22 -150.57(19) . . . . ?
C11 B14 B20 B22 61.72(17) . . . . ?
B19 B14 B20 B22 -35.25(14) . . . . ?
B15 B14 B20 B22 100.32(16) . . . . ?
B13 B14 B20 B22 3.31(19) . . . . ?
O2 B14 B20 B15 109.1(2) . . . . ?
C11 B14 B20 B15 -38.60(12) . . . . ?
B19 B14 B20 B15 -135.57(15) . . . . ?
B13 B14 B20 B15 -97.01(15) . . . . ?
O2 B14 B20 B21 144.78(19) . . . . ?
C11 B14 B20 B21 -2.93(18) . . . . ?
B19 B14 B20 B21 -99.90(16) . . . . ?
B15 B14 B20 B21 35.67(14) . . . . ?
B13 B14 B20 B21 -61.34(18) . . . . ?
O2 B14 B20 B19 -115.3(2) . . . . ?
C11 B14 B20 B19 96.97(14) . . . . ?
B15 B14 B20 B19 135.57(15) . . . . ?
B13 B14 B20 B19 38.56(13) . . . . ?
C11 B15 B20 B14 41.70(13) . . . . ?
B21 B15 B20 B14 140.57(15) . . . . ?
B16 B15 B20 B14 103.79(15) . . . . ?
C11 B15 B20 B22 -60.93(17) . . . . ?
B21 B15 B20 B22 37.94(14) . . . . ?
B16 B15 B20 B22 1.16(18) . . . . ?
B14 B15 B20 B22 -102.63(15) . . . . ?
C11 B15 B20 B21 -98.87(15) . . . . ?
B16 B15 B20 B21 -36.78(13) . . . . ?
B14 B15 B20 B21 -140.57(15) . . . . ?
C11 B15 B20 B19 2.16(19) . . . . ?
B21 B15 B20 B19 101.03(16) . . . . ?
B16 B15 B20 B19 64.25(17) . . . . ?
B14 B15 B20 B19 -39.54(13) . . . . ?
B13 B19 B20 B14 -39.90(13) . . . . ?
B18 B19 B20 B14 -103.35(15) . . . . ?
B22 B19 B20 B14 -140.92(15) . . . . ?
B13 B19 B20 B22 101.03(16) . . . . ?
B18 B19 B20 B22 37.58(14) . . . . ?
B14 B19 B20 B22 140.92(15) . . . . ?
B13 B19 B20 B15 0.14(19) . . . . ?
B18 B19 B20 B15 -63.31(17) . . . . ?
B22 B19 B20 B15 -100.89(16) . . . . ?
B14 B19 B20 B15 40.04(14) . . . . ?
B13 B19 B20 B21 63.15(18) . . . . ?
B18 B19 B20 B21 -0.30(18) . . . . ?
B22 B19 B20 B21 -37.88(14) . . . . ?
B14 B19 B20 B21 103.05(15) . . . . ?
C11 B16 B21 B15 38.26(13) . . . . ?
C12 B16 B21 B15 98.56(15) . . . . ?
B17 B16 B21 B15 136.97(15) . . . . ?
C11 B16 B21 B17 -98.71(15) . . . . ?
C12 B16 B21 B17 -38.41(13) . . . . ?
B15 B16 B21 B17 -136.97(15) . . . . ?
C11 B16 B21 B20 0.98(19) . . . . ?
C12 B16 B21 B20 61.27(18) . . . . ?
B17 B16 B21 B20 99.68(17) . . . . ?
B15 B16 B21 B20 -37.29(14) . . . . ?
C11 B16 B21 B22 -62.04(18) . . . . ?
C12 B16 B21 B22 -1.75(19) . . . . ?
B17 B16 B21 B22 36.66(14) . . . . ?
B15 B16 B21 B22 -100.31(16) . . . . ?
C11 B15 B21 B16 -39.21(13) . . . . ?
B20 B15 B21 B16 -138.52(15) . . . . ?
B14 B15 B21 B16 -103.32(15) . . . . ?
C11 B15 B21 B17 -0.74(19) . . . . ?
B20 B15 B21 B17 -100.06(16) . . . . ?
B16 B15 B21 B17 38.47(14) . . . . ?
B14 B15 B21 B17 -64.85(18) . . . . ?
C11 B15 B21 B20 99.31(15) . . . . ?
B16 B15 B21 B20 138.52(15) . . . . ?
B14 B15 B21 B20 35.21(14) . . . . ?
C11 B15 B21 B22 61.95(18) . . . . ?
B20 B15 B21 B22 -37.36(14) . . . . ?
B16 B15 B21 B22 101.16(16) . . . . ?
B14 B15 B21 B22 -2.16(19) . . . . ?
C12 B17 B21 B16 38.89(14) . . . . ?
B18 B17 B21 B16 100.81(16) . . . . ?
B22 B17 B21 B16 138.70(15) . . . . ?
C12 B17 B21 B15 0.1(2) . . . . ?
B18 B17 B21 B15 62.05(19) . . . . ?
B22 B17 B21 B15 99.94(16) . . . . ?
B16 B17 B21 B15 -38.76(14) . . . . ?
C12 B17 B21 B20 -63.18(18) . . . . ?
B18 B17 B21 B20 -1.25(19) . . . . ?
B22 B17 B21 B20 36.63(14) . . . . ?
B16 B17 B21 B20 -102.07(15) . . . . ?
C12 B17 B21 B22 -99.81(16) . . . . ?
B18 B17 B21 B22 -37.89(14) . . . . ?
B16 B17 B21 B22 -138.70(15) . . . . ?
B14 B20 B21 B16 1.3(2) . . . . ?
B22 B20 B21 B16 -100.15(16) . . . . ?
B15 B20 B21 B16 37.61(14) . . . . ?
B19 B20 B21 B16 -62.60(19) . . . . ?
B14 B20 B21 B15 -36.28(14) . . . . ?
B22 B20 B21 B15 -137.76(15) . . . . ?
B19 B20 B21 B15 -100.21(15) . . . . ?
B14 B20 B21 B17 64.88(18) . . . . ?
B22 B20 B21 B17 -36.60(14) . . . . ?
B15 B20 B21 B17 101.16(15) . . . . ?
B19 B20 B21 B17 0.95(19) . . . . ?
B14 B20 B21 B22 101.48(16) . . . . ?
B15 B20 B21 B22 137.76(15) . . . . ?
B19 B20 B21 B22 37.56(13) . . . . ?
C12 B17 B22 B18 -38.44(13) . . . . ?
B16 B17 B22 B18 -100.91(16) . . . . ?
B21 B17 B22 B18 -137.81(15) . . . . ?
C12 B17 B22 B20 62.34(18) . . . . ?
B18 B17 B22 B20 100.78(15) . . . . ?
B16 B17 B22 B20 -0.1(2) . . . . ?
B21 B17 B22 B20 -37.03(14) . . . . ?
C12 B17 B22 B19 -1.73(19) . . . . ?
B18 B17 B22 B19 36.71(14) . . . . ?
B16 B17 B22 B19 -64.20(18) . . . . ?
B21 B17 B22 B19 -101.10(16) . . . . ?
C12 B17 B22 B21 99.37(15) . . . . ?
B18 B17 B22 B21 137.81(15) . . . . ?
B16 B17 B22 B21 36.89(14) . . . . ?
C12 B18 B22 B17 38.34(13) . . . . ?
B19 B18 B22 B17 138.85(15) . . . . ?
B13 B18 B22 B17 101.06(16) . . . . ?
C12 B18 B22 B20 -62.51(18) . . . . ?
B17 B18 B22 B20 -100.85(16) . . . . ?
B19 B18 B22 B20 37.99(14) . . . . ?
B13 B18 B22 B20 0.2(2) . . . . ?
C12 B18 B22 B19 -100.50(15) . . . . ?
B17 B18 B22 B19 -138.85(15) . . . . ?
B13 B18 B22 B19 -37.79(14) . . . . ?
C12 B18 B22 B21 0.85(19) . . . . ?
B17 B18 B22 B21 -37.50(14) . . . . ?
B19 B18 B22 B21 101.35(16) . . . . ?
B13 B18 B22 B21 63.56(18) . . . . ?
B14 B20 B22 B17 -65.56(19) . . . . ?
B15 B20 B22 B17 -0.64(19) . . . . ?
B21 B20 B22 B17 36.93(14) . . . . ?
B19 B20 B22 B17 -100.94(16) . . . . ?
B14 B20 B22 B18 -2.2(2) . . . . ?
B15 B20 B22 B18 62.68(18) . . . . ?
B21 B20 B22 B18 100.25(16) . . . . ?
B19 B20 B22 B18 -37.62(14) . . . . ?
B14 B20 B22 B19 35.38(14) . . . . ?
B15 B20 B22 B19 100.30(15) . . . . ?
B21 B20 B22 B19 137.88(15) . . . . ?
B14 B20 B22 B21 -102.49(16) . . . . ?
B15 B20 B22 B21 -37.58(13) . . . . ?
B19 B20 B22 B21 -137.88(15) . . . . ?
B13 B19 B22 B17 1.27(19) . . . . ?
B18 B19 B22 B17 -36.77(14) . . . . ?
B14 B19 B22 B17 66.09(18) . . . . ?
B20 B19 B22 B17 101.01(16) . . . . ?
B13 B19 B22 B18 38.04(13) . . . . ?
B14 B19 B22 B18 102.86(15) . . . . ?
B20 B19 B22 B18 137.78(15) . . . . ?
B13 B19 B22 B20 -99.74(15) . . . . ?
B18 B19 B22 B20 -137.78(15) . . . . ?
B14 B19 B22 B20 -34.92(13) . . . . ?
B13 B19 B22 B21 -62.01(18) . . . . ?
B18 B19 B22 B21 -100.05(16) . . . . ?
B14 B19 B22 B21 2.81(19) . . . . ?
B20 B19 B22 B21 37.72(14) . . . . ?
B16 B21 B22 B17 -36.96(14) . . . . ?
B15 B21 B22 B17 -101.04(16) . . . . ?
B20 B21 B22 B17 -138.63(15) . . . . ?
B16 B21 B22 B18 0.57(19) . . . . ?
B15 B21 B22 B18 -63.50(18) . . . . ?
B17 B21 B22 B18 37.53(14) . . . . ?
B20 B21 B22 B18 -101.09(15) . . . . ?
B16 B21 B22 B20 101.67(16) . . . . ?
B15 B21 B22 B20 37.59(14) . . . . ?
B17 B21 B22 B20 138.63(15) . . . . ?
B16 B21 B22 B19 63.69(18) . . . . ?
B15 B21 B22 B19 -0.38(19) . . . . ?
B17 B21 B22 B19 100.65(16) . . . . ?
B20 B21 B22 B19 -37.97(14) . . . . ?
B21 B15 C11 C12 1.12(19) . . . . ?
B20 B15 C11 C12 63.88(17) . . . . ?
B16 B15 C11 C12 -38.12(14) . . . . ?
B14 B15 C11 C12 104.62(14) . . . . ?
B21 B15 C11 B13 -66.66(18) . . . . ?
B20 B15 C11 B13 -3.91(19) . . . . ?
B16 B15 C11 B13 -105.90(15) . . . . ?
B14 B15 C11 B13 36.83(14) . . . . ?
B21 B15 C11 B16 39.24(14) . . . . ?
B20 B15 C11 B16 101.99(15) . . . . ?
B14 B15 C11 B16 142.73(14) . . . . ?
B21 B15 C11 B14 -103.50(15) . . . . ?
B20 B15 C11 B14 -40.74(13) . . . . ?
B16 B15 C11 B14 -142.73(14) . . . . ?
B21 B15 C11 S2 148.80(14) . . . . ?
B20 B15 C11 S2 -148.45(13) . . . . ?
B16 B15 C11 S2 109.56(16) . . . . ?
B14 B15 C11 S2 -107.70(15) . . . . ?
B19 B13 C11 C12 -98.76(14) . . . . ?
B18 B13 C11 C12 -36.32(12) . . . . ?
B14 B13 C11 C12 -139.66(13) . . . . ?
C12 B13 C11 B15 102.79(15) . . . . ?
B19 B13 C11 B15 4.03(19) . . . . ?
B18 B13 C11 B15 66.46(17) . . . . ?
B14 B13 C11 B15 -36.87(14) . . . . ?
C12 B13 C11 B16 33.04(14) . . . . ?
B19 B13 C11 B16 -65.73(18) . . . . ?
B18 B13 C11 B16 -3.29(19) . . . . ?
B14 B13 C11 B16 -106.62(15) . . . . ?
C12 B13 C11 B14 139.66(13) . . . . ?
B19 B13 C11 B14 40.90(13) . . . . ?
B18 B13 C11 B14 103.33(15) . . . . ?
C12 B13 C11 S2 -107.81(13) . . . . ?
B19 B13 C11 S2 153.42(12) . . . . ?
B18 B13 C11 S2 -144.14(12) . . . . ?
B14 B13 C11 S2 112.53(13) . . . . ?
B21 B16 C11 C12 99.66(15) . . . . ?
B17 B16 C11 C12 37.17(13) . . . . ?
B15 B16 C11 C12 139.01(14) . . . . ?
C12 B16 C11 B15 -139.01(14) . . . . ?
B21 B16 C11 B15 -39.35(14) . . . . ?
B17 B16 C11 B15 -101.84(16) . . . . ?
C12 B16 C11 B13 -33.36(14) . . . . ?
B21 B16 C11 B13 66.30(18) . . . . ?
B17 B16 C11 B13 3.81(19) . . . . ?
B15 B16 C11 B13 105.65(16) . . . . ?
C12 B16 C11 B14 -102.72(15) . . . . ?
B21 B16 C11 B14 -3.06(19) . . . . ?
B17 B16 C11 B14 -65.55(18) . . . . ?
B15 B16 C11 B14 36.29(14) . . . . ?
C12 B16 C11 S2 103.84(14) . . . . ?
B21 B16 C11 S2 -156.50(13) . . . . ?
B17 B16 C11 S2 141.01(13) . . . . ?
B15 B16 C11 S2 -117.15(15) . . . . ?
O2 B14 C11 C12 143.59(15) . . . . ?
B20 B14 C11 C12 -63.41(16) . . . . ?
B19 B14 C11 C12 -1.39(17) . . . . ?
B15 B14 C11 C12 -103.68(15) . . . . ?
B13 B14 C11 C12 38.10(13) . . . . ?
O2 B14 C11 B15 -112.73(18) . . . . ?
B20 B14 C11 B15 40.27(13) . . . . ?
B19 B14 C11 B15 102.28(14) . . . . ?
B13 B14 C11 B15 141.78(14) . . . . ?
O2 B14 C11 B13 105.49(18) . . . . ?
B20 B14 C11 B13 -101.51(14) . . . . ?
B19 B14 C11 B13 -39.50(12) . . . . ?
B15 B14 C11 B13 -141.78(14) . . . . ?
O2 B14 C11 B16 -149.22(16) . . . . ?
B20 B14 C11 B16 3.78(18) . . . . ?
B19 B14 C11 B16 65.80(17) . . . . ?
B15 B14 C11 B16 -36.49(14) . . . . ?
B13 B14 C11 B16 105.29(15) . . . . ?
O2 B14 C11 S2 4.6(2) . . . . ?
B20 B14 C11 S2 157.58(12) . . . . ?
B19 B14 C11 S2 -140.41(12) . . . . ?
B15 B14 C11 S2 117.31(14) . . . . ?
B13 B14 C11 S2 -100.91(14) . . . . ?
C13 S2 C11 C12 132.04(12) . . . . ?
C13 S2 C11 B15 -14.65(17) . . . . ?
C13 S2 C11 B13 -159.78(12) . . . . ?
C13 S2 C11 B16 62.20(15) . . . . ?
C13 S2 C11 B14 -90.10(14) . . . . ?
B15 C11 C12 B17 -1.09(19) . . . . ?
B13 C11 C12 B17 105.24(15) . . . . ?
B16 C11 C12 B17 -40.06(14) . . . . ?
B14 C11 C12 B17 66.93(17) . . . . ?
S2 C11 C12 B17 -152.33(13) . . . . ?
B15 C11 C12 B18 -67.45(17) . . . . ?
B13 C11 C12 B18 38.87(13) . . . . ?
B16 C11 C12 B18 -106.42(15) . . . . ?
B14 C11 C12 B18 0.57(18) . . . . ?
S2 C11 C12 B18 141.31(12) . . . . ?
B15 C11 C12 B16 38.97(14) . . . . ?
B13 C11 C12 B16 145.29(14) . . . . ?
B14 C11 C12 B16 106.99(15) . . . . ?
S2 C11 C12 B16 -112.27(14) . . . . ?
B15 C11 C12 B13 -106.33(15) . . . . ?
B16 C11 C12 B13 -145.29(14) . . . . ?
B14 C11 C12 B13 -38.30(13) . . . . ?
S2 C11 C12 B13 102.44(13) . . . . ?
B15 C11 C12 Si2 146.68(13) . . . . ?
B13 C11 C12 Si2 -106.99(14) . . . . ?
B16 C11 C12 Si2 107.72(15) . . . . ?
B14 C11 C12 Si2 -145.29(12) . . . . ?
S2 C11 C12 Si2 -4.55(18) . . . . ?
B18 B17 C12 C11 -101.89(15) . . . . ?
B22 B17 C12 C11 -62.90(18) . . . . ?
B16 B17 C12 C11 39.52(14) . . . . ?
B21 B17 C12 C11 0.56(19) . . . . ?
B22 B17 C12 B18 38.99(14) . . . . ?
B16 B17 C12 B18 141.41(15) . . . . ?
B21 B17 C12 B18 102.44(16) . . . . ?
B18 B17 C12 B16 -141.41(15) . . . . ?
B22 B17 C12 B16 -102.42(16) . . . . ?
B21 B17 C12 B16 -38.96(14) . . . . ?
B18 B17 C12 B13 -37.38(14) . . . . ?
B22 B17 C12 B13 1.6(2) . . . . ?
B16 B17 C12 B13 104.02(15) . . . . ?
B21 B17 C12 B13 65.06(18) . . . . ?
B18 B17 C12 Si2 109.45(15) . . . . ?
B22 B17 C12 Si2 148.43(13) . . . . ?
B16 B17 C12 Si2 -109.15(15) . . . . ?
B21 B17 C12 Si2 -148.11(13) . . . . ?
B17 B18 C12 C11 102.54(15) . . . . ?
B19 B18 C12 C11 0.55(18) . . . . ?
B22 B18 C12 C11 63.64(17) . . . . ?
B13 B18 C12 C11 -37.96(13) . . . . ?
B19 B18 C12 B17 -101.99(16) . . . . ?
B22 B18 C12 B17 -38.89(14) . . . . ?
B13 B18 C12 B17 -140.50(15) . . . . ?
B17 B18 C12 B16 36.83(15) . . . . ?
B19 B18 C12 B16 -65.16(18) . . . . ?
B22 B18 C12 B16 -2.06(19) . . . . ?
B13 B18 C12 B16 -103.67(15) . . . . ?
B17 B18 C12 B13 140.50(15) . . . . ?
B19 B18 C12 B13 38.51(13) . . . . ?
B22 B18 C12 B13 101.61(15) . . . . ?
B17 B18 C12 Si2 -110.41(14) . . . . ?
B19 B18 C12 Si2 147.60(12) . . . . ?
B22 B18 C12 Si2 -149.31(12) . . . . ?
B13 B18 C12 Si2 109.09(14) . . . . ?
B21 B16 C12 C11 -97.38(15) . . . . ?
B17 B16 C12 C11 -136.66(15) . . . . ?
B15 B16 C12 C11 -35.02(12) . . . . ?
C11 B16 C12 B17 136.66(15) . . . . ?
B21 B16 C12 B17 39.28(14) . . . . ?
B15 B16 C12 B17 101.64(16) . . . . ?
C11 B16 C12 B18 99.80(15) . . . . ?
B21 B16 C12 B18 2.42(19) . . . . ?
B17 B16 C12 B18 -36.87(15) . . . . ?
B15 B16 C12 B18 64.77(17) . . . . ?
C11 B16 C12 B13 32.10(13) . . . . ?
B21 B16 C12 B13 -65.28(17) . . . . ?
B17 B16 C12 B13 -104.57(16) . . . . ?
B15 B16 C12 B13 -2.92(18) . . . . ?
C11 B16 C12 Si2 -112.88(14) . . . . ?
B21 B16 C12 Si2 149.74(12) . . . . ?
B17 B16 C12 Si2 110.45(14) . . . . ?
B15 B16 C12 Si2 -147.91(12) . . . . ?
B19 B13 C12 C11 99.43(14) . . . . ?
B18 B13 C12 C11 137.76(14) . . . . ?
B14 B13 C12 C11 36.55(12) . . . . ?
C11 B13 C12 B17 -100.25(15) . . . . ?
B19 B13 C12 B17 -0.83(18) . . . . ?
B18 B13 C12 B17 37.51(14) . . . . ?
B14 B13 C12 B17 -63.71(18) . . . . ?
C11 B13 C12 B18 -137.76(14) . . . . ?
B19 B13 C12 B18 -38.33(13) . . . . ?
B14 B13 C12 B18 -101.21(15) . . . . ?
C11 B13 C12 B16 -32.49(13) . . . . ?
B19 B13 C12 B16 66.94(17) . . . . ?
B18 B13 C12 B16 105.27(15) . . . . ?
B14 B13 C12 B16 4.06(18) . . . . ?
C11 B13 C12 Si2 112.56(14) . . . . ?
B19 B13 C12 Si2 -148.02(12) . . . . ?
B18 B13 C12 Si2 -109.68(14) . . . . ?
B14 B13 C12 Si2 149.10(12) . . . . ?
C17 N2 C13 C14 -2.7(3) . . . . ?
C17 N2 C13 S2 -178.99(17) . . . . ?
C11 S2 C13 N2 -65.14(17) . . . . ?
C11 S2 C13 C14 118.30(15) . . . . ?
N2 C13 C14 C15 0.6(3) . . . . ?
S2 C13 C14 C15 176.94(16) . . . . ?
C13 C14 C15 C16 1.5(3) . . . . ?
C14 C15 C16 C17 -1.4(3) . . . . ?
C13 N2 C17 C16 2.9(4) . . . . ?
C15 C16 C17 N2 -0.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N1 0.843(17) 1.858(17) 2.689(2) 168(3) .
O2 H2 O1 0.812(17) 1.940(17) 2.7463(18) 172(3) .

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_mo_90504a
_database_code_depnum_ccdc_archive 'CCDC 2039185'
loop_
_audit_author_name
_audit_author_address
'Shu-ting Guo'
;Fudan University
China
;
_audit_update_record             
;
2020-10-18 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;
_audit_creation_date             2019-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H31 B10 Cl Ir N S'
_chemical_formula_sum            'C18 H31 B10 Cl Ir N S'
_chemical_formula_weight         629.25
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.183(2)
_cell_length_b                   15.932(2)
_cell_length_c                   19.224(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4956.5(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6116
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.663
_shelx_estimated_absorpt_T_min   0.433
_exptl_absorpt_coefficient_mu    5.588
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1257 before and 0.0723 after correction. The Ratio of minimum to maximum transmission is 0.6334. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26427
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.770
_diffrn_reflns_theta_min         2.083
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3550
_reflns_number_total             5285
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.457
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.034
_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)+(0.0377P)²+7.8439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0948
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4A), C5(H5), C6(H6A), C7(H7A)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
2.c Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11), B12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ir1 Ir 0.12468(2) 0.36753(2) 0.20259(2) 0.02657(9) Uani 1 1 d . . . . .
Cl1 Cl 0.25055(9) 0.36903(10) 0.26927(10) 0.0417(4) Uani 1 1 d . . . . .
S1 S 0.09023(10) 0.22498(10) 0.06232(9) 0.0409(4) Uani 1 1 d . . . . .
N1 N 0.1341(3) 0.2351(3) 0.1997(2) 0.0286(10) Uani 1 1 d . . . . .
C1 C 0.1736(4) 0.2968(4) 0.0484(3) 0.0370(15) Uani 1 1 d . . . . .
C2 C 0.2577(4) 0.2626(4) 0.0010(4) 0.0431(16) Uani 1 1 d . . . . .
B3 B 0.1857(6) 0.3258(5) -0.0383(4) 0.051(2) Uani 1 1 d . . . . .
H3 H 0.145547 0.304075 -0.080854 0.061 Uiso 1 1 calc R . . . .
B4 B 0.1493(5) 0.3966(5) 0.0276(4) 0.0429(19) Uani 1 1 d . . . . .
H4 H 0.086153 0.421973 0.026152 0.051 Uiso 1 1 calc R . . . .
B5 B 0.1951(4) 0.3724(4) 0.1106(4) 0.0291(14) Uani 1 1 d . . . . .
B6 B 0.2642(4) 0.2840(4) 0.0897(4) 0.0339(16) Uani 1 1 d . . . . .
H6 H 0.275618 0.235121 0.128927 0.041 Uiso 1 1 calc R . . . .
B7 B 0.3410(5) 0.3146(5) 0.0298(5) 0.049(2) Uani 1 1 d . . . . .
H7 H 0.403210 0.286876 0.031044 0.059 Uiso 1 1 calc R . . . .
B8 B 0.2914(6) 0.3423(5) -0.0508(5) 0.052(2) Uani 1 1 d . . . . .
H8 H 0.320725 0.333599 -0.101876 0.062 Uiso 1 1 calc R . . . .
B9 B 0.2267(6) 0.4278(5) -0.0342(4) 0.053(2) Uani 1 1 d . . . . .
H9 H 0.214432 0.474816 -0.074881 0.064 Uiso 1 1 calc R . . . .
B10 B 0.2349(5) 0.4557(4) 0.0561(4) 0.0450(19) Uani 1 1 d . . . . .
H10 H 0.228814 0.521253 0.073333 0.054 Uiso 1 1 calc R . . . .
B11 B 0.3058(5) 0.3852(4) 0.0952(5) 0.0409(18) Uani 1 1 d . . . . .
H11 H 0.346136 0.404096 0.138505 0.049 Uiso 1 1 calc R . . . .
B12 B 0.3228(6) 0.4211(5) 0.0093(5) 0.056(2) Uani 1 1 d . . . . .
H12 H 0.374038 0.464109 -0.002587 0.067 Uiso 1 1 calc R . . . .
C3 C 0.1150(3) 0.1838(4) 0.1455(3) 0.0303(13) Uani 1 1 d . . . . .
C4 C 0.1116(4) 0.0972(4) 0.1529(4) 0.0456(17) Uani 1 1 d . . . . .
H4A H 0.098590 0.063735 0.114811 0.055 Uiso 1 1 calc R . . . .
C5 C 0.1272(4) 0.0611(4) 0.2161(4) 0.0525(19) Uani 1 1 d . . . . .
H5 H 0.123835 0.003232 0.221705 0.063 Uiso 1 1 calc R . . . .
C6 C 0.1479(4) 0.1117(4) 0.2707(4) 0.0477(17) Uani 1 1 d . . . . .
H6A H 0.159325 0.088702 0.314105 0.057 Uiso 1 1 calc R . . . .
C7 C 0.1517(4) 0.1976(4) 0.2607(4) 0.0381(15) Uani 1 1 d . . . . .
H7A H 0.167142 0.231267 0.298090 0.046 Uiso 1 1 calc R . . . .
C8 C 0.2614(5) 0.1728(4) -0.0219(4) 0.0520(18) Uani 1 1 d . . . . .
H8A H 0.262190 0.170284 -0.071791 0.078 Uiso 1 1 calc GR . . . .
H8B H 0.213750 0.143409 -0.004774 0.078 Uiso 1 1 calc GR . . . .
H8C H 0.310549 0.147104 -0.003792 0.078 Uiso 1 1 calc GR . . . .
C9 C -0.0039(4) 0.3627(4) 0.2483(4) 0.0344(16) Uani 1 1 d . . . . .
C10 C 0.0450(4) 0.4114(4) 0.2939(3) 0.0382(15) Uani 1 1 d . . . . .
C11 C 0.0777(4) 0.4796(4) 0.2535(4) 0.0410(17) Uani 1 1 d . . . . .
C12 C 0.0446(4) 0.4760(4) 0.1857(4) 0.0408(16) Uani 1 1 d . . . . .
C13 C -0.0031(4) 0.4002(4) 0.1797(4) 0.0410(16) Uani 1 1 d . . . . .
C14 C -0.0477(4) 0.2818(5) 0.2656(5) 0.062(2) Uani 1 1 d . . . . .
H14A H -0.026163 0.259629 0.308390 0.092 Uiso 1 1 calc GR . . . .
H14B H -0.039018 0.241964 0.228900 0.092 Uiso 1 1 calc GR . . . .
H14C H -0.105802 0.292336 0.270694 0.092 Uiso 1 1 calc GR . . . .
C15 C 0.0605(5) 0.3959(6) 0.3692(4) 0.065(2) Uani 1 1 d . . . . .
H15A H 0.040023 0.341334 0.381580 0.097 Uiso 1 1 calc GR . . . .
H15B H 0.032668 0.437824 0.396299 0.097 Uiso 1 1 calc GR . . . .
H15C H 0.118793 0.398459 0.378147 0.097 Uiso 1 1 calc GR . . . .
C16 C 0.1291(5) 0.5504(5) 0.2829(5) 0.066(2) Uani 1 1 d . . . . .
H16A H 0.143135 0.588831 0.246266 0.100 Uiso 1 1 calc GR . . . .
H16B H 0.178687 0.528022 0.302963 0.100 Uiso 1 1 calc GR . . . .
H16C H 0.097990 0.579350 0.317989 0.100 Uiso 1 1 calc GR . . . .
C17 C 0.0486(5) 0.5452(5) 0.1318(4) 0.066(2) Uani 1 1 d . . . . .
H17A H 0.008991 0.587982 0.143041 0.099 Uiso 1 1 calc GR . . . .
H17B H 0.036263 0.522429 0.086727 0.099 Uiso 1 1 calc GR . . . .
H17C H 0.103051 0.569135 0.131346 0.099 Uiso 1 1 calc GR . . . .
C18 C -0.0597(4) 0.3775(5) 0.1212(4) 0.061(2) Uani 1 1 d . . . . .
H18A H -0.066120 0.317640 0.119425 0.092 Uiso 1 1 calc GR . . . .
H18B H -0.036699 0.397035 0.078109 0.092 Uiso 1 1 calc GR . . . .
H18C H -0.112607 0.403267 0.128511 0.092 Uiso 1 1 calc GR . . . .


_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
Ir1 Cl1 2.4067(16) . ?
Ir1 N1 2.117(5) . ?
Ir1 B5 2.105(7) . ?
Ir1 C9 2.260(6) . ?
Ir1 C10 2.288(6) . ?
Ir1 C11 2.174(6) . ?
Ir1 C12 2.185(6) . ?
Ir1 C13 2.177(6) . ?
S1 C1 1.788(6) . ?
S1 C3 1.774(6) . ?
N1 C3 1.359(7) . ?
N1 C7 1.347(8) . ?
C1 C2 1.727(9) . ?
C1 B3 1.742(10) . ?
C1 B4 1.686(10) . ?
C1 B5 1.734(9) . ?
C1 B6 1.679(9) . ?
C2 B3 1.716(11) . ?
C2 B6 1.743(10) . ?
C2 B7 1.675(11) . ?
C2 B8 1.703(10) . ?
C2 C8 1.499(9) . ?
B3 B4 1.795(11) . ?
B3 B8 1.747(12) . ?
B3 B9 1.758(11) . ?
B4 B5 1.801(10) . ?
B4 B9 1.797(12) . ?
B4 B10 1.763(11) . ?
B5 B6 1.843(9) . ?
B5 B10 1.810(10) . ?
B5 B11 1.827(10) . ?
B6 B7 1.762(10) . ?
B6 B11 1.751(9) . ?
B7 B8 1.800(13) . ?
B7 B11 1.780(11) . ?
B7 B12 1.767(12) . ?
B8 B9 1.747(12) . ?
B8 B12 1.780(12) . ?
B9 B10 1.797(12) . ?
B9 B12 1.769(13) . ?
B10 B11 1.772(11) . ?
B10 B12 1.770(12) . ?
B11 B12 1.768(12) . ?
C3 C4 1.387(9) . ?
C4 C5 1.368(10) . ?
C5 C6 1.366(10) . ?
C6 C7 1.384(9) . ?
C9 C10 1.413(8) . ?
C9 C13 1.447(10) . ?
C9 C14 1.509(9) . ?
C10 C11 1.437(9) . ?
C10 C15 1.489(9) . ?
C11 C12 1.410(9) . ?
C11 C16 1.510(9) . ?
C12 C13 1.439(9) . ?
C12 C17 1.515(10) . ?
C13 C18 1.494(9) . ?

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
N1 Ir1 Cl1 87.88(13) . . ?
N1 Ir1 C9 92.46(19) . . ?
N1 Ir1 C10 111.4(2) . . ?
N1 Ir1 C11 148.9(2) . . ?
N1 Ir1 C12 145.9(2) . . ?
N1 Ir1 C13 107.5(2) . . ?
B5 Ir1 Cl1 89.35(18) . . ?
B5 Ir1 N1 88.6(2) . . ?
B5 Ir1 C9 145.7(2) . . ?
B5 Ir1 C10 159.8(2) . . ?
B5 Ir1 C11 122.5(3) . . ?
B5 Ir1 C12 99.6(2) . . ?
B5 Ir1 C13 109.6(3) . . ?
C9 Ir1 Cl1 124.93(17) . . ?
C9 Ir1 C10 36.2(2) . . ?
C10 Ir1 Cl1 93.76(16) . . ?
C11 Ir1 Cl1 92.75(17) . . ?
C11 Ir1 C9 62.0(2) . . ?
C11 Ir1 C10 37.5(2) . . ?
C11 Ir1 C12 37.7(2) . . ?
C11 Ir1 C13 64.1(2) . . ?
C12 Ir1 Cl1 124.96(18) . . ?
C12 Ir1 C9 62.5(2) . . ?
C12 Ir1 C10 62.5(2) . . ?
C13 Ir1 Cl1 155.39(18) . . ?
C13 Ir1 C9 38.0(2) . . ?
C13 Ir1 C10 63.0(2) . . ?
C13 Ir1 C12 38.5(2) . . ?
C3 S1 C1 101.6(3) . . ?
C3 N1 Ir1 127.1(4) . . ?
C7 N1 Ir1 115.7(4) . . ?
C7 N1 C3 116.7(5) . . ?
C2 C1 S1 118.2(4) . . ?
C2 C1 B3 59.3(4) . . ?
C2 C1 B5 115.1(5) . . ?
B3 C1 S1 113.4(5) . . ?
B4 C1 S1 117.6(5) . . ?
B4 C1 C2 110.8(5) . . ?
B4 C1 B3 63.1(4) . . ?
B4 C1 B5 63.6(4) . . ?
B5 C1 S1 119.6(4) . . ?
B5 C1 B3 116.9(5) . . ?
B6 C1 S1 120.7(4) . . ?
B6 C1 C2 61.5(4) . . ?
B6 C1 B3 112.7(5) . . ?
B6 C1 B4 115.4(5) . . ?
B6 C1 B5 65.3(4) . . ?
C1 C2 B6 57.9(4) . . ?
B3 C2 C1 60.8(4) . . ?
B3 C2 B6 110.9(5) . . ?
B7 C2 C1 107.7(5) . . ?
B7 C2 B3 113.7(6) . . ?
B7 C2 B6 62.0(4) . . ?
B7 C2 B8 64.4(5) . . ?
B8 C2 C1 109.0(5) . . ?
B8 C2 B3 61.5(5) . . ?
B8 C2 B6 114.0(5) . . ?
C8 C2 C1 119.1(5) . . ?
C8 C2 B3 117.3(6) . . ?
C8 C2 B6 118.1(5) . . ?
C8 C2 B7 122.5(6) . . ?
C8 C2 B8 121.9(6) . . ?
C1 B3 B4 56.9(4) . . ?
C1 B3 B8 106.3(6) . . ?
C1 B3 B9 104.2(6) . . ?
C2 B3 C1 59.9(4) . . ?
C2 B3 B4 106.3(6) . . ?
C2 B3 B8 58.9(5) . . ?
C2 B3 B9 105.4(6) . . ?
B8 B3 B4 108.8(6) . . ?
B8 B3 B9 59.8(5) . . ?
B9 B3 B4 60.8(5) . . ?
C1 B4 B3 59.9(4) . . ?
C1 B4 B5 59.5(4) . . ?
C1 B4 B9 104.9(6) . . ?
C1 B4 B10 104.3(5) . . ?
B3 B4 B5 110.9(5) . . ?
B3 B4 B9 58.6(5) . . ?
B9 B4 B5 111.0(6) . . ?
B10 B4 B3 107.3(6) . . ?
B10 B4 B5 61.0(4) . . ?
B10 B4 B9 60.6(5) . . ?
C1 B5 Ir1 116.4(4) . . ?
C1 B5 B4 56.9(4) . . ?
C1 B5 B6 55.9(4) . . ?
C1 B5 B10 100.5(5) . . ?
C1 B5 B11 99.4(5) . . ?
B4 B5 Ir1 122.0(4) . . ?
B4 B5 B6 102.6(5) . . ?
B4 B5 B10 58.4(4) . . ?
B4 B5 B11 103.6(5) . . ?
B6 B5 Ir1 118.9(4) . . ?
B10 B5 Ir1 135.0(4) . . ?
B10 B5 B6 102.6(5) . . ?
B10 B5 B11 58.3(4) . . ?
B11 B5 Ir1 132.2(5) . . ?
B11 B5 B6 57.0(4) . . ?
C1 B6 C2 60.6(4) . . ?
C1 B6 B5 58.8(4) . . ?
C1 B6 B7 105.9(5) . . ?
C1 B6 B11 104.7(5) . . ?
C2 B6 B5 109.1(5) . . ?
C2 B6 B7 57.1(4) . . ?
C2 B6 B11 105.2(5) . . ?
B7 B6 B5 111.1(5) . . ?
B11 B6 B5 61.1(4) . . ?
B11 B6 B7 60.9(4) . . ?
C2 B7 B6 60.9(4) . . ?
C2 B7 B8 58.5(5) . . ?
C2 B7 B11 106.8(5) . . ?
C2 B7 B12 105.5(6) . . ?
B6 B7 B8 108.4(6) . . ?
B6 B7 B11 59.2(4) . . ?
B6 B7 B12 107.1(6) . . ?
B11 B7 B8 108.0(6) . . ?
B12 B7 B8 59.9(5) . . ?
B12 B7 B11 59.8(5) . . ?
C2 B8 B3 59.6(4) . . ?
C2 B8 B7 57.1(4) . . ?
C2 B8 B9 106.5(6) . . ?
C2 B8 B12 103.8(6) . . ?
B3 B8 B7 106.3(6) . . ?
B3 B8 B12 107.3(6) . . ?
B9 B8 B3 60.4(5) . . ?
B9 B8 B7 107.6(6) . . ?
B9 B8 B12 60.2(5) . . ?
B12 B8 B7 59.1(5) . . ?
B3 B9 B4 60.6(5) . . ?
B3 B9 B10 107.4(5) . . ?
B3 B9 B12 107.3(6) . . ?
B4 B9 B10 58.7(4) . . ?
B8 B9 B3 59.8(5) . . ?
B8 B9 B4 108.7(5) . . ?
B8 B9 B10 108.9(6) . . ?
B8 B9 B12 60.8(5) . . ?
B12 B9 B4 106.4(6) . . ?
B12 B9 B10 59.5(5) . . ?
B4 B10 B5 60.5(4) . . ?
B4 B10 B9 60.6(5) . . ?
B4 B10 B11 107.5(5) . . ?
B4 B10 B12 107.9(6) . . ?
B9 B10 B5 110.6(5) . . ?
B11 B10 B5 61.3(4) . . ?
B11 B10 B9 107.5(6) . . ?
B12 B10 B5 110.6(5) . . ?
B12 B10 B9 59.5(5) . . ?
B12 B10 B11 59.9(5) . . ?
B6 B11 B5 62.0(4) . . ?
B6 B11 B7 59.9(4) . . ?
B6 B11 B10 108.0(5) . . ?
B6 B11 B12 107.5(6) . . ?
B7 B11 B5 111.0(5) . . ?
B10 B11 B5 60.4(4) . . ?
B10 B11 B7 108.0(6) . . ?
B12 B11 B5 109.9(6) . . ?
B12 B11 B7 59.7(5) . . ?
B12 B11 B10 60.0(5) . . ?
B7 B12 B8 61.0(5) . . ?
B7 B12 B9 108.1(6) . . ?
B7 B12 B10 108.6(6) . . ?
B7 B12 B11 60.5(5) . . ?
B9 B12 B8 59.0(5) . . ?
B9 B12 B10 61.0(5) . . ?
B10 B12 B8 108.7(6) . . ?
B11 B12 B8 109.5(5) . . ?
B11 B12 B9 109.0(6) . . ?
B11 B12 B10 60.1(5) . . ?
N1 C3 S1 121.3(4) . . ?
N1 C3 C4 121.9(6) . . ?
C4 C3 S1 116.8(5) . . ?
C5 C4 C3 120.1(6) . . ?
C6 C5 C4 118.7(7) . . ?
C5 C6 C7 119.3(7) . . ?
N1 C7 C6 123.3(7) . . ?
C10 C9 Ir1 73.0(3) . . ?
C10 C9 C13 109.5(6) . . ?
C10 C9 C14 126.5(7) . . ?
C13 C9 Ir1 67.9(3) . . ?
C13 C9 C14 123.9(6) . . ?
C14 C9 Ir1 123.2(4) . . ?
C9 C10 Ir1 70.8(4) . . ?
C9 C10 C11 106.6(6) . . ?
C9 C10 C15 127.4(7) . . ?
C11 C10 Ir1 67.0(3) . . ?
C11 C10 C15 126.0(6) . . ?
C15 C10 Ir1 126.9(4) . . ?
C10 C11 Ir1 75.6(3) . . ?
C10 C11 C16 124.5(7) . . ?
C12 C11 Ir1 71.5(3) . . ?
C12 C11 C10 109.2(6) . . ?
C12 C11 C16 125.7(7) . . ?
C16 C11 Ir1 126.1(5) . . ?
C11 C12 Ir1 70.7(3) . . ?
C11 C12 C13 108.2(6) . . ?
C11 C12 C17 126.0(6) . . ?
C13 C12 Ir1 70.5(3) . . ?
C13 C12 C17 125.4(7) . . ?
C17 C12 Ir1 130.7(5) . . ?
C9 C13 Ir1 74.1(3) . . ?
C9 C13 C18 125.5(6) . . ?
C12 C13 Ir1 71.0(3) . . ?
C12 C13 C9 106.1(6) . . ?
C12 C13 C18 126.3(7) . . ?
C18 C13 Ir1 132.6(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
Ir1 N1 C3 S1 8.2(6) . . . . ?
Ir1 N1 C3 C4 -169.9(4) . . . . ?
Ir1 N1 C7 C6 169.9(5) . . . . ?
Ir1 B5 B6 C1 103.9(5) . . . . ?
Ir1 B5 B6 C2 139.0(4) . . . . ?
Ir1 B5 B6 B7 -159.9(5) . . . . ?
Ir1 B5 B6 B11 -123.8(5) . . . . ?
Ir1 B5 B10 B4 -105.4(6) . . . . ?
Ir1 B5 B10 B9 -140.8(6) . . . . ?
Ir1 B5 B10 B11 119.9(6) . . . . ?
Ir1 B5 B10 B12 155.2(5) . . . . ?
Ir1 B5 B11 B6 100.9(6) . . . . ?
Ir1 B5 B11 B7 136.5(5) . . . . ?
Ir1 B5 B11 B10 -124.2(6) . . . . ?
Ir1 B5 B11 B12 -159.3(5) . . . . ?
Ir1 C9 C10 C11 57.6(4) . . . . ?
Ir1 C9 C10 C15 -122.2(6) . . . . ?
Ir1 C9 C13 C12 -64.2(4) . . . . ?
Ir1 C9 C13 C18 131.4(7) . . . . ?
Ir1 C10 C11 C12 64.2(4) . . . . ?
Ir1 C10 C11 C16 -124.1(6) . . . . ?
Ir1 C11 C12 C13 60.8(4) . . . . ?
Ir1 C11 C12 C17 -126.9(7) . . . . ?
Ir1 C12 C13 C9 66.3(4) . . . . ?
Ir1 C12 C13 C18 -129.4(7) . . . . ?
S1 C1 C2 B3 101.9(5) . . . . ?
S1 C1 C2 B6 -111.6(5) . . . . ?
S1 C1 C2 B7 -150.3(5) . . . . ?
S1 C1 C2 B8 141.4(5) . . . . ?
S1 C1 C2 C8 -4.9(8) . . . . ?
S1 C1 B3 C2 -109.9(5) . . . . ?
S1 C1 B3 B4 110.3(5) . . . . ?
S1 C1 B3 B8 -147.6(5) . . . . ?
S1 C1 B3 B9 150.2(5) . . . . ?
S1 C1 B4 B3 -103.8(6) . . . . ?
S1 C1 B4 B5 111.2(5) . . . . ?
S1 C1 B4 B9 -142.9(5) . . . . ?
S1 C1 B4 B10 154.3(5) . . . . ?
S1 C1 B5 Ir1 4.2(6) . . . . ?
S1 C1 B5 B4 -108.2(5) . . . . ?
S1 C1 B5 B6 112.7(5) . . . . ?
S1 C1 B5 B10 -149.2(5) . . . . ?
S1 C1 B5 B11 151.6(4) . . . . ?
S1 C1 B6 C2 107.6(5) . . . . ?
S1 C1 B6 B5 -111.0(5) . . . . ?
S1 C1 B6 B7 143.7(5) . . . . ?
S1 C1 B6 B11 -153.0(4) . . . . ?
S1 C3 C4 C5 -177.9(5) . . . . ?
N1 C3 C4 C5 0.3(9) . . . . ?
C1 S1 C3 N1 49.3(5) . . . . ?
C1 S1 C3 C4 -132.5(5) . . . . ?
C1 C2 B3 B4 34.3(5) . . . . ?
C1 C2 B3 B8 136.8(6) . . . . ?
C1 C2 B3 B9 97.7(6) . . . . ?
C1 C2 B6 B5 -34.4(4) . . . . ?
C1 C2 B6 B7 -137.6(5) . . . . ?
C1 C2 B6 B11 -98.5(5) . . . . ?
C1 C2 B7 B6 36.8(5) . . . . ?
C1 C2 B7 B8 -103.1(5) . . . . ?
C1 C2 B7 B11 -1.9(7) . . . . ?
C1 C2 B7 B12 -64.4(6) . . . . ?
C1 C2 B8 B3 -39.2(5) . . . . ?
C1 C2 B8 B7 101.0(6) . . . . ?
C1 C2 B8 B9 0.4(8) . . . . ?
C1 C2 B8 B12 63.0(7) . . . . ?
C1 B3 B4 B5 32.0(5) . . . . ?
C1 B3 B4 B9 134.5(6) . . . . ?
C1 B3 B4 B10 96.9(6) . . . . ?
C1 B3 B8 C2 38.1(5) . . . . ?
C1 B3 B8 B7 4.1(7) . . . . ?
C1 B3 B8 B9 -97.2(6) . . . . ?
C1 B3 B8 B12 -58.0(7) . . . . ?
C1 B3 B9 B4 -38.1(5) . . . . ?
C1 B3 B9 B8 100.9(6) . . . . ?
C1 B3 B9 B10 -1.3(8) . . . . ?
C1 B3 B9 B12 61.4(7) . . . . ?
C1 B4 B5 Ir1 -102.6(5) . . . . ?
C1 B4 B5 B6 33.7(4) . . . . ?
C1 B4 B5 B10 130.9(6) . . . . ?
C1 B4 B5 B11 92.4(5) . . . . ?
C1 B4 B9 B3 39.7(5) . . . . ?
C1 B4 B9 B8 2.9(8) . . . . ?
C1 B4 B9 B10 -98.3(6) . . . . ?
C1 B4 B9 B12 -61.2(6) . . . . ?
C1 B4 B10 B5 -42.3(5) . . . . ?
C1 B4 B10 B9 99.2(6) . . . . ?
C1 B4 B10 B11 -1.4(7) . . . . ?
C1 B4 B10 B12 61.8(7) . . . . ?
C1 B5 B6 C2 35.1(4) . . . . ?
C1 B5 B6 B7 96.3(6) . . . . ?
C1 B5 B6 B11 132.4(5) . . . . ?
C1 B5 B10 B4 40.1(5) . . . . ?
C1 B5 B10 B9 4.7(7) . . . . ?
C1 B5 B10 B11 -94.6(5) . . . . ?
C1 B5 B10 B12 -59.3(6) . . . . ?
C1 B5 B11 B6 -38.3(4) . . . . ?
C1 B5 B11 B7 -2.7(6) . . . . ?
C1 B5 B11 B10 96.6(5) . . . . ?
C1 B5 B11 B12 61.5(6) . . . . ?
C1 B6 B7 C2 -37.6(5) . . . . ?
C1 B6 B7 B8 -2.2(7) . . . . ?
C1 B6 B7 B11 98.2(5) . . . . ?
C1 B6 B7 B12 60.9(7) . . . . ?
C1 B6 B11 B5 40.8(5) . . . . ?
C1 B6 B11 B7 -100.3(6) . . . . ?
C1 B6 B11 B10 0.5(7) . . . . ?
C1 B6 B11 B12 -62.9(6) . . . . ?
C2 C1 B3 B4 -139.8(6) . . . . ?
C2 C1 B3 B8 -37.6(5) . . . . ?
C2 C1 B3 B9 -99.8(6) . . . . ?
C2 C1 B4 B3 36.4(5) . . . . ?
C2 C1 B4 B5 -108.6(5) . . . . ?
C2 C1 B4 B9 -2.6(7) . . . . ?
C2 C1 B4 B10 -65.5(6) . . . . ?
C2 C1 B5 Ir1 -145.7(4) . . . . ?
C2 C1 B5 B4 101.8(6) . . . . ?
C2 C1 B5 B6 -37.3(5) . . . . ?
C2 C1 B5 B10 60.9(6) . . . . ?
C2 C1 B5 B11 1.6(6) . . . . ?
C2 C1 B6 B5 141.4(5) . . . . ?
C2 C1 B6 B7 36.0(4) . . . . ?
C2 C1 B6 B11 99.4(5) . . . . ?
C2 B3 B4 C1 -35.6(5) . . . . ?
C2 B3 B4 B5 -3.6(7) . . . . ?
C2 B3 B4 B9 98.9(6) . . . . ?
C2 B3 B4 B10 61.3(7) . . . . ?
C2 B3 B8 B7 -34.0(5) . . . . ?
C2 B3 B8 B9 -135.3(6) . . . . ?
C2 B3 B8 B12 -96.1(6) . . . . ?
C2 B3 B9 B4 -100.3(6) . . . . ?
C2 B3 B9 B8 38.6(5) . . . . ?
C2 B3 B9 B10 -63.5(7) . . . . ?
C2 B3 B9 B12 -0.9(7) . . . . ?
C2 B6 B7 B8 35.4(5) . . . . ?
C2 B6 B7 B11 135.8(6) . . . . ?
C2 B6 B7 B12 98.5(6) . . . . ?
C2 B6 B11 B5 103.7(5) . . . . ?
C2 B6 B11 B7 -37.3(5) . . . . ?
C2 B6 B11 B10 63.4(6) . . . . ?
C2 B6 B11 B12 0.1(7) . . . . ?
C2 B7 B8 B3 35.1(5) . . . . ?
C2 B7 B8 B9 98.6(6) . . . . ?
C2 B7 B8 B12 135.8(6) . . . . ?
C2 B7 B11 B5 3.0(8) . . . . ?
C2 B7 B11 B6 39.5(5) . . . . ?
C2 B7 B11 B10 -61.3(7) . . . . ?
C2 B7 B11 B12 -98.4(7) . . . . ?
C2 B7 B12 B8 -38.1(5) . . . . ?
C2 B7 B12 B9 -1.3(8) . . . . ?
C2 B7 B12 B10 63.4(7) . . . . ?
C2 B7 B12 B11 100.7(6) . . . . ?
C2 B8 B9 B3 -39.2(5) . . . . ?
C2 B8 B9 B4 -2.1(8) . . . . ?
C2 B8 B9 B10 60.4(8) . . . . ?
C2 B8 B9 B12 96.7(7) . . . . ?
C2 B8 B12 B7 37.0(5) . . . . ?
C2 B8 B12 B9 -101.3(6) . . . . ?
C2 B8 B12 B10 -64.4(7) . . . . ?
C2 B8 B12 B11 -0.4(8) . . . . ?
B3 C1 C2 B6 146.5(5) . . . . ?
B3 C1 C2 B7 107.8(6) . . . . ?
B3 C1 C2 B8 39.5(6) . . . . ?
B3 C1 C2 C8 -106.8(7) . . . . ?
B3 C1 B4 B5 -145.0(6) . . . . ?
B3 C1 B4 B9 -39.1(5) . . . . ?
B3 C1 B4 B10 -101.9(6) . . . . ?
B3 C1 B5 Ir1 147.5(5) . . . . ?
B3 C1 B5 B4 35.0(6) . . . . ?
B3 C1 B5 B6 -104.1(6) . . . . ?
B3 C1 B5 B10 -5.9(7) . . . . ?
B3 C1 B5 B11 -65.2(6) . . . . ?
B3 C1 B6 C2 -31.0(5) . . . . ?
B3 C1 B6 B5 110.4(5) . . . . ?
B3 C1 B6 B7 5.1(6) . . . . ?
B3 C1 B6 B11 68.4(6) . . . . ?
B3 C2 B6 C1 31.1(5) . . . . ?
B3 C2 B6 B5 -3.3(7) . . . . ?
B3 C2 B6 B7 -106.6(6) . . . . ?
B3 C2 B6 B11 -67.5(6) . . . . ?
B3 C2 B7 B6 102.0(6) . . . . ?
B3 C2 B7 B8 -37.9(6) . . . . ?
B3 C2 B7 B11 63.3(7) . . . . ?
B3 C2 B7 B12 0.8(8) . . . . ?
B3 C2 B8 B7 140.2(6) . . . . ?
B3 C2 B8 B9 39.6(6) . . . . ?
B3 C2 B8 B12 102.2(7) . . . . ?
B3 B4 B5 Ir1 -134.8(5) . . . . ?
B3 B4 B5 C1 -32.1(5) . . . . ?
B3 B4 B5 B6 1.6(7) . . . . ?
B3 B4 B5 B10 98.8(6) . . . . ?
B3 B4 B5 B11 60.3(6) . . . . ?
B3 B4 B9 B8 -36.8(6) . . . . ?
B3 B4 B9 B10 -138.0(6) . . . . ?
B3 B4 B9 B12 -100.9(6) . . . . ?
B3 B4 B10 B5 -104.8(6) . . . . ?
B3 B4 B10 B9 36.7(5) . . . . ?
B3 B4 B10 B11 -63.9(7) . . . . ?
B3 B4 B10 B12 -0.7(7) . . . . ?
B3 B8 B9 B4 37.2(6) . . . . ?
B3 B8 B9 B10 99.6(6) . . . . ?
B3 B8 B9 B12 135.9(6) . . . . ?
B3 B8 B12 B7 99.1(6) . . . . ?
B3 B8 B12 B9 -39.3(6) . . . . ?
B3 B8 B12 B10 -2.4(8) . . . . ?
B3 B8 B12 B11 61.6(8) . . . . ?
B3 B9 B10 B4 -37.6(6) . . . . ?
B3 B9 B10 B5 -2.2(8) . . . . ?
B3 B9 B10 B11 63.0(7) . . . . ?
B3 B9 B10 B12 100.2(6) . . . . ?
B3 B9 B12 B7 1.3(8) . . . . ?
B3 B9 B12 B8 39.0(5) . . . . ?
B3 B9 B12 B10 -100.4(6) . . . . ?
B3 B9 B12 B11 -62.8(7) . . . . ?
B4 C1 C2 B3 -38.0(5) . . . . ?
B4 C1 C2 B6 108.4(5) . . . . ?
B4 C1 C2 B7 69.8(7) . . . . ?
B4 C1 C2 B8 1.5(7) . . . . ?
B4 C1 C2 C8 -144.8(6) . . . . ?
B4 C1 B3 C2 139.8(6) . . . . ?
B4 C1 B3 B8 102.1(6) . . . . ?
B4 C1 B3 B9 40.0(5) . . . . ?
B4 C1 B5 Ir1 112.5(5) . . . . ?
B4 C1 B5 B6 -139.1(5) . . . . ?
B4 C1 B5 B10 -40.9(5) . . . . ?
B4 C1 B5 B11 -100.2(5) . . . . ?
B4 C1 B6 C2 -100.9(6) . . . . ?
B4 C1 B6 B5 40.5(5) . . . . ?
B4 C1 B6 B7 -64.9(7) . . . . ?
B4 C1 B6 B11 -1.5(7) . . . . ?
B4 B3 B8 C2 98.0(6) . . . . ?
B4 B3 B8 B7 64.0(7) . . . . ?
B4 B3 B8 B9 -37.3(5) . . . . ?
B4 B3 B8 B12 1.9(8) . . . . ?
B4 B3 B9 B8 138.9(6) . . . . ?
B4 B3 B9 B10 36.8(6) . . . . ?
B4 B3 B9 B12 99.4(6) . . . . ?
B4 B5 B6 C1 -34.2(4) . . . . ?
B4 B5 B6 C2 0.9(6) . . . . ?
B4 B5 B6 B7 62.1(6) . . . . ?
B4 B5 B6 B11 98.2(5) . . . . ?
B4 B5 B10 B9 -35.5(5) . . . . ?
B4 B5 B10 B11 -134.7(6) . . . . ?
B4 B5 B10 B12 -99.4(6) . . . . ?
B4 B5 B11 B6 -96.4(5) . . . . ?
B4 B5 B11 B7 -60.8(6) . . . . ?
B4 B5 B11 B10 38.5(5) . . . . ?
B4 B5 B11 B12 3.4(6) . . . . ?
B4 B9 B10 B5 35.4(5) . . . . ?
B4 B9 B10 B11 100.7(6) . . . . ?
B4 B9 B10 B12 137.8(6) . . . . ?
B4 B9 B12 B7 65.0(7) . . . . ?
B4 B9 B12 B8 102.7(6) . . . . ?
B4 B9 B12 B10 -36.8(5) . . . . ?
B4 B9 B12 B11 0.8(7) . . . . ?
B4 B10 B11 B5 -40.5(5) . . . . ?
B4 B10 B11 B6 0.6(7) . . . . ?
B4 B10 B11 B7 63.9(7) . . . . ?
B4 B10 B11 B12 100.9(6) . . . . ?
B4 B10 B12 B7 -62.8(8) . . . . ?
B4 B10 B12 B8 1.9(8) . . . . ?
B4 B10 B12 B9 38.0(5) . . . . ?
B4 B10 B12 B11 -100.3(6) . . . . ?
B5 C1 C2 B3 -107.7(6) . . . . ?
B5 C1 C2 B6 38.8(5) . . . . ?
B5 C1 C2 B7 0.1(7) . . . . ?
B5 C1 C2 B8 -68.2(7) . . . . ?
B5 C1 C2 C8 145.5(6) . . . . ?
B5 C1 B3 C2 104.6(5) . . . . ?
B5 C1 B3 B4 -35.2(5) . . . . ?
B5 C1 B3 B8 67.0(7) . . . . ?
B5 C1 B3 B9 4.8(8) . . . . ?
B5 C1 B4 B3 145.0(6) . . . . ?
B5 C1 B4 B9 105.9(6) . . . . ?
B5 C1 B4 B10 43.1(5) . . . . ?
B5 C1 B6 C2 -141.4(5) . . . . ?
B5 C1 B6 B7 -105.3(5) . . . . ?
B5 C1 B6 B11 -42.0(5) . . . . ?
B5 B4 B9 B3 102.3(6) . . . . ?
B5 B4 B9 B8 65.5(7) . . . . ?
B5 B4 B9 B10 -35.7(5) . . . . ?
B5 B4 B9 B12 1.4(7) . . . . ?
B5 B4 B10 B9 141.5(5) . . . . ?
B5 B4 B10 B11 40.8(5) . . . . ?
B5 B4 B10 B12 104.0(6) . . . . ?
B5 B6 B7 C2 -99.7(5) . . . . ?
B5 B6 B7 B8 -64.3(7) . . . . ?
B5 B6 B7 B11 36.1(5) . . . . ?
B5 B6 B7 B12 -1.2(8) . . . . ?
B5 B6 B11 B7 -141.0(6) . . . . ?
B5 B6 B11 B10 -40.3(5) . . . . ?
B5 B6 B11 B12 -103.6(6) . . . . ?
B5 B10 B11 B6 41.1(5) . . . . ?
B5 B10 B11 B7 104.4(5) . . . . ?
B5 B10 B11 B12 141.3(6) . . . . ?
B5 B10 B12 B7 1.6(8) . . . . ?
B5 B10 B12 B8 66.4(8) . . . . ?
B5 B10 B12 B9 102.4(6) . . . . ?
B5 B10 B12 B11 -35.8(5) . . . . ?
B5 B11 B12 B7 -103.2(6) . . . . ?
B5 B11 B12 B8 -65.6(7) . . . . ?
B5 B11 B12 B9 -2.7(7) . . . . ?
B5 B11 B12 B10 35.3(5) . . . . ?
B6 C1 C2 B3 -146.5(5) . . . . ?
B6 C1 C2 B7 -38.7(5) . . . . ?
B6 C1 C2 B8 -107.0(6) . . . . ?
B6 C1 C2 C8 106.7(6) . . . . ?
B6 C1 B3 C2 31.8(5) . . . . ?
B6 C1 B3 B4 -108.0(5) . . . . ?
B6 C1 B3 B8 -5.9(7) . . . . ?
B6 C1 B3 B9 -68.1(7) . . . . ?
B6 C1 B4 B3 103.8(6) . . . . ?
B6 C1 B4 B5 -41.2(5) . . . . ?
B6 C1 B4 B9 64.7(7) . . . . ?
B6 C1 B4 B10 1.9(7) . . . . ?
B6 C1 B5 Ir1 -108.4(4) . . . . ?
B6 C1 B5 B4 139.1(5) . . . . ?
B6 C1 B5 B10 98.2(5) . . . . ?
B6 C1 B5 B11 38.9(4) . . . . ?
B6 C2 B3 C1 -30.1(5) . . . . ?
B6 C2 B3 B4 4.3(7) . . . . ?
B6 C2 B3 B8 106.8(6) . . . . ?
B6 C2 B3 B9 67.7(6) . . . . ?
B6 C2 B7 B8 -139.9(6) . . . . ?
B6 C2 B7 B11 -38.7(5) . . . . ?
B6 C2 B7 B12 -101.2(6) . . . . ?
B6 C2 B8 B3 -101.7(6) . . . . ?
B6 C2 B8 B7 38.5(5) . . . . ?
B6 C2 B8 B9 -62.1(7) . . . . ?
B6 C2 B8 B12 0.5(8) . . . . ?
B6 B5 B10 B4 97.2(5) . . . . ?
B6 B5 B10 B9 61.8(6) . . . . ?
B6 B5 B10 B11 -37.5(5) . . . . ?
B6 B5 B10 B12 -2.2(7) . . . . ?
B6 B5 B11 B7 35.6(5) . . . . ?
B6 B5 B11 B10 134.9(6) . . . . ?
B6 B5 B11 B12 99.8(6) . . . . ?
B6 B7 B8 C2 -36.4(5) . . . . ?
B6 B7 B8 B3 -1.2(7) . . . . ?
B6 B7 B8 B9 62.2(7) . . . . ?
B6 B7 B8 B12 99.5(6) . . . . ?
B6 B7 B11 B5 -36.5(5) . . . . ?
B6 B7 B11 B10 -100.8(6) . . . . ?
B6 B7 B11 B12 -137.9(6) . . . . ?
B6 B7 B12 B8 -101.8(6) . . . . ?
B6 B7 B12 B9 -65.0(7) . . . . ?
B6 B7 B12 B10 -0.3(8) . . . . ?
B6 B7 B12 B11 37.0(5) . . . . ?
B6 B11 B12 B7 -37.5(5) . . . . ?
B6 B11 B12 B8 0.2(8) . . . . ?
B6 B11 B12 B9 63.0(7) . . . . ?
B6 B11 B12 B10 101.1(6) . . . . ?
B7 C2 B3 C1 -97.7(6) . . . . ?
B7 C2 B3 B4 -63.4(7) . . . . ?
B7 C2 B3 B8 39.1(6) . . . . ?
B7 C2 B3 B9 0.0(8) . . . . ?
B7 C2 B6 C1 137.6(5) . . . . ?
B7 C2 B6 B5 103.2(5) . . . . ?
B7 C2 B6 B11 39.1(5) . . . . ?
B7 C2 B8 B3 -140.2(6) . . . . ?
B7 C2 B8 B9 -100.6(6) . . . . ?
B7 C2 B8 B12 -38.0(6) . . . . ?
B7 B6 B11 B5 141.0(6) . . . . ?
B7 B6 B11 B10 100.7(6) . . . . ?
B7 B6 B11 B12 37.4(6) . . . . ?
B7 B8 B9 B3 -99.2(6) . . . . ?
B7 B8 B9 B4 -62.0(7) . . . . ?
B7 B8 B9 B10 0.4(8) . . . . ?
B7 B8 B9 B12 36.8(6) . . . . ?
B7 B8 B12 B9 -138.4(6) . . . . ?
B7 B8 B12 B10 -101.5(6) . . . . ?
B7 B8 B12 B11 -37.4(6) . . . . ?
B7 B11 B12 B8 37.7(6) . . . . ?
B7 B11 B12 B9 100.5(6) . . . . ?
B7 B11 B12 B10 138.5(6) . . . . ?
B8 C2 B3 C1 -136.8(6) . . . . ?
B8 C2 B3 B4 -102.5(6) . . . . ?
B8 C2 B3 B9 -39.1(5) . . . . ?
B8 C2 B6 C1 98.1(6) . . . . ?
B8 C2 B6 B5 63.7(7) . . . . ?
B8 C2 B6 B7 -39.5(6) . . . . ?
B8 C2 B6 B11 -0.4(7) . . . . ?
B8 C2 B7 B6 139.9(6) . . . . ?
B8 C2 B7 B11 101.2(6) . . . . ?
B8 C2 B7 B12 38.7(6) . . . . ?
B8 B3 B4 C1 -97.6(6) . . . . ?
B8 B3 B4 B5 -65.7(7) . . . . ?
B8 B3 B4 B9 36.8(6) . . . . ?
B8 B3 B4 B10 -0.8(7) . . . . ?
B8 B3 B9 B4 -138.9(6) . . . . ?
B8 B3 B9 B10 -102.1(7) . . . . ?
B8 B3 B9 B12 -39.5(6) . . . . ?
B8 B7 B11 B5 64.7(7) . . . . ?
B8 B7 B11 B6 101.1(6) . . . . ?
B8 B7 B11 B10 0.3(7) . . . . ?
B8 B7 B11 B12 -36.8(6) . . . . ?
B8 B7 B12 B9 36.8(6) . . . . ?
B8 B7 B12 B10 101.5(7) . . . . ?
B8 B7 B12 B11 138.8(6) . . . . ?
B8 B9 B10 B4 -100.9(6) . . . . ?
B8 B9 B10 B5 -65.5(7) . . . . ?
B8 B9 B10 B11 -0.3(8) . . . . ?
B8 B9 B10 B12 36.9(6) . . . . ?
B8 B9 B12 B7 -37.7(5) . . . . ?
B8 B9 B12 B10 -139.4(6) . . . . ?
B8 B9 B12 B11 -101.8(6) . . . . ?
B9 B3 B4 C1 -134.5(6) . . . . ?
B9 B3 B4 B5 -102.5(6) . . . . ?
B9 B3 B4 B10 -37.6(5) . . . . ?
B9 B3 B8 C2 135.3(6) . . . . ?
B9 B3 B8 B7 101.3(6) . . . . ?
B9 B3 B8 B12 39.2(5) . . . . ?
B9 B4 B5 Ir1 162.0(4) . . . . ?
B9 B4 B5 C1 -95.3(6) . . . . ?
B9 B4 B5 B6 -61.6(6) . . . . ?
B9 B4 B5 B10 35.6(5) . . . . ?
B9 B4 B5 B11 -2.9(6) . . . . ?
B9 B4 B10 B5 -141.5(5) . . . . ?
B9 B4 B10 B11 -100.6(6) . . . . ?
B9 B4 B10 B12 -37.4(6) . . . . ?
B9 B8 B12 B7 138.4(6) . . . . ?
B9 B8 B12 B10 36.9(6) . . . . ?
B9 B8 B12 B11 100.9(7) . . . . ?
B9 B10 B11 B5 -104.4(6) . . . . ?
B9 B10 B11 B6 -63.3(7) . . . . ?
B9 B10 B11 B7 0.0(7) . . . . ?
B9 B10 B11 B12 37.0(5) . . . . ?
B9 B10 B12 B7 -100.8(7) . . . . ?
B9 B10 B12 B8 -36.0(6) . . . . ?
B9 B10 B12 B11 -138.3(6) . . . . ?
B10 B4 B5 Ir1 126.5(5) . . . . ?
B10 B4 B5 C1 -130.9(6) . . . . ?
B10 B4 B5 B6 -97.1(5) . . . . ?
B10 B4 B5 B11 -38.5(5) . . . . ?
B10 B4 B9 B3 138.0(6) . . . . ?
B10 B4 B9 B8 101.2(7) . . . . ?
B10 B4 B9 B12 37.1(5) . . . . ?
B10 B5 B6 C1 -94.2(5) . . . . ?
B10 B5 B6 C2 -59.1(6) . . . . ?
B10 B5 B6 B7 2.1(7) . . . . ?
B10 B5 B6 B11 38.1(5) . . . . ?
B10 B5 B11 B6 -134.9(6) . . . . ?
B10 B5 B11 B7 -99.3(6) . . . . ?
B10 B5 B11 B12 -35.1(5) . . . . ?
B10 B9 B12 B7 101.8(6) . . . . ?
B10 B9 B12 B8 139.4(6) . . . . ?
B10 B9 B12 B11 37.6(5) . . . . ?
B10 B11 B12 B7 -138.5(6) . . . . ?
B10 B11 B12 B8 -100.8(7) . . . . ?
B10 B11 B12 B9 -38.0(5) . . . . ?
B11 B5 B6 C1 -132.4(5) . . . . ?
B11 B5 B6 C2 -97.2(5) . . . . ?
B11 B5 B6 B7 -36.1(5) . . . . ?
B11 B5 B10 B4 134.7(6) . . . . ?
B11 B5 B10 B9 99.3(6) . . . . ?
B11 B5 B10 B12 35.3(6) . . . . ?
B11 B6 B7 C2 -135.8(6) . . . . ?
B11 B6 B7 B8 -100.5(6) . . . . ?
B11 B6 B7 B12 -37.3(6) . . . . ?
B11 B7 B8 C2 -99.0(6) . . . . ?
B11 B7 B8 B3 -63.9(7) . . . . ?
B11 B7 B8 B9 -0.5(7) . . . . ?
B11 B7 B8 B12 36.8(5) . . . . ?
B11 B7 B12 B8 -138.8(6) . . . . ?
B11 B7 B12 B9 -102.0(6) . . . . ?
B11 B7 B12 B10 -37.3(6) . . . . ?
B11 B10 B12 B7 37.5(6) . . . . ?
B11 B10 B12 B8 102.3(6) . . . . ?
B11 B10 B12 B9 138.3(6) . . . . ?
B12 B7 B8 C2 -135.8(6) . . . . ?
B12 B7 B8 B3 -100.7(6) . . . . ?
B12 B7 B8 B9 -37.2(6) . . . . ?
B12 B7 B11 B5 101.5(6) . . . . ?
B12 B7 B11 B6 137.9(6) . . . . ?
B12 B7 B11 B10 37.1(5) . . . . ?
B12 B8 B9 B3 -135.9(6) . . . . ?
B12 B8 B9 B4 -98.7(6) . . . . ?
B12 B8 B9 B10 -36.3(6) . . . . ?
B12 B9 B10 B4 -137.8(6) . . . . ?
B12 B9 B10 B5 -102.4(6) . . . . ?
B12 B9 B10 B11 -37.1(5) . . . . ?
B12 B10 B11 B5 -141.3(6) . . . . ?
B12 B10 B11 B6 -100.3(6) . . . . ?
B12 B10 B11 B7 -37.0(5) . . . . ?
C3 S1 C1 C2 95.7(5) . . . . ?
C3 S1 C1 B3 162.2(4) . . . . ?
C3 S1 C1 B4 -127.0(5) . . . . ?
C3 S1 C1 B5 -53.3(5) . . . . ?
C3 S1 C1 B6 23.9(5) . . . . ?
C3 N1 C7 C6 -2.6(9) . . . . ?
C3 C4 C5 C6 -1.4(10) . . . . ?
C4 C5 C6 C7 0.6(11) . . . . ?
C5 C6 C7 N1 1.5(10) . . . . ?
C7 N1 C3 S1 179.7(4) . . . . ?
C7 N1 C3 C4 1.6(8) . . . . ?
C8 C2 B3 C1 109.8(6) . . . . ?
C8 C2 B3 B4 144.1(6) . . . . ?
C8 C2 B3 B8 -113.4(7) . . . . ?
C8 C2 B3 B9 -152.4(6) . . . . ?
C8 C2 B6 C1 -108.4(6) . . . . ?
C8 C2 B6 B5 -142.8(6) . . . . ?
C8 C2 B6 B7 113.9(7) . . . . ?
C8 C2 B6 B11 153.1(6) . . . . ?
C8 C2 B7 B6 -107.2(7) . . . . ?
C8 C2 B7 B8 112.9(7) . . . . ?
C8 C2 B7 B11 -145.9(6) . . . . ?
C8 C2 B7 B12 151.6(6) . . . . ?
C8 C2 B8 B3 106.0(8) . . . . ?
C8 C2 B8 B7 -113.8(7) . . . . ?
C8 C2 B8 B9 145.6(7) . . . . ?
C8 C2 B8 B12 -151.8(7) . . . . ?
C9 C10 C11 Ir1 -60.0(4) . . . . ?
C9 C10 C11 C12 4.1(7) . . . . ?
C9 C10 C11 C16 175.8(6) . . . . ?
C10 C9 C13 Ir1 61.4(4) . . . . ?
C10 C9 C13 C12 -2.9(6) . . . . ?
C10 C9 C13 C18 -167.3(6) . . . . ?
C10 C11 C12 Ir1 -66.8(4) . . . . ?
C10 C11 C12 C13 -6.0(7) . . . . ?
C10 C11 C12 C17 166.4(6) . . . . ?
C11 C12 C13 Ir1 -60.9(4) . . . . ?
C11 C12 C13 C9 5.4(7) . . . . ?
C11 C12 C13 C18 169.6(6) . . . . ?
C13 C9 C10 Ir1 -58.3(4) . . . . ?
C13 C9 C10 C11 -0.7(7) . . . . ?
C13 C9 C10 C15 179.5(6) . . . . ?
C14 C9 C10 Ir1 119.1(6) . . . . ?
C14 C9 C10 C11 176.7(6) . . . . ?
C14 C9 C10 C15 -3.2(10) . . . . ?
C14 C9 C13 Ir1 -116.1(6) . . . . ?
C14 C9 C13 C12 179.7(5) . . . . ?
C14 C9 C13 C18 15.3(10) . . . . ?
C15 C10 C11 Ir1 119.8(6) . . . . ?
C15 C10 C11 C12 -176.1(6) . . . . ?
C15 C10 C11 C16 -4.4(10) . . . . ?
C16 C11 C12 Ir1 121.7(7) . . . . ?
C16 C11 C12 C13 -177.5(6) . . . . ?
C16 C11 C12 C17 -5.2(11) . . . . ?
C17 C12 C13 Ir1 126.6(6) . . . . ?
C17 C12 C13 C9 -167.0(6) . . . . ?
C17 C12 C13 C18 -2.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
