# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_MaDi151_MaJu_auto_a
_database_code_depnum_ccdc_archive 'CCDC 2428369'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_MaDi151_MaJu_auto_a 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: The crystals decomposed rapidly during selection 
and were extremely poorly diffracting.
The data is only sufficient for proof of 
connectivity and may not be discussed further.
;

_audit_creation_method           'CIF-fill 1.5o (K.Radacki, 2005-24)'
_audit_creation_date             2025-01-02
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C22 H28 As B N2 O, 0.5 (C7 H8)'
_chemical_formula_sum            'C25.5 H32 As B N2 O'
_chemical_formula_weight         468.26
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'
As As -0.9300 1.0051 '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/n'
_space_group_name_Hall           '-P 2yn'
_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'


_cell_length_a                   7.5069(4)
_cell_length_b                   18.7077(16)
_cell_length_c                   17.6728(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.683(5)
_cell_angle_gamma                90
_cell_volume                     2481.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6247
_cell_measurement_theta_min      3.4340
_cell_measurement_theta_max      65.0430

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.017
_exptl_absorpt_coefficient_mu    1.982
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 0 0.0085
2 1 1 0.0125
0 -1 1 0.0198
1 2 1 0.0260
1 -1 2 0.0185
0 2 1 0.0381
1 -2 1 0.0313
0 1 2 0.0346
0 -1 -2 0.0338
-2 -1 1 0.0132
0 0 1 0.0254
1 0 -2 0.0214
-2 0 -1 0.0053
-1 2 -2 0.0058
-1 0 -2 0.0094
-1 -1 0 0.0072
-1 1 -2 0.0018

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     15.00  81.00   0.60    7.00    --   61.01-115.00 169.00  110
  2  ω    -83.00 -17.00   0.60    7.00    --  -61.92 115.00-101.00  110
  3  ω    -93.00 -27.00   0.60    7.00    --  -72.66 115.00-101.00  110
  4  ω     28.00  94.00   0.60    7.00    --   74.07-115.00 169.00  110
  5  ω    -97.00 -31.00   0.60    7.00    --  -76.30 115.00-101.00  110
  6  ω     32.00  98.00   0.60    7.00    --   78.44-115.00 169.00  110
  7  ω     28.00  55.00   0.60    7.00    --   14.00  60.00  17.51   45
  8  ω    -95.00 -60.80   0.60    7.00    --  -46.00 -39.00 156.47   57
  9  ω   -105.00 -75.00   0.60    7.00    --  -58.00 -50.00-112.84   50
 10  ω     20.00  65.00   0.60    7.00    --   61.01 -95.00 -30.00   75
 11  ω     20.00  65.00   0.60    7.00    --   61.01 -95.00-150.00   75
 12  ω   -114.00 -83.40   0.60    7.00    --  -66.00 -46.00 -26.81   51
 13  ω   -113.00 -83.00   0.60    7.00    --  -66.00 -47.00  11.25   50
 14  ω   -117.00 -87.00   0.60    7.00    --  -70.00 -47.00-148.79   50
 15  ω   -113.00 -87.80   0.60    7.00    --  -70.00 -59.00 -44.82   42
 16  ω   -115.00 -86.80   0.60    7.00    --  -70.00 -58.00-114.87   47
 17  ω   -118.00 -92.80   0.60    7.00    --  -74.00 -61.00 165.37   42
 18  ω   -118.00 -91.60   0.60    7.00    --  -74.00 -47.00   4.35   44
 19  ω   -118.00 -91.00   0.60    7.00    --  -74.00 -58.00  97.21   45
 20  ω   -116.00 -90.80   0.60    7.00    --  -74.00 -55.00-101.72   42
 21  ω    -94.00 -67.00   0.60    7.00    --  -76.30 112.00 150.00   45
 22  ω    -85.00 -31.00   0.60    7.00    --  -76.30 112.00-150.00   90
 23  ω   -100.00 -37.00   0.60    7.00    --  -79.50 115.00 167.30  105
 24  ω   -111.00 -74.40   0.60    7.00    --  -79.50 -20.00  58.80   61
 25  ω   -122.00 -95.00   0.60    7.00    --  -79.50 -43.00 -63.15   45
 26  ω   -124.00 -97.00   0.60    7.00    --  -79.50 -52.00  47.46   45
 27  ω   -123.00 -96.60   0.60    7.00    --  -79.50 -49.00 177.67   44
 28  ω   -126.00 -96.00   0.60    7.00    --  -79.50 -45.00 -22.61   50
 29  ω   -127.00-100.00   0.60    7.00    --  -79.50 -39.00 154.09   45
 30  ω     43.00  97.00   0.60    7.00    --   81.85-108.00 -92.47   90
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0959978000
_diffrn_orient_matrix_UB_12      -0.0673600000
_diffrn_orient_matrix_UB_13      0.0288535000
_diffrn_orient_matrix_UB_21      0.0957555000
_diffrn_orient_matrix_UB_22      -0.0453574000
_diffrn_orient_matrix_UB_23      -0.0596968000
_diffrn_orient_matrix_UB_31      0.1539040000
_diffrn_orient_matrix_UB_32      -0.0135730000
_diffrn_orient_matrix_UB_33      0.0565981000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            20863
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.440
_diffrn_reflns_theta_max         65.089
_diffrn_reflns_theta_full        65.089
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4222
_reflns_number_gt                2474
_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       
;
 CrysAlisPro system (CCD 41.118a 64-bit (release 23-09-2021))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_structure_solution    "SHELXT 2018/2 (Sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          
;
The crystals decomposed rapidly during selection and were extremely poorly diffracting.
The data is only sufficient for proof of connectivity and may not be discussed further.
The asymmetric unit contains one toluene molecule positioned on an inversion center,
the benzene ring of which was idealized with AFIX 66.
The H2BAsCO moiety was modelled as twofold disordered (RESI 11/12 AsCO) in a 17:83 ratio.
One mesityl substituent was modelled as twofold disordered (RESI 41/42 MES) in a 70:30 ratio.
The benzene rings within this disorder were idealized with AFIX 66.
1,2- and 1,3-distances within these disorders were restrained to similarity with SAME 0.005.
All ADPs were restrained to similarity with SIMU 0.005.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4222
_refine_ls_number_parameters     370
_refine_ls_number_restraints     560
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.1157
_refine_ls_wR_factor_ref         0.3669
_refine_ls_wR_factor_gt          0.3318
_refine_ls_goodness_of_fit_ref   1.317
_refine_ls_restrained_S_all      1.317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.120
_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_
_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
B1_11 B 0.325168 0.581494 0.252439 0.061 Uani 0.1748 1 d D U P A 1
H1_11 H 0.288042 0.609301 0.297228 0.074 Uiso 0.175(4) 1 calc R U P A 1
H2_11 H 0.266207 0.534258 0.255416 0.074 Uiso 0.175(4) 1 calc R U P A 1
As1_11 As 0.2281(10) 0.6337(5) 0.1559(3) 0.1007(18) Uani 0.175(4) 1 d D U P A 1
C1_11 C 0.177(8) 0.7214(15) 0.1959(14) 0.107(2) Uani 0.175(4) 1 d D U P A 1
O1_11 O 0.142(6) 0.7788(10) 0.204(2) 0.128(5) Uani 0.175(4) 1 d D U P A 1
B1_12 B 0.339136 0.560293 0.251686 0.059 Uani 0.8252 1 d D U P A 2
H1_12 H 0.280168 0.594758 0.285734 0.071 Uiso 0.825(4) 1 calc R U P A 2
H2_12 H 0.303799 0.511448 0.266979 0.071 Uiso 0.825(4) 1 calc R U P A 2
As1_12 As 0.25649(14) 0.57935(9) 0.13832(5) 0.0784(6) Uani 0.825(4) 1 d D U P A
2
C1_12 C 0.1964(19) 0.6737(10) 0.1462(7) 0.101(2) Uani 0.825(4) 1 d D U P A 2
O1_12 O 0.1596(14) 0.7310(6) 0.1432(5) 0.130(2) Uani 0.825(4) 1 d D U P A 2
N1_21 N 0.6542(7) 0.5177(3) 0.2350(3) 0.0672(13) Uani 1 1 d . U . . .
N2_21 N 0.6466(8) 0.6183(4) 0.2939(3) 0.0746(13) Uani 1 1 d . U . . .
C1_21 C 0.5458(9) 0.5685(4) 0.2590(4) 0.0645(12) Uani 1 1 d . U . . .
C2_21 C 0.8402(9) 0.5282(5) 0.2564(4) 0.0741(16) Uani 1 1 d . U . . .
H2A_21 H 0.918436 0.525506 0.211772 0.089 Uiso 1 1 calc R U . . .
H2B_21 H 0.879707 0.492508 0.294324 0.089 Uiso 1 1 calc R U . . .
C3_21 C 0.8389(10) 0.6029(5) 0.2896(4) 0.0772(16) Uani 1 1 d . U . . .
H3A_21 H 0.896154 0.603860 0.340360 0.093 Uiso 1 1 calc R U . . .
H3B_21 H 0.899966 0.637327 0.256215 0.093 Uiso 1 1 calc R U . . .
C1_31 C 0.6026(6) 0.4529(2) 0.1961(2) 0.0681(14) Uani 1 1 d DG U . . .
C2_31 C 0.6258(6) 0.4480(2) 0.1183(2) 0.0651(14) Uani 1 1 d DG U . . .
C3_31 C 0.5830(6) 0.3850(3) 0.08056(17) 0.0687(15) Uani 1 1 d DG U . . .
H3_31 H 0.598892 0.381592 0.027428 0.082 Uiso 1 1 calc R U . . .
C4_31 C 0.5170(6) 0.3269(2) 0.1205(3) 0.0727(15) Uani 1 1 d DG U . . .
C5_31 C 0.4938(6) 0.3319(2) 0.1983(3) 0.0748(16) Uani 1 1 d DG U . . .
H5_31 H 0.448630 0.292224 0.225593 0.090 Uiso 1 1 calc R U . . .
C6_31 C 0.5366(6) 0.3949(3) 0.23603(17) 0.0749(16) Uani 1 1 d DG U . . .
C7_31 C 0.7006(9) 0.5108(4) 0.0736(3) 0.0690(18) Uani 1 1 d D U . . .
H7A_31 H 0.695117 0.499820 0.019416 0.104 Uiso 1 1 calc R U . . .
H7B_31 H 0.824668 0.519159 0.089014 0.104 Uiso 1 1 calc R U . . .
H7C_31 H 0.629893 0.553706 0.083729 0.104 Uiso 1 1 calc R U . . .
C8_31 C 0.4816(11) 0.2581(4) 0.0793(5) 0.085(2) Uani 1 1 d D U . . .
H8A_31 H 0.408677 0.267689 0.034077 0.127 Uiso 1 1 calc R U . . .
H8B_31 H 0.418036 0.225156 0.112591 0.127 Uiso 1 1 calc R U . . .
H8C_31 H 0.594892 0.236627 0.064397 0.127 Uiso 1 1 calc R U . . .
C9_31 C 0.5166(13) 0.3998(5) 0.3208(4) 0.089(2) Uani 1 1 d D U . . .
H9A_31 H 0.461882 0.445668 0.333872 0.134 Uiso 1 1 calc R U . . .
H9B_31 H 0.634182 0.396277 0.345263 0.134 Uiso 1 1 calc R U . . .
H9C_31 H 0.440846 0.360654 0.338397 0.134 Uiso 1 1 calc R U . . .
C1_41 C 0.5810(17) 0.6772(4) 0.3359(5) 0.0787(16) Uani 0.702(14) 1 d DG U P B 1
C2_41 C 0.5634(15) 0.7429(5) 0.2999(5) 0.0827(17) Uani 0.702(14) 1 d DG U P B 1
C3_41 C 0.5113(13) 0.8027(4) 0.3407(6) 0.0834(18) Uani 0.702(14) 1 d DG U P B 1
H3_41 H 0.499269 0.847633 0.316127 0.100 Uiso 0.702(14) 1 calc R U P B 1
C4_41 C 0.4768(13) 0.7968(5) 0.4176(6) 0.0837(19) Uani 0.702(14) 1 d DG U P B 1
C5_41 C 0.4945(13) 0.7311(6) 0.4536(4) 0.0810(19) Uani 0.702(14) 1 d DG U P B 1
H5_41 H 0.470908 0.727061 0.506140 0.097 Uiso 0.702(14) 1 calc R U P B 1
C6_41 C 0.5465(16) 0.6713(5) 0.4128(5) 0.0785(17) Uani 0.702(14) 1 d DG U P B 1
C7_41 C 0.6028(19) 0.7494(9) 0.2149(7) 0.092(3) Uani 0.702(14) 1 d D U P B 1
H7A_41 H 0.548842 0.709016 0.187811 0.137 Uiso 0.702(14) 1 calc R U P B 1
H7B_41 H 0.731890 0.749153 0.207446 0.137 Uiso 0.702(14) 1 calc R U P B 1
H7C_41 H 0.552607 0.794244 0.195445 0.137 Uiso 0.702(14) 1 calc R U P B 1
C8_41 C 0.4256(16) 0.8622(7) 0.4624(8) 0.091(3) Uani 0.702(14) 1 d D U P B 1
H8A_41 H 0.348351 0.892880 0.431305 0.137 Uiso 0.702(14) 1 calc R U P B 1
H8B_41 H 0.533277 0.888635 0.477078 0.137 Uiso 0.702(14) 1 calc R U P B 1
H8C_41 H 0.361901 0.847500 0.507919 0.137 Uiso 0.702(14) 1 calc R U P B 1
C9_41 C 0.564(2) 0.6001(7) 0.4501(7) 0.079(3) Uani 0.702(14) 1 d D U P B 1
H9A_41 H 0.495014 0.564626 0.421506 0.119 Uiso 0.702(14) 1 calc R U P B 1
H9B_41 H 0.519520 0.603052 0.501861 0.119 Uiso 0.702(14) 1 calc R U P B 1
H9C_41 H 0.689934 0.585948 0.451411 0.119 Uiso 0.702(14) 1 calc R U P B 1
C1_42 C 0.597(4) 0.6846(10) 0.3249(12) 0.0791(17) Uani 0.298(14) 1 d DG U P B 2
C2_42 C 0.587(4) 0.7438(12) 0.2775(10) 0.0819(18) Uani 0.298(14) 1 d DG U P B 2
C3_42 C 0.534(3) 0.8096(10) 0.3060(12) 0.083(2) Uani 0.298(14) 1 d DG U P B 2
H3_42 H 0.527482 0.850007 0.273551 0.100 Uiso 0.298(14) 1 calc R U P B 2
C4_42 C 0.491(3) 0.8161(10) 0.3819(13) 0.084(2) Uani 0.298(14) 1 d DG U P B 2
C5_42 C 0.500(3) 0.7569(13) 0.4293(10) 0.0818(18) Uani 0.298(14) 1 d DG U P B 2
H5_42 H 0.470475 0.761443 0.481155 0.098 Uiso 0.298(14) 1 calc R U P B 2
C6_42 C 0.554(4) 0.6912(11) 0.4008(11) 0.0800(18) Uani 0.298(14) 1 d DG U P B 2
C7_42 C 0.661(4) 0.739(2) 0.1964(13) 0.087(4) Uani 0.298(14) 1 d D U P B 2
H7A_42 H 0.595071 0.702394 0.168038 0.130 Uiso 0.298(14) 1 calc R U P B 2
H7B_42 H 0.787268 0.726706 0.198567 0.130 Uiso 0.298(14) 1 calc R U P B 2
H7C_42 H 0.645597 0.785457 0.171180 0.130 Uiso 0.298(14) 1 calc R U P B 2
C8_42 C 0.425(4) 0.8860(14) 0.4154(19) 0.088(4) Uani 0.298(14) 1 d D U P B 2
H8A_42 H 0.359285 0.913023 0.376635 0.133 Uiso 0.298(14) 1 calc R U P B 2
H8B_42 H 0.527044 0.914195 0.433353 0.133 Uiso 0.298(14) 1 calc R U P B 2
H8C_42 H 0.346192 0.875822 0.457922 0.133 Uiso 0.298(14) 1 calc R U P B 2
C9_42 C 0.562(5) 0.6291(16) 0.4535(17) 0.081(3) Uani 0.298(14) 1 d D U P B 2
H9A_42 H 0.481627 0.591439 0.435412 0.122 Uiso 0.298(14) 1 calc R U P B 2
H9B_42 H 0.526606 0.644347 0.504183 0.122 Uiso 0.298(14) 1 calc R U P B 2
H9C_42 H 0.684413 0.610585 0.455687 0.122 Uiso 0.298(14) 1 calc R U P B 2
C1_51 C 1.106(2) 0.5140(9) 0.4378(10) 0.101(5) Uani 0.5 1 d G U P C -1
H1_51 H 1.167348 0.508249 0.391575 0.122 Uiso 0.5 1 calc R U P C -1
C2_51 C 1.110(2) 0.5793(7) 0.4753(12) 0.107(5) Uani 0.5 1 d G U P C -1
H2_51 H 1.175175 0.618149 0.454753 0.129 Uiso 0.5 1 calc R U P C -1
C3_51 C 1.020(2) 0.5877(7) 0.5430(12) 0.113(5) Uani 0.5 1 d G U P C -1
H3_51 H 1.023336 0.632281 0.568651 0.136 Uiso 0.5 1 calc R U P C -1
C4_51 C 0.925(2) 0.5308(9) 0.5731(10) 0.113(5) Uani 0.5 1 d G U P C -1
H4_51 H 0.863670 0.536513 0.619371 0.135 Uiso 0.5 1 calc R U P C -1
C5_51 C 0.921(2) 0.4655(8) 0.5356(11) 0.109(5) Uani 0.5 1 d G U P C -1
H5_51 H 0.855842 0.426613 0.556194 0.130 Uiso 0.5 1 calc R U P C -1
C6_51 C 1.011(2) 0.4571(7) 0.4679(11) 0.107(5) Uani 0.5 1 d G U P C -1
C7_51 C 1.043(3) 0.3964(13) 0.4123(13) 0.118(6) Uani 0.5 1 d . U P C -1
H7A_51 H 0.947421 0.396102 0.373919 0.177 Uiso 0.5 1 calc R U P C -1
H7B_51 H 1.043423 0.350783 0.439489 0.177 Uiso 0.5 1 calc R U P C -1
H7C_51 H 1.157710 0.403411 0.387723 0.177 Uiso 0.5 1 calc R U P C -1


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
B1_11 C1_21 1.677(7) . ?
B1_11 As1_11 2.089(4) . ?
As1_11 C1_11 1.831(19) . ?
C1_11 O1_11 1.114(17) . ?
B1_12 C1_21 1.563(7) . ?
B1_12 As1_12 2.1205(9) . ?
As1_12 C1_12 1.827(19) . ?
C1_12 O1_12 1.109(16) . ?
N1_21 C1_21 1.324(9) . ?
N1_21 C1_31 1.444(7) . ?
N1_21 C2_21 1.455(8) . ?
N2_21 C1_21 1.346(9) . ?
N2_21 C1_42 1.407(17) . ?
N2_21 C1_41 1.419(9) . ?
N2_21 C3_21 1.476(9) . ?
C2_21 C3_21 1.515(11) . ?
C1_31 C2_31 1.3900 . ?
C1_31 C6_31 1.3900 . ?
C2_31 C3_31 1.3900 . ?
C2_31 C7_31 1.527(7) . ?
C3_31 C4_31 1.3900 . ?
C4_31 C5_31 1.3900 . ?
C4_31 C8_31 1.501(8) . ?
C5_31 C6_31 1.3900 . ?
C6_31 C9_31 1.511(8) . ?
C1_41 C2_41 1.3900 . ?
C1_41 C6_41 1.3900 . ?
C2_41 C3_41 1.3900 . ?
C2_41 C7_41 1.539(12) . ?
C3_41 C4_41 1.3900 . ?
C4_41 C5_41 1.3900 . ?
C4_41 C8_41 1.509(11) . ?
C5_41 C6_41 1.3900 . ?
C6_41 C9_41 1.491(11) . ?
C1_42 C2_42 1.3900 . ?
C1_42 C6_42 1.3900 . ?
C2_42 C3_42 1.3900 . ?
C2_42 C7_42 1.542(15) . ?
C3_42 C4_42 1.3900 . ?
C4_42 C5_42 1.3900 . ?
C4_42 C8_42 1.520(15) . ?
C5_42 C6_42 1.3900 . ?
C6_42 C9_42 1.491(15) . ?
C1_51 C2_51 1.3900 . ?
C1_51 C6_51 1.3900 . ?
C2_51 C3_51 1.3900 . ?
C3_51 C4_51 1.3900 . ?
C4_51 C5_51 1.3900 . ?
C5_51 C6_51 1.3900 . ?
C6_51 C7_51 1.52(3) . ?

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_21 B1_11 As1_11 117.3(3) . . ?
C1_11 As1_11 B1_11 100.2(6) . . ?
O1_11 C1_11 As1_11 164(2) . . ?
C1_21 B1_12 As1_12 109.9(2) . . ?
C1_12 As1_12 B1_12 99.2(4) . . ?
O1_12 C1_12 As1_12 172.9(12) . . ?
C1_21 N1_21 C1_31 126.3(5) . . ?
C1_21 N1_21 C2_21 114.3(6) . . ?
C1_31 N1_21 C2_21 119.2(6) . . ?
C1_21 N2_21 C1_42 129.8(14) . . ?
C1_21 N2_21 C1_41 125.5(8) . . ?
C1_21 N2_21 C3_21 112.6(6) . . ?
C1_42 N2_21 C3_21 117.1(14) . . ?
C1_41 N2_21 C3_21 121.7(8) . . ?
N1_21 C1_21 N2_21 107.5(6) . . ?
N1_21 C1_21 B1_12 121.1(5) . . ?
N2_21 C1_21 B1_12 131.1(6) . . ?
N1_21 C1_21 B1_11 133.9(5) . . ?
N2_21 C1_21 B1_11 118.7(6) . . ?
N1_21 C2_21 C3_21 102.4(6) . . ?
N2_21 C3_21 C2_21 102.2(6) . . ?
C2_31 C1_31 C6_31 120.0 . . ?
C2_31 C1_31 N1_21 119.4(4) . . ?
C6_31 C1_31 N1_21 120.6(4) . . ?
C3_31 C2_31 C1_31 120.0 . . ?
C3_31 C2_31 C7_31 119.2(4) . . ?
C1_31 C2_31 C7_31 120.8(4) . . ?
C2_31 C3_31 C4_31 120.0 . . ?
C3_31 C4_31 C5_31 120.0 . . ?
C3_31 C4_31 C8_31 119.0(5) . . ?
C5_31 C4_31 C8_31 120.9(5) . . ?
C6_31 C5_31 C4_31 120.0 . . ?
C5_31 C6_31 C1_31 120.0 . . ?
C5_31 C6_31 C9_31 120.2(5) . . ?
C1_31 C6_31 C9_31 119.8(5) . . ?
C2_41 C1_41 C6_41 120.0 . . ?
C2_41 C1_41 N2_21 118.6(6) . . ?
C6_41 C1_41 N2_21 121.3(6) . . ?
C1_41 C2_41 C3_41 120.0 . . ?
C1_41 C2_41 C7_41 119.9(7) . . ?
C3_41 C2_41 C7_41 120.1(7) . . ?
C2_41 C3_41 C4_41 120.0 . . ?
C5_41 C4_41 C3_41 120.0 . . ?
C5_41 C4_41 C8_41 120.0(8) . . ?
C3_41 C4_41 C8_41 120.0(8) . . ?
C6_41 C5_41 C4_41 120.0 . . ?
C5_41 C6_41 C1_41 120.0 . . ?
C5_41 C6_41 C9_41 120.9(7) . . ?
C1_41 C6_41 C9_41 119.1(7) . . ?
C2_42 C1_42 C6_42 120.0 . . ?
C2_42 C1_42 N2_21 118.7(13) . . ?
C6_42 C1_42 N2_21 121.3(13) . . ?
C1_42 C2_42 C3_42 120.0 . . ?
C1_42 C2_42 C7_42 119.9(14) . . ?
C3_42 C2_42 C7_42 119.5(14) . . ?
C4_42 C3_42 C2_42 120.0 . . ?
C3_42 C4_42 C5_42 120.0 . . ?
C3_42 C4_42 C8_42 122.3(14) . . ?
C5_42 C4_42 C8_42 117.7(14) . . ?
C6_42 C5_42 C4_42 120.0 . . ?
C5_42 C6_42 C1_42 120.0 . . ?
C5_42 C6_42 C9_42 118.3(14) . . ?
C1_42 C6_42 C9_42 121.7(14) . . ?
C2_51 C1_51 C6_51 120.0 . . ?
C3_51 C2_51 C1_51 120.0 . . ?
C2_51 C3_51 C4_51 120.0 . . ?
C5_51 C4_51 C3_51 120.0 . . ?
C4_51 C5_51 C6_51 120.0 . . ?
C5_51 C6_51 C1_51 120.0 . . ?
C5_51 C6_51 C7_51 136.2(13) . . ?
C1_51 C6_51 C7_51 103.8(13) . . ?

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
B1_11 As1_11 C1_11 O1_11 168(21) . . . . ?
C1_31 N1_21 C1_21 N2_21 178.4(5) . . . . ?
C2_21 N1_21 C1_21 N2_21 3.2(8) . . . . ?
C1_31 N1_21 C1_21 B1_12 4.3(9) . . . . ?
C2_21 N1_21 C1_21 B1_12 -170.9(5) . . . . ?
C1_31 N1_21 C1_21 B1_11 -3.1(11) . . . . ?
C2_21 N1_21 C1_21 B1_11 -178.2(6) . . . . ?
C1_42 N2_21 C1_21 N1_21 175.6(13) . . . . ?
C1_41 N2_21 C1_21 N1_21 -171.7(7) . . . . ?
C3_21 N2_21 C1_21 N1_21 3.8(8) . . . . ?
C1_42 N2_21 C1_21 B1_12 -11.1(16) . . . . ?
C3_21 N2_21 C1_21 B1_12 177.1(6) . . . . ?
C1_41 N2_21 C1_21 B1_11 9.5(10) . . . . ?
C3_21 N2_21 C1_21 B1_11 -175.0(5) . . . . ?
As1_12 B1_12 C1_21 N1_21 -76.8(6) . . . . ?
As1_12 B1_12 C1_21 N2_21 110.7(7) . . . . ?
As1_11 B1_11 C1_21 N1_21 -87.0(8) . . . . ?
As1_11 B1_11 C1_21 N2_21 91.4(6) . . . . ?
C1_21 N1_21 C2_21 C3_21 -8.4(8) . . . . ?
C1_31 N1_21 C2_21 C3_21 176.1(5) . . . . ?
C1_21 N2_21 C3_21 C2_21 -8.6(8) . . . . ?
C1_42 N2_21 C3_21 C2_21 178.5(11) . . . . ?
C1_41 N2_21 C3_21 C2_21 167.0(7) . . . . ?
N1_21 C2_21 C3_21 N2_21 9.4(7) . . . . ?
C1_21 N1_21 C1_31 C2_31 103.0(6) . . . . ?
C2_21 N1_21 C1_31 C2_31 -82.0(6) . . . . ?
C1_21 N1_21 C1_31 C6_31 -79.4(7) . . . . ?
C2_21 N1_21 C1_31 C6_31 95.5(6) . . . . ?
C6_31 C1_31 C2_31 C3_31 0.0 . . . . ?
N1_21 C1_31 C2_31 C3_31 177.6(5) . . . . ?
C6_31 C1_31 C2_31 C7_31 -179.2(5) . . . . ?
N1_21 C1_31 C2_31 C7_31 -1.6(5) . . . . ?
C1_31 C2_31 C3_31 C4_31 0.0 . . . . ?
C7_31 C2_31 C3_31 C4_31 179.2(5) . . . . ?
C2_31 C3_31 C4_31 C5_31 0.0 . . . . ?
C2_31 C3_31 C4_31 C8_31 -176.5(5) . . . . ?
C3_31 C4_31 C5_31 C6_31 0.0 . . . . ?
C8_31 C4_31 C5_31 C6_31 176.5(5) . . . . ?
C4_31 C5_31 C6_31 C1_31 0.0 . . . . ?
C4_31 C5_31 C6_31 C9_31 -178.2(5) . . . . ?
C2_31 C1_31 C6_31 C5_31 0.0 . . . . ?
N1_21 C1_31 C6_31 C5_31 -177.5(5) . . . . ?
C2_31 C1_31 C6_31 C9_31 178.2(5) . . . . ?
N1_21 C1_31 C6_31 C9_31 0.7(6) . . . . ?
C1_21 N2_21 C1_41 C2_41 -96.0(9) . . . . ?
C3_21 N2_21 C1_41 C2_41 88.9(9) . . . . ?
C1_21 N2_21 C1_41 C6_41 88.5(9) . . . . ?
C3_21 N2_21 C1_41 C6_41 -86.6(9) . . . . ?
C6_41 C1_41 C2_41 C3_41 0.0 . . . . ?
N2_21 C1_41 C2_41 C3_41 -175.6(10) . . . . ?
C6_41 C1_41 C2_41 C7_41 179.6(10) . . . . ?
N2_21 C1_41 C2_41 C7_41 4.1(10) . . . . ?
C1_41 C2_41 C3_41 C4_41 0.0 . . . . ?
C7_41 C2_41 C3_41 C4_41 -179.6(10) . . . . ?
C2_41 C3_41 C4_41 C5_41 0.0 . . . . ?
C2_41 C3_41 C4_41 C8_41 178.2(9) . . . . ?
C3_41 C4_41 C5_41 C6_41 0.0 . . . . ?
C8_41 C4_41 C5_41 C6_41 -178.2(9) . . . . ?
C4_41 C5_41 C6_41 C1_41 0.0 . . . . ?
C4_41 C5_41 C6_41 C9_41 -179.3(11) . . . . ?
C2_41 C1_41 C6_41 C5_41 0.0 . . . . ?
N2_21 C1_41 C6_41 C5_41 175.4(11) . . . . ?
C2_41 C1_41 C6_41 C9_41 179.3(11) . . . . ?
N2_21 C1_41 C6_41 C9_41 -5.2(11) . . . . ?
C1_21 N2_21 C1_42 C2_42 -85.1(18) . . . . ?
C3_21 N2_21 C1_42 C2_42 86.4(16) . . . . ?
C1_21 N2_21 C1_42 C6_42 93.0(17) . . . . ?
C3_21 N2_21 C1_42 C6_42 -95.5(16) . . . . ?
C6_42 C1_42 C2_42 C3_42 0.0 . . . . ?
N2_21 C1_42 C2_42 C3_42 178(2) . . . . ?
C6_42 C1_42 C2_42 C7_42 171(2) . . . . ?
N2_21 C1_42 C2_42 C7_42 -10(2) . . . . ?
C1_42 C2_42 C3_42 C4_42 0.0 . . . . ?
C7_42 C2_42 C3_42 C4_42 -171(2) . . . . ?
C2_42 C3_42 C4_42 C5_42 0.0 . . . . ?
C2_42 C3_42 C4_42 C8_42 -178(2) . . . . ?
C3_42 C4_42 C5_42 C6_42 0.0 . . . . ?
C8_42 C4_42 C5_42 C6_42 178(2) . . . . ?
C4_42 C5_42 C6_42 C1_42 0.0 . . . . ?
C4_42 C5_42 C6_42 C9_42 180(2) . . . . ?
C2_42 C1_42 C6_42 C5_42 0.0 . . . . ?
N2_21 C1_42 C6_42 C5_42 -178(3) . . . . ?
C2_42 C1_42 C6_42 C9_42 -180(3) . . . . ?
N2_21 C1_42 C6_42 C9_42 2(3) . . . . ?
C6_51 C1_51 C2_51 C3_51 0.0 . . . . ?
C1_51 C2_51 C3_51 C4_51 0.0 . . . . ?
C2_51 C3_51 C4_51 C5_51 0.0 . . . . ?
C3_51 C4_51 C5_51 C6_51 0.0 . . . . ?
C4_51 C5_51 C6_51 C1_51 0.0 . . . . ?
C4_51 C5_51 C6_51 C7_51 178.0(18) . . . . ?
C2_51 C1_51 C6_51 C5_51 0.0 . . . . ?
C2_51 C1_51 C6_51 C7_51 -178.6(13) . . . . ?


_chemical_name_systematic        7
_chemical_name_common            (SIMes)BH2(ASCO)
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_MaDi133_MaJu_a
_database_code_depnum_ccdc_archive 'CCDC 2428374'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_STRVA01_MaDi133_MaJu_a      
;
PROBLEM: Flack test results are ambiguous.
RESPONSE: chirality is irrelevant for this compound
;

_audit_creation_method           'CIF-fill 1.2x (K.Radacki, 2005-21)'
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        1-SIMes
_chemical_name_common            (SIMes)BH2OTf
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H28 B F3 N2 O3 S, 1.5(C6 H6)'
_chemical_formula_sum            'C31 H37 B F3 N2 O3 S'
_chemical_formula_weight         585.49

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   16.5510(2)
_cell_length_b                   8.99420(10)
_cell_length_c                   20.2775(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.5500(10)
_cell_angle_gamma                90
_cell_volume                     3012.78(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23067
_cell_measurement_theta_min      2.1780
_cell_measurement_theta_max      74.5470


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             1236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    1.404
_shelx_estimated_absorpt_T_min   0.584
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Numerical 
absorption correction based on gaussian integration over a multifaceted 
crystal model Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.1755
1 -1 0 0.0678
0 1 -1 0.0665
0 -1 1 0.1028
-1 -1 1 0.1473
1 1 -1 0.1473
1 0 0 0.2243
-1 -1 0 0.1514
1 1 0 0.1567
-1 1 -1 0.0678
-1 0 -1 0.1439
0 1 1 0.0879
0 0 1 0.0269
0 0 -1 0.0010
1 -1 -1 0.0624
-1 1 1 0.0843

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(12)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω    -35.00  -9.00   0.50    0.50    --  -10.00 119.00 129.65   52
   2  ω     26.00  60.00   0.50    0.50    --   14.00  59.00 154.53   68
   3  ω     34.00  60.00   0.50    0.50    --   22.00  58.00 168.36   52
   4  ω     34.00  60.00   0.50    0.50    --   22.00  57.00 121.77   52
   5  ω     43.00  78.00   0.50    0.50    --   30.00  52.00 177.47   70
   6  ω     44.00  79.00   0.50    0.50    --   30.00  51.00-150.95   70
   7  ω     48.00  83.00   0.50    0.50    --   34.00  51.00 160.50   70
   8  ω    -90.00 -55.00   0.50    0.50    --  -42.00 -51.00 154.26   70
   9  ω    -90.00 -55.00   0.50    0.50    --  -42.00 -52.00-169.27   70
  10  ω     55.00  90.00   0.50    0.50    --   42.00  52.00 138.41   70
  11  ω     56.00  91.00   0.50    0.50    --   42.00  51.00 144.14   70
  12  ω    -98.00 -63.00   0.50    0.50    --  -50.00 -52.00 121.51   70
  13  ω   -102.00 -67.00   0.50    0.50    --  -54.00 -51.00 173.28   70
  14  ω   -102.00 -67.00   0.50    0.50    --  -54.00 -52.00 108.45   70
  15  ω   -103.00 -68.00   0.50    0.50    --  -54.00 -47.00  84.82   70
  16  ω   -106.00 -71.00   0.50    0.50    --  -58.00 -51.00  69.20   70
  17  ω   -107.00 -72.00   0.50    0.50    --  -58.00 -48.00  76.55   70
  18  ω   -110.00 -75.00   0.50    0.50    --  -62.00 -51.00 137.55   70
  19  ω   -110.00 -75.00   0.50    0.50    --  -62.00 -52.00 149.24   70
  20  ω   -110.00 -75.00   0.50    0.50    --  -62.00 -52.00  97.54   70
  21  ω   -114.00 -79.00   0.50    0.50    --  -66.00 -52.00 -28.56   70
  22  ω   -118.00 -83.00   0.50    0.50    --  -70.00 -54.00-161.70   70
  23  ω   -121.00 -86.00   0.50    1.00    --  -74.00 -58.00-177.17   70
  24  ω    -96.00 -28.00   0.50    1.00    --  -76.33 112.00-150.00  136
  25  ω   -124.00 -89.00   0.50    1.00    --  -78.00 -61.00 137.22   70
  26  ω   -128.00 -95.00   0.50    1.00    --  -79.50-117.00 164.55   66
  27  ω   -128.00 -93.00   0.50    1.00    --  -79.50 -50.00  53.10   70
  28  ω   -126.00 -91.00   0.50    1.00    --  -79.50 -59.00  15.10   70
  29  ω   -124.00 -95.00   0.50    1.00    --  -79.50 -65.00 179.53   58
  30  ω   -125.00 -91.00   0.50    1.00    --  -79.50 -60.00  91.29   68
  31  ω   -125.00 -90.00   0.50    1.00    --  -79.50 -62.00 112.48   70
  32  ω   -125.00 -91.00   0.50    1.00    --  -79.50 -61.00 125.52   68
  33  ω   -125.00 -90.00   0.50    1.00    --  -79.50 -62.00 162.59   70
  34  ω   -128.00 -93.00   0.50    1.00    --  -79.50 -52.00 142.97   70
  35  ω   -125.00 -91.00   0.50    1.00    --  -79.50 -60.00 -31.41   68
  36  ω   -126.00 -91.00   0.50    1.00    --  -79.50 -59.00 100.52   70
  37  ω   -125.00 -90.00   0.50    1.00    --  -79.50 -62.00 179.50   70
  38  ω   -128.00 -97.00   0.50    1.00    --  -79.50-114.00 176.29   62
  39  ω   -125.00 -91.00   0.50    1.00    --  -79.50 -60.00 -22.16   68
  40  ω   -125.00 -91.00   0.50    1.00    --  -79.50 -60.00  96.85   68
  41  ω   -128.00 -97.00   0.50    1.00    --  -79.50-113.00  92.75   62
  42  ω   -128.00 -97.00   0.50    1.00    --  -79.50-113.00  45.96   62
  43  ω   -102.00 -31.00   0.50    1.00    --  -79.50 126.00 117.57  142
  44  ω   -124.00 -91.00   0.50    1.00    --  -79.50 -61.00-154.28   66
  45  ω   -117.00 -91.00   0.50    1.00    --  -79.50 -58.00-178.73   52
  46  ω    -89.00 -35.00   0.50    1.00    --  -79.50 130.00  17.25  108
  47  ω   -124.00 -99.00   0.50    1.00    --  -79.50 -64.00 -84.08   50
  48  ω   -117.00 -91.00   0.50    1.00    --  -79.50 -60.00 117.09   52
  49  ω   -118.00 -91.00   0.50    1.00    --  -79.50 -61.00 140.95   54
  50  ω   -128.00-103.00   0.50    1.00    --  -79.50-119.00  13.31   50
  51  ω    -89.00 -42.00   0.50    1.00    --  -79.50 135.00  80.92   94
  52  ω   -127.00-102.00   0.50    1.00    --  -79.50 -55.00-141.06   50
  53  ω   -120.00 -93.00   0.50    1.00    --  -79.50 -63.00-160.91   54
  54  ω   -118.00 -92.00   0.50    1.00    --  -79.50 -57.00  77.78   52
  55  ω   -120.00 -93.00   0.50    1.00    --  -79.50 -50.00 -50.71   54
  56  ω     56.00  82.00   0.50    1.00    --   82.37 -95.00   0.00   52
  57  ω     53.00  89.00   0.50    1.00    --   82.37 -95.00 -90.00   72
  58  ω     48.00  74.00   0.50    1.00    --   82.37 -95.00-120.00   52
  59  ω     56.00  99.00   0.50    1.00    --   82.37-112.00-120.00   86
  60  ω     71.00 122.00   0.50    1.00    --   82.37  15.00 -90.00  102
  61  ω     64.00 125.00   0.50    1.00    --   82.37  15.00   0.00  122
  62  ω    102.00 127.00   0.50    1.00    --   82.37  15.00-150.00   50
  63  ω     43.00  71.00   0.50    1.00    --   82.37-112.00  90.00   56
  64  ω     54.00  98.00   0.50    1.00    --   82.37-112.00  60.00   88
  65  ω    104.00 130.00   0.50    1.00    --   82.37  15.00-180.00   52
  66  ω     34.00  60.00   0.50    1.00    --   82.37-112.00 -60.00   52
  67  ω    104.00 130.00   0.50    1.00    --   85.25  64.00-121.92   52
  68  ω     99.00 126.00   0.50    1.00    --   85.25  54.00  -2.22   54
  69  ω    104.00 129.00   0.50    1.00    --   85.25 112.00  47.86   50
  70  ω     97.00 122.00   0.50    1.00    --   85.25  58.00 -37.87   50
  71  ω     39.00  98.00   0.50    1.00    --   85.25-109.00-176.83  118
  72  ω    104.00 129.00   0.50    1.00    --   85.25 113.00 -16.55   50
  73  ω    100.00 134.00   0.50    1.00    --   85.25  52.00  19.15   68

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            27730
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         70.060
_diffrn_reflns_theta_full        67.684
_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             5588
_reflns_number_gt                5522
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.872
_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       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'

_refine_special_details          
;
The data was refined as an inversion twin, with BASF 0.51.
All Hydrogen atoms except H1_1 and H2_1  were assigned to idealised positions. 
The coordinates of H1_1 and H2_1 were refined freely. 
;
_refine_ls_abs_structure_Flack   0.487(17)
_refine_ls_abs_structure_details 'H. D. Flack (1983)'
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5588
_refine_ls_number_parameters     383
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_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
B1_1 B 0.24149(16) 0.3202(4) 0.34927(13) 0.0243(6) Uani 1 1 d . . . . .
H2_1 H 0.2505(18) 0.435(4) 0.3622(15) 0.029 Uiso 1 1 d . U . . .
H1_1 H 0.2639(18) 0.237(3) 0.3895(15) 0.029 Uiso 1 1 d . U . . .
O2_1 O 0.28921(9) 0.28023(19) 0.28805(8) 0.0224(4) Uani 1 1 d . . . . .
S3_1 S 0.36217(3) 0.36251(6) 0.26686(3) 0.02209(14) Uani 1 1 d . . . . .
O4_1 O 0.36197(12) 0.5175(2) 0.28165(10) 0.0331(4) Uani 1 1 d . . . . .
O5_1 O 0.38166(11) 0.3136(2) 0.20322(9) 0.0334(4) Uani 1 1 d . . . . .
C6_1 C 0.44217(14) 0.2860(3) 0.32314(13) 0.0276(5) Uani 1 1 d . . . . .
F7_1 F 0.51375(9) 0.3404(2) 0.30852(9) 0.0405(4) Uani 1 1 d . . . . .
F8_1 F 0.44490(10) 0.13838(18) 0.31806(9) 0.0382(4) Uani 1 1 d . . . . .
F9_1 F 0.43062(9) 0.3203(2) 0.38569(7) 0.0377(4) Uani 1 1 d . . . . .
C1_2 C 0.14654(13) 0.2944(3) 0.33134(10) 0.0182(4) Uani 1 1 d . . . . .
N2_2 N 0.09553(11) 0.2832(2) 0.37925(9) 0.0204(4) Uani 1 1 d . . . . .
C3_2 C 0.01061(14) 0.2663(3) 0.35372(12) 0.0257(5) Uani 1 1 d . . . . .
H3A_2 H -0.023024 0.350647 0.367310 0.031 Uiso 1 1 calc R U . . .
H3AB_2 H -0.012962 0.172173 0.369003 0.031 Uiso 1 1 calc R U . . .
C4_2 C 0.01834(14) 0.2652(3) 0.27878(11) 0.0274(5) Uani 1 1 d . . . . .
H4A_2 H -0.000970 0.170001 0.259048 0.033 Uiso 1 1 calc R U . . .
H4AB_2 H -0.012534 0.348065 0.257178 0.033 Uiso 1 1 calc R U . . .
N5_2 N 0.10637(11) 0.2841(2) 0.27282(9) 0.0198(4) Uani 1 1 d . . . . .
C1_3 C 0.11891(13) 0.2997(3) 0.44858(10) 0.0193(4) Uani 1 1 d . . . . .
C2_3 C 0.12552(14) 0.4420(3) 0.47543(12) 0.0219(5) Uani 1 1 d . . . . .
C3_3 C 0.15334(14) 0.4557(3) 0.54185(12) 0.0231(5) Uani 1 1 d . . . . .
H3_3 H 0.158800 0.551893 0.560944 0.028 Uiso 1 1 calc R U . . .
C4_3 C 0.17307(13) 0.3318(3) 0.58036(11) 0.0235(5) Uani 1 1 d . . . . .
C5_3 C 0.16303(14) 0.1910(3) 0.55255(11) 0.0230(5) Uani 1 1 d . . . . .
H5_3 H 0.175118 0.105845 0.579046 0.028 Uiso 1 1 calc R U . . .
C6_3 C 0.13559(13) 0.1722(3) 0.48656(12) 0.0215(5) Uani 1 1 d . . . . .
C7_3 C 0.10502(18) 0.5797(3) 0.43564(13) 0.0310(6) Uani 1 1 d . . . . .
H7A_3 H 0.132461 0.665601 0.456598 0.046 Uiso 1 1 calc R U . . .
H7B_3 H 0.046355 0.595705 0.433624 0.046 Uiso 1 1 calc R U . . .
H7C_3 H 0.122901 0.567326 0.390786 0.046 Uiso 1 1 calc R U . . .
C8_3 C 0.20543(15) 0.3488(3) 0.65141(12) 0.0303(6) Uani 1 1 d . . . . .
H8A_3 H 0.177375 0.279294 0.679351 0.045 Uiso 1 1 calc R U . . .
H8B_3 H 0.196285 0.450872 0.666183 0.045 Uiso 1 1 calc R U . . .
H8C_3 H 0.263594 0.327369 0.654718 0.045 Uiso 1 1 calc R U . . .
C9_3 C 0.12580(17) 0.0186(3) 0.45760(13) 0.0300(6) Uani 1 1 d . . . . .
H9A_3 H 0.150734 -0.054257 0.488498 0.045 Uiso 1 1 calc R U . . .
H9B_3 H 0.152225 0.014055 0.415710 0.045 Uiso 1 1 calc R U . . .
H9C_3 H 0.068076 -0.003926 0.449740 0.045 Uiso 1 1 calc R U . . .
C1_4 C 0.13841(13) 0.3114(3) 0.20931(11) 0.0200(5) Uani 1 1 d . . . . .
C2_4 C 0.15403(14) 0.1902(3) 0.16921(12) 0.0244(5) Uani 1 1 d . . . . .
C3_4 C 0.18143(15) 0.2194(3) 0.10680(12) 0.0299(6) Uani 1 1 d . . . . .
H3_4 H 0.192439 0.138516 0.078579 0.036 Uiso 1 1 calc R U . . .
C4_4 C 0.19305(14) 0.3640(4) 0.08485(11) 0.0314(6) Uani 1 1 d . . . . .
C5_4 C 0.17727(15) 0.4811(3) 0.12678(13) 0.0292(6) Uani 1 1 d . . . . .
H5_4 H 0.185930 0.580065 0.112442 0.035 Uiso 1 1 calc R U . . .
C6_4 C 0.14914(14) 0.4577(3) 0.18916(12) 0.0236(5) Uani 1 1 d . . . . .
C7_4 C 0.14234(18) 0.0333(3) 0.19261(14) 0.0344(6) Uani 1 1 d . . . . .
H7A_4 H 0.164818 -0.036293 0.161361 0.052 Uiso 1 1 calc R U . . .
H7B_4 H 0.084415 0.013507 0.195381 0.052 Uiso 1 1 calc R U . . .
H7C_4 H 0.170163 0.020392 0.236314 0.052 Uiso 1 1 calc R U . . .
C8_4 C 0.22032(19) 0.3952(4) 0.01655(13) 0.0469(9) Uani 1 1 d . . . . .
H8A_4 H 0.265620 0.465578 0.019602 0.070 Uiso 1 1 calc R U . . .
H8B_4 H 0.175331 0.438092 -0.010841 0.070 Uiso 1 1 calc R U . . .
H8C_4 H 0.237730 0.302321 -0.003457 0.070 Uiso 1 1 calc R U . . .
C9_4 C 0.13118(18) 0.5868(3) 0.23312(15) 0.0351(6) Uani 1 1 d . . . . .
H9A_4 H 0.133203 0.679506 0.207912 0.053 Uiso 1 1 calc R U . . .
H9B_4 H 0.171526 0.590220 0.270557 0.053 Uiso 1 1 calc R U . . .
H9C_4 H 0.077109 0.574615 0.249527 0.053 Uiso 1 1 calc R U . . .
C1_5 C 0.33713(16) 0.7790(3) 0.16360(12) 0.0317(6) Uani 1 1 d . . . . .
H1_5 H 0.292866 0.744622 0.187091 0.038 Uiso 1 1 calc R U . . .
C2_5 C 0.38082(18) 0.6795(3) 0.12779(14) 0.0353(6) Uani 1 1 d . . . . .
H2_5 H 0.366422 0.577278 0.126687 0.042 Uiso 1 1 calc R U . . .
C3_5 C 0.44554(17) 0.7290(4) 0.09357(14) 0.0375(7) Uani 1 1 d . . . . .
H3_5 H 0.475595 0.660986 0.068896 0.045 Uiso 1 1 calc R U . . .
C4_5 C 0.46619(16) 0.8788(4) 0.09557(14) 0.0389(7) Uani 1 1 d . . . . .
H4_5 H 0.510469 0.913293 0.072135 0.047 Uiso 1 1 calc R U . . .
C5_5 C 0.42249(18) 0.9778(3) 0.13157(14) 0.0354(6) Uani 1 1 d . . . . .
H5_5 H 0.437010 1.079974 0.133128 0.042 Uiso 1 1 calc R U . . .
C6_5 C 0.35746(16) 0.9276(3) 0.16539(13) 0.0315(6) Uani 1 1 d . . . . .
H6_5 H 0.326979 0.995582 0.189737 0.038 Uiso 1 1 calc R U . . .
C1_6 C 0.57575(19) 0.3222(4) 0.03251(16) 0.0443(8) Uani 1 1 d . . . . .
H1_6 H 0.628276 0.324837 0.054202 0.053 Uiso 1 1 calc R U . . .
C2_6 C 0.5109(2) 0.3207(4) 0.06814(14) 0.0452(8) Uani 1 1 d . . . . .
H2_6 H 0.517518 0.320061 0.115010 0.054 Uiso 1 1 calc R U . . .
C3_6 C 0.4327(2) 0.3200(4) 0.03713(15) 0.0401(7) Uani 1 1 d . . . . .
H3_6 H 0.386401 0.318134 0.062534 0.048 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
B1_1 O2_1 1.554(3) . ?
B1_1 C1_2 1.608(3) . ?
B1_1 H2_1 1.07(3) . ?
B1_1 H1_1 1.15(3) . ?
O2_1 S3_1 1.5017(17) . ?
S3_1 O5_1 1.4192(18) . ?
S3_1 O4_1 1.426(2) . ?
S3_1 C6_1 1.828(3) . ?
C6_1 F9_1 1.331(3) . ?
C6_1 F7_1 1.332(3) . ?
C6_1 F8_1 1.332(3) . ?
C1_2 N5_2 1.327(3) . ?
C1_2 N2_2 1.330(3) . ?
N2_2 C1_3 1.442(3) . ?
N2_2 C3_2 1.475(3) . ?
C3_2 C4_2 1.533(3) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 N5_2 1.479(3) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
N5_2 C1_4 1.444(3) . ?
C1_3 C2_3 1.392(3) . ?
C1_3 C6_3 1.399(3) . ?
C2_3 C3_3 1.402(3) . ?
C2_3 C7_3 1.505(3) . ?
C3_3 C4_3 1.388(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.392(4) . ?
C4_3 C8_3 1.514(3) . ?
C5_3 C6_3 1.396(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C9_3 1.506(4) . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C1_4 C6_4 1.392(4) . ?
C1_4 C2_4 1.394(4) . ?
C2_4 C3_4 1.396(4) . ?
C2_4 C7_4 1.505(4) . ?
C3_4 C4_4 1.392(4) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.389(4) . ?
C4_4 C8_4 1.509(3) . ?
C5_4 C6_4 1.391(3) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C9_4 1.504(4) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C1_5 C6_5 1.378(4) . ?
C1_5 C2_5 1.384(4) . ?
C1_5 H1_5 0.9500 . ?
C2_5 C3_5 1.385(4) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.390(5) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.384(5) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.387(4) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C2_6 1.331(5) . ?
C1_6 C3_6 1.411(4) 2_655 ?
C1_6 H1_6 0.9500 . ?
C2_6 C3_6 1.402(5) . ?
C2_6 H2_6 0.9500 . ?
C3_6 H3_6 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
O2_1 B1_1 C1_2 108.90(18) . . ?
O2_1 B1_1 H2_1 110.4(16) . . ?
C1_2 B1_1 H2_1 108.3(16) . . ?
O2_1 B1_1 H1_1 105.0(15) . . ?
C1_2 B1_1 H1_1 109.4(15) . . ?
H2_1 B1_1 H1_1 115(2) . . ?
S3_1 O2_1 B1_1 124.89(15) . . ?
O5_1 S3_1 O4_1 119.85(12) . . ?
O5_1 S3_1 O2_1 109.86(11) . . ?
O4_1 S3_1 O2_1 114.15(11) . . ?
O5_1 S3_1 C6_1 104.74(12) . . ?
O4_1 S3_1 C6_1 104.35(12) . . ?
O2_1 S3_1 C6_1 101.53(10) . . ?
F9_1 C6_1 F7_1 108.0(2) . . ?
F9_1 C6_1 F8_1 108.2(2) . . ?
F7_1 C6_1 F8_1 108.3(2) . . ?
F9_1 C6_1 S3_1 111.48(17) . . ?
F7_1 C6_1 S3_1 110.01(18) . . ?
F8_1 C6_1 S3_1 110.71(18) . . ?
N5_2 C1_2 N2_2 110.03(19) . . ?
N5_2 C1_2 B1_1 129.85(19) . . ?
N2_2 C1_2 B1_1 120.11(19) . . ?
C1_2 N2_2 C1_3 124.06(18) . . ?
C1_2 N2_2 C3_2 112.68(18) . . ?
C1_3 N2_2 C3_2 123.01(18) . . ?
N2_2 C3_2 C4_2 102.26(18) . . ?
N2_2 C3_2 H3A_2 111.3 . . ?
C4_2 C3_2 H3A_2 111.3 . . ?
N2_2 C3_2 H3AB_2 111.3 . . ?
C4_2 C3_2 H3AB_2 111.3 . . ?
H3A_2 C3_2 H3AB_2 109.2 . . ?
N5_2 C4_2 C3_2 102.90(18) . . ?
N5_2 C4_2 H4A_2 111.2 . . ?
C3_2 C4_2 H4A_2 111.2 . . ?
N5_2 C4_2 H4AB_2 111.2 . . ?
C3_2 C4_2 H4AB_2 111.2 . . ?
H4A_2 C4_2 H4AB_2 109.1 . . ?
C1_2 N5_2 C1_4 126.48(18) . . ?
C1_2 N5_2 C4_2 112.12(18) . . ?
C1_4 N5_2 C4_2 120.69(18) . . ?
C2_3 C1_3 C6_3 122.0(2) . . ?
C2_3 C1_3 N2_2 119.1(2) . . ?
C6_3 C1_3 N2_2 118.9(2) . . ?
C1_3 C2_3 C3_3 118.0(2) . . ?
C1_3 C2_3 C7_3 122.5(2) . . ?
C3_3 C2_3 C7_3 119.5(2) . . ?
C4_3 C3_3 C2_3 121.5(2) . . ?
C4_3 C3_3 H3_3 119.3 . . ?
C2_3 C3_3 H3_3 119.3 . . ?
C3_3 C4_3 C5_3 119.0(2) . . ?
C3_3 C4_3 C8_3 120.8(2) . . ?
C5_3 C4_3 C8_3 120.3(2) . . ?
C4_3 C5_3 C6_3 121.5(2) . . ?
C4_3 C5_3 H5_3 119.3 . . ?
C6_3 C5_3 H5_3 119.3 . . ?
C5_3 C6_3 C1_3 118.0(2) . . ?
C5_3 C6_3 C9_3 120.4(2) . . ?
C1_3 C6_3 C9_3 121.6(2) . . ?
C2_3 C7_3 H7A_3 109.5 . . ?
C2_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C2_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C4_3 C8_3 H8A_3 109.5 . . ?
C4_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C4_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C6_3 C9_3 H9A_3 109.5 . . ?
C6_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C6_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C6_4 C1_4 C2_4 122.4(2) . . ?
C6_4 C1_4 N5_2 118.9(2) . . ?
C2_4 C1_4 N5_2 118.6(2) . . ?
C1_4 C2_4 C3_4 117.6(2) . . ?
C1_4 C2_4 C7_4 121.2(2) . . ?
C3_4 C2_4 C7_4 121.2(2) . . ?
C4_4 C3_4 C2_4 121.7(2) . . ?
C4_4 C3_4 H3_4 119.2 . . ?
C2_4 C3_4 H3_4 119.2 . . ?
C5_4 C4_4 C3_4 118.6(2) . . ?
C5_4 C4_4 C8_4 119.9(3) . . ?
C3_4 C4_4 C8_4 121.5(3) . . ?
C4_4 C5_4 C6_4 121.9(3) . . ?
C4_4 C5_4 H5_4 119.0 . . ?
C6_4 C5_4 H5_4 119.0 . . ?
C5_4 C6_4 C1_4 117.8(2) . . ?
C5_4 C6_4 C9_4 120.8(2) . . ?
C1_4 C6_4 C9_4 121.4(2) . . ?
C2_4 C7_4 H7A_4 109.5 . . ?
C2_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C2_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 C8_4 H8A_4 109.5 . . ?
C4_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C4_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C6_4 C9_4 H9A_4 109.5 . . ?
C6_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C6_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C6_5 C1_5 C2_5 120.4(3) . . ?
C6_5 C1_5 H1_5 119.8 . . ?
C2_5 C1_5 H1_5 119.8 . . ?
C1_5 C2_5 C3_5 120.0(3) . . ?
C1_5 C2_5 H2_5 120.0 . . ?
C3_5 C2_5 H2_5 120.0 . . ?
C2_5 C3_5 C4_5 119.5(3) . . ?
C2_5 C3_5 H3_5 120.2 . . ?
C4_5 C3_5 H3_5 120.2 . . ?
C5_5 C4_5 C3_5 120.2(3) . . ?
C5_5 C4_5 H4_5 119.9 . . ?
C3_5 C4_5 H4_5 119.9 . . ?
C4_5 C5_5 C6_5 119.9(3) . . ?
C4_5 C5_5 H5_5 120.0 . . ?
C6_5 C5_5 H5_5 120.0 . . ?
C1_5 C6_5 C5_5 119.9(3) . . ?
C1_5 C6_5 H6_5 120.1 . . ?
C5_5 C6_5 H6_5 120.1 . . ?
C2_6 C1_6 C3_6 120.6(3) . 2_655 ?
C2_6 C1_6 H1_6 119.7 . . ?
C3_6 C1_6 H1_6 119.7 2_655 . ?
C1_6 C2_6 C3_6 120.6(3) . . ?
C1_6 C2_6 H2_6 119.7 . . ?
C3_6 C2_6 H2_6 119.7 . . ?
C2_6 C3_6 C1_6 118.7(3) . 2_655 ?
C2_6 C3_6 H3_6 120.6 . . ?
C1_6 C3_6 H3_6 120.6 2_655 . ?

_refine_diff_density_max         0.285
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.038


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_MaDi171_MaJu_a
_database_code_depnum_ccdc_archive 'CCDC 2428375'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.2x (K.Radacki, 2005-21)'
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        2-SIMes
_chemical_name_common            (SIMes)BH2(SCP)
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H28 B N2 P S, 0.5(C6 H6)'
_chemical_formula_sum            'C25 H31 B N2 P S'
_chemical_formula_weight         433.36

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   7.51490(10)
_cell_length_b                   19.1431(2)
_cell_length_c                   17.13230(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.5620(10)
_cell_angle_gamma                90
_cell_volume                     2464.51(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27873
_cell_measurement_theta_min      3.4490
_cell_measurement_theta_max      74.3240


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    1.867
_shelx_estimated_absorpt_T_min   0.684
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021) Numerical 
absorption correction based on gaussian integration over a multifaceted 
crystal model Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0101
1 0 0 0.0205
0 1 -1 0.0662
1 1 1 0.0782
-1 -1 -1 0.0540
0 -1 0 0.0882
0 1 0 0.0843
0 1 1 0.1304
0 -1 -1 0.0992
0 0 1 0.1174
0 0 -1 0.0817
-1 1 1 0.0731
1 -1 -1 0.0648
1 0 -1 0.0518
-1 1 0 0.0394
-1 1 -1 0.0254
1 -1 1 0.0682
1 1 0 0.0461
1 0 1 0.0628
-1 0 -1 0.0353
0 -1 2 0.0945
0 1 -2 0.0736

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω     62.00  93.00   0.50    0.50    --   46.00  51.00  -3.02   62
   2  ω     75.00 130.00   0.50    0.50    --   83.50  20.00 150.95  110
   3  ω     54.00 129.00   0.50    0.50    --   80.41  15.00  30.00  150
   4  ω     54.00 129.00   0.50    0.50    --   80.41  15.00 -30.00  150
   5  ω     70.00 130.00   0.50    0.50    --   83.50  18.00-111.11  120
   6  ω     20.00  87.00   0.50    0.50    --   60.91-126.00-120.00  134
   7  ω     35.00  97.00   0.50    0.50    --   80.41-112.00-180.00  124
   8  ω     35.00  97.00   0.50    0.50    --   80.41-112.00 -30.00  124
   9  ω     35.00  97.00   0.50    0.50    --   80.41-112.00   0.00  124
  10  ω     35.00  97.00   0.50    0.50    --   80.41-112.00  30.00  124
  11  ω     35.00  97.00   0.50    0.50    --   80.41-112.00  60.00  124
  12  ω     35.00  97.00   0.50    0.50    --   80.41-112.00 120.00  124
  13  ω     35.00  97.00   0.50    0.50    --   80.41-112.00 150.00  124
  14  ω     35.00  97.00   0.50    0.50    --   80.41-112.00  90.00  124
  15  ω     35.00  97.00   0.50    0.50    --   80.41-112.00 -60.00  124
  16  ω     35.00  97.00   0.50    0.50    --   80.41-112.00 -90.00  124
  17  ω     40.00  86.00   0.50    0.50    --   80.41 -95.00 -60.00   92
  18  ω     35.00  97.00   0.50    0.50    --   80.41-112.00-120.00  124
  19  ω     35.00  97.00   0.50    0.50    --   80.41-112.00-150.00  124
  20  ω     51.00  93.00   0.50    0.50    --   83.50-101.00-179.19   84
  21  ω     40.00  86.00   0.50    0.50    --   80.41 -95.00-150.00   92
  22  ω     40.00  86.00   0.50    0.50    --   80.41 -95.00-120.00   92
  23  ω     40.00  86.00   0.50    0.50    --   80.41 -95.00 -90.00   92
  24  ω     20.00  66.00   0.50    0.50    --   60.91 -95.00   0.00   92
  25  ω    -99.00 -33.00   0.50    0.50    --  -79.50 121.00 105.41  132
  26  ω    -94.00 -30.00   0.50    0.50    --  -76.35 112.00  30.00  128
  27  ω    -94.00 -30.00   0.50    0.50    --  -76.35 112.00-180.00  128
  28  ω    -94.00 -30.00   0.50    0.50    --  -76.35 112.00 -90.00  128
  29  ω    -94.00 -30.00   0.50    0.50    --  -76.35 112.00  90.00  128
  30  ω    -94.00 -35.00   0.50    0.50    --  -79.50 108.00 111.18  118
  31  ω   -122.00 -94.00   0.50    0.50    --  -79.50 -64.00  93.62   56
  32  ω   -123.00 -93.00   0.50    0.50    --  -79.50 -60.00 151.51   60
  33  ω   -125.00 -94.00   0.50    0.50    --  -79.50 -55.00 130.13   62
  34  ω   -109.00 -78.00   0.50    0.50    --  -62.00 -48.00 157.74   62
  35  ω   -119.00 -89.00   0.50    0.50    --  -74.00 -55.00  99.89   60
  36  ω   -123.00 -92.00   0.50    0.50    --  -78.00 -58.00  45.81   62
  37  ω   -122.00 -92.00   0.50    0.50    --  -78.00 -59.00   1.92   60
  38  ω   -122.00 -89.00   0.50    0.50    --  -74.00 -42.00  59.55   66
  39  ω   -109.00 -78.00   0.50    0.50    --  -62.00 -48.00  11.38   62
  40  ω   -104.00 -74.00   0.50    0.50    --  -58.00 -51.00 -73.05   60
  41  ω   -109.00 -78.00   0.50    0.50    --  -62.00 -48.00-105.17   62
  42  ω   -128.00 -94.00   0.50    0.50    --  -79.50 -43.00 -42.87   68
  43  ω   -125.00 -87.00   0.50    0.50    --  -79.50-133.00  38.77   76
  44  ω   -125.00 -88.00   0.50    0.50    --  -79.50-130.00 -44.85   74
  45  ω   -126.00 -94.00   0.50    0.50    --  -79.50-118.00  62.62   64
  46  ω   -125.00 -90.00   0.50    0.50    --  -79.50-127.00 107.43   70

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            47497
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.462
_diffrn_reflns_theta_max         70.052
_diffrn_reflns_theta_full        67.684
_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             4681
_reflns_number_gt                4328
_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       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'

_refine_special_details          
;
All Hydrogen atoms except H1_1 and H2_1 were assigned to idealised positions. 
The coordinates of H1_1 and H2_1 were refined freely. 
The asymmetric unit contains half a benzene molecule
positioned on an inversion center and modelled as twofold disordered 
(RESI 51 and 52 BENZ) in a 58:42 ratio, with PARTs -1 and -2.
One Mes substituent was modelled as twofold disordered (RESI 3 and 13 MES) 
in an 85:15 ratio. The benzene rings in both disorders were idealized with AFIX 66
and the ADPs within the disorders were restrained to similarity with SIMU 0.003 and 0.005, respectively.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0616P)²+1.4453P] 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         4681
_refine_ls_number_parameters     402
_refine_ls_number_restraints     474
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      0.997
_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
B1_1 B 0.6531(2) 0.42827(10) 0.24681(11) 0.0285(4) Uani 1 1 d . . . . .
H1_1 H 0.718(3) 0.3844(10) 0.2816(11) 0.034 Uiso 1 1 d . U . . .
H2_1 H 0.697(3) 0.4812(10) 0.2664(11) 0.034 Uiso 1 1 d . U . . .
S2_1 S 0.72763(6) 0.42262(2) 0.13726(2) 0.03325(13) Uani 1 1 d . . . . .
C3_1 C 0.7770(2) 0.33889(10) 0.12458(10) 0.0375(4) Uani 1 1 d . . . . .
P4_1 P 0.82323(9) 0.26096(3) 0.10729(4) 0.05573(18) Uani 1 1 d . . . . .
C1_2 C 0.4393(2) 0.42397(8) 0.25109(9) 0.0266(3) Uani 1 1 d . . . . .
N2_2 N 0.34641(18) 0.36994(7) 0.27776(9) 0.0314(3) Uani 1 1 d . . . . .
C3_2 C 0.1523(2) 0.38367(9) 0.27875(12) 0.0368(4) Uani 1 1 d . . . . .
H3A_2 H 0.104543 0.379841 0.332235 0.044 Uiso 1 1 calc R U . . .
H3B_2 H 0.087001 0.351065 0.243953 0.044 Uiso 1 1 calc R U . . .
C4_2 C 0.1410(2) 0.45862(10) 0.24861(12) 0.0385(4) Uani 1 1 d . . . . .
H4A_2 H 0.066406 0.461500 0.200771 0.046 Uiso 1 1 calc R U . . .
H4B_2 H 0.091879 0.490320 0.288650 0.046 Uiso 1 1 calc R U . . .
N5_2 N 0.32793(18) 0.47564(7) 0.23200(8) 0.0282(3) Uani 1 1 d . . . . .
C1_3 C 0.4159(4) 0.30417(8) 0.30233(13) 0.0327(5) Uani 0.848(5) 1 d G U P A 1
C2_3 C 0.4229(3) 0.24858(10) 0.25025(12) 0.0352(5) Uani 0.848(5) 1 d G U P A 1
C3_3 C 0.4859(2) 0.18395(8) 0.27508(16) 0.0399(6) Uani 0.848(5) 1 d G U P A 1
H3_3 H 0.490673 0.145953 0.239484 0.048 Uiso 0.848(5) 1 calc R U P A 1
C4_3 C 0.5419(2) 0.17490(8) 0.35198(17) 0.0398(6) Uani 0.848(5) 1 d G U P A 1
C5_3 C 0.5349(2) 0.23048(11) 0.40405(13) 0.0373(6) Uani 0.848(5) 1 d G U P A 1
H5_3 H 0.573219 0.224299 0.456613 0.045 Uiso 0.848(5) 1 calc R U P A 1
C6_3 C 0.4719(4) 0.29512(9) 0.37923(12) 0.0359(5) Uani 0.848(5) 1 d G U P A 1
C7_3 C 0.3557(4) 0.25668(14) 0.16722(19) 0.0413(6) Uani 0.848(5) 1 d . U P A 1
H7A_3 H 0.225484 0.259441 0.167004 0.062 Uiso 0.848(5) 1 calc R U P A 1
H7B_3 H 0.393260 0.216345 0.136243 0.062 Uiso 0.848(5) 1 calc R U P A 1
H7C_3 H 0.404831 0.299485 0.144638 0.062 Uiso 0.848(5) 1 calc R U P A 1
C8_3 C 0.6076(3) 0.10401(14) 0.3797(2) 0.0537(8) Uani 0.848(5) 1 d . U P A 1
H8A_3 H 0.511259 0.079570 0.406481 0.081 Uiso 0.848(5) 1 calc R U P A 1
H8B_3 H 0.708306 0.110360 0.415819 0.081 Uiso 0.848(5) 1 calc R U P A 1
H8C_3 H 0.645796 0.076360 0.334738 0.081 Uiso 0.848(5) 1 calc R U P A 1
C9_3 C 0.4659(6) 0.35580(17) 0.4362(2) 0.0419(7) Uani 0.848(5) 1 d . U P A 1
H9A_3 H 0.525743 0.342462 0.485069 0.063 Uiso 0.848(5) 1 calc R U P A 1
H9B_3 H 0.341644 0.367809 0.446821 0.063 Uiso 0.848(5) 1 calc R U P A 1
H9C_3 H 0.526243 0.396280 0.413592 0.063 Uiso 0.848(5) 1 calc R U P A 1
C1_13 C 0.422(3) 0.3093(6) 0.3142(8) 0.0349(13) Uani 0.152(5) 1 d G U P A 2
C2_13 C 0.435(2) 0.2467(7) 0.2734(7) 0.0397(13) Uani 0.152(5) 1 d G U P A 2
C3_13 C 0.4973(16) 0.1870(5) 0.3109(9) 0.0373(12) Uani 0.152(5) 1 d G U P A 2
H3_13 H 0.505872 0.144275 0.283074 0.045 Uiso 0.152(5) 1 calc R U P A 2
C4_13 C 0.5472(14) 0.1899(5) 0.3892(9) 0.0393(14) Uani 0.152(5) 1 d G U P A 2
C5_13 C 0.5347(16) 0.2525(7) 0.4300(7) 0.0384(13) Uani 0.152(5) 1 d G U P A 2
H5_13 H 0.568800 0.254465 0.483455 0.046 Uiso 0.152(5) 1 calc R U P A 2
C6_13 C 0.472(2) 0.3122(6) 0.3925(8) 0.0315(13) Uani 0.152(5) 1 d G U P A 2
C7_13 C 0.388(2) 0.2507(8) 0.2056(14) 0.045(2) Uani 0.152(5) 1 d . U P A 2
H7A_13 H 0.367410 0.203721 0.184731 0.067 Uiso 0.152(5) 1 calc R U P A 2
H7B_13 H 0.481099 0.273853 0.175318 0.067 Uiso 0.152(5) 1 calc R U P A 2
H7C_13 H 0.277748 0.277920 0.201818 0.067 Uiso 0.152(5) 1 calc R U P A 2
C8_13 C 0.603(2) 0.1220(8) 0.4287(13) 0.050(3) Uani 0.152(5) 1 d . U P A 2
H8A_13 H 0.498476 0.099170 0.450868 0.074 Uiso 0.152(5) 1 calc R U P A 2
H8B_13 H 0.689482 0.132110 0.470451 0.074 Uiso 0.152(5) 1 calc R U P A 2
H8C_13 H 0.657686 0.090987 0.390191 0.074 Uiso 0.152(5) 1 calc R U P A 2
C9_13 C 0.460(3) 0.3806(10) 0.4352(14) 0.039(3) Uani 0.152(5) 1 d . U P A 2
H9A_13 H 0.484452 0.373026 0.490862 0.058 Uiso 0.152(5) 1 calc R U P A 2
H9B_13 H 0.339761 0.399864 0.428608 0.058 Uiso 0.152(5) 1 calc R U P A 2
H9C_13 H 0.546947 0.413413 0.414075 0.058 Uiso 0.152(5) 1 calc R U P A 2
C1_4 C 0.3753(2) 0.54083(8) 0.19618(9) 0.0277(3) Uani 1 1 d . . . . .
C2_4 C 0.4301(2) 0.59655(9) 0.24301(10) 0.0304(4) Uani 1 1 d . . . . .
C3_4 C 0.4719(2) 0.65921(8) 0.20647(10) 0.0315(4) Uani 1 1 d . . . . .
H3_4 H 0.513039 0.697299 0.237254 0.038 Uiso 1 1 calc R U . . .
C4_4 C 0.4550(2) 0.66769(8) 0.12615(10) 0.0296(3) Uani 1 1 d . . . . .
C5_4 C 0.3961(2) 0.61141(9) 0.08167(10) 0.0295(3) Uani 1 1 d . . . . .
H5_4 H 0.382629 0.616987 0.026830 0.035 Uiso 1 1 calc R U . . .
C6_4 C 0.3563(2) 0.54707(8) 0.11513(9) 0.0280(3) Uani 1 1 d . . . . .
C7_4 C 0.4411(3) 0.58904(10) 0.33067(11) 0.0396(4) Uani 1 1 d . . . . .
H7A_4 H 0.326096 0.573071 0.350423 0.059 Uiso 1 1 calc R U . . .
H7B_4 H 0.470910 0.634306 0.354109 0.059 Uiso 1 1 calc R U . . .
H7C_4 H 0.533358 0.554885 0.344378 0.059 Uiso 1 1 calc R U . . .
C8_4 C 0.4960(2) 0.73667(9) 0.08759(11) 0.0356(4) Uani 1 1 d . . . . .
H8A_4 H 0.385009 0.762349 0.078227 0.053 Uiso 1 1 calc R U . . .
H8B_4 H 0.555243 0.728236 0.037762 0.053 Uiso 1 1 calc R U . . .
H8C_4 H 0.574362 0.764218 0.121741 0.053 Uiso 1 1 calc R U . . .
C9_4 C 0.2924(2) 0.48683(9) 0.06541(10) 0.0339(4) Uani 1 1 d . . . . .
H9A_4 H 0.164701 0.479796 0.073363 0.051 Uiso 1 1 calc R U . . .
H9B_4 H 0.357053 0.444332 0.080286 0.051 Uiso 1 1 calc R U . . .
H9C_4 H 0.313984 0.497262 0.010309 0.051 Uiso 1 1 calc R U . . .
C1_51 C -0.111(3) 0.4782(13) 0.4341(8) 0.0421(18) Uani 0.289(4) 1 d G U P B -1
H1_51 H -0.188141 0.467394 0.391691 0.050 Uiso 0.289(4) 1 calc R U P B -1
C2_51 C -0.054(3) 0.4257(12) 0.4846(9) 0.0419(17) Uani 0.289(4) 1 d G U P B -1
H2_51 H -0.092939 0.379018 0.476719 0.050 Uiso 0.289(4) 1 calc R U P B -1
C3_51 C 0.059(3) 0.4416(12) 0.5467(8) 0.0420(17) Uani 0.289(4) 1 d G U P B -1
H3_51 H 0.097917 0.405705 0.581261 0.050 Uiso 0.289(4) 1 calc R U P B -1
C4_51 C 0.116(3) 0.5099(12) 0.5583(8) 0.0413(18) Uani 0.289(4) 1 d G U P B -1
H4_51 H 0.193572 0.520769 0.600776 0.050 Uiso 0.289(4) 1 calc R U P B -1
C5_51 C 0.060(3) 0.5624(12) 0.5078(8) 0.0416(18) Uani 0.289(4) 1 d G U P B -1
H5_51 H 0.098371 0.609145 0.515750 0.050 Uiso 0.289(4) 1 calc R U P B -1
C6_51 C -0.054(3) 0.5466(12) 0.4457(8) 0.0423(17) Uani 0.289(4) 1 d G U P B -1
H6_51 H -0.092485 0.582459 0.411207 0.051 Uiso 0.289(4) 1 calc R U P B -1
C1_52 C 0.0067(18) 0.5599(5) 0.4898(7) 0.0422(18) Uani 0.211(4) 1 d G U P B -2
H1_52 H 0.012079 0.608834 0.480654 0.051 Uiso 0.211(4) 1 calc R U P B -2
C2_52 C -0.0852(15) 0.5169(7) 0.4379(6) 0.0421(18) Uani 0.211(4) 1 d G U P B -2
H2_52 H -0.142662 0.536436 0.393359 0.051 Uiso 0.211(4) 1 calc R U P B -2
C3_52 C -0.0931(13) 0.4454(7) 0.4513(7) 0.0422(17) Uani 0.211(4) 1 d G U P B -2
H3_52 H -0.155887 0.415988 0.415850 0.051 Uiso 0.211(4) 1 calc R U P B -2
C4_52 C -0.0090(16) 0.4168(5) 0.5165(8) 0.0428(18) Uani 0.211(4) 1 d G U P B -2
H4_52 H -0.014371 0.367937 0.525635 0.051 Uiso 0.211(4) 1 calc R U P B -2
C5_52 C 0.0829(15) 0.4598(6) 0.5684(7) 0.0417(17) Uani 0.211(4) 1 d G U P B -2
H5_52 H 0.140371 0.440333 0.612930 0.050 Uiso 0.211(4) 1 calc R U P B -2
C6_52 C 0.0908(16) 0.5314(6) 0.5550(7) 0.0410(18) Uani 0.211(4) 1 d G U P B -2
H6_52 H 0.153598 0.560781 0.590441 0.049 Uiso 0.211(4) 1 calc R U P B -2


_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
B1_1 C1_2 1.611(2) . ?
B1_1 S2_1 1.9670(19) . ?
S2_1 C3_1 1.6600(19) . ?
C3_1 P4_1 1.5606(19) . ?
C1_2 N2_2 1.331(2) . ?
C1_2 N5_2 1.335(2) . ?
N2_2 C1_3 1.4250(18) . ?
N2_2 C1_13 1.434(8) . ?
N2_2 C3_2 1.483(2) . ?
C3_2 C4_2 1.527(2) . ?
C4_2 N5_2 1.472(2) . ?
N5_2 C1_4 1.437(2) . ?
C1_3 C2_3 1.3900 . ?
C1_3 C6_3 1.3900 . ?
C2_3 C3_3 1.3900 . ?
C2_3 C7_3 1.513(3) . ?
C3_3 C4_3 1.3900 . ?
C4_3 C5_3 1.3900 . ?
C4_3 C8_3 1.519(3) . ?
C5_3 C6_3 1.3900 . ?
C6_3 C9_3 1.518(4) . ?
C1_13 C2_13 1.3900 . ?
C1_13 C6_13 1.3900 . ?
C2_13 C7_13 1.21(2) . ?
C2_13 C3_13 1.3900 . ?
C3_13 C4_13 1.3900 . ?
C4_13 C5_13 1.3900 . ?
C4_13 C8_13 1.523(16) . ?
C5_13 C6_13 1.3900 . ?
C6_13 C9_13 1.50(2) . ?
C1_4 C2_4 1.394(2) . ?
C1_4 C6_4 1.400(2) . ?
C2_4 C3_4 1.390(2) . ?
C2_4 C7_4 1.510(2) . ?
C3_4 C4_4 1.390(2) . ?
C4_4 C5_4 1.390(2) . ?
C4_4 C8_4 1.510(2) . ?
C5_4 C6_4 1.392(2) . ?
C6_4 C9_4 1.509(2) . ?
C1_51 C2_51 1.3900 . ?
C1_51 C6_51 1.3900 . ?
C2_51 C3_51 1.3900 . ?
C3_51 C4_51 1.3900 . ?
C4_51 C5_51 1.3900 . ?
C5_51 C6_51 1.3900 . ?
C1_52 C2_52 1.3900 . ?
C1_52 C6_52 1.3900 . ?
C2_52 C3_52 1.3900 . ?
C3_52 C4_52 1.3900 . ?
C4_52 C5_52 1.3900 . ?
C5_52 C6_52 1.3900 . ?

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_2 B1_1 S2_1 109.52(11) . . ?
C3_1 S2_1 B1_1 104.13(8) . . ?
P4_1 C3_1 S2_1 176.57(13) . . ?
N2_2 C1_2 N5_2 109.27(14) . . ?
N2_2 C1_2 B1_1 125.59(14) . . ?
N5_2 C1_2 B1_1 125.06(14) . . ?
C1_2 N2_2 C1_3 126.56(18) . . ?
C1_2 N2_2 C1_13 124.8(8) . . ?
C1_2 N2_2 C3_2 112.69(13) . . ?
C1_3 N2_2 C3_2 120.74(17) . . ?
C1_13 N2_2 C3_2 121.7(8) . . ?
N2_2 C3_2 C4_2 102.36(13) . . ?
N5_2 C4_2 C3_2 102.91(13) . . ?
C1_2 N5_2 C1_4 126.21(14) . . ?
C1_2 N5_2 C4_2 112.71(13) . . ?
C1_4 N5_2 C4_2 121.03(13) . . ?
C2_3 C1_3 C6_3 120.0 . . ?
C2_3 C1_3 N2_2 120.18(14) . . ?
C6_3 C1_3 N2_2 119.79(14) . . ?
C1_3 C2_3 C3_3 120.0 . . ?
C1_3 C2_3 C7_3 120.72(15) . . ?
C3_3 C2_3 C7_3 119.24(15) . . ?
C4_3 C3_3 C2_3 120.0 . . ?
C3_3 C4_3 C5_3 120.0 . . ?
C3_3 C4_3 C8_3 120.16(19) . . ?
C5_3 C4_3 C8_3 119.83(19) . . ?
C4_3 C5_3 C6_3 120.0 . . ?
C5_3 C6_3 C1_3 120.0 . . ?
C5_3 C6_3 C9_3 119.77(18) . . ?
C1_3 C6_3 C9_3 120.23(18) . . ?
C2_13 C1_13 C6_13 120.0 . . ?
C2_13 C1_13 N2_2 120.5(9) . . ?
C6_13 C1_13 N2_2 119.3(9) . . ?
C7_13 C2_13 C1_13 113.9(13) . . ?
C7_13 C2_13 C3_13 126.1(13) . . ?
C1_13 C2_13 C3_13 120.0 . . ?
C4_13 C3_13 C2_13 120.0 . . ?
C3_13 C4_13 C5_13 120.0 . . ?
C3_13 C4_13 C8_13 117.7(11) . . ?
C5_13 C4_13 C8_13 122.2(11) . . ?
C6_13 C5_13 C4_13 120.0 . . ?
C5_13 C6_13 C1_13 120.0 . . ?
C5_13 C6_13 C9_13 120.8(11) . . ?
C1_13 C6_13 C9_13 119.2(11) . . ?
C2_4 C1_4 C6_4 122.15(15) . . ?
C2_4 C1_4 N5_2 119.45(14) . . ?
C6_4 C1_4 N5_2 118.33(14) . . ?
C3_4 C2_4 C1_4 117.87(15) . . ?
C3_4 C2_4 C7_4 121.30(15) . . ?
C1_4 C2_4 C7_4 120.82(15) . . ?
C4_4 C3_4 C2_4 121.86(15) . . ?
C5_4 C4_4 C3_4 118.53(15) . . ?
C5_4 C4_4 C8_4 120.23(15) . . ?
C3_4 C4_4 C8_4 121.22(15) . . ?
C4_4 C5_4 C6_4 121.91(15) . . ?
C5_4 C6_4 C1_4 117.64(15) . . ?
C5_4 C6_4 C9_4 120.79(15) . . ?
C1_4 C6_4 C9_4 121.57(15) . . ?
C2_51 C1_51 C6_51 120.0 . . ?
C1_51 C2_51 C3_51 120.0 . . ?
C2_51 C3_51 C4_51 120.0 . . ?
C5_51 C4_51 C3_51 120.0 . . ?
C6_51 C5_51 C4_51 120.0 . . ?
C5_51 C6_51 C1_51 120.0 . . ?
C2_52 C1_52 C6_52 120.0 . . ?
C3_52 C2_52 C1_52 120.0 . . ?
C2_52 C3_52 C4_52 120.0 . . ?
C3_52 C4_52 C5_52 120.0 . . ?
C6_52 C5_52 C4_52 120.0 . . ?
C5_52 C6_52 C1_52 120.0 . . ?

_refine_diff_density_max         0.528
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.043


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_MaJu054_MaJu_autored_a
_database_code_depnum_ccdc_archive 'CCDC 2428370'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_MaJu054_MaJu_autored_a 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          6 Report
RESPONSE: reflection hidden by beamstop
;


_audit_creation_method           'CIF-fill 1.3q (K.Radacki, 2005-22)'
_audit_creation_date             2023-02-23
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C37 H49 B12 N2 P S'
_chemical_formula_sum            'C37 H49 B12 N2 P S'
_chemical_formula_weight         714.53
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   20.8665(2)
_cell_length_b                   8.27010(10)
_cell_length_c                   23.3283(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.2580(10)
_cell_angle_gamma                90
_cell_volume                     4025.68(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16044
_cell_measurement_theta_min      3.7750
_cell_measurement_theta_max      75.1100

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.371
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.68a (Rigaku Oxford Diffraction, 2022) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown from saturated solution. For data collection the crystal 
 was immersed in a film of perfluoropolyether oil, mounted on a polyimide 
 loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 -1 0.0518
-1 0 0 0.0550
1 0 1 0.0215
-2 -1 2 0.0492
2 1 1 0.0896
-2 -1 1 0.0542
-2 -1 0 0.0565
-2 -1 -1 0.0554
-2 -1 -2 0.0523
1 1 -2 0.0863
0 0 -1 0.0131
0 0 1 0.0094
1 2 0 0.1015
0 1 2 0.0783
-1 2 0 0.0975
-2 2 -1 0.0916
-2 1 0 0.0804
2 0 -1 0.0304

_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.975
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     99.00 125.00   0.50    0.60    --   85.25  56.00 123.36   52
  2  ω     95.00 127.00   0.50    0.60    --   85.25 137.00 -37.93   64
  3  ω    102.00 131.00   0.50    0.60    --   85.25 122.00 -69.75   58
  4  ω    101.00 126.00   0.50    0.60    --   85.25 118.00 -56.34   50
  5  ω    102.00 132.00   0.50    0.60    --   85.25  52.00-120.34   60
  6  ω     99.00 124.00   0.50    0.60    --   85.25  56.00-106.75   50
  7  ω    100.00 126.00   0.50    0.60    --   85.25  50.00 -42.83   52
  8  ω    100.00 128.00   0.50    0.60    --   85.25  50.00 -19.91   56
  9  ω    100.00 131.00   0.50    0.60    --   85.25  47.00  76.06   62
 10  ω     86.00 112.00   0.50    0.60    --   85.25  24.00  73.46   52
 11  ω     98.00 123.00   0.50    0.60    --   85.25  55.00  24.26   50
 12  ω    104.00 130.00   0.50    0.60    --   85.25  45.00 -65.19   52
 13  ω     98.00 124.00   0.50    0.60    --   85.25  44.00-138.12   52
 14  ω     72.00  98.00   0.50    0.60    --   58.57  15.00-120.00   52
 15  ω     50.00  77.00   0.50    0.60    --   85.25 -76.00 -50.90   54
 16  ω     69.00  97.00   0.50    0.60    --   85.25-116.00-133.08   56
 17  ω     46.00  98.00   0.50    0.60    --   85.25-117.00-175.65  104
 18  ω     50.00  76.00   0.50    0.60    --   85.25-136.00-171.83   52
 19  ω     42.00  99.00   0.50    0.60    --   85.25-126.00  94.85  114
 20  ω     53.00  99.00   0.50    0.60    --   85.25-124.00 124.95   92
 21  ω     43.00  68.00   0.50    0.60    --   82.28-114.00 119.00   50
 22  ω     42.00  93.00   0.50    0.60    --   85.25 -97.00 118.10  102
 23  ω     45.00  91.00   0.50    0.60    --   71.34-114.00 119.00   92
 24  ω     59.00  90.00   0.50    0.60    --   85.25 -92.00 173.47   62
 25  ω     22.00  47.00   0.50    0.60    --   58.57-114.00 119.00   50
 26  ω     53.00  83.00   0.50    0.60    --   85.25 -89.00  12.08   60
 27  ω     43.00  68.00   0.50    0.60    --   85.25 -95.00 -10.24   50
 28  ω     47.00  91.00   0.50    0.60    --   85.25-102.00-117.73   88
 29  ω     51.00  92.00   0.50    0.60    --   85.25-100.00-146.02   82
 30  ω     48.00  75.00   0.50    0.60    --   85.25 -85.00-111.04   54
 31  ω    -52.00 -17.00   0.50    0.60    --  -60.16 114.00-150.00   70
 32  ω    -88.00 -63.00   0.50    0.60    --  -76.35 114.00-150.00   50
 33  ω    -84.00 -25.00   0.50    0.60    --  -69.76 114.00-150.00  118
 34  ω    -88.00 -39.00   0.50    0.60    --  -74.00 104.00 146.36   98
 35  ω    -79.00 -53.00   0.50    0.60    --  -79.50  88.00 165.21   52
 36  ω   -125.00 -91.00   0.50    0.60    --  -79.50 -61.00 149.26   68
 37  ω   -102.00 -74.00   0.50    0.60    --  -58.00 -52.00-163.50   56
 38  ω   -118.00 -91.00   0.50    0.60    --  -74.00 -57.00-175.54   54
 39  ω   -127.00-101.00   0.50    0.60    --  -79.50 -52.00 -83.31   52
 40  ω   -118.00 -89.00   0.50    0.60    --  -70.00 -46.00 -71.19   58
 41  ω    -95.00 -60.00   0.50    0.60    --  -46.00 -42.00  74.12   70
 42  ω   -124.00 -84.00   0.50    0.60    --  -79.50-138.00 -59.60   80
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0197631000
_diffrn_orient_matrix_UB_12      -0.1767365000
_diffrn_orient_matrix_UB_13      -0.0111683000
_diffrn_orient_matrix_UB_21      0.0711157000
_diffrn_orient_matrix_UB_22      0.0485850000
_diffrn_orient_matrix_UB_23      0.0043886000
_diffrn_orient_matrix_UB_31      -0.0010362000
_diffrn_orient_matrix_UB_32      -0.0334858000
_diffrn_orient_matrix_UB_33      0.0649347000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            43845
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.790
_diffrn_reflns_theta_max         75.387
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8197
_reflns_number_gt                6821
_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       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_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+2.0816P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8197
_refine_ls_number_parameters     493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.1028
_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
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.044
_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_
_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
B1_1 B 0.71523(8) 0.4895(2) 0.62657(7) 0.0212(4) Uani 1 1 d . . . . .
H6_1 H 0.6969(8) 0.363(2) 0.6311(7) 0.019(4) Uiso 1 1 d . . . . .
C2_1 C 0.79510(7) 0.4775(2) 0.62491(7) 0.0229(3) Uani 1 1 d . . . . .
S3_1 S 0.81339(2) 0.36450(5) 0.55708(2) 0.02410(10) Uani 1 1 d . . . . .
B4_1 B 0.74585(9) 0.4166(2) 0.51475(8) 0.0243(4) Uani 1 1 d . . . . .
P5_1 P 0.69061(2) 0.56731(6) 0.54758(2) 0.02779(11) Uani 1 1 d . . . . .
H7_1 H 0.6355(12) 0.508(3) 0.5354(10) 0.060(7) Uiso 1 1 d . . . . .
C1_2 C 0.83647(7) 0.6286(2) 0.62673(7) 0.0248(3) Uani 1 1 d . . . . .
C2_2 C 0.83570(8) 0.7636(2) 0.59129(8) 0.0304(4) Uani 1 1 d . . . . .
H2_2 H 0.806351 0.770108 0.560126 0.037 Uiso 1 1 calc R U . . .
C3_2 C 0.87850(9) 0.8891(2) 0.60206(9) 0.0367(4) Uani 1 1 d . . . . .
H3_2 H 0.878088 0.982102 0.578161 0.044 Uiso 1 1 calc R U . . .
C4_2 C 0.92198(9) 0.8800(3) 0.64750(9) 0.0394(5) Uani 1 1 d . . . . .
H4_2 H 0.950620 0.967187 0.654467 0.047 Uiso 1 1 calc R U . . .
C5_2 C 0.92377(8) 0.7451(3) 0.68255(8) 0.0351(4) Uani 1 1 d . . . . .
H5_2 H 0.953610 0.738768 0.713348 0.042 Uiso 1 1 calc R U . . .
C6_2 C 0.88116(8) 0.6184(2) 0.67204(7) 0.0277(4) Uani 1 1 d . . . . .
C7_2 C 0.87347(8) 0.4624(2) 0.70061(7) 0.0280(4) Uani 1 1 d . . . . .
C8_2 C 0.90739(8) 0.3921(3) 0.74597(8) 0.0357(4) Uani 1 1 d . . . . .
H8_2 H 0.940437 0.450269 0.765079 0.043 Uiso 1 1 calc R U . . .
C9_2 C 0.89193(9) 0.2358(3) 0.76261(8) 0.0379(5) Uani 1 1 d . . . . .
H9_2 H 0.914863 0.186288 0.793199 0.045 Uiso 1 1 calc R U . . .
C10_2 C 0.84327(9) 0.1508(3) 0.73502(7) 0.0344(4) Uani 1 1 d . . . . .
H10_2 H 0.833635 0.043425 0.746660 0.041 Uiso 1 1 calc R U . . .
C11_2 C 0.80852(8) 0.2214(2) 0.69050(7) 0.0286(4) Uani 1 1 d . . . . .
H11_2 H 0.774786 0.163850 0.672173 0.034 Uiso 1 1 calc R U . . .
C12_2 C 0.82390(7) 0.3771(2) 0.67333(7) 0.0242(3) Uani 1 1 d . . . . .
C1_3 C 0.73872(8) 0.3348(2) 0.45370(7) 0.0220(3) Uani 1 1 d . . . . .
N2_3 N 0.68468(7) 0.26540(18) 0.43583(6) 0.0246(3) Uani 1 1 d . . . . .
C3_3 C 0.69348(10) 0.1875(3) 0.37948(8) 0.0407(5) Uani 1 1 d . . . . .
H3A_3 H 0.658894 0.218385 0.352436 0.049 Uiso 1 1 calc R U . . .
H3B_3 H 0.694515 0.068218 0.383113 0.049 Uiso 1 1 calc R U . . .
C4_3 C 0.75795(9) 0.2530(2) 0.36007(7) 0.0317(4) Uani 1 1 d . . . . .
H4A_3 H 0.786106 0.165225 0.346084 0.038 Uiso 1 1 calc R U . . .
H4B_3 H 0.752718 0.335076 0.329514 0.038 Uiso 1 1 calc R U . . .
N5_3 N 0.78357(7) 0.32620(18) 0.41362(6) 0.0255(3) Uani 1 1 d . . . . .
C1_4 C 0.63038(8) 0.2287(2) 0.47122(7) 0.0249(3) Uani 1 1 d . . . . .
C2_4 C 0.63714(9) 0.1156(2) 0.51530(7) 0.0297(4) Uani 1 1 d . . . . .
C3_4 C 0.58369(10) 0.0857(2) 0.54918(7) 0.0353(4) Uani 1 1 d . . . . .
H3_4 H 0.587280 0.010494 0.579820 0.042 Uiso 1 1 calc R U . . .
C4_4 C 0.52552(10) 0.1616(2) 0.53974(8) 0.0359(4) Uani 1 1 d . . . . .
C5_4 C 0.52038(9) 0.2707(2) 0.49434(7) 0.0314(4) Uani 1 1 d . . . . .
H5_4 H 0.480423 0.321991 0.487092 0.038 Uiso 1 1 calc R U . . .
C6_4 C 0.57240(8) 0.3061(2) 0.45942(7) 0.0267(4) Uani 1 1 d . . . . .
C7_4 C 0.69890(10) 0.0258(2) 0.52611(9) 0.0423(5) Uani 1 1 d . . . . .
H7A_4 H 0.723809 0.021405 0.490633 0.063 Uiso 1 1 calc R U . . .
H7B_4 H 0.689299 -0.084339 0.538949 0.063 Uiso 1 1 calc R U . . .
H7C_4 H 0.723727 0.082045 0.555778 0.063 Uiso 1 1 calc R U . . .
C8_4 C 0.46875(11) 0.1256(3) 0.57755(9) 0.0484(6) Uani 1 1 d . . . . .
H8A_4 H 0.464692 0.008445 0.582569 0.073 Uiso 1 1 calc R U . . .
H8B_4 H 0.429675 0.168122 0.559610 0.073 Uiso 1 1 calc R U . . .
H8C_4 H 0.475039 0.176991 0.615017 0.073 Uiso 1 1 calc R U . . .
C9_4 C 0.56634(9) 0.4266(3) 0.41158(8) 0.0349(4) Uani 1 1 d . . . . .
H9A_4 H 0.602368 0.502495 0.413266 0.052 Uiso 1 1 calc R U . . .
H9B_4 H 0.526000 0.486191 0.415536 0.052 Uiso 1 1 calc R U . . .
H9C_4 H 0.566685 0.369835 0.374709 0.052 Uiso 1 1 calc R U . . .
C1_5 C 0.84376(8) 0.4118(2) 0.41485(7) 0.0252(4) Uani 1 1 d . . . . .
C2_5 C 0.84328(8) 0.5790(2) 0.40730(7) 0.0303(4) Uani 1 1 d . . . . .
C3_5 C 0.90163(9) 0.6595(3) 0.40879(8) 0.0357(4) Uani 1 1 d . . . . .
H3_5 H 0.902153 0.773580 0.404061 0.043 Uiso 1 1 calc R U . . .
C4_5 C 0.95913(9) 0.5788(3) 0.41694(8) 0.0361(4) Uani 1 1 d . . . . .
C5_5 C 0.95769(8) 0.4123(3) 0.42375(8) 0.0356(4) Uani 1 1 d . . . . .
H5_5 H 0.996896 0.355809 0.429144 0.043 Uiso 1 1 calc R U . . .
C6_5 C 0.90055(8) 0.3254(2) 0.42293(7) 0.0300(4) Uani 1 1 d . . . . .
C7_5 C 0.78208(9) 0.6728(3) 0.39782(10) 0.0405(5) Uani 1 1 d . . . . .
H7A_5 H 0.760568 0.689207 0.434622 0.061 Uiso 1 1 calc R U . . .
H7B_5 H 0.753820 0.612104 0.371965 0.061 Uiso 1 1 calc R U . . .
H7C_5 H 0.792128 0.777977 0.380723 0.061 Uiso 1 1 calc R U . . .
C8_5 C 1.02148(9) 0.6706(3) 0.41816(10) 0.0519(6) Uani 1 1 d . . . . .
H8A_5 H 1.038653 0.677935 0.379220 0.078 Uiso 1 1 calc R U . . .
H8B_5 H 1.052239 0.613848 0.442853 0.078 Uiso 1 1 calc R U . . .
H8C_5 H 1.014102 0.779587 0.433205 0.078 Uiso 1 1 calc R U . . .
C9_5 C 0.90013(10) 0.1448(3) 0.43078(9) 0.0439(5) Uani 1 1 d . . . . .
H9A_5 H 0.887963 0.092705 0.394599 0.066 Uiso 1 1 calc R U . . .
H9B_5 H 0.869174 0.115812 0.460527 0.066 Uiso 1 1 calc R U . . .
H9C_5 H 0.942963 0.108297 0.442310 0.066 Uiso 1 1 calc R U . . .
C1_6 C 0.68222(7) 0.6001(2) 0.67683(6) 0.0202(3) Uani 1 1 d . . . . .
C2_6 C 0.60929(7) 0.5364(2) 0.70006(7) 0.0234(3) Uani 1 1 d . . . . .
C3_6 C 0.58056(8) 0.3850(2) 0.67397(8) 0.0310(4) Uani 1 1 d . . . . .
H3A_6 H 0.581366 0.393421 0.632073 0.046 Uiso 1 1 calc R U . . .
H3B_6 H 0.536171 0.373013 0.686841 0.046 Uiso 1 1 calc R U . . .
H3C_6 H 0.605549 0.290576 0.686105 0.046 Uiso 1 1 calc R U . . .
B4_6 B 0.61310(9) 0.7062(2) 0.65870(8) 0.0257(4) Uani 1 1 d . . . . .
H4_6 H 0.594247 0.713035 0.613741 0.031 Uiso 1 1 calc R U . . .
B5_6 B 0.68391(9) 0.8075(2) 0.68010(8) 0.0253(4) Uani 1 1 d . . . . .
H5_6 H 0.712166 0.883629 0.649593 0.030 Uiso 1 1 calc R U . . .
B6_6 B 0.72180(9) 0.6884(2) 0.73352(8) 0.0240(4) Uani 1 1 d . . . . .
H6_6 H 0.775179 0.685941 0.738713 0.029 Uiso 1 1 calc R U . . .
B7_6 B 0.67459(9) 0.5137(2) 0.74382(7) 0.0223(4) Uani 1 1 d . . . . .
H7_6 H 0.696416 0.393969 0.754991 0.027 Uiso 1 1 calc R U . . .
B8_6 B 0.56086(9) 0.6951(3) 0.71828(8) 0.0278(4) Uani 1 1 d . . . . .
H8_6 H 0.507474 0.695948 0.713107 0.033 Uiso 1 1 calc R U . . .
B9_6 B 0.60781(10) 0.8709(3) 0.70670(8) 0.0285(4) Uani 1 1 d . . . . .
H9_6 H 0.585704 0.988948 0.693912 0.034 Uiso 1 1 calc R U . . .
B10_6 B 0.67537(10) 0.8597(2) 0.75371(8) 0.0265(4) Uani 1 1 d . . . . .
H10_6 H 0.697912 0.970978 0.772270 0.032 Uiso 1 1 calc R U . . .
B11_6 B 0.66950(9) 0.6751(2) 0.79333(8) 0.0253(4) Uani 1 1 d . . . . .
H11_6 H 0.688156 0.663723 0.838237 0.030 Uiso 1 1 calc R U . . .
B12_6 B 0.59889(9) 0.5746(3) 0.77121(8) 0.0256(4) Uani 1 1 d . . . . .
H12_6 H 0.570711 0.495818 0.800915 0.031 Uiso 1 1 calc R U . . .
B13_6 B 0.59947(9) 0.7896(2) 0.77718(8) 0.0264(4) Uani 1 1 d . . . . .
H13_6 H 0.572005 0.854683 0.811258 0.032 Uiso 1 1 calc R U . . .


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
B1_1 C1_6 1.641(2) . ?
B1_1 C2_1 1.670(2) . ?
B1_1 P5_1 2.0162(18) . ?
B1_1 H6_1 1.121(18) . ?
C2_1 C1_2 1.520(2) . ?
C2_1 C12_2 1.523(2) . ?
C2_1 S3_1 1.8783(16) . ?
S3_1 B4_1 1.7703(19) . ?
B4_1 C1_3 1.583(2) . ?
B4_1 P5_1 1.865(2) . ?
P5_1 H7_1 1.28(2) . ?
C1_2 C2_2 1.389(2) . ?
C1_2 C6_2 1.409(2) . ?
C2_2 C3_2 1.391(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.394(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.384(3) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.395(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.461(3) . ?
C7_2 C8_2 1.397(2) . ?
C7_2 C12_2 1.403(2) . ?
C8_2 C9_2 1.389(3) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.390(3) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.393(2) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.386(3) . ?
C11_2 H11_2 0.9500 . ?
C1_3 N5_3 1.328(2) . ?
C1_3 N2_3 1.331(2) . ?
N2_3 C1_4 1.437(2) . ?
N2_3 C3_3 1.476(2) . ?
C3_3 C4_3 1.521(3) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 N5_3 1.486(2) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
N5_3 C1_5 1.442(2) . ?
C1_4 C6_4 1.395(2) . ?
C1_4 C2_4 1.396(2) . ?
C2_4 C3_4 1.392(3) . ?
C2_4 C7_4 1.507(3) . ?
C3_4 C4_4 1.384(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.395(3) . ?
C4_4 C8_4 1.510(3) . ?
C5_4 C6_4 1.391(2) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C9_4 1.501(2) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C1_5 C2_5 1.394(3) . ?
C1_5 C6_5 1.396(2) . ?
C2_5 C3_5 1.388(3) . ?
C2_5 C7_5 1.510(2) . ?
C3_5 C4_5 1.385(3) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.386(3) . ?
C4_5 C8_5 1.506(3) . ?
C5_5 C6_5 1.392(3) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C9_5 1.505(3) . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C1_6 C2_6 1.701(2) . ?
C1_6 B5_6 1.717(3) . ?
C1_6 B6_6 1.719(2) . ?
C1_6 B7_6 1.726(2) . ?
C1_6 B4_6 1.739(2) . ?
C2_6 C3_6 1.515(2) . ?
C2_6 B12_6 1.705(2) . ?
C2_6 B4_6 1.706(3) . ?
C2_6 B7_6 1.709(2) . ?
C2_6 B8_6 1.711(3) . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
B4_6 B9_6 1.767(3) . ?
B4_6 B5_6 1.768(3) . ?
B4_6 B8_6 1.772(3) . ?
B4_6 H4_6 1.1200 . ?
B5_6 B6_6 1.772(3) . ?
B5_6 B10_6 1.780(3) . ?
B5_6 B9_6 1.786(3) . ?
B5_6 H5_6 1.1200 . ?
B6_6 B7_6 1.765(3) . ?
B6_6 B11_6 1.779(3) . ?
B6_6 B10_6 1.781(3) . ?
B6_6 H6_6 1.1200 . ?
B7_6 B11_6 1.769(3) . ?
B7_6 B12_6 1.780(3) . ?
B7_6 H7_6 1.1200 . ?
B8_6 B12_6 1.771(3) . ?
B8_6 B13_6 1.771(3) . ?
B8_6 B9_6 1.774(3) . ?
B8_6 H8_6 1.1200 . ?
B9_6 B10_6 1.784(3) . ?
B9_6 B13_6 1.785(3) . ?
B9_6 H9_6 1.1200 . ?
B10_6 B13_6 1.775(3) . ?
B10_6 B11_6 1.789(3) . ?
B10_6 H10_6 1.1200 . ?
B11_6 B12_6 1.767(3) . ?
B11_6 B13_6 1.780(3) . ?
B11_6 H11_6 1.1200 . ?
B12_6 B13_6 1.783(3) . ?
B12_6 H12_6 1.1200 . ?
B13_6 H13_6 1.1200 . ?

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_6 B1_1 C2_1 118.15(13) . . ?
C1_6 B1_1 P5_1 111.65(11) . . ?
C2_1 B1_1 P5_1 104.36(10) . . ?
C1_6 B1_1 H6_1 108.1(9) . . ?
C2_1 B1_1 H6_1 106.7(9) . . ?
P5_1 B1_1 H6_1 107.4(9) . . ?
C1_2 C2_1 C12_2 101.87(13) . . ?
C1_2 C2_1 B1_1 121.14(14) . . ?
C12_2 C2_1 B1_1 113.93(13) . . ?
C1_2 C2_1 S3_1 108.37(11) . . ?
C12_2 C2_1 S3_1 105.82(11) . . ?
B1_1 C2_1 S3_1 104.81(10) . . ?
B4_1 S3_1 C2_1 100.64(8) . . ?
C1_3 B4_1 S3_1 117.99(13) . . ?
C1_3 B4_1 P5_1 126.82(13) . . ?
S3_1 B4_1 P5_1 115.19(10) . . ?
B4_1 P5_1 B1_1 90.37(8) . . ?
B4_1 P5_1 H7_1 101.9(11) . . ?
B1_1 P5_1 H7_1 107.7(11) . . ?
C2_2 C1_2 C6_2 120.07(16) . . ?
C2_2 C1_2 C2_1 129.74(15) . . ?
C6_2 C1_2 C2_1 110.19(15) . . ?
C1_2 C2_2 C3_2 119.09(17) . . ?
C1_2 C2_2 H2_2 120.5 . . ?
C3_2 C2_2 H2_2 120.5 . . ?
C2_2 C3_2 C4_2 120.80(19) . . ?
C2_2 C3_2 H3_2 119.6 . . ?
C4_2 C3_2 H3_2 119.6 . . ?
C5_2 C4_2 C3_2 120.56(18) . . ?
C5_2 C4_2 H4_2 119.7 . . ?
C3_2 C4_2 H4_2 119.7 . . ?
C4_2 C5_2 C6_2 119.10(17) . . ?
C4_2 C5_2 H5_2 120.4 . . ?
C6_2 C5_2 H5_2 120.4 . . ?
C5_2 C6_2 C1_2 120.36(18) . . ?
C5_2 C6_2 C7_2 130.85(16) . . ?
C1_2 C6_2 C7_2 108.78(15) . . ?
C8_2 C7_2 C12_2 120.28(18) . . ?
C8_2 C7_2 C6_2 131.03(17) . . ?
C12_2 C7_2 C6_2 108.65(14) . . ?
C9_2 C8_2 C7_2 118.79(18) . . ?
C9_2 C8_2 H8_2 120.6 . . ?
C7_2 C8_2 H8_2 120.6 . . ?
C8_2 C9_2 C10_2 120.77(17) . . ?
C8_2 C9_2 H9_2 119.6 . . ?
C10_2 C9_2 H9_2 119.6 . . ?
C9_2 C10_2 C11_2 120.64(19) . . ?
C9_2 C10_2 H10_2 119.7 . . ?
C11_2 C10_2 H10_2 119.7 . . ?
C12_2 C11_2 C10_2 119.01(17) . . ?
C12_2 C11_2 H11_2 120.5 . . ?
C10_2 C11_2 H11_2 120.5 . . ?
C11_2 C12_2 C7_2 120.50(16) . . ?
C11_2 C12_2 C2_1 129.01(15) . . ?
C7_2 C12_2 C2_1 110.47(15) . . ?
N5_3 C1_3 N2_3 110.82(14) . . ?
N5_3 C1_3 B4_1 126.35(14) . . ?
N2_3 C1_3 B4_1 122.83(14) . . ?
C1_3 N2_3 C1_4 125.48(13) . . ?
C1_3 N2_3 C3_3 111.02(14) . . ?
C1_4 N2_3 C3_3 121.38(14) . . ?
N2_3 C3_3 C4_3 102.90(14) . . ?
N2_3 C3_3 H3A_3 111.2 . . ?
C4_3 C3_3 H3A_3 111.2 . . ?
N2_3 C3_3 H3B_3 111.2 . . ?
C4_3 C3_3 H3B_3 111.2 . . ?
H3A_3 C3_3 H3B_3 109.1 . . ?
N5_3 C4_3 C3_3 102.14(13) . . ?
N5_3 C4_3 H4A_3 111.3 . . ?
C3_3 C4_3 H4A_3 111.3 . . ?
N5_3 C4_3 H4B_3 111.3 . . ?
C3_3 C4_3 H4B_3 111.3 . . ?
H4A_3 C4_3 H4B_3 109.2 . . ?
C1_3 N5_3 C1_5 125.20(14) . . ?
C1_3 N5_3 C4_3 111.21(13) . . ?
C1_5 N5_3 C4_3 121.80(13) . . ?
C6_4 C1_4 C2_4 122.49(16) . . ?
C6_4 C1_4 N2_3 118.35(15) . . ?
C2_4 C1_4 N2_3 119.15(16) . . ?
C3_4 C2_4 C1_4 117.30(17) . . ?
C3_4 C2_4 C7_4 120.25(17) . . ?
C1_4 C2_4 C7_4 122.44(17) . . ?
C4_4 C3_4 C2_4 122.24(17) . . ?
C4_4 C3_4 H3_4 118.9 . . ?
C2_4 C3_4 H3_4 118.9 . . ?
C3_4 C4_4 C5_4 118.61(17) . . ?
C3_4 C4_4 C8_4 120.50(19) . . ?
C5_4 C4_4 C8_4 120.9(2) . . ?
C6_4 C5_4 C4_4 121.54(18) . . ?
C6_4 C5_4 H5_4 119.2 . . ?
C4_4 C5_4 H5_4 119.2 . . ?
C5_4 C6_4 C1_4 117.79(16) . . ?
C5_4 C6_4 C9_4 120.77(16) . . ?
C1_4 C6_4 C9_4 121.43(16) . . ?
C2_4 C7_4 H7A_4 109.5 . . ?
C2_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C2_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 C8_4 H8A_4 109.5 . . ?
C4_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C4_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C6_4 C9_4 H9A_4 109.5 . . ?
C6_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C6_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C2_5 C1_5 C6_5 122.04(16) . . ?
C2_5 C1_5 N5_3 118.61(15) . . ?
C6_5 C1_5 N5_3 119.35(16) . . ?
C3_5 C2_5 C1_5 117.82(17) . . ?
C3_5 C2_5 C7_5 119.91(18) . . ?
C1_5 C2_5 C7_5 122.26(16) . . ?
C4_5 C3_5 C2_5 122.11(19) . . ?
C4_5 C3_5 H3_5 118.9 . . ?
C2_5 C3_5 H3_5 118.9 . . ?
C3_5 C4_5 C5_5 118.36(18) . . ?
C3_5 C4_5 C8_5 120.5(2) . . ?
C5_5 C4_5 C8_5 121.16(19) . . ?
C4_5 C5_5 C6_5 122.01(17) . . ?
C4_5 C5_5 H5_5 119.0 . . ?
C6_5 C5_5 H5_5 119.0 . . ?
C5_5 C6_5 C1_5 117.65(18) . . ?
C5_5 C6_5 C9_5 121.08(17) . . ?
C1_5 C6_5 C9_5 121.27(17) . . ?
C2_5 C7_5 H7A_5 109.5 . . ?
C2_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C2_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C4_5 C8_5 H8A_5 109.5 . . ?
C4_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C4_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C6_5 C9_5 H9A_5 109.5 . . ?
C6_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C6_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
B1_1 C1_6 C2_6 115.72(12) . . ?
B1_1 C1_6 B5_6 125.45(13) . . ?
C2_6 C1_6 B5_6 108.26(12) . . ?
B1_1 C1_6 B6_6 125.77(13) . . ?
C2_6 C1_6 B6_6 108.29(12) . . ?
B5_6 C1_6 B6_6 62.09(11) . . ?
B1_1 C1_6 B7_6 117.17(13) . . ?
C2_6 C1_6 B7_6 59.82(9) . . ?
B5_6 C1_6 B7_6 112.03(12) . . ?
B6_6 C1_6 B7_6 61.65(10) . . ?
B1_1 C1_6 B4_6 117.26(12) . . ?
C2_6 C1_6 B4_6 59.44(10) . . ?
B5_6 C1_6 B4_6 61.55(11) . . ?
B6_6 C1_6 B4_6 111.59(13) . . ?
B7_6 C1_6 B4_6 110.44(12) . . ?
C3_6 C2_6 C1_6 118.75(13) . . ?
C3_6 C2_6 B12_6 119.52(14) . . ?
C1_6 C2_6 B12_6 111.77(12) . . ?
C3_6 C2_6 B4_6 118.20(14) . . ?
C1_6 C2_6 B4_6 61.37(10) . . ?
B12_6 C2_6 B4_6 113.86(14) . . ?
C3_6 C2_6 B7_6 117.53(14) . . ?
C1_6 C2_6 B7_6 60.83(9) . . ?
B12_6 C2_6 B7_6 62.84(10) . . ?
B4_6 C2_6 B7_6 112.91(13) . . ?
C3_6 C2_6 B8_6 120.04(14) . . ?
C1_6 C2_6 B8_6 111.82(13) . . ?
B12_6 C2_6 B8_6 62.47(11) . . ?
B4_6 C2_6 B8_6 62.49(11) . . ?
B7_6 C2_6 B8_6 113.96(13) . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C2_6 B4_6 C1_6 59.18(10) . . ?
C2_6 B4_6 B9_6 105.84(13) . . ?
C1_6 B4_6 B9_6 106.80(13) . . ?
C2_6 B4_6 B5_6 105.74(13) . . ?
C1_6 B4_6 B5_6 58.63(10) . . ?
B9_6 B4_6 B5_6 60.69(11) . . ?
C2_6 B4_6 B8_6 58.90(11) . . ?
C1_6 B4_6 B8_6 107.19(13) . . ?
B9_6 B4_6 B8_6 60.17(12) . . ?
B5_6 B4_6 B8_6 108.61(13) . . ?
C2_6 B4_6 H4_6 123.7 . . ?
C1_6 B4_6 H4_6 122.7 . . ?
B9_6 B4_6 H4_6 122.1 . . ?
B5_6 B4_6 H4_6 122.0 . . ?
B8_6 B4_6 H4_6 121.5 . . ?
C1_6 B5_6 B4_6 59.82(10) . . ?
C1_6 B5_6 B6_6 58.99(10) . . ?
B4_6 B5_6 B6_6 107.73(14) . . ?
C1_6 B5_6 B10_6 106.43(13) . . ?
B4_6 B5_6 B10_6 107.46(14) . . ?
B6_6 B5_6 B10_6 60.18(11) . . ?
C1_6 B5_6 B9_6 106.88(14) . . ?
B4_6 B5_6 B9_6 59.61(11) . . ?
B6_6 B5_6 B9_6 108.27(13) . . ?
B10_6 B5_6 B9_6 60.05(11) . . ?
C1_6 B5_6 H5_6 122.9 . . ?
B4_6 B5_6 H5_6 121.9 . . ?
B6_6 B5_6 H5_6 121.7 . . ?
B10_6 B5_6 H5_6 122.1 . . ?
B9_6 B5_6 H5_6 121.8 . . ?
C1_6 B6_6 B7_6 59.39(10) . . ?
C1_6 B6_6 B5_6 58.92(10) . . ?
B7_6 B6_6 B5_6 107.65(13) . . ?
C1_6 B6_6 B11_6 106.44(13) . . ?
B7_6 B6_6 B11_6 59.88(11) . . ?
B5_6 B6_6 B11_6 108.20(14) . . ?
C1_6 B6_6 B10_6 106.33(13) . . ?
B7_6 B6_6 B10_6 108.08(13) . . ?
B5_6 B6_6 B10_6 60.13(11) . . ?
B11_6 B6_6 B10_6 60.33(11) . . ?
C1_6 B6_6 H6_6 123.4 . . ?
B7_6 B6_6 H6_6 121.7 . . ?
B5_6 B6_6 H6_6 121.8 . . ?
B11_6 B6_6 H6_6 121.8 . . ?
B10_6 B6_6 H6_6 121.8 . . ?
C2_6 B7_6 C1_6 59.36(9) . . ?
C2_6 B7_6 B6_6 105.82(13) . . ?
C1_6 B7_6 B6_6 58.96(10) . . ?
C2_6 B7_6 B11_6 104.89(13) . . ?
C1_6 B7_6 B11_6 106.54(13) . . ?
B6_6 B7_6 B11_6 60.43(11) . . ?
C2_6 B7_6 B12_6 58.45(10) . . ?
C1_6 B7_6 B12_6 107.06(13) . . ?
B6_6 B7_6 B12_6 108.29(14) . . ?
B11_6 B7_6 B12_6 59.72(11) . . ?
C2_6 B7_6 H7_6 123.9 . . ?
C1_6 B7_6 H7_6 122.5 . . ?
B6_6 B7_6 H7_6 121.9 . . ?
B11_6 B7_6 H7_6 122.7 . . ?
B12_6 B7_6 H7_6 121.8 . . ?
C2_6 B8_6 B12_6 58.58(10) . . ?
C2_6 B8_6 B13_6 105.31(13) . . ?
B12_6 B8_6 B13_6 60.44(11) . . ?
C2_6 B8_6 B4_6 58.60(10) . . ?
B12_6 B8_6 B4_6 107.49(13) . . ?
B13_6 B8_6 B4_6 107.83(14) . . ?
C2_6 B8_6 B9_6 105.27(13) . . ?
B12_6 B8_6 B9_6 108.72(14) . . ?
B13_6 B8_6 B9_6 60.47(11) . . ?
B4_6 B8_6 B9_6 59.75(11) . . ?
C2_6 B8_6 H8_6 124.5 . . ?
B12_6 B8_6 H8_6 121.4 . . ?
B13_6 B8_6 H8_6 122.0 . . ?
B4_6 B8_6 H8_6 122.0 . . ?
B9_6 B8_6 H8_6 121.9 . . ?
B4_6 B9_6 B8_6 60.07(11) . . ?
B4_6 B9_6 B10_6 107.34(14) . . ?
B8_6 B9_6 B10_6 107.41(14) . . ?
B4_6 B9_6 B13_6 107.46(14) . . ?
B8_6 B9_6 B13_6 59.69(11) . . ?
B10_6 B9_6 B13_6 59.64(11) . . ?
B4_6 B9_6 B5_6 59.71(11) . . ?
B8_6 B9_6 B5_6 107.75(14) . . ?
B10_6 B9_6 B5_6 59.81(11) . . ?
B13_6 B9_6 B5_6 107.46(14) . . ?
B4_6 B9_6 H9_6 122.0 . . ?
B8_6 B9_6 H9_6 121.9 . . ?
B10_6 B9_6 H9_6 122.2 . . ?
B13_6 B9_6 H9_6 122.1 . . ?
B5_6 B9_6 H9_6 121.9 . . ?
B13_6 B10_6 B5_6 108.16(13) . . ?
B13_6 B10_6 B6_6 108.00(14) . . ?
B5_6 B10_6 B6_6 59.69(11) . . ?
B13_6 B10_6 B9_6 60.20(11) . . ?
B5_6 B10_6 B9_6 60.13(11) . . ?
B6_6 B10_6 B9_6 107.94(13) . . ?
B13_6 B10_6 B11_6 59.93(11) . . ?
B5_6 B10_6 B11_6 107.40(14) . . ?
B6_6 B10_6 B11_6 59.77(11) . . ?
B9_6 B10_6 B11_6 107.82(14) . . ?
B13_6 B10_6 H10_6 121.5 . . ?
B5_6 B10_6 H10_6 121.9 . . ?
B6_6 B10_6 H10_6 121.9 . . ?
B9_6 B10_6 H10_6 121.6 . . ?
B11_6 B10_6 H10_6 122.1 . . ?
B12_6 B11_6 B7_6 60.44(11) . . ?
B12_6 B11_6 B6_6 108.28(13) . . ?
B7_6 B11_6 B6_6 59.69(11) . . ?
B12_6 B11_6 B13_6 60.37(11) . . ?
B7_6 B11_6 B13_6 108.35(13) . . ?
B6_6 B11_6 B13_6 107.90(13) . . ?
B12_6 B11_6 B10_6 108.02(13) . . ?
B7_6 B11_6 B10_6 107.59(13) . . ?
B6_6 B11_6 B10_6 59.90(11) . . ?
B13_6 B11_6 B10_6 59.66(11) . . ?
B12_6 B11_6 H11_6 121.3 . . ?
B7_6 B11_6 H11_6 121.7 . . ?
B6_6 B11_6 H11_6 121.8 . . ?
B13_6 B11_6 H11_6 121.6 . . ?
B10_6 B11_6 H11_6 122.1 . . ?
C2_6 B12_6 B11_6 105.18(13) . . ?
C2_6 B12_6 B8_6 58.95(10) . . ?
B11_6 B12_6 B8_6 108.02(14) . . ?
C2_6 B12_6 B7_6 58.71(10) . . ?
B11_6 B12_6 B7_6 59.84(11) . . ?
B8_6 B12_6 B7_6 107.73(13) . . ?
C2_6 B12_6 B13_6 105.08(14) . . ?
B11_6 B12_6 B13_6 60.19(11) . . ?
B8_6 B12_6 B13_6 59.78(11) . . ?
B7_6 B12_6 B13_6 107.74(14) . . ?
C2_6 B12_6 H12_6 124.3 . . ?
B11_6 B12_6 H12_6 122.2 . . ?
B8_6 B12_6 H12_6 121.6 . . ?
B7_6 B12_6 H12_6 121.8 . . ?
B13_6 B12_6 H12_6 122.4 . . ?
B8_6 B13_6 B10_6 107.94(13) . . ?
B8_6 B13_6 B11_6 107.43(13) . . ?
B10_6 B13_6 B11_6 60.41(11) . . ?
B8_6 B13_6 B12_6 59.78(11) . . ?
B10_6 B13_6 B12_6 107.89(14) . . ?
B11_6 B13_6 B12_6 59.45(11) . . ?
B8_6 B13_6 B9_6 59.85(11) . . ?
B10_6 B13_6 B9_6 60.15(11) . . ?
B11_6 B13_6 B9_6 108.16(13) . . ?
B12_6 B13_6 B9_6 107.70(13) . . ?
B8_6 B13_6 H13_6 122.0 . . ?
B10_6 B13_6 H13_6 121.5 . . ?
B11_6 B13_6 H13_6 121.8 . . ?
B12_6 B13_6 H13_6 122.1 . . ?
B9_6 B13_6 H13_6 121.7 . . ?

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
C1_6 B1_1 C2_1 C1_2 -50.3(2) . . . . ?
P5_1 B1_1 C2_1 C1_2 74.40(15) . . . . ?
C1_6 B1_1 C2_1 C12_2 71.79(19) . . . . ?
P5_1 B1_1 C2_1 C12_2 -163.53(11) . . . . ?
C1_6 B1_1 C2_1 S3_1 -173.01(12) . . . . ?
P5_1 B1_1 C2_1 S3_1 -48.32(12) . . . . ?
C1_2 C2_1 S3_1 B4_1 -102.88(12) . . . . ?
C12_2 C2_1 S3_1 B4_1 148.50(12) . . . . ?
B1_1 C2_1 S3_1 B4_1 27.77(13) . . . . ?
C2_1 S3_1 B4_1 C1_3 -175.47(13) . . . . ?
C2_1 S3_1 B4_1 P5_1 5.40(12) . . . . ?
C1_3 B4_1 P5_1 B1_1 151.65(16) . . . . ?
S3_1 B4_1 P5_1 B1_1 -29.31(11) . . . . ?
C12_2 C2_1 C1_2 C2_2 176.91(17) . . . . ?
B1_1 C2_1 C1_2 C2_2 -55.4(2) . . . . ?
S3_1 C2_1 C1_2 C2_2 65.6(2) . . . . ?
C12_2 C2_1 C1_2 C6_2 -2.32(17) . . . . ?
B1_1 C2_1 C1_2 C6_2 125.36(15) . . . . ?
S3_1 C2_1 C1_2 C6_2 -113.62(13) . . . . ?
C6_2 C1_2 C2_2 C3_2 -1.5(3) . . . . ?
C2_1 C1_2 C2_2 C3_2 179.36(17) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.4(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.6(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.4(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.7(3) . . . . ?
C4_2 C5_2 C6_2 C7_2 178.26(17) . . . . ?
C2_2 C1_2 C6_2 C5_2 1.6(3) . . . . ?
C2_1 C1_2 C6_2 C5_2 -179.04(15) . . . . ?
C2_2 C1_2 C6_2 C7_2 -177.53(15) . . . . ?
C2_1 C1_2 C6_2 C7_2 1.79(19) . . . . ?
C5_2 C6_2 C7_2 C8_2 -1.8(3) . . . . ?
C1_2 C6_2 C7_2 C8_2 177.26(18) . . . . ?
C5_2 C6_2 C7_2 C12_2 -179.46(18) . . . . ?
C1_2 C6_2 C7_2 C12_2 -0.41(19) . . . . ?
C12_2 C7_2 C8_2 C9_2 1.2(3) . . . . ?
C6_2 C7_2 C8_2 C9_2 -176.20(17) . . . . ?
C7_2 C8_2 C9_2 C10_2 -0.5(3) . . . . ?
C8_2 C9_2 C10_2 C11_2 -0.7(3) . . . . ?
C9_2 C10_2 C11_2 C12_2 1.1(3) . . . . ?
C10_2 C11_2 C12_2 C7_2 -0.4(2) . . . . ?
C10_2 C11_2 C12_2 C2_1 177.55(16) . . . . ?
C8_2 C7_2 C12_2 C11_2 -0.8(2) . . . . ?
C6_2 C7_2 C12_2 C11_2 177.14(15) . . . . ?
C8_2 C7_2 C12_2 C2_1 -179.10(15) . . . . ?
C6_2 C7_2 C12_2 C2_1 -1.14(19) . . . . ?
C1_2 C2_1 C12_2 C11_2 -176.01(16) . . . . ?
B1_1 C2_1 C12_2 C11_2 51.8(2) . . . . ?
S3_1 C2_1 C12_2 C11_2 -62.80(19) . . . . ?
C1_2 C2_1 C12_2 C7_2 2.08(17) . . . . ?
B1_1 C2_1 C12_2 C7_2 -130.10(15) . . . . ?
S3_1 C2_1 C12_2 C7_2 115.29(13) . . . . ?
S3_1 B4_1 C1_3 N5_3 -49.7(2) . . . . ?
P5_1 B4_1 C1_3 N5_3 129.33(17) . . . . ?
S3_1 B4_1 C1_3 N2_3 131.01(15) . . . . ?
P5_1 B4_1 C1_3 N2_3 -50.0(2) . . . . ?
N5_3 C1_3 N2_3 C1_4 168.85(15) . . . . ?
B4_1 C1_3 N2_3 C1_4 -11.8(3) . . . . ?
N5_3 C1_3 N2_3 C3_3 5.4(2) . . . . ?
B4_1 C1_3 N2_3 C3_3 -175.22(16) . . . . ?
C1_3 N2_3 C3_3 C4_3 -12.1(2) . . . . ?
C1_4 N2_3 C3_3 C4_3 -176.33(15) . . . . ?
N2_3 C3_3 C4_3 N5_3 13.2(2) . . . . ?
N2_3 C1_3 N5_3 C1_5 169.08(15) . . . . ?
B4_1 C1_3 N5_3 C1_5 -10.3(3) . . . . ?
N2_3 C1_3 N5_3 C4_3 4.2(2) . . . . ?
B4_1 C1_3 N5_3 C4_3 -175.19(16) . . . . ?
C3_3 C4_3 N5_3 C1_3 -11.3(2) . . . . ?
C3_3 C4_3 N5_3 C1_5 -176.79(16) . . . . ?
C1_3 N2_3 C1_4 C6_4 116.64(19) . . . . ?
C3_3 N2_3 C1_4 C6_4 -81.5(2) . . . . ?
C1_3 N2_3 C1_4 C2_4 -64.4(2) . . . . ?
C3_3 N2_3 C1_4 C2_4 97.5(2) . . . . ?
C6_4 C1_4 C2_4 C3_4 -2.2(3) . . . . ?
N2_3 C1_4 C2_4 C3_4 178.91(15) . . . . ?
C6_4 C1_4 C2_4 C7_4 176.83(17) . . . . ?
N2_3 C1_4 C2_4 C7_4 -2.1(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 1.0(3) . . . . ?
C7_4 C2_4 C3_4 C4_4 -178.05(17) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.6(3) . . . . ?
C2_4 C3_4 C4_4 C8_4 -179.98(17) . . . . ?
C3_4 C4_4 C5_4 C6_4 -1.1(3) . . . . ?
C8_4 C4_4 C5_4 C6_4 179.48(17) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.0(3) . . . . ?
C4_4 C5_4 C6_4 C9_4 -178.60(17) . . . . ?
C2_4 C1_4 C6_4 C5_4 1.7(3) . . . . ?
N2_3 C1_4 C6_4 C5_4 -179.37(15) . . . . ?
C2_4 C1_4 C6_4 C9_4 -179.70(16) . . . . ?
N2_3 C1_4 C6_4 C9_4 -0.8(2) . . . . ?
C1_3 N5_3 C1_5 C2_5 -70.1(2) . . . . ?
C4_3 N5_3 C1_5 C2_5 93.3(2) . . . . ?
C1_3 N5_3 C1_5 C6_5 110.58(19) . . . . ?
C4_3 N5_3 C1_5 C6_5 -86.0(2) . . . . ?
C6_5 C1_5 C2_5 C3_5 -0.8(3) . . . . ?
N5_3 C1_5 C2_5 C3_5 179.80(15) . . . . ?
C6_5 C1_5 C2_5 C7_5 179.23(17) . . . . ?
N5_3 C1_5 C2_5 C7_5 -0.1(3) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.6(3) . . . . ?
C7_5 C2_5 C3_5 C4_5 -179.52(18) . . . . ?
C2_5 C3_5 C4_5 C5_5 0.0(3) . . . . ?
C2_5 C3_5 C4_5 C8_5 179.87(18) . . . . ?
C3_5 C4_5 C5_5 C6_5 -0.4(3) . . . . ?
C8_5 C4_5 C5_5 C6_5 179.80(17) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.1(3) . . . . ?
C4_5 C5_5 C6_5 C9_5 -179.62(18) . . . . ?
C2_5 C1_5 C6_5 C5_5 0.5(2) . . . . ?
N5_3 C1_5 C6_5 C5_5 179.88(15) . . . . ?
C2_5 C1_5 C6_5 C9_5 -179.76(17) . . . . ?
N5_3 C1_5 C6_5 C9_5 -0.4(2) . . . . ?
C2_1 B1_1 C1_6 C2_6 -148.63(14) . . . . ?
P5_1 B1_1 C1_6 C2_6 90.36(14) . . . . ?
C2_1 B1_1 C1_6 B5_6 71.0(2) . . . . ?
P5_1 B1_1 C1_6 B5_6 -49.97(18) . . . . ?
C2_1 B1_1 C1_6 B6_6 -7.7(2) . . . . ?
P5_1 B1_1 C1_6 B6_6 -128.71(14) . . . . ?
C2_1 B1_1 C1_6 B7_6 -80.97(18) . . . . ?
P5_1 B1_1 C1_6 B7_6 158.02(11) . . . . ?
C2_1 B1_1 C1_6 B4_6 144.12(15) . . . . ?
P5_1 B1_1 C1_6 B4_6 23.11(18) . . . . ?
B1_1 C1_6 C2_6 C3_6 0.5(2) . . . . ?
B5_6 C1_6 C2_6 C3_6 147.32(15) . . . . ?
B6_6 C1_6 C2_6 C3_6 -146.89(15) . . . . ?
B7_6 C1_6 C2_6 C3_6 -107.31(17) . . . . ?
B4_6 C1_6 C2_6 C3_6 108.34(16) . . . . ?
B1_1 C1_6 C2_6 B12_6 146.03(14) . . . . ?
B5_6 C1_6 C2_6 B12_6 -67.17(16) . . . . ?
B6_6 C1_6 C2_6 B12_6 -1.38(17) . . . . ?
B7_6 C1_6 C2_6 B12_6 38.20(13) . . . . ?
B4_6 C1_6 C2_6 B12_6 -106.15(15) . . . . ?
B1_1 C1_6 C2_6 B4_6 -107.82(14) . . . . ?
B5_6 C1_6 C2_6 B4_6 38.98(12) . . . . ?
B6_6 C1_6 C2_6 B4_6 104.77(14) . . . . ?
B7_6 C1_6 C2_6 B4_6 144.35(14) . . . . ?
B1_1 C1_6 C2_6 B7_6 107.83(15) . . . . ?
B5_6 C1_6 C2_6 B7_6 -105.37(13) . . . . ?
B6_6 C1_6 C2_6 B7_6 -39.58(13) . . . . ?
B4_6 C1_6 C2_6 B7_6 -144.35(14) . . . . ?
B1_1 C1_6 C2_6 B8_6 -146.06(13) . . . . ?
B5_6 C1_6 C2_6 B8_6 0.73(16) . . . . ?
B6_6 C1_6 C2_6 B8_6 66.52(15) . . . . ?
B7_6 C1_6 C2_6 B8_6 106.10(14) . . . . ?
B4_6 C1_6 C2_6 B8_6 -38.25(12) . . . . ?
C3_6 C2_6 B4_6 C1_6 -109.21(15) . . . . ?
B12_6 C2_6 B4_6 C1_6 102.74(14) . . . . ?
B7_6 C2_6 B4_6 C1_6 33.54(12) . . . . ?
B8_6 C2_6 B4_6 C1_6 139.61(13) . . . . ?
C3_6 C2_6 B4_6 B9_6 150.38(14) . . . . ?
C1_6 C2_6 B4_6 B9_6 -100.40(14) . . . . ?
B12_6 C2_6 B4_6 B9_6 2.34(17) . . . . ?
B7_6 C2_6 B4_6 B9_6 -66.87(16) . . . . ?
B8_6 C2_6 B4_6 B9_6 39.21(13) . . . . ?
C3_6 C2_6 B4_6 B5_6 -146.28(14) . . . . ?
C1_6 C2_6 B4_6 B5_6 -37.07(11) . . . . ?
B12_6 C2_6 B4_6 B5_6 65.67(16) . . . . ?
B7_6 C2_6 B4_6 B5_6 -3.53(17) . . . . ?
B8_6 C2_6 B4_6 B5_6 102.54(14) . . . . ?
C3_6 C2_6 B4_6 B8_6 111.17(16) . . . . ?
C1_6 C2_6 B4_6 B8_6 -139.61(13) . . . . ?
B12_6 C2_6 B4_6 B8_6 -36.87(13) . . . . ?
B7_6 C2_6 B4_6 B8_6 -106.08(14) . . . . ?
B1_1 C1_6 B4_6 C2_6 105.23(15) . . . . ?
B5_6 C1_6 B4_6 C2_6 -137.20(13) . . . . ?
B6_6 C1_6 B4_6 C2_6 -99.11(13) . . . . ?
B7_6 C1_6 B4_6 C2_6 -32.52(12) . . . . ?
B1_1 C1_6 B4_6 B9_6 -156.04(14) . . . . ?
C2_6 C1_6 B4_6 B9_6 98.73(14) . . . . ?
B5_6 C1_6 B4_6 B9_6 -38.46(13) . . . . ?
B6_6 C1_6 B4_6 B9_6 -0.37(18) . . . . ?
B7_6 C1_6 B4_6 B9_6 66.21(17) . . . . ?
B1_1 C1_6 B4_6 B5_6 -117.57(15) . . . . ?
C2_6 C1_6 B4_6 B5_6 137.20(13) . . . . ?
B6_6 C1_6 B4_6 B5_6 38.09(13) . . . . ?
B7_6 C1_6 B4_6 B5_6 104.67(14) . . . . ?
B1_1 C1_6 B4_6 B8_6 140.74(14) . . . . ?
C2_6 C1_6 B4_6 B8_6 35.51(12) . . . . ?
B5_6 C1_6 B4_6 B8_6 -101.69(15) . . . . ?
B6_6 C1_6 B4_6 B8_6 -63.60(17) . . . . ?
B7_6 C1_6 B4_6 B8_6 2.98(18) . . . . ?
B1_1 C1_6 B5_6 B4_6 104.69(16) . . . . ?
C2_6 C1_6 B5_6 B4_6 -38.03(11) . . . . ?
B6_6 C1_6 B5_6 B4_6 -139.52(13) . . . . ?
B7_6 C1_6 B5_6 B4_6 -102.08(14) . . . . ?
B1_1 C1_6 B5_6 B6_6 -115.78(16) . . . . ?
C2_6 C1_6 B5_6 B6_6 101.49(13) . . . . ?
B7_6 C1_6 B5_6 B6_6 37.44(12) . . . . ?
B4_6 C1_6 B5_6 B6_6 139.52(13) . . . . ?
B1_1 C1_6 B5_6 B10_6 -154.33(14) . . . . ?
C2_6 C1_6 B5_6 B10_6 62.94(15) . . . . ?
B6_6 C1_6 B5_6 B10_6 -38.55(12) . . . . ?
B7_6 C1_6 B5_6 B10_6 -1.11(17) . . . . ?
B4_6 C1_6 B5_6 B10_6 100.97(14) . . . . ?
B1_1 C1_6 B5_6 B9_6 142.69(14) . . . . ?
C2_6 C1_6 B5_6 B9_6 -0.04(16) . . . . ?
B6_6 C1_6 B5_6 B9_6 -101.52(14) . . . . ?
B7_6 C1_6 B5_6 B9_6 -64.08(16) . . . . ?
B4_6 C1_6 B5_6 B9_6 38.00(12) . . . . ?
C2_6 B4_6 B5_6 C1_6 37.32(11) . . . . ?
B9_6 B4_6 B5_6 C1_6 136.93(14) . . . . ?
B8_6 B4_6 B5_6 C1_6 99.20(14) . . . . ?
C2_6 B4_6 B5_6 B6_6 1.58(17) . . . . ?
C1_6 B4_6 B5_6 B6_6 -35.74(12) . . . . ?
B9_6 B4_6 B5_6 B6_6 101.18(14) . . . . ?
B8_6 B4_6 B5_6 B6_6 63.46(17) . . . . ?
C2_6 B4_6 B5_6 B10_6 -61.89(16) . . . . ?
C1_6 B4_6 B5_6 B10_6 -99.21(14) . . . . ?
B9_6 B4_6 B5_6 B10_6 37.71(13) . . . . ?
B8_6 B4_6 B5_6 B10_6 -0.01(18) . . . . ?
C2_6 B4_6 B5_6 B9_6 -99.61(14) . . . . ?
C1_6 B4_6 B5_6 B9_6 -136.93(14) . . . . ?
B8_6 B4_6 B5_6 B9_6 -37.72(13) . . . . ?
B1_1 C1_6 B6_6 B7_6 -104.53(17) . . . . ?
C2_6 C1_6 B6_6 B7_6 38.74(12) . . . . ?
B5_6 C1_6 B6_6 B7_6 140.18(14) . . . . ?
B4_6 C1_6 B6_6 B7_6 102.31(14) . . . . ?
B1_1 C1_6 B6_6 B5_6 115.29(17) . . . . ?
C2_6 C1_6 B6_6 B5_6 -101.44(13) . . . . ?
B7_6 C1_6 B6_6 B5_6 -140.18(14) . . . . ?
B4_6 C1_6 B6_6 B5_6 -37.87(13) . . . . ?
B1_1 C1_6 B6_6 B11_6 -143.03(15) . . . . ?
C2_6 C1_6 B6_6 B11_6 0.23(17) . . . . ?
B5_6 C1_6 B6_6 B11_6 101.67(15) . . . . ?
B7_6 C1_6 B6_6 B11_6 -38.51(12) . . . . ?
B4_6 C1_6 B6_6 B11_6 63.81(16) . . . . ?
B1_1 C1_6 B6_6 B10_6 153.80(15) . . . . ?
C2_6 C1_6 B6_6 B10_6 -62.93(15) . . . . ?
B5_6 C1_6 B6_6 B10_6 38.50(12) . . . . ?
B7_6 C1_6 B6_6 B10_6 -101.68(14) . . . . ?
B4_6 C1_6 B6_6 B10_6 0.64(17) . . . . ?
B4_6 B5_6 B6_6 C1_6 36.10(12) . . . . ?
B10_6 B5_6 B6_6 C1_6 136.45(14) . . . . ?
B9_6 B5_6 B6_6 C1_6 99.11(14) . . . . ?
C1_6 B5_6 B6_6 B7_6 -35.34(12) . . . . ?
B4_6 B5_6 B6_6 B7_6 0.76(17) . . . . ?
B10_6 B5_6 B6_6 B7_6 101.12(14) . . . . ?
B9_6 B5_6 B6_6 B7_6 63.78(16) . . . . ?
C1_6 B5_6 B6_6 B11_6 -98.61(14) . . . . ?
B4_6 B5_6 B6_6 B11_6 -62.51(16) . . . . ?
B10_6 B5_6 B6_6 B11_6 37.84(13) . . . . ?
B9_6 B5_6 B6_6 B11_6 0.50(18) . . . . ?
C1_6 B5_6 B6_6 B10_6 -136.45(14) . . . . ?
B4_6 B5_6 B6_6 B10_6 -100.35(14) . . . . ?
B9_6 B5_6 B6_6 B10_6 -37.34(13) . . . . ?
C3_6 C2_6 B7_6 C1_6 109.28(15) . . . . ?
B12_6 C2_6 B7_6 C1_6 -139.80(14) . . . . ?
B4_6 C2_6 B7_6 C1_6 -33.74(13) . . . . ?
B8_6 C2_6 B7_6 C1_6 -102.58(15) . . . . ?
C3_6 C2_6 B7_6 B6_6 147.03(14) . . . . ?
C1_6 C2_6 B7_6 B6_6 37.74(11) . . . . ?
B12_6 C2_6 B7_6 B6_6 -102.06(14) . . . . ?
B4_6 C2_6 B7_6 B6_6 4.01(17) . . . . ?
B8_6 C2_6 B7_6 B6_6 -64.84(16) . . . . ?
C3_6 C2_6 B7_6 B11_6 -150.07(14) . . . . ?
C1_6 C2_6 B7_6 B11_6 100.65(13) . . . . ?
B12_6 C2_6 B7_6 B11_6 -39.15(13) . . . . ?
B4_6 C2_6 B7_6 B11_6 66.91(16) . . . . ?
B8_6 C2_6 B7_6 B11_6 -1.93(18) . . . . ?
C3_6 C2_6 B7_6 B12_6 -110.92(16) . . . . ?
C1_6 C2_6 B7_6 B12_6 139.80(14) . . . . ?
B4_6 C2_6 B7_6 B12_6 106.06(15) . . . . ?
B8_6 C2_6 B7_6 B12_6 37.22(14) . . . . ?
B1_1 C1_6 B7_6 C2_6 -105.41(14) . . . . ?
B5_6 C1_6 B7_6 C2_6 98.95(14) . . . . ?
B6_6 C1_6 B7_6 C2_6 136.58(13) . . . . ?
B4_6 C1_6 B7_6 C2_6 32.39(13) . . . . ?
B1_1 C1_6 B7_6 B6_6 118.02(15) . . . . ?
C2_6 C1_6 B7_6 B6_6 -136.58(13) . . . . ?
B5_6 C1_6 B7_6 B6_6 -37.62(13) . . . . ?
B4_6 C1_6 B7_6 B6_6 -104.19(14) . . . . ?
B1_1 C1_6 B7_6 B11_6 156.79(13) . . . . ?
C2_6 C1_6 B7_6 B11_6 -97.80(13) . . . . ?
B5_6 C1_6 B7_6 B11_6 1.15(17) . . . . ?
B6_6 C1_6 B7_6 B11_6 38.78(12) . . . . ?
B4_6 C1_6 B7_6 B11_6 -65.41(16) . . . . ?
B1_1 C1_6 B7_6 B12_6 -140.53(14) . . . . ?
C2_6 C1_6 B7_6 B12_6 -35.13(12) . . . . ?
B5_6 C1_6 B7_6 B12_6 63.83(16) . . . . ?
B6_6 C1_6 B7_6 B12_6 101.45(14) . . . . ?
B4_6 C1_6 B7_6 B12_6 -2.74(17) . . . . ?
C1_6 B6_6 B7_6 C2_6 -37.93(11) . . . . ?
B5_6 B6_6 B7_6 C2_6 -2.79(17) . . . . ?
B11_6 B6_6 B7_6 C2_6 98.41(14) . . . . ?
B10_6 B6_6 B7_6 C2_6 60.73(15) . . . . ?
B5_6 B6_6 B7_6 C1_6 35.14(12) . . . . ?
B11_6 B6_6 B7_6 C1_6 136.34(13) . . . . ?
B10_6 B6_6 B7_6 C1_6 98.66(13) . . . . ?
C1_6 B6_6 B7_6 B11_6 -136.34(13) . . . . ?
B5_6 B6_6 B7_6 B11_6 -101.21(14) . . . . ?
B10_6 B6_6 B7_6 B11_6 -37.69(12) . . . . ?
C1_6 B6_6 B7_6 B12_6 -99.30(13) . . . . ?
B5_6 B6_6 B7_6 B12_6 -64.17(16) . . . . ?
B11_6 B6_6 B7_6 B12_6 37.04(12) . . . . ?
B10_6 B6_6 B7_6 B12_6 -0.64(16) . . . . ?
C3_6 C2_6 B8_6 B12_6 109.90(17) . . . . ?
C1_6 C2_6 B8_6 B12_6 -103.99(13) . . . . ?
B4_6 C2_6 B8_6 B12_6 -141.77(14) . . . . ?
B7_6 C2_6 B8_6 B12_6 -37.36(13) . . . . ?
C3_6 C2_6 B8_6 B13_6 149.86(15) . . . . ?
C1_6 C2_6 B8_6 B13_6 -64.04(16) . . . . ?
B12_6 C2_6 B8_6 B13_6 39.95(13) . . . . ?
B4_6 C2_6 B8_6 B13_6 -101.82(15) . . . . ?
B7_6 C2_6 B8_6 B13_6 2.59(18) . . . . ?
C3_6 C2_6 B8_6 B4_6 -108.32(17) . . . . ?
C1_6 C2_6 B8_6 B4_6 37.78(12) . . . . ?
B12_6 C2_6 B8_6 B4_6 141.77(14) . . . . ?
B7_6 C2_6 B8_6 B4_6 104.41(15) . . . . ?
C3_6 C2_6 B8_6 B9_6 -147.21(15) . . . . ?
C1_6 C2_6 B8_6 B9_6 -1.10(16) . . . . ?
B12_6 C2_6 B8_6 B9_6 102.89(14) . . . . ?
B4_6 C2_6 B8_6 B9_6 -38.89(12) . . . . ?
B7_6 C2_6 B8_6 B9_6 65.52(16) . . . . ?
C1_6 B4_6 B8_6 C2_6 -35.63(12) . . . . ?
B9_6 B4_6 B8_6 C2_6 -135.49(14) . . . . ?
B5_6 B4_6 B8_6 C2_6 -97.54(14) . . . . ?
C2_6 B4_6 B8_6 B12_6 33.62(12) . . . . ?
C1_6 B4_6 B8_6 B12_6 -2.01(18) . . . . ?
B9_6 B4_6 B8_6 B12_6 -101.87(15) . . . . ?
B5_6 B4_6 B8_6 B12_6 -63.93(17) . . . . ?
C2_6 B4_6 B8_6 B13_6 97.39(14) . . . . ?
C1_6 B4_6 B8_6 B13_6 61.76(17) . . . . ?
B9_6 B4_6 B8_6 B13_6 -38.10(13) . . . . ?
B5_6 B4_6 B8_6 B13_6 -0.15(19) . . . . ?
C2_6 B4_6 B8_6 B9_6 135.49(14) . . . . ?
C1_6 B4_6 B8_6 B9_6 99.86(14) . . . . ?
B5_6 B4_6 B8_6 B9_6 37.95(13) . . . . ?
C2_6 B4_6 B9_6 B8_6 -38.61(12) . . . . ?
C1_6 B4_6 B9_6 B8_6 -100.53(14) . . . . ?
B5_6 B4_6 B9_6 B8_6 -138.06(14) . . . . ?
C2_6 B4_6 B9_6 B10_6 61.87(16) . . . . ?
C1_6 B4_6 B9_6 B10_6 -0.05(18) . . . . ?
B5_6 B4_6 B9_6 B10_6 -37.58(13) . . . . ?
B8_6 B4_6 B9_6 B10_6 100.48(15) . . . . ?
C2_6 B4_6 B9_6 B13_6 -0.95(17) . . . . ?
C1_6 B4_6 B9_6 B13_6 -62.87(17) . . . . ?
B5_6 B4_6 B9_6 B13_6 -100.40(14) . . . . ?
B8_6 B4_6 B9_6 B13_6 37.66(13) . . . . ?
C2_6 B4_6 B9_6 B5_6 99.45(14) . . . . ?
C1_6 B4_6 B9_6 B5_6 37.52(12) . . . . ?
B8_6 B4_6 B9_6 B5_6 138.06(14) . . . . ?
C2_6 B8_6 B9_6 B4_6 38.34(12) . . . . ?
B12_6 B8_6 B9_6 B4_6 99.78(14) . . . . ?
B13_6 B8_6 B9_6 B4_6 137.54(14) . . . . ?
C2_6 B8_6 B9_6 B10_6 -62.03(16) . . . . ?
B12_6 B8_6 B9_6 B10_6 -0.59(17) . . . . ?
B13_6 B8_6 B9_6 B10_6 37.17(13) . . . . ?
B4_6 B8_6 B9_6 B10_6 -100.37(14) . . . . ?
C2_6 B8_6 B9_6 B13_6 -99.20(14) . . . . ?
B12_6 B8_6 B9_6 B13_6 -37.76(13) . . . . ?
B4_6 B8_6 B9_6 B13_6 -137.54(14) . . . . ?
C2_6 B8_6 B9_6 B5_6 1.04(17) . . . . ?
B12_6 B8_6 B9_6 B5_6 62.48(16) . . . . ?
B13_6 B8_6 B9_6 B5_6 100.24(14) . . . . ?
B4_6 B8_6 B9_6 B5_6 -37.30(12) . . . . ?
C1_6 B5_6 B9_6 B4_6 -38.09(12) . . . . ?
B6_6 B5_6 B9_6 B4_6 -100.27(15) . . . . ?
B10_6 B5_6 B9_6 B4_6 -137.67(15) . . . . ?
C1_6 B5_6 B9_6 B8_6 -0.63(17) . . . . ?
B4_6 B5_6 B9_6 B8_6 37.46(13) . . . . ?
B6_6 B5_6 B9_6 B8_6 -62.81(16) . . . . ?
B10_6 B5_6 B9_6 B8_6 -100.20(15) . . . . ?
C1_6 B5_6 B9_6 B10_6 99.57(14) . . . . ?
B4_6 B5_6 B9_6 B10_6 137.67(15) . . . . ?
B6_6 B5_6 B9_6 B10_6 37.39(13) . . . . ?
C1_6 B5_6 B9_6 B13_6 62.31(16) . . . . ?
B4_6 B5_6 B9_6 B13_6 100.41(15) . . . . ?
B6_6 B5_6 B9_6 B13_6 0.14(18) . . . . ?
B10_6 B5_6 B9_6 B13_6 -37.26(13) . . . . ?
C1_6 B5_6 B10_6 B13_6 -62.66(17) . . . . ?
B4_6 B5_6 B10_6 B13_6 0.16(18) . . . . ?
B6_6 B5_6 B10_6 B13_6 -100.66(15) . . . . ?
B9_6 B5_6 B10_6 B13_6 37.68(13) . . . . ?
C1_6 B5_6 B10_6 B6_6 38.00(12) . . . . ?
B4_6 B5_6 B10_6 B6_6 100.82(14) . . . . ?
B9_6 B5_6 B10_6 B6_6 138.34(14) . . . . ?
C1_6 B5_6 B10_6 B9_6 -100.34(15) . . . . ?
B4_6 B5_6 B10_6 B9_6 -37.52(13) . . . . ?
B6_6 B5_6 B10_6 B9_6 -138.34(15) . . . . ?
C1_6 B5_6 B10_6 B11_6 0.61(17) . . . . ?
B4_6 B5_6 B10_6 B11_6 63.43(17) . . . . ?
B6_6 B5_6 B10_6 B11_6 -37.39(13) . . . . ?
B9_6 B5_6 B10_6 B11_6 100.95(15) . . . . ?
C1_6 B6_6 B10_6 B13_6 62.99(16) . . . . ?
B7_6 B6_6 B10_6 B13_6 0.54(17) . . . . ?
B5_6 B6_6 B10_6 B13_6 100.93(14) . . . . ?
B11_6 B6_6 B10_6 B13_6 -36.95(12) . . . . ?
C1_6 B6_6 B10_6 B5_6 -37.94(12) . . . . ?
B7_6 B6_6 B10_6 B5_6 -100.39(14) . . . . ?
B11_6 B6_6 B10_6 B5_6 -137.88(14) . . . . ?
C1_6 B6_6 B10_6 B9_6 -0.65(17) . . . . ?
B7_6 B6_6 B10_6 B9_6 -63.10(16) . . . . ?
B5_6 B6_6 B10_6 B9_6 37.29(13) . . . . ?
B11_6 B6_6 B10_6 B9_6 -100.59(15) . . . . ?
C1_6 B6_6 B10_6 B11_6 99.94(14) . . . . ?
B7_6 B6_6 B10_6 B11_6 37.49(12) . . . . ?
B5_6 B6_6 B10_6 B11_6 137.88(14) . . . . ?
B4_6 B9_6 B10_6 B13_6 -100.46(15) . . . . ?
B8_6 B9_6 B10_6 B13_6 -37.19(13) . . . . ?
B5_6 B9_6 B10_6 B13_6 -137.99(14) . . . . ?
B4_6 B9_6 B10_6 B5_6 37.53(13) . . . . ?
B8_6 B9_6 B10_6 B5_6 100.80(14) . . . . ?
B13_6 B9_6 B10_6 B5_6 137.99(14) . . . . ?
B4_6 B9_6 B10_6 B6_6 0.44(18) . . . . ?
B8_6 B9_6 B10_6 B6_6 63.70(16) . . . . ?
B13_6 B9_6 B10_6 B6_6 100.89(15) . . . . ?
B5_6 B9_6 B10_6 B6_6 -37.09(13) . . . . ?
B4_6 B9_6 B10_6 B11_6 -62.70(17) . . . . ?
B8_6 B9_6 B10_6 B11_6 0.56(17) . . . . ?
B13_6 B9_6 B10_6 B11_6 37.76(13) . . . . ?
B5_6 B9_6 B10_6 B11_6 -100.23(15) . . . . ?
C2_6 B7_6 B11_6 B12_6 38.54(12) . . . . ?
C1_6 B7_6 B11_6 B12_6 100.43(13) . . . . ?
B6_6 B7_6 B11_6 B12_6 138.52(14) . . . . ?
C2_6 B7_6 B11_6 B6_6 -99.99(14) . . . . ?
C1_6 B7_6 B11_6 B6_6 -38.10(12) . . . . ?
B12_6 B7_6 B11_6 B6_6 -138.52(14) . . . . ?
C2_6 B7_6 B11_6 B13_6 0.45(17) . . . . ?
C1_6 B7_6 B11_6 B13_6 62.34(16) . . . . ?
B6_6 B7_6 B11_6 B13_6 100.44(15) . . . . ?
B12_6 B7_6 B11_6 B13_6 -38.09(13) . . . . ?
C2_6 B7_6 B11_6 B10_6 -62.61(16) . . . . ?
C1_6 B7_6 B11_6 B10_6 -0.72(16) . . . . ?
B6_6 B7_6 B11_6 B10_6 37.38(12) . . . . ?
B12_6 B7_6 B11_6 B10_6 -101.15(14) . . . . ?
C1_6 B6_6 B11_6 B12_6 0.92(18) . . . . ?
B7_6 B6_6 B11_6 B12_6 -37.35(13) . . . . ?
B5_6 B6_6 B11_6 B12_6 62.92(17) . . . . ?
B10_6 B6_6 B11_6 B12_6 100.67(15) . . . . ?
C1_6 B6_6 B11_6 B7_6 38.28(12) . . . . ?
B5_6 B6_6 B11_6 B7_6 100.27(14) . . . . ?
B10_6 B6_6 B11_6 B7_6 138.02(13) . . . . ?
C1_6 B6_6 B11_6 B13_6 -62.94(16) . . . . ?
B7_6 B6_6 B11_6 B13_6 -101.21(14) . . . . ?
B5_6 B6_6 B11_6 B13_6 -0.95(18) . . . . ?
B10_6 B6_6 B11_6 B13_6 36.81(13) . . . . ?
C1_6 B6_6 B11_6 B10_6 -99.75(14) . . . . ?
B7_6 B6_6 B11_6 B10_6 -138.02(13) . . . . ?
B5_6 B6_6 B11_6 B10_6 -37.75(13) . . . . ?
B13_6 B10_6 B11_6 B12_6 37.54(13) . . . . ?
B5_6 B10_6 B11_6 B12_6 -63.76(16) . . . . ?
B6_6 B10_6 B11_6 B12_6 -101.11(14) . . . . ?
B9_6 B10_6 B11_6 B12_6 -0.33(17) . . . . ?
B13_6 B10_6 B11_6 B7_6 101.37(14) . . . . ?
B5_6 B10_6 B11_6 B7_6 0.07(17) . . . . ?
B6_6 B10_6 B11_6 B7_6 -37.28(12) . . . . ?
B9_6 B10_6 B11_6 B7_6 63.50(16) . . . . ?
B13_6 B10_6 B11_6 B6_6 138.66(13) . . . . ?
B5_6 B10_6 B11_6 B6_6 37.36(12) . . . . ?
B9_6 B10_6 B11_6 B6_6 100.78(14) . . . . ?
B5_6 B10_6 B11_6 B13_6 -101.30(14) . . . . ?
B6_6 B10_6 B11_6 B13_6 -138.66(13) . . . . ?
B9_6 B10_6 B11_6 B13_6 -37.88(12) . . . . ?
C3_6 C2_6 B12_6 B11_6 147.12(15) . . . . ?
C1_6 C2_6 B12_6 B11_6 1.91(18) . . . . ?
B4_6 C2_6 B12_6 B11_6 -65.29(17) . . . . ?
B7_6 C2_6 B12_6 B11_6 39.27(13) . . . . ?
B8_6 C2_6 B12_6 B11_6 -102.17(15) . . . . ?
C3_6 C2_6 B12_6 B8_6 -110.71(17) . . . . ?
C1_6 C2_6 B12_6 B8_6 104.08(14) . . . . ?
B4_6 C2_6 B12_6 B8_6 36.88(13) . . . . ?
B7_6 C2_6 B12_6 B8_6 141.44(14) . . . . ?
C3_6 C2_6 B12_6 B7_6 107.85(17) . . . . ?
C1_6 C2_6 B12_6 B7_6 -37.36(12) . . . . ?
B4_6 C2_6 B12_6 B7_6 -104.56(14) . . . . ?
B8_6 C2_6 B12_6 B7_6 -141.44(14) . . . . ?
C3_6 C2_6 B12_6 B13_6 -150.30(15) . . . . ?
C1_6 C2_6 B12_6 B13_6 64.49(16) . . . . ?
B4_6 C2_6 B12_6 B13_6 -2.71(17) . . . . ?
B7_6 C2_6 B12_6 B13_6 101.86(14) . . . . ?
B8_6 C2_6 B12_6 B13_6 -39.58(13) . . . . ?
B7_6 B11_6 B12_6 C2_6 -38.73(12) . . . . ?
B6_6 B11_6 B12_6 C2_6 -1.70(18) . . . . ?
B13_6 B11_6 B12_6 C2_6 98.93(14) . . . . ?
B10_6 B11_6 B12_6 C2_6 61.69(16) . . . . ?
B7_6 B11_6 B12_6 B8_6 -100.45(14) . . . . ?
B6_6 B11_6 B12_6 B8_6 -63.42(17) . . . . ?
B13_6 B11_6 B12_6 B8_6 37.21(13) . . . . ?
B10_6 B11_6 B12_6 B8_6 -0.03(17) . . . . ?
B6_6 B11_6 B12_6 B7_6 37.03(13) . . . . ?
B13_6 B11_6 B12_6 B7_6 137.65(14) . . . . ?
B10_6 B11_6 B12_6 B7_6 100.42(14) . . . . ?
B7_6 B11_6 B12_6 B13_6 -137.65(14) . . . . ?
B6_6 B11_6 B12_6 B13_6 -100.63(15) . . . . ?
B10_6 B11_6 B12_6 B13_6 -37.23(13) . . . . ?
B13_6 B8_6 B12_6 C2_6 -134.60(14) . . . . ?
B4_6 B8_6 B12_6 C2_6 -33.63(13) . . . . ?
B9_6 B8_6 B12_6 C2_6 -96.83(14) . . . . ?
C2_6 B8_6 B12_6 B11_6 97.21(14) . . . . ?
B13_6 B8_6 B12_6 B11_6 -37.38(13) . . . . ?
B4_6 B8_6 B12_6 B11_6 63.59(17) . . . . ?
B9_6 B8_6 B12_6 B11_6 0.39(18) . . . . ?
C2_6 B8_6 B12_6 B7_6 34.00(12) . . . . ?
B13_6 B8_6 B12_6 B7_6 -100.60(15) . . . . ?
B4_6 B8_6 B12_6 B7_6 0.38(18) . . . . ?
B9_6 B8_6 B12_6 B7_6 -62.83(17) . . . . ?
C2_6 B8_6 B12_6 B13_6 134.60(14) . . . . ?
B4_6 B8_6 B12_6 B13_6 100.97(15) . . . . ?
B9_6 B8_6 B12_6 B13_6 37.77(13) . . . . ?
C1_6 B7_6 B12_6 C2_6 35.51(12) . . . . ?
B6_6 B7_6 B12_6 C2_6 97.70(14) . . . . ?
B11_6 B7_6 B12_6 C2_6 135.04(14) . . . . ?
C2_6 B7_6 B12_6 B11_6 -135.04(14) . . . . ?
C1_6 B7_6 B12_6 B11_6 -99.53(14) . . . . ?
B6_6 B7_6 B12_6 B11_6 -37.35(12) . . . . ?
C2_6 B7_6 B12_6 B8_6 -34.10(13) . . . . ?
C1_6 B7_6 B12_6 B8_6 1.41(17) . . . . ?
B6_6 B7_6 B12_6 B8_6 63.60(16) . . . . ?
B11_6 B7_6 B12_6 B8_6 100.94(15) . . . . ?
C2_6 B7_6 B12_6 B13_6 -97.19(14) . . . . ?
C1_6 B7_6 B12_6 B13_6 -61.68(16) . . . . ?
B6_6 B7_6 B12_6 B13_6 0.50(17) . . . . ?
B11_6 B7_6 B12_6 B13_6 37.85(13) . . . . ?
C2_6 B8_6 B13_6 B10_6 61.61(17) . . . . ?
B12_6 B8_6 B13_6 B10_6 100.66(15) . . . . ?
B4_6 B8_6 B13_6 B10_6 0.25(19) . . . . ?
B9_6 B8_6 B13_6 B10_6 -37.53(13) . . . . ?
C2_6 B8_6 B13_6 B11_6 -2.13(18) . . . . ?
B12_6 B8_6 B13_6 B11_6 36.92(13) . . . . ?
B4_6 B8_6 B13_6 B11_6 -63.49(17) . . . . ?
B9_6 B8_6 B13_6 B11_6 -101.27(15) . . . . ?
C2_6 B8_6 B13_6 B12_6 -39.05(13) . . . . ?
B4_6 B8_6 B13_6 B12_6 -100.41(15) . . . . ?
B9_6 B8_6 B13_6 B12_6 -138.19(14) . . . . ?
C2_6 B8_6 B13_6 B9_6 99.14(14) . . . . ?
B12_6 B8_6 B13_6 B9_6 138.19(14) . . . . ?
B4_6 B8_6 B13_6 B9_6 37.78(13) . . . . ?
B5_6 B10_6 B13_6 B8_6 -0.26(19) . . . . ?
B6_6 B10_6 B13_6 B8_6 -63.39(17) . . . . ?
B9_6 B10_6 B13_6 B8_6 37.39(13) . . . . ?
B11_6 B10_6 B13_6 B8_6 -100.27(15) . . . . ?
B5_6 B10_6 B13_6 B11_6 100.01(15) . . . . ?
B6_6 B10_6 B13_6 B11_6 36.88(12) . . . . ?
B9_6 B10_6 B13_6 B11_6 137.66(14) . . . . ?
B5_6 B10_6 B13_6 B12_6 62.90(17) . . . . ?
B6_6 B10_6 B13_6 B12_6 -0.23(17) . . . . ?
B9_6 B10_6 B13_6 B12_6 100.55(14) . . . . ?
B11_6 B10_6 B13_6 B12_6 -37.10(12) . . . . ?
B5_6 B10_6 B13_6 B9_6 -37.65(13) . . . . ?
B6_6 B10_6 B13_6 B9_6 -100.78(14) . . . . ?
B11_6 B10_6 B13_6 B9_6 -137.66(14) . . . . ?
B12_6 B11_6 B13_6 B8_6 -37.06(13) . . . . ?
B7_6 B11_6 B13_6 B8_6 1.06(18) . . . . ?
B6_6 B11_6 B13_6 B8_6 64.21(17) . . . . ?
B10_6 B11_6 B13_6 B8_6 101.13(15) . . . . ?
B12_6 B11_6 B13_6 B10_6 -138.19(14) . . . . ?
B7_6 B11_6 B13_6 B10_6 -100.07(14) . . . . ?
B6_6 B11_6 B13_6 B10_6 -36.91(12) . . . . ?
B7_6 B11_6 B13_6 B12_6 38.12(13) . . . . ?
B6_6 B11_6 B13_6 B12_6 101.28(14) . . . . ?
B10_6 B11_6 B13_6 B12_6 138.19(14) . . . . ?
B12_6 B11_6 B13_6 B9_6 -100.25(14) . . . . ?
B7_6 B11_6 B13_6 B9_6 -62.13(17) . . . . ?
B6_6 B11_6 B13_6 B9_6 1.03(18) . . . . ?
B10_6 B11_6 B13_6 B9_6 37.94(13) . . . . ?
C2_6 B12_6 B13_6 B8_6 39.18(12) . . . . ?
B11_6 B12_6 B13_6 B8_6 138.28(14) . . . . ?
B7_6 B12_6 B13_6 B8_6 100.59(14) . . . . ?
C2_6 B12_6 B13_6 B10_6 -61.58(16) . . . . ?
B11_6 B12_6 B13_6 B10_6 37.53(12) . . . . ?
B8_6 B12_6 B13_6 B10_6 -100.76(14) . . . . ?
B7_6 B12_6 B13_6 B10_6 -0.17(17) . . . . ?
C2_6 B12_6 B13_6 B11_6 -99.10(14) . . . . ?
B8_6 B12_6 B13_6 B11_6 -138.28(14) . . . . ?
B7_6 B12_6 B13_6 B11_6 -37.70(12) . . . . ?
C2_6 B12_6 B13_6 B9_6 1.94(17) . . . . ?
B11_6 B12_6 B13_6 B9_6 101.04(14) . . . . ?
B8_6 B12_6 B13_6 B9_6 -37.24(13) . . . . ?
B7_6 B12_6 B13_6 B9_6 63.35(16) . . . . ?
B4_6 B9_6 B13_6 B8_6 -37.83(13) . . . . ?
B10_6 B9_6 B13_6 B8_6 -138.08(14) . . . . ?
B5_6 B9_6 B13_6 B8_6 -100.74(15) . . . . ?
B4_6 B9_6 B13_6 B10_6 100.24(15) . . . . ?
B8_6 B9_6 B13_6 B10_6 138.08(14) . . . . ?
B5_6 B9_6 B13_6 B10_6 37.33(13) . . . . ?
B4_6 B9_6 B13_6 B11_6 62.19(17) . . . . ?
B8_6 B9_6 B13_6 B11_6 100.02(15) . . . . ?
B10_6 B9_6 B13_6 B11_6 -38.05(13) . . . . ?
B5_6 B9_6 B13_6 B11_6 -0.72(18) . . . . ?
B4_6 B9_6 B13_6 B12_6 -0.63(18) . . . . ?
B8_6 B9_6 B13_6 B12_6 37.21(13) . . . . ?
B10_6 B9_6 B13_6 B12_6 -100.87(15) . . . . ?
B5_6 B9_6 B13_6 B12_6 -63.53(17) . . . . ?


_chemical_name_systematic        6
_chemical_name_common            (SIMes)[BP(H)B(H)(C2B10H10Me)C(C12H8)S]
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_MaDi240_MaJu_a
_database_code_depnum_ccdc_archive 'CCDC 2428372'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_MaDi240_MaJu_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         53 Report
RESPONSE: affected by beamstop
;

_audit_creation_method           'CIF-fill 1.5o (K.Radacki, 2005-24)'
_audit_creation_date             2025-01-02
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C55 H53 As B2 N2'
_chemical_formula_sum            'C55 H53 As B2 N2'
_chemical_formula_weight         838.53

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'
As As -0.9300 1.0051 '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                   13.8895(2)
_cell_length_b                   14.0251(2)
_cell_length_c                   14.5748(2)
_cell_angle_alpha                61.329(2)
_cell_angle_beta                 73.8450(10)
_cell_angle_gamma                64.999(2)
_cell_volume                     2247.48(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30113
_cell_measurement_theta_min      3.5220
_cell_measurement_theta_max      74.6690

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             880.0
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0336
0 0 -1 0.0172
0 -1 -1 0.0010
0 1 1 0.0775
0 1 0 0.0577
1 1 1 0.0893
-1 -1 -1 0.0737
1 1 0 0.0677
1 0 1 0.0604
-1 0 -1 0.0752
1 0 0 0.0610
-1 0 1 0.0837
1 -1 0 0.0378
-1 1 0 0.0945
-1 1 2 0.0829
1 -1 -2 0.0212
-1 -2 0 0.0450
1 2 0 0.0685
-1 -1 1 0.0500
2 1 0 0.0721
1 1 -1 0.0513

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    -47.00  -8.00   0.60    1.00    --  -26.00 117.00  73.62   65
  2  ω    -95.00 -60.80   0.60    1.00    --  -46.00 -47.00 -48.55   57
  3  ω    -95.00 -60.80   0.60    1.00    --  -46.00 -49.00 -14.93   57
  4  ω   -107.00 -73.40   0.60    1.00    --  -58.00 -49.00 102.08   56
  5  ω   -107.00 -73.40   0.60    1.00    --  -58.00 -50.00  43.24   56
  6  ω   -111.00 -77.40   0.60    1.00    --  -62.00 -49.00 166.09   56
  7  ω   -119.00 -85.40   0.60    1.00    --  -70.00 -47.00  24.80   56
  8  ω   -118.00 -84.40   0.60    1.00    --  -70.00 -54.00-104.84   56
  9  ω   -120.00 -83.40   0.60    1.00    --  -70.00 -43.00  87.45   61
 10  ω    -97.00 -33.40   0.60    1.00    --  -78.00 114.00-112.85  106
 11  ω    -97.00 -33.40   0.60    1.00    --  -78.00 114.00 -78.02  106
 12  ω    -98.00 -32.00   0.60    1.00    --  -79.50 120.00  31.77  110
 13  ω   -126.00 -89.40   0.60    1.00    --  -79.50-131.00-136.85   61
 14  ω   -129.00 -93.00   0.60    1.00    --  -79.50 -47.00  51.24   60
 15  ω   -126.00 -86.40   0.60    1.00    --  -79.50-136.00 -52.73   66
 16  ω   -102.00 -33.00   0.60    1.00    --  -79.50 132.00  70.24  115
 17  ω   -125.00 -92.00   0.60    1.00    --  -79.50 -61.00 160.49   55
 18  ω   -127.00 -93.40   0.60    1.00    --  -79.50 -55.00 171.57   56
 19  ω    -97.00 -34.00   0.60    1.00    --  -79.50 115.00 179.43  105
 20  ω   -125.00 -92.00   0.60    1.00    --  -79.50 -60.00-129.64   55
 21  ω    -97.00 -34.00   0.60    1.00    --  -79.50 116.00-107.33  105
 22  ω   -126.00 -96.00   0.60    1.00    --  -79.50-117.00 -17.25   50
 23  ω   -128.00 -94.40   0.60    1.00    --  -79.50 -50.00 -30.58   56
 24  ω    -96.00 -34.80   0.60    1.00    --  -79.50 114.00 121.01  102
 25  ω   -125.00 -92.00   0.60    1.00    --  -79.50 -60.00  79.56   55
 26  ω   -125.00 -92.00   0.60    1.00    --  -79.50 -61.00 -46.19   55
 27  ω   -126.00 -92.40   0.60    1.00    --  -79.50-125.00 109.29   56
 28  ω    -92.00 -35.00   0.60    1.00    --  -79.50 102.00  33.13   95
 29  ω   -126.00 -87.00   0.60    1.00    --  -79.50-132.00  33.74   65
 30  ω   -126.00 -92.40   0.60    1.00    --  -79.50 -58.00  12.23   56
 31  ω   -128.00 -94.40   0.60    1.00    --  -79.50 -52.00  96.64   56
 32  ω   -126.00 -93.00   0.60    1.00    --  -79.50-120.00 136.74   55
 33  ω     40.00  88.60   0.60    1.00    --   82.35 -95.00  30.00   81
 34  ω     40.00  88.60   0.60    1.00    --   82.35 -95.00-150.00   81
 35  ω     40.00  88.60   0.60    1.00    --   82.35 -95.00  60.00   81
 36  ω     40.00  88.60   0.60    1.00    --   82.35 -95.00   0.00   81
 37  ω     37.00  91.60   0.60    1.00    --   82.35-112.00  30.00   91
 38  ω     46.00 133.00   0.60    1.00    --   82.35  15.00   0.00  145
 39  ω     40.00  88.60   0.60    1.00    --   82.35 -95.00 120.00   81
 40  ω     40.00  88.60   0.60    1.00    --   82.35 -95.00  90.00   81
 41  ω     40.00  88.60   0.60    1.00    --   82.35 -95.00 150.00   81
 42  ω     37.00  91.60   0.60    1.00    --   82.35-112.00 -60.00   91
 43  ω     97.00 130.00   0.60    1.00    --   85.25  60.00-107.90   55
 44  ω    100.00 130.00   0.60    1.00    --   85.25 119.00  -9.92   50
 45  ω     98.00 134.60   0.60    1.00    --   85.25  43.00 142.25   61
 46  ω     98.00 131.60   0.60    1.00    --   85.25  55.00-150.77   56
 47  ω     42.00  93.00   0.60    1.00    --   85.25 -97.00 -30.83   85
 48  ω     43.00  91.00   0.60    1.00    --   85.25 -94.00-118.03   80
 49  ω     38.00  98.00   0.60    1.00    --   85.25-120.00 161.31  100
 50  ω    101.00 131.00   0.60    1.00    --   85.25 118.00 -32.38   50
 51  ω     96.00 135.60   0.60    1.00    --   85.25  34.00-172.23   66
 52  ω     99.00 132.60   0.60    1.00    --   85.25  52.00  36.46   56
 53  ω     45.00  93.00   0.60    1.00    --   85.25 -97.00 179.12   80
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0254390000
_diffrn_orient_matrix_UB_12      0.0917089000
_diffrn_orient_matrix_UB_13      0.0410645000
_diffrn_orient_matrix_UB_21      -0.1158653000
_diffrn_orient_matrix_UB_22      0.0014261000
_diffrn_orient_matrix_UB_23      0.0335106000
_diffrn_orient_matrix_UB_31      0.0323022000
_diffrn_orient_matrix_UB_32      -0.0967359000
_diffrn_orient_matrix_UB_33      0.1088113000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            41801
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.472
_diffrn_reflns_theta_max         70.071
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8445
_reflns_number_gt                8021
_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       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_structure_solution    "SHELXT 2018/2 (Sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          
;
The data was twinned but solved and refined as a single crystal as the twinning was < 7%.
The structure contains multiple twofold disorders, one in a mesityl substituents (RESI 31/32 MES),
refined to a 44:56 ratio, and four in the C-bound phenyl substituents of the borole ring
(RESI 71/72, 81/82, 91/92 and 101/102), all refined with the same 71:29 ratio, 
as refinement with four different variables provided very similar ratios between 69:31 and 72:28.
Benzene rings in all five disorders were idealized with AFIX 66. 1,2- and 1,3-distances in RESI 31/32 MES
were restrained to similarity with SAME applied to the entire residues. For all disorders ADPs were restrained 
to similarity using SIMU 0.003 or 0.005.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+2.2178P] 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         8445
_refine_ls_number_parameters     735
_refine_ls_number_restraints     1071
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1264
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.027
_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
As1_1 As 0.67020(2) 0.37868(2) 0.70333(2) 0.02997(10) Uani 1 1 d . . . . .
B1_1 B 0.8293(2) 0.3303(2) 0.6395(2) 0.0331(5) Uani 1 1 d . . . . .
H1_1 H 0.880(2) 0.240(3) 0.700(2) 0.050 Uiso 1 1 d . U . . .
H2_1 H 0.859(2) 0.403(3) 0.615(2) 0.050 Uiso 1 1 d . U . . .
N1_2 N 0.83145(16) 0.22021(16) 0.53667(14) 0.0312(4) Uani 1 1 d . . . . .
C1_2 C 0.81943(17) 0.31908(19) 0.53897(18) 0.0291(4) Uani 1 1 d . . . . .
N2_2 N 0.79654(15) 0.40504(16) 0.44386(15) 0.0306(4) Uani 1 1 d . . . . .
C2_2 C 0.8198(2) 0.2359(2) 0.43221(18) 0.0395(5) Uani 1 1 d . . . . .
H2A_2 H 0.759371 0.214414 0.434990 0.047 Uiso 1 1 calc R U . . .
H2B_2 H 0.885866 0.189210 0.403994 0.047 Uiso 1 1 calc R U . . .
C3_2 C 0.7986(3) 0.3643(2) 0.3668(2) 0.0493(7) Uani 1 1 d . . . . .
H3A_2 H 0.856143 0.378254 0.309382 0.059 Uiso 1 1 calc R U . . .
H3B_2 H 0.729439 0.402896 0.336306 0.059 Uiso 1 1 calc R U . . .
C1_31 C 0.8579(6) 0.1131(6) 0.6162(8) 0.0301(10) Uani 0.442(13) 1 d DG U P A 1
C2_31 C 0.7852(5) 0.0593(7) 0.6831(9) 0.0320(10) Uani 0.442(13) 1 d DG U P A 1
C3_31 C 0.8212(6) -0.0539(6) 0.7581(7) 0.0328(10) Uani 0.442(13) 1 d DG U P A 1
H3_31 H 0.771442 -0.090676 0.803823 0.039 Uiso 0.442(13) 1 calc R U P A 1
C4_31 C 0.9300(6) -0.1133(4) 0.7662(5) 0.0359(11) Uani 0.442(13) 1 d DG U P A 1
C5_31 C 1.0028(5) -0.0595(6) 0.6992(6) 0.0340(10) Uani 0.442(13) 1 d DG U P A 1
H5_31 H 1.077113 -0.100036 0.704760 0.041 Uiso 0.442(13) 1 calc R U P A 1
C6_31 C 0.9667(6) 0.0537(6) 0.6243(6) 0.0305(9) Uani 0.442(13) 1 d DG U P A 1
C7_31 C 0.6664(9) 0.1233(12) 0.6767(14) 0.0352(19) Uani 0.442(13) 1 d D U P A 1
H7A_31 H 0.635601 0.082481 0.660334 0.053 Uiso 0.442(13) 1 calc R U P A 1
H7B_31 H 0.653907 0.201946 0.621358 0.053 Uiso 0.442(13) 1 calc R U P A 1
H7C_31 H 0.632662 0.126795 0.744184 0.053 Uiso 0.442(13) 1 calc R U P A 1
C8_31 C 0.9675(9) -0.2417(7) 0.8413(7) 0.0533(19) Uani 0.442(13) 1 d D U P A 1
H8A_31 H 1.036077 -0.262539 0.864873 0.080 Uiso 0.442(13) 1 calc R U P A 1
H8B_31 H 0.976023 -0.288438 0.804824 0.080 Uiso 0.442(13) 1 calc R U P A 1
H8C_31 H 0.914553 -0.256177 0.902146 0.080 Uiso 0.442(13) 1 calc R U P A 1
C9_31 C 1.0482(7) 0.1106(9) 0.5501(8) 0.0377(16) Uani 0.442(13) 1 d D U P A 1
H9A_31 H 1.120183 0.052858 0.560066 0.057 Uiso 0.442(13) 1 calc R U P A 1
H9B_31 H 1.043162 0.173357 0.565563 0.057 Uiso 0.442(13) 1 calc R U P A 1
H9C_31 H 1.033344 0.141931 0.477282 0.057 Uiso 0.442(13) 1 calc R U P A 1
C1_32 C 0.8590(5) 0.1043(4) 0.6234(6) 0.0289(8) Uani 0.558(13) 1 d DG U P A 2
C2_32 C 0.7751(4) 0.0644(5) 0.6810(7) 0.0291(8) Uani 0.558(13) 1 d DG U P A 2
C3_32 C 0.7958(4) -0.0477(5) 0.7589(5) 0.0320(8) Uani 0.558(13) 1 d DG U P A 2
H3_32 H 0.738438 -0.075008 0.798239 0.038 Uiso 0.558(13) 1 calc R U P A 2
C4_32 C 0.9004(5) -0.1200(3) 0.7792(4) 0.0311(8) Uani 0.558(13) 1 d DG U P A 2
C5_32 C 0.9843(4) -0.0801(4) 0.7216(5) 0.0321(9) Uani 0.558(13) 1 d DG U P A 2
H5_32 H 1.055761 -0.129499 0.735453 0.038 Uiso 0.558(13) 1 calc R U P A 2
C6_32 C 0.9636(4) 0.0321(5) 0.6437(5) 0.0327(8) Uani 0.558(13) 1 d DG U P A 2
C7_32 C 0.6590(7) 0.1430(9) 0.6659(10) 0.0329(15) Uani 0.558(13) 1 d D U P A 2
H7A_32 H 0.614498 0.095910 0.686188 0.049 Uiso 0.558(13) 1 calc R U P A 2
H7B_32 H 0.652719 0.197742 0.591940 0.049 Uiso 0.558(13) 1 calc R U P A 2
H7C_32 H 0.635159 0.185663 0.709790 0.049 Uiso 0.558(13) 1 calc R U P A 2
C8_32 C 0.9258(7) -0.2446(5) 0.8612(6) 0.0446(14) Uani 0.558(13) 1 d D U P A 2
H8A_32 H 0.986930 -0.265913 0.896745 0.067 Uiso 0.558(13) 1 calc R U P A 2
H8B_32 H 0.943202 -0.295962 0.826746 0.067 Uiso 0.558(13) 1 calc R U P A 2
H8C_32 H 0.863773 -0.252267 0.912779 0.067 Uiso 0.558(13) 1 calc R U P A 2
C9_32 C 1.0548(6) 0.0768(7) 0.5791(7) 0.0408(14) Uani 0.558(13) 1 d D U P A 2
H9A_32 H 1.122721 0.017662 0.605441 0.061 Uiso 0.558(13) 1 calc R U P A 2
H9B_32 H 1.044647 0.147170 0.585197 0.061 Uiso 0.558(13) 1 calc R U P A 2
H9C_32 H 1.055532 0.094397 0.505302 0.061 Uiso 0.558(13) 1 calc R U P A 2
C1_4 C 0.78646(18) 0.52298(19) 0.41057(18) 0.0313(5) Uani 1 1 d D . . . .
C2_4 C 0.68556(19) 0.6077(2) 0.39600(19) 0.0362(5) Uani 1 1 d D . . . .
C3_4 C 0.6785(2) 0.7223(2) 0.3572(2) 0.0424(6) Uani 1 1 d D . . . .
H3_4 H 0.610314 0.781351 0.346930 0.051 Uiso 1 1 calc R U . . .
C4_4 C 0.7685(2) 0.7526(2) 0.3333(2) 0.0430(6) Uani 1 1 d D . . . .
C5_4 C 0.8674(2) 0.6655(2) 0.3500(2) 0.0404(6) Uani 1 1 d D . . . .
H5_4 H 0.929098 0.685427 0.335859 0.048 Uiso 1 1 calc R U . . .
C6_4 C 0.87900(18) 0.5499(2) 0.38705(19) 0.0346(5) Uani 1 1 d D . . . .
C7_4 C 0.5869(2) 0.5763(3) 0.4205(2) 0.0457(6) Uani 1 1 d D . . . .
H7A_4 H 0.523133 0.644000 0.417935 0.069 Uiso 1 1 calc R U . . .
H7B_4 H 0.587535 0.513397 0.490864 0.069 Uiso 1 1 calc R U . . .
H7C_4 H 0.586034 0.551203 0.368614 0.069 Uiso 1 1 calc R U . . .
C8_4 C 0.7602(3) 0.8775(2) 0.2873(3) 0.0608(9) Uani 1 1 d D . . . .
H8A_4 H 0.816730 0.882742 0.310757 0.091 Uiso 1 1 calc R U . . .
H8B_4 H 0.690437 0.922450 0.310816 0.091 Uiso 1 1 calc R U . . .
H8C_4 H 0.768121 0.908479 0.210433 0.091 Uiso 1 1 calc R U . . .
C9_4 C 0.98774(19) 0.4581(2) 0.3987(2) 0.0429(6) Uani 1 1 d D . . . .
H9A_4 H 1.041613 0.492264 0.385345 0.064 Uiso 1 1 calc R U . . .
H9B_4 H 1.002487 0.425154 0.348148 0.064 Uiso 1 1 calc R U . . .
H9C_4 H 0.990038 0.396899 0.470186 0.064 Uiso 1 1 calc R U . . .
C1_5 C 0.6823(2) 0.3586(2) 0.85320(19) 0.0390(5) Uani 1 1 d . U . . .
B1_5 B 0.5844(2) 0.3195(2) 0.8916(2) 0.0372(6) Uani 1 1 d . . . . .
C2_5 C 0.6409(2) 0.4831(2) 0.77900(19) 0.0398(6) Uani 1 1 d . . . . .
C3_5 C 0.5212(2) 0.5232(2) 0.7961(2) 0.0444(6) Uani 1 1 d . . . . .
C4_5 C 0.4845(2) 0.4317(2) 0.85872(19) 0.0393(6) Uani 1 1 d . . . . .
C1_6 C 0.5840(2) 0.1928(2) 0.96052(19) 0.0382(5) Uani 1 1 d . . . . .
C2_6 C 0.5101(2) 0.1721(3) 1.0492(2) 0.0514(7) Uani 1 1 d . . . . .
H2_6 H 0.459101 0.235339 1.064014 0.062 Uiso 1 1 calc R U . . .
C3_6 C 0.5099(3) 0.0608(3) 1.1158(2) 0.0583(8) Uani 1 1 d . . . . .
H3_6 H 0.460373 0.048636 1.176577 0.070 Uiso 1 1 calc R U . . .
C4_6 C 0.5806(3) -0.0315(3) 1.0948(2) 0.0543(7) Uani 1 1 d . . . . .
H4_6 H 0.578437 -0.107108 1.139371 0.065 Uiso 1 1 calc R U . . .
C5_6 C 0.6551(3) -0.0141(2) 1.0081(2) 0.0489(7) Uani 1 1 d . . . . .
H5_6 H 0.704882 -0.077923 0.993510 0.059 Uiso 1 1 calc R U . . .
C6_6 C 0.6568(2) 0.0970(2) 0.94265(19) 0.0403(5) Uani 1 1 d . . . . .
H6_6 H 0.709049 0.107792 0.884090 0.048 Uiso 1 1 calc R U . . .
C1_71 C 0.7905(3) 0.2967(3) 0.8984(3) 0.0432(7) Uani 0.706(4) 1 d G U P B 1
C2_71 C 0.8045(2) 0.1969(3) 0.9915(3) 0.0468(8) Uani 0.706(4) 1 d G U P B 1
H2_71 H 0.746853 0.169117 1.027189 0.056 Uiso 0.706(4) 1 calc R U P B 1
C3_71 C 0.9030(3) 0.1379(3) 1.0324(2) 0.0532(9) Uani 0.706(4) 1 d G U P B 1
H3_71 H 0.912527 0.069673 1.096003 0.064 Uiso 0.706(4) 1 calc R U P B 1
C4_71 C 0.9874(2) 0.1786(3) 0.9802(3) 0.0543(9) Uani 0.706(4) 1 d G U P B 1
H4_71 H 1.054624 0.138212 1.008099 0.065 Uiso 0.706(4) 1 calc R U P B 1
C5_71 C 0.9734(3) 0.2784(3) 0.8871(3) 0.0509(8) Uani 0.706(4) 1 d G U P B 1
H5_71 H 1.031047 0.306196 0.851380 0.061 Uiso 0.706(4) 1 calc R U P B 1
C6_71 C 0.8749(3) 0.3374(3) 0.8462(3) 0.0457(8) Uani 0.706(4) 1 d G U P B 1
H6_71 H 0.865374 0.405642 0.782564 0.055 Uiso 0.706(4) 1 calc R U P B 1
C1_72 C 0.7869(7) 0.2959(8) 0.8978(8) 0.0418(12) Uani 0.294(4) 1 d G U P B 2
C2_72 C 0.7797(6) 0.2166(9) 1.0016(8) 0.0463(12) Uani 0.294(4) 1 d G U P B 2
H2_72 H 0.712908 0.208052 1.035613 0.056 Uiso 0.294(4) 1 calc R U P B 2
C3_72 C 0.8704(7) 0.1499(8) 1.0558(6) 0.0527(13) Uani 0.294(4) 1 d G U P B 2
H3_72 H 0.865486 0.095702 1.126800 0.063 Uiso 0.294(4) 1 calc R U P B 2
C4_72 C 0.9681(6) 0.1624(8) 1.0061(7) 0.0531(13) Uani 0.294(4) 1 d G U P B 2
H4_72 H 1.030090 0.116795 1.043141 0.064 Uiso 0.294(4) 1 calc R U P B 2
C5_72 C 0.9753(7) 0.2417(8) 0.9023(7) 0.0512(13) Uani 0.294(4) 1 d G U P B 2
H5_72 H 1.042117 0.250238 0.868295 0.061 Uiso 0.294(4) 1 calc R U P B 2
C6_72 C 0.8847(9) 0.3084(8) 0.8481(6) 0.0470(13) Uani 0.294(4) 1 d G U P B 2
H6_72 H 0.889540 0.362588 0.777107 0.056 Uiso 0.294(4) 1 calc R U P B 2
C1_81 C 0.6878(3) 0.5742(3) 0.7424(3) 0.0343(8) Uani 0.706(4) 1 d G U P B 1
C2_81 C 0.6889(3) 0.6095(3) 0.8162(2) 0.0436(8) Uani 0.706(4) 1 d G U P B 1
H2_81 H 0.664494 0.572150 0.887603 0.052 Uiso 0.706(4) 1 calc R U P B 1
C3_81 C 0.7256(3) 0.6995(3) 0.7856(3) 0.0459(8) Uani 0.706(4) 1 d G U P B 1
H3_81 H 0.726406 0.723705 0.836086 0.055 Uiso 0.706(4) 1 calc R U P B 1
C4_81 C 0.7613(3) 0.7542(3) 0.6812(3) 0.0430(9) Uani 0.706(4) 1 d G U P B 1
H4_81 H 0.786451 0.815748 0.660258 0.052 Uiso 0.706(4) 1 calc R U P B 1
C5_81 C 0.7602(5) 0.7189(5) 0.6073(2) 0.0397(10) Uani 0.706(4) 1 d G U P B 1
H5_81 H 0.784585 0.756236 0.535946 0.048 Uiso 0.706(4) 1 calc R U P B 1
C6_81 C 0.7234(5) 0.6288(5) 0.6379(3) 0.0343(8) Uani 0.706(4) 1 d G U P B 1
H6_81 H 0.722674 0.604681 0.587461 0.041 Uiso 0.706(4) 1 calc R U P B 1
C1_82 C 0.7132(8) 0.5631(9) 0.7441(9) 0.0422(18) Uani 0.294(4) 1 d G U P B 2
C2_82 C 0.7378(7) 0.5794(7) 0.8205(6) 0.0451(15) Uani 0.294(4) 1 d G U P B 2
H2_82 H 0.729681 0.529158 0.892539 0.054 Uiso 0.294(4) 1 calc R U P B 2
C3_82 C 0.7743(7) 0.6692(7) 0.7916(7) 0.0454(15) Uani 0.294(4) 1 d G U P B 2
H3_82 H 0.791141 0.680302 0.843889 0.054 Uiso 0.294(4) 1 calc R U P B 2
C4_82 C 0.7863(8) 0.7427(8) 0.6863(8) 0.0435(16) Uani 0.294(4) 1 d G U P B 2
H4_82 H 0.811208 0.804066 0.666524 0.052 Uiso 0.294(4) 1 calc R U P B 2
C5_82 C 0.7617(11) 0.7264(12) 0.6098(6) 0.0375(16) Uani 0.294(4) 1 d G U P B 2
H5_82 H 0.769815 0.776687 0.537807 0.045 Uiso 0.294(4) 1 calc R U P B 2
C6_82 C 0.7252(12) 0.6367(13) 0.6387(8) 0.0354(17) Uani 0.294(4) 1 d G U P B 2
H6_82 H 0.708355 0.625543 0.586454 0.043 Uiso 0.294(4) 1 calc R U P B 2
C1_91 C 0.4543(2) 0.6499(2) 0.7348(3) 0.0440(9) Uani 0.706(4) 1 d G U P B 1
C2_91 C 0.4732(3) 0.7005(3) 0.6260(3) 0.0433(10) Uani 0.706(4) 1 d G U P B 1
H2_91 H 0.518904 0.654131 0.589580 0.052 Uiso 0.706(4) 1 calc R U P B 1
C3_91 C 0.4254(3) 0.8190(4) 0.5705(2) 0.0497(10) Uani 0.706(4) 1 d G U P B 1
H3_91 H 0.438370 0.853537 0.496201 0.060 Uiso 0.706(4) 1 calc R U P B 1
C4_91 C 0.3586(3) 0.8868(2) 0.6238(2) 0.0525(9) Uani 0.706(4) 1 d G U P B 1
H4_91 H 0.325890 0.967778 0.585920 0.063 Uiso 0.706(4) 1 calc R U P B 1
C5_91 C 0.3396(3) 0.8362(2) 0.7326(2) 0.0633(11) Uani 0.706(4) 1 d G U P B 1
H5_91 H 0.293942 0.882613 0.769018 0.076 Uiso 0.706(4) 1 calc R U P B 1
C6_91 C 0.3874(3) 0.7178(2) 0.7881(2) 0.0589(10) Uani 0.706(4) 1 d G U P B 1
H6_91 H 0.374475 0.683206 0.862399 0.071 Uiso 0.706(4) 1 calc R U P B 1
C1_92 C 0.4780(8) 0.6475(5) 0.7408(8) 0.0515(18) Uani 0.294(4) 1 d G U P B 2
C2_92 C 0.4581(9) 0.6948(9) 0.6367(8) 0.0436(17) Uani 0.294(4) 1 d G U P B 2
H2_92 H 0.471098 0.645490 0.603893 0.052 Uiso 0.294(4) 1 calc R U P B 2
C3_92 C 0.4191(9) 0.8142(9) 0.5806(6) 0.050(2) Uani 0.294(4) 1 d G U P B 2
H3_92 H 0.405496 0.846486 0.509394 0.060 Uiso 0.294(4) 1 calc R U P B 2
C4_92 C 0.4000(7) 0.8863(6) 0.6285(6) 0.0573(18) Uani 0.294(4) 1 d G U P B 2
H4_92 H 0.373402 0.967911 0.590180 0.069 Uiso 0.294(4) 1 calc R U P B 2
C5_92 C 0.4199(7) 0.8390(5) 0.7327(6) 0.0613(17) Uani 0.294(4) 1 d G U P B 2
H5_92 H 0.406909 0.888340 0.765464 0.074 Uiso 0.294(4) 1 calc R U P B 2
C6_92 C 0.4589(7) 0.7196(5) 0.7888(5) 0.0588(17) Uani 0.294(4) 1 d G U P B 2
H6_92 H 0.472511 0.687343 0.859965 0.071 Uiso 0.294(4) 1 calc R U P B 2
C1_101 C 0.3674(2) 0.4341(4) 0.8752(3) 0.0425(11) Uani 0.706(4) 1 d G U P B 1
C2_101 C 0.3492(3) 0.3610(4) 0.8482(4) 0.0423(10) Uani 0.706(4) 1 d G U P B 1
H2_101 H 0.406802 0.312565 0.819499 0.051 Uiso 0.706(4) 1 calc R U P B 1
C3_101 C 0.2468(3) 0.3587(3) 0.8631(3) 0.0469(10) Uani 0.706(4) 1 d G U P B 1
H3_101 H 0.234347 0.308767 0.844612 0.056 Uiso 0.706(4) 1 calc R U P B 1
C4_101 C 0.1625(2) 0.4296(3) 0.9050(3) 0.0513(12) Uani 0.706(4) 1 d G U P B 1
H4_101 H 0.092528 0.428039 0.915207 0.062 Uiso 0.706(4) 1 calc R U P B 1
C5_101 C 0.1807(2) 0.5027(3) 0.9320(2) 0.0497(13) Uani 0.706(4) 1 d G U P B 1
H5_101 H 0.123162 0.551110 0.960691 0.060 Uiso 0.706(4) 1 calc R U P B 1
C6_101 C 0.2832(3) 0.5049(3) 0.9171(3) 0.0440(9) Uani 0.706(4) 1 d G U P B 1
H6_101 H 0.295616 0.554909 0.935579 0.053 Uiso 0.706(4) 1 calc R U P B 1
C1_102 C 0.3812(5) 0.4448(10) 0.8756(9) 0.0354(15) Uani 0.294(4) 1 d G U P B 2
C2_102 C 0.3475(7) 0.3700(9) 0.8660(9) 0.0397(18) Uani 0.294(4) 1 d G U P B 2
H2_102 H 0.398041 0.309890 0.846498 0.048 Uiso 0.294(4) 1 calc R U P B 2
C3_102 C 0.2399(8) 0.3831(7) 0.8849(8) 0.0443(18) Uani 0.294(4) 1 d G U P B 2
H3_102 H 0.216819 0.332000 0.878327 0.053 Uiso 0.294(4) 1 calc R U P B 2
C4_102 C 0.1659(5) 0.4711(7) 0.9134(7) 0.044(2) Uani 0.294(4) 1 d G U P B 2
H4_102 H 0.092344 0.480061 0.926287 0.053 Uiso 0.294(4) 1 calc R U P B 2
C5_102 C 0.1996(6) 0.5459(6) 0.9229(7) 0.047(2) Uani 0.294(4) 1 d G U P B 2
H5_102 H 0.149089 0.606014 0.942420 0.056 Uiso 0.294(4) 1 calc R U P B 2
C6_102 C 0.3073(7) 0.5328(8) 0.9040(7) 0.0450(18) Uani 0.294(4) 1 d G U P B 2
H6_102 H 0.330311 0.583906 0.910591 0.054 Uiso 0.294(4) 1 calc R U P B 2


_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
As1_1 C2_5 2.080(2) . ?
As1_1 B1_1 2.099(3) . ?
As1_1 C1_5 2.110(2) . ?
B1_1 C1_2 1.595(3) . ?
N1_2 C1_2 1.341(3) . ?
N1_2 C1_31 1.355(5) . ?
N1_2 C1_32 1.469(4) . ?
N1_2 C2_2 1.476(3) . ?
C1_2 N2_2 1.339(3) . ?
N2_2 C1_4 1.436(3) . ?
N2_2 C3_2 1.474(3) . ?
C2_2 C3_2 1.517(3) . ?
C1_31 C2_31 1.3900 . ?
C1_31 C6_31 1.3900 . ?
C2_31 C3_31 1.3900 . ?
C2_31 C7_31 1.513(10) . ?
C3_31 C4_31 1.3900 . ?
C4_31 C5_31 1.3900 . ?
C4_31 C8_31 1.531(7) . ?
C5_31 C6_31 1.3900 . ?
C6_31 C9_31 1.529(8) . ?
C1_32 C2_32 1.3900 . ?
C1_32 C6_32 1.3900 . ?
C2_32 C3_32 1.3900 . ?
C2_32 C7_32 1.525(7) . ?
C3_32 C4_32 1.3900 . ?
C4_32 C5_32 1.3900 . ?
C4_32 C8_32 1.522(6) . ?
C5_32 C6_32 1.3900 . ?
C6_32 C9_32 1.525(7) . ?
C1_4 C2_4 1.392(3) . ?
C1_4 C6_4 1.398(3) . ?
C2_4 C3_4 1.392(4) . ?
C2_4 C7_4 1.512(3) . ?
C3_4 C4_4 1.389(4) . ?
C4_4 C5_4 1.385(4) . ?
C4_4 C8_4 1.510(3) . ?
C5_4 C6_4 1.391(3) . ?
C6_4 C9_4 1.503(3) . ?
C1_5 C1_72 1.484(8) . ?
C1_5 C2_5 1.495(3) . ?
C1_5 C1_71 1.532(4) . ?
C1_5 B1_5 1.541(4) . ?
B1_5 C4_5 1.560(4) . ?
B1_5 C1_6 1.569(4) . ?
C2_5 C1_81 1.481(4) . ?
C2_5 C3_5 1.502(4) . ?
C2_5 C1_82 1.627(10) . ?
C3_5 C4_5 1.381(4) . ?
C3_5 C1_92 1.445(7) . ?
C3_5 C1_91 1.538(4) . ?
C4_5 C1_102 1.332(7) . ?
C4_5 C1_101 1.564(4) . ?
C1_6 C6_6 1.392(4) . ?
C1_6 C2_6 1.401(4) . ?
C2_6 C3_6 1.387(4) . ?
C3_6 C4_6 1.369(5) . ?
C4_6 C5_6 1.384(4) . ?
C5_6 C6_6 1.389(4) . ?
C1_71 C2_71 1.3900 . ?
C1_71 C6_71 1.3900 . ?
C2_71 C3_71 1.3900 . ?
C3_71 C4_71 1.3900 . ?
C4_71 C5_71 1.3900 . ?
C5_71 C6_71 1.3900 . ?
C1_72 C2_72 1.3900 . ?
C1_72 C6_72 1.3900 . ?
C2_72 C3_72 1.3900 . ?
C3_72 C4_72 1.3900 . ?
C4_72 C5_72 1.3900 . ?
C5_72 C6_72 1.3900 . ?
C1_81 C2_81 1.3900 . ?
C1_81 C6_81 1.3900 . ?
C2_81 C3_81 1.3900 . ?
C3_81 C4_81 1.3900 . ?
C4_81 C5_81 1.3900 . ?
C5_81 C6_81 1.3900 . ?
C1_82 C2_82 1.3900 . ?
C1_82 C6_82 1.3900 . ?
C2_82 C3_82 1.3900 . ?
C3_82 C4_82 1.3900 . ?
C4_82 C5_82 1.3900 . ?
C5_82 C6_82 1.3900 . ?
C1_91 C2_91 1.3900 . ?
C1_91 C6_91 1.3900 . ?
C2_91 C3_91 1.3900 . ?
C3_91 C4_91 1.3900 . ?
C4_91 C5_91 1.3900 . ?
C5_91 C6_91 1.3900 . ?
C1_92 C2_92 1.3900 . ?
C1_92 C6_92 1.3900 . ?
C2_92 C3_92 1.3900 . ?
C3_92 C4_92 1.3900 . ?
C4_92 C5_92 1.3900 . ?
C5_92 C6_92 1.3900 . ?
C1_101 C2_101 1.3900 . ?
C1_101 C6_101 1.3900 . ?
C2_101 C3_101 1.3900 . ?
C3_101 C4_101 1.3900 . ?
C4_101 C5_101 1.3900 . ?
C5_101 C6_101 1.3900 . ?
C1_102 C2_102 1.3900 . ?
C1_102 C6_102 1.3900 . ?
C2_102 C3_102 1.3900 . ?
C3_102 C4_102 1.3900 . ?
C4_102 C5_102 1.3900 . ?
C5_102 C6_102 1.3900 . ?

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
C2_5 As1_1 B1_1 112.40(10) . . ?
C2_5 As1_1 C1_5 41.81(10) . . ?
B1_1 As1_1 C1_5 103.92(10) . . ?
C1_2 B1_1 As1_1 102.77(15) . . ?
C1_2 N1_2 C1_31 126.8(6) . . ?
C1_2 N1_2 C1_32 126.7(4) . . ?
C1_2 N1_2 C2_2 112.89(19) . . ?
C1_31 N1_2 C2_2 120.2(6) . . ?
C1_32 N1_2 C2_2 120.4(4) . . ?
N2_2 C1_2 N1_2 108.4(2) . . ?
N2_2 C1_2 B1_1 126.7(2) . . ?
N1_2 C1_2 B1_1 125.0(2) . . ?
C1_2 N2_2 C1_4 126.11(19) . . ?
C1_2 N2_2 C3_2 112.93(19) . . ?
C1_4 N2_2 C3_2 120.32(19) . . ?
N1_2 C2_2 C3_2 102.82(19) . . ?
N2_2 C3_2 C2_2 102.87(19) . . ?
N1_2 C1_31 C2_31 124.6(5) . . ?
N1_2 C1_31 C6_31 115.3(5) . . ?
C2_31 C1_31 C6_31 120.0 . . ?
C1_31 C2_31 C3_31 120.0 . . ?
C1_31 C2_31 C7_31 120.7(6) . . ?
C3_31 C2_31 C7_31 119.3(6) . . ?
C4_31 C3_31 C2_31 120.0 . . ?
C3_31 C4_31 C5_31 120.0 . . ?
C3_31 C4_31 C8_31 118.7(4) . . ?
C5_31 C4_31 C8_31 121.0(4) . . ?
C4_31 C5_31 C6_31 120.0 . . ?
C5_31 C6_31 C1_31 120.0 . . ?
C5_31 C6_31 C9_31 119.2(4) . . ?
C1_31 C6_31 C9_31 120.8(4) . . ?
C2_32 C1_32 C6_32 120.0 . . ?
C2_32 C1_32 N1_2 116.8(4) . . ?
C6_32 C1_32 N1_2 123.0(4) . . ?
C3_32 C2_32 C1_32 120.0 . . ?
C3_32 C2_32 C7_32 118.2(5) . . ?
C1_32 C2_32 C7_32 121.7(5) . . ?
C2_32 C3_32 C4_32 120.0 . . ?
C3_32 C4_32 C5_32 120.0 . . ?
C3_32 C4_32 C8_32 121.2(3) . . ?
C5_32 C4_32 C8_32 118.7(3) . . ?
C6_32 C5_32 C4_32 120.0 . . ?
C5_32 C6_32 C1_32 120.0 . . ?
C5_32 C6_32 C9_32 120.7(3) . . ?
C1_32 C6_32 C9_32 119.3(3) . . ?
C2_4 C1_4 C6_4 122.1(2) . . ?
C2_4 C1_4 N2_2 118.9(2) . . ?
C6_4 C1_4 N2_2 118.8(2) . . ?
C1_4 C2_4 C3_4 117.9(2) . . ?
C1_4 C2_4 C7_4 121.0(2) . . ?
C3_4 C2_4 C7_4 121.1(2) . . ?
C4_4 C3_4 C2_4 121.7(2) . . ?
C5_4 C4_4 C3_4 118.6(2) . . ?
C5_4 C4_4 C8_4 120.1(3) . . ?
C3_4 C4_4 C8_4 121.2(3) . . ?
C4_4 C5_4 C6_4 121.9(2) . . ?
C5_4 C6_4 C1_4 117.7(2) . . ?
C5_4 C6_4 C9_4 120.8(2) . . ?
C1_4 C6_4 C9_4 121.5(2) . . ?
C1_72 C1_5 C2_5 126.8(5) . . ?
C2_5 C1_5 C1_71 125.4(3) . . ?
C1_72 C1_5 B1_5 127.3(5) . . ?
C2_5 C1_5 B1_5 104.5(2) . . ?
C1_71 C1_5 B1_5 128.5(3) . . ?
C1_72 C1_5 As1_1 120.3(5) . . ?
C2_5 C1_5 As1_1 68.00(13) . . ?
C1_71 C1_5 As1_1 120.5(2) . . ?
B1_5 C1_5 As1_1 86.85(15) . . ?
C1_5 B1_5 C4_5 106.6(2) . . ?
C1_5 B1_5 C1_6 126.7(2) . . ?
C4_5 B1_5 C1_6 126.4(2) . . ?
C1_81 C2_5 C1_5 128.6(3) . . ?
C1_81 C2_5 C3_5 115.0(2) . . ?
C1_5 C2_5 C3_5 107.7(2) . . ?
C1_5 C2_5 C1_82 118.8(4) . . ?
C3_5 C2_5 C1_82 125.4(4) . . ?
C1_81 C2_5 As1_1 124.9(2) . . ?
C1_5 C2_5 As1_1 70.19(13) . . ?
C3_5 C2_5 As1_1 100.75(17) . . ?
C1_82 C2_5 As1_1 120.2(4) . . ?
C4_5 C3_5 C1_92 138.5(5) . . ?
C4_5 C3_5 C2_5 111.8(2) . . ?
C1_92 C3_5 C2_5 109.7(5) . . ?
C4_5 C3_5 C1_91 127.1(3) . . ?
C2_5 C3_5 C1_91 120.5(2) . . ?
C1_102 C4_5 C3_5 122.5(5) . . ?
C1_102 C4_5 B1_5 130.2(5) . . ?
C3_5 C4_5 B1_5 107.1(2) . . ?
C3_5 C4_5 C1_101 127.0(3) . . ?
B1_5 C4_5 C1_101 124.8(3) . . ?
C6_6 C1_6 C2_6 117.0(2) . . ?
C6_6 C1_6 B1_5 124.1(2) . . ?
C2_6 C1_6 B1_5 118.9(2) . . ?
C3_6 C2_6 C1_6 121.2(3) . . ?
C4_6 C3_6 C2_6 120.6(3) . . ?
C3_6 C4_6 C5_6 119.7(3) . . ?
C4_6 C5_6 C6_6 119.8(3) . . ?
C5_6 C6_6 C1_6 121.8(3) . . ?
C2_71 C1_71 C6_71 120.0 . . ?
C2_71 C1_71 C1_5 119.1(3) . . ?
C6_71 C1_71 C1_5 120.9(3) . . ?
C3_71 C2_71 C1_71 120.0 . . ?
C4_71 C3_71 C2_71 120.0 . . ?
C3_71 C4_71 C5_71 120.0 . . ?
C6_71 C5_71 C4_71 120.0 . . ?
C5_71 C6_71 C1_71 120.0 . . ?
C2_72 C1_72 C6_72 120.0 . . ?
C2_72 C1_72 C1_5 112.2(7) . . ?
C6_72 C1_72 C1_5 127.8(7) . . ?
C3_72 C2_72 C1_72 120.0 . . ?
C2_72 C3_72 C4_72 120.0 . . ?
C5_72 C4_72 C3_72 120.0 . . ?
C4_72 C5_72 C6_72 120.0 . . ?
C5_72 C6_72 C1_72 120.0 . . ?
C2_81 C1_81 C6_81 120.0 . . ?
C2_81 C1_81 C2_5 117.1(3) . . ?
C6_81 C1_81 C2_5 122.8(3) . . ?
C3_81 C2_81 C1_81 120.0 . . ?
C2_81 C3_81 C4_81 120.0 . . ?
C5_81 C4_81 C3_81 120.0 . . ?
C4_81 C5_81 C6_81 120.0 . . ?
C5_81 C6_81 C1_81 120.0 . . ?
C2_82 C1_82 C6_82 120.0 . . ?
C2_82 C1_82 C2_5 119.0(7) . . ?
C6_82 C1_82 C2_5 118.8(7) . . ?
C1_82 C2_82 C3_82 120.0 . . ?
C4_82 C3_82 C2_82 120.0 . . ?
C5_82 C4_82 C3_82 120.0 . . ?
C6_82 C5_82 C4_82 120.0 . . ?
C5_82 C6_82 C1_82 120.0 . . ?
C2_91 C1_91 C6_91 120.0 . . ?
C2_91 C1_91 C3_5 119.2(2) . . ?
C6_91 C1_91 C3_5 120.1(2) . . ?
C1_91 C2_91 C3_91 120.0 . . ?
C4_91 C3_91 C2_91 120.0 . . ?
C3_91 C4_91 C5_91 120.0 . . ?
C4_91 C5_91 C6_91 120.0 . . ?
C5_91 C6_91 C1_91 120.0 . . ?
C2_92 C1_92 C6_92 120.0 . . ?
C2_92 C1_92 C3_5 118.6(6) . . ?
C6_92 C1_92 C3_5 121.3(6) . . ?
C3_92 C2_92 C1_92 120.0 . . ?
C4_92 C3_92 C2_92 120.0 . . ?
C3_92 C4_92 C5_92 120.0 . . ?
C4_92 C5_92 C6_92 120.0 . . ?
C5_92 C6_92 C1_92 120.0 . . ?
C2_101 C1_101 C6_101 120.0 . . ?
C2_101 C1_101 C4_5 118.0(3) . . ?
C6_101 C1_101 C4_5 122.0(3) . . ?
C1_101 C2_101 C3_101 120.0 . . ?
C4_101 C3_101 C2_101 120.0 . . ?
C3_101 C4_101 C5_101 120.0 . . ?
C6_101 C5_101 C4_101 120.0 . . ?
C5_101 C6_101 C1_101 120.0 . . ?
C4_5 C1_102 C2_102 120.2(7) . . ?
C4_5 C1_102 C6_102 119.8(7) . . ?
C2_102 C1_102 C6_102 120.0 . . ?
C1_102 C2_102 C3_102 120.0 . . ?
C2_102 C3_102 C4_102 120.0 . . ?
C5_102 C4_102 C3_102 120.0 . . ?
C4_102 C5_102 C6_102 120.0 . . ?
C5_102 C6_102 C1_102 120.0 . . ?

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
C1_31 N1_2 C1_2 N2_2 178.0(5) . . . . ?
C1_32 N1_2 C1_2 N2_2 178.8(4) . . . . ?
C2_2 N1_2 C1_2 N2_2 2.0(3) . . . . ?
C1_31 N1_2 C1_2 B1_1 -2.8(6) . . . . ?
C1_32 N1_2 C1_2 B1_1 -2.1(5) . . . . ?
C2_2 N1_2 C1_2 B1_1 -178.9(2) . . . . ?
As1_1 B1_1 C1_2 N2_2 83.7(2) . . . . ?
As1_1 B1_1 C1_2 N1_2 -95.3(2) . . . . ?
N1_2 C1_2 N2_2 C1_4 -174.4(2) . . . . ?
B1_1 C1_2 N2_2 C1_4 6.5(3) . . . . ?
N1_2 C1_2 N2_2 C3_2 -3.7(3) . . . . ?
B1_1 C1_2 N2_2 C3_2 177.2(2) . . . . ?
C1_2 N1_2 C2_2 C3_2 0.4(3) . . . . ?
C1_31 N1_2 C2_2 C3_2 -176.0(5) . . . . ?
C1_32 N1_2 C2_2 C3_2 -176.7(4) . . . . ?
C1_2 N2_2 C3_2 C2_2 3.8(3) . . . . ?
C1_4 N2_2 C3_2 C2_2 175.1(2) . . . . ?
N1_2 C2_2 C3_2 N2_2 -2.3(3) . . . . ?
C1_2 N1_2 C1_31 C2_31 97.9(6) . . . . ?
C2_2 N1_2 C1_31 C2_31 -86.3(6) . . . . ?
C1_2 N1_2 C1_31 C6_31 -86.1(7) . . . . ?
C2_2 N1_2 C1_31 C6_31 89.7(7) . . . . ?
N1_2 C1_31 C2_31 C3_31 175.9(11) . . . . ?
C6_31 C1_31 C2_31 C3_31 0.0 . . . . ?
N1_2 C1_31 C2_31 C7_31 -5.2(12) . . . . ?
C6_31 C1_31 C2_31 C7_31 179.0(14) . . . . ?
C1_31 C2_31 C3_31 C4_31 0.0 . . . . ?
C7_31 C2_31 C3_31 C4_31 -179.0(14) . . . . ?
C2_31 C3_31 C4_31 C5_31 0.0 . . . . ?
C2_31 C3_31 C4_31 C8_31 -173.5(8) . . . . ?
C3_31 C4_31 C5_31 C6_31 0.0 . . . . ?
C8_31 C4_31 C5_31 C6_31 173.4(8) . . . . ?
C4_31 C5_31 C6_31 C1_31 0.0 . . . . ?
C4_31 C5_31 C6_31 C9_31 -178.9(8) . . . . ?
N1_2 C1_31 C6_31 C5_31 -176.2(10) . . . . ?
C2_31 C1_31 C6_31 C5_31 0.0 . . . . ?
N1_2 C1_31 C6_31 C9_31 2.7(9) . . . . ?
C2_31 C1_31 C6_31 C9_31 178.9(8) . . . . ?
C1_2 N1_2 C1_32 C2_32 98.4(4) . . . . ?
C2_2 N1_2 C1_32 C2_32 -85.0(4) . . . . ?
C1_2 N1_2 C1_32 C6_32 -86.7(6) . . . . ?
C2_2 N1_2 C1_32 C6_32 89.8(6) . . . . ?
C6_32 C1_32 C2_32 C3_32 0.0 . . . . ?
N1_2 C1_32 C2_32 C3_32 175.0(7) . . . . ?
C6_32 C1_32 C2_32 C7_32 176.3(10) . . . . ?
N1_2 C1_32 C2_32 C7_32 -8.7(9) . . . . ?
C1_32 C2_32 C3_32 C4_32 0.0 . . . . ?
C7_32 C2_32 C3_32 C4_32 -176.4(10) . . . . ?
C2_32 C3_32 C4_32 C5_32 0.0 . . . . ?
C2_32 C3_32 C4_32 C8_32 -177.7(6) . . . . ?
C3_32 C4_32 C5_32 C6_32 0.0 . . . . ?
C8_32 C4_32 C5_32 C6_32 177.8(5) . . . . ?
C4_32 C5_32 C6_32 C1_32 0.0 . . . . ?
C4_32 C5_32 C6_32 C9_32 -179.4(6) . . . . ?
C2_32 C1_32 C6_32 C5_32 0.0 . . . . ?
N1_2 C1_32 C6_32 C5_32 -174.7(8) . . . . ?
C2_32 C1_32 C6_32 C9_32 179.5(6) . . . . ?
N1_2 C1_32 C6_32 C9_32 4.8(7) . . . . ?
C1_2 N2_2 C1_4 C2_4 -108.3(3) . . . . ?
C3_2 N2_2 C1_4 C2_4 81.6(3) . . . . ?
C1_2 N2_2 C1_4 C6_4 76.0(3) . . . . ?
C3_2 N2_2 C1_4 C6_4 -94.2(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 -0.4(4) . . . . ?
N2_2 C1_4 C2_4 C3_4 -175.9(2) . . . . ?
C6_4 C1_4 C2_4 C7_4 179.0(2) . . . . ?
N2_2 C1_4 C2_4 C7_4 3.5(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.2(4) . . . . ?
C7_4 C2_4 C3_4 C4_4 -179.3(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.9(4) . . . . ?
C2_4 C3_4 C4_4 C8_4 177.6(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 1.9(4) . . . . ?
C8_4 C4_4 C5_4 C6_4 -176.6(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 -2.1(4) . . . . ?
C4_4 C5_4 C6_4 C9_4 176.5(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 1.3(4) . . . . ?
N2_2 C1_4 C6_4 C5_4 176.9(2) . . . . ?
C2_4 C1_4 C6_4 C9_4 -177.3(2) . . . . ?
N2_2 C1_4 C6_4 C9_4 -1.7(4) . . . . ?
C1_72 C1_5 B1_5 C4_5 153.6(6) . . . . ?
C2_5 C1_5 B1_5 C4_5 -13.7(3) . . . . ?
C1_71 C1_5 B1_5 C4_5 152.7(3) . . . . ?
As1_1 C1_5 B1_5 C4_5 -79.98(18) . . . . ?
C1_72 C1_5 B1_5 C1_6 -20.6(7) . . . . ?
C2_5 C1_5 B1_5 C1_6 172.1(2) . . . . ?
C1_71 C1_5 B1_5 C1_6 -21.5(4) . . . . ?
As1_1 C1_5 B1_5 C1_6 105.8(2) . . . . ?
C1_71 C1_5 C2_5 C1_81 -6.7(5) . . . . ?
B1_5 C1_5 C2_5 C1_81 160.2(3) . . . . ?
As1_1 C1_5 C2_5 C1_81 -119.3(3) . . . . ?
C1_72 C1_5 C2_5 C3_5 -152.5(6) . . . . ?
C1_71 C1_5 C2_5 C3_5 -152.0(3) . . . . ?
B1_5 C1_5 C2_5 C3_5 14.9(3) . . . . ?
As1_1 C1_5 C2_5 C3_5 95.35(19) . . . . ?
C1_72 C1_5 C2_5 C1_82 -2.2(8) . . . . ?
B1_5 C1_5 C2_5 C1_82 165.2(5) . . . . ?
As1_1 C1_5 C2_5 C1_82 -114.4(5) . . . . ?
C1_72 C1_5 C2_5 As1_1 112.2(6) . . . . ?
C1_71 C1_5 C2_5 As1_1 112.6(3) . . . . ?
B1_5 C1_5 C2_5 As1_1 -80.46(16) . . . . ?
C1_81 C2_5 C3_5 C4_5 -161.7(3) . . . . ?
C1_5 C2_5 C3_5 C4_5 -11.1(3) . . . . ?
C1_82 C2_5 C3_5 C4_5 -158.9(5) . . . . ?
As1_1 C2_5 C3_5 C4_5 61.3(2) . . . . ?
C1_5 C2_5 C3_5 C1_92 169.3(4) . . . . ?
C1_82 C2_5 C3_5 C1_92 21.6(7) . . . . ?
As1_1 C2_5 C3_5 C1_92 -118.2(4) . . . . ?
C1_81 C2_5 C3_5 C1_91 26.6(4) . . . . ?
C1_5 C2_5 C3_5 C1_91 177.2(2) . . . . ?
As1_1 C2_5 C3_5 C1_91 -110.3(2) . . . . ?
C1_92 C3_5 C4_5 C1_102 6.6(10) . . . . ?
C2_5 C3_5 C4_5 C1_102 -172.8(6) . . . . ?
C1_92 C3_5 C4_5 B1_5 -178.6(6) . . . . ?
C2_5 C3_5 C4_5 B1_5 2.0(3) . . . . ?
C1_91 C3_5 C4_5 B1_5 173.1(3) . . . . ?
C2_5 C3_5 C4_5 C1_101 -166.2(3) . . . . ?
C1_91 C3_5 C4_5 C1_101 4.8(5) . . . . ?
C1_5 B1_5 C4_5 C1_102 -178.3(7) . . . . ?
C1_6 B1_5 C4_5 C1_102 -4.0(8) . . . . ?
C1_5 B1_5 C4_5 C3_5 7.4(3) . . . . ?
C1_6 B1_5 C4_5 C3_5 -178.3(2) . . . . ?
C1_5 B1_5 C4_5 C1_101 176.0(3) . . . . ?
C1_6 B1_5 C4_5 C1_101 -9.7(4) . . . . ?
C1_5 B1_5 C1_6 C6_6 -45.4(4) . . . . ?
C4_5 B1_5 C1_6 C6_6 141.5(3) . . . . ?
C1_5 B1_5 C1_6 C2_6 131.0(3) . . . . ?
C4_5 B1_5 C1_6 C2_6 -42.2(4) . . . . ?
C6_6 C1_6 C2_6 C3_6 0.0(4) . . . . ?
B1_5 C1_6 C2_6 C3_6 -176.6(3) . . . . ?
C1_6 C2_6 C3_6 C4_6 -1.8(5) . . . . ?
C2_6 C3_6 C4_6 C5_6 2.2(5) . . . . ?
C3_6 C4_6 C5_6 C6_6 -0.7(5) . . . . ?
C4_6 C5_6 C6_6 C1_6 -1.1(4) . . . . ?
C2_6 C1_6 C6_6 C5_6 1.4(4) . . . . ?
B1_5 C1_6 C6_6 C5_6 177.9(3) . . . . ?
C2_5 C1_5 C1_71 C2_71 157.4(2) . . . . ?
B1_5 C1_5 C1_71 C2_71 -6.3(4) . . . . ?
As1_1 C1_5 C1_71 C2_71 -119.1(2) . . . . ?
C2_5 C1_5 C1_71 C6_71 -24.2(4) . . . . ?
B1_5 C1_5 C1_71 C6_71 172.0(2) . . . . ?
As1_1 C1_5 C1_71 C6_71 59.2(3) . . . . ?
C6_71 C1_71 C2_71 C3_71 0.0 . . . . ?
C1_5 C1_71 C2_71 C3_71 178.3(4) . . . . ?
C1_71 C2_71 C3_71 C4_71 0.0 . . . . ?
C2_71 C3_71 C4_71 C5_71 0.0 . . . . ?
C3_71 C4_71 C5_71 C6_71 0.0 . . . . ?
C4_71 C5_71 C6_71 C1_71 0.0 . . . . ?
C2_71 C1_71 C6_71 C5_71 0.0 . . . . ?
C1_5 C1_71 C6_71 C5_71 -178.3(4) . . . . ?
C2_5 C1_5 C1_72 C2_72 142.4(5) . . . . ?
B1_5 C1_5 C1_72 C2_72 -22.2(8) . . . . ?
As1_1 C1_5 C1_72 C2_72 -133.6(5) . . . . ?
C2_5 C1_5 C1_72 C6_72 -37.7(10) . . . . ?
B1_5 C1_5 C1_72 C6_72 157.7(5) . . . . ?
As1_1 C1_5 C1_72 C6_72 46.2(9) . . . . ?
C6_72 C1_72 C2_72 C3_72 0.0 . . . . ?
C1_5 C1_72 C2_72 C3_72 179.9(9) . . . . ?
C1_72 C2_72 C3_72 C4_72 0.0 . . . . ?
C2_72 C3_72 C4_72 C5_72 0.0 . . . . ?
C3_72 C4_72 C5_72 C6_72 0.0 . . . . ?
C4_72 C5_72 C6_72 C1_72 0.0 . . . . ?
C2_72 C1_72 C6_72 C5_72 0.0 . . . . ?
C1_5 C1_72 C6_72 C5_72 -179.8(10) . . . . ?
C1_5 C2_5 C1_81 C2_81 -68.1(4) . . . . ?
C3_5 C2_5 C1_81 C2_81 75.2(3) . . . . ?
As1_1 C2_5 C1_81 C2_81 -159.7(2) . . . . ?
C1_5 C2_5 C1_81 C6_81 116.0(3) . . . . ?
C3_5 C2_5 C1_81 C6_81 -100.7(3) . . . . ?
As1_1 C2_5 C1_81 C6_81 24.4(3) . . . . ?
C6_81 C1_81 C2_81 C3_81 0.0 . . . . ?
C2_5 C1_81 C2_81 C3_81 -176.0(3) . . . . ?
C1_81 C2_81 C3_81 C4_81 0.0 . . . . ?
C2_81 C3_81 C4_81 C5_81 0.0 . . . . ?
C3_81 C4_81 C5_81 C6_81 0.0 . . . . ?
C4_81 C5_81 C6_81 C1_81 0.0 . . . . ?
C2_81 C1_81 C6_81 C5_81 0.0 . . . . ?
C2_5 C1_81 C6_81 C5_81 175.8(3) . . . . ?
C1_5 C2_5 C1_82 C2_82 -61.6(7) . . . . ?
C3_5 C2_5 C1_82 C2_82 83.0(7) . . . . ?
As1_1 C2_5 C1_82 C2_82 -144.3(4) . . . . ?
C1_5 C2_5 C1_82 C6_82 135.1(4) . . . . ?
C3_5 C2_5 C1_82 C6_82 -80.4(6) . . . . ?
As1_1 C2_5 C1_82 C6_82 52.4(5) . . . . ?
C6_82 C1_82 C2_82 C3_82 0.0 . . . . ?
C2_5 C1_82 C2_82 C3_82 -163.2(7) . . . . ?
C1_82 C2_82 C3_82 C4_82 0.0 . . . . ?
C2_82 C3_82 C4_82 C5_82 0.0 . . . . ?
C3_82 C4_82 C5_82 C6_82 0.0 . . . . ?
C4_82 C5_82 C6_82 C1_82 0.0 . . . . ?
C2_82 C1_82 C6_82 C5_82 0.0 . . . . ?
C2_5 C1_82 C6_82 C5_82 163.2(7) . . . . ?
C4_5 C3_5 C1_91 C2_91 -118.8(3) . . . . ?
C2_5 C3_5 C1_91 C2_91 51.5(3) . . . . ?
C4_5 C3_5 C1_91 C6_91 70.9(4) . . . . ?
C2_5 C3_5 C1_91 C6_91 -118.8(3) . . . . ?
C6_91 C1_91 C2_91 C3_91 0.0 . . . . ?
C3_5 C1_91 C2_91 C3_91 -170.3(3) . . . . ?
C1_91 C2_91 C3_91 C4_91 0.0 . . . . ?
C2_91 C3_91 C4_91 C5_91 0.0 . . . . ?
C3_91 C4_91 C5_91 C6_91 0.0 . . . . ?
C4_91 C5_91 C6_91 C1_91 0.0 . . . . ?
C2_91 C1_91 C6_91 C5_91 0.0 . . . . ?
C3_5 C1_91 C6_91 C5_91 170.2(3) . . . . ?
C4_5 C3_5 C1_92 C2_92 -91.4(7) . . . . ?
C2_5 C3_5 C1_92 C2_92 87.9(5) . . . . ?
C4_5 C3_5 C1_92 C6_92 90.3(8) . . . . ?
C2_5 C3_5 C1_92 C6_92 -90.4(6) . . . . ?
C6_92 C1_92 C2_92 C3_92 0.0 . . . . ?
C3_5 C1_92 C2_92 C3_92 -178.3(8) . . . . ?
C1_92 C2_92 C3_92 C4_92 0.0 . . . . ?
C2_92 C3_92 C4_92 C5_92 0.0 . . . . ?
C3_92 C4_92 C5_92 C6_92 0.0 . . . . ?
C4_92 C5_92 C6_92 C1_92 0.0 . . . . ?
C2_92 C1_92 C6_92 C5_92 0.0 . . . . ?
C3_5 C1_92 C6_92 C5_92 178.3(8) . . . . ?
C3_5 C4_5 C1_101 C2_101 120.4(3) . . . . ?
B1_5 C4_5 C1_101 C2_101 -45.8(3) . . . . ?
C3_5 C4_5 C1_101 C6_101 -60.7(4) . . . . ?
B1_5 C4_5 C1_101 C6_101 133.1(3) . . . . ?
C6_101 C1_101 C2_101 C3_101 0.0 . . . . ?
C4_5 C1_101 C2_101 C3_101 178.9(3) . . . . ?
C1_101 C2_101 C3_101 C4_101 0.0 . . . . ?
C2_101 C3_101 C4_101 C5_101 0.0 . . . . ?
C3_101 C4_101 C5_101 C6_101 0.0 . . . . ?
C4_101 C5_101 C6_101 C1_101 0.0 . . . . ?
C2_101 C1_101 C6_101 C5_101 0.0 . . . . ?
C4_5 C1_101 C6_101 C5_101 -178.9(4) . . . . ?
C3_5 C4_5 C1_102 C2_102 132.5(5) . . . . ?
B1_5 C4_5 C1_102 C2_102 -41.0(9) . . . . ?
C3_5 C4_5 C1_102 C6_102 -48.3(9) . . . . ?
B1_5 C4_5 C1_102 C6_102 138.2(5) . . . . ?
C4_5 C1_102 C2_102 C3_102 179.2(9) . . . . ?
C6_102 C1_102 C2_102 C3_102 0.0 . . . . ?
C1_102 C2_102 C3_102 C4_102 0.0 . . . . ?
C2_102 C3_102 C4_102 C5_102 0.0 . . . . ?
C3_102 C4_102 C5_102 C6_102 0.0 . . . . ?
C4_102 C5_102 C6_102 C1_102 0.0 . . . . ?
C4_5 C1_102 C6_102 C5_102 -179.2(9) . . . . ?
C2_102 C1_102 C6_102 C5_102 0.0 . . . . ?

_refine_diff_density_max         1.528
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.063


_chemical_name_systematic        8
_chemical_name_common            (SIMes)BH2(As-C4BPh5)
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_MaJu043_MaJu_a
_database_code_depnum_ccdc_archive 'CCDC 2428373'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT915_MaJu043_MaJu_a      
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         80 %
RESPONSE: chirality is irelevant for this compound
;

_audit_creation_method           'CIF-fill 1.5o (K.Radacki, 2005-24)'
_audit_creation_date             2025-01-02
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C29 H32 B F3 N5 P S, 2 (C6 H6)'
_chemical_formula_sum            'C41 H44 B F3 N5 P S'
_chemical_formula_weight         737.65
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_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'


_cell_length_a                   19.0260(2)
_cell_length_b                   24.25870(10)
_cell_length_c                   9.71050(10)
_cell_angle_alpha                90
_cell_angle_beta                 121.3370(10)
_cell_angle_gamma                90
_cell_volume                     3828.04(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    52353
_cell_measurement_theta_min      3.2790
_cell_measurement_theta_max      74.7010

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 -1 0.1065
-1 -1 0 0.1434
1 -2 1 0.1143
1 -1 1 0.0791
-1 1 -1 0.0732
1 0 1 0.0566
-1 -2 0 0.1823
-1 0 -1 0.0468
0 -1 1 0.0859
-1 -2 -1 0.1073
1 2 1 0.0972
0 0 1 0.0527
0 1 -2 0.0500
0 1 2 0.0596
0 -1 -1 0.0718
-1 -2 2 0.0938
1 2 -2 0.0628
0 2 1 0.1073
-1 0 2 0.0613
-1 1 2 0.0632
-1 -1 2 0.0733
1 0 -2 0.0257
1 1 -2 0.0396
0 1 0 0.1917
-1 1 1 0.1012
2 -1 -2 0.0583
1 0 -1 0.0323
1 1 -1 0.0577
3 -1 -2 0.0572
3 2 -2 0.0556
3 1 -2 0.0415
3 0 -1 0.0481
-2 1 0 0.1082
2 -1 0 0.1015
3 2 -1 0.0755
-1 0 0 0.0691
3 1 -1 0.0436
-3 -1 1 0.1048

_shelx_estimated_absorpt_T_min   0.553
_shelx_estimated_absorpt_T_max   0.872
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    104.00 135.00   0.50    0.05    --   85.25  46.00-162.51   62
  2  ω     17.00  43.00   0.50    0.05    --    6.00  64.00 -24.17   52
  3  ω    100.00 135.00   0.50    0.05    --   85.25  46.00 138.96   70
  4  ω    100.00 131.00   0.50    0.05    --   85.25  58.00 145.20   62
  5  ω     98.00 127.00   0.50    0.05    --   85.25  57.00  94.33   58
  6  ω    104.00 130.00   0.50    0.05    --   85.25  43.00  34.61   52
  7  ω     87.00 136.00   0.50    0.05    --   85.25  24.00  95.45   98
  8  ω    106.00 131.00   0.50    0.05    --   85.25  42.00  12.32   50
  9  ω    103.00 128.00   0.50    0.05    --   85.25  45.00-127.11   50
 10  ω     98.00 130.00   0.50    0.05    --   85.25  37.00 -50.69   64
 11  ω     87.00 113.00   0.50    0.05    --   82.35  15.00-150.00   52
 12  ω     98.00 123.00   0.50    0.05    --   85.25  45.00  -4.31   50
 13  ω     73.00 122.00   0.50    0.05    --   85.25  21.00  18.83   98
 14  ω     59.00  89.00   0.50    0.05    --   85.25  12.00 -40.84   60
 15  ω    106.00 132.00   0.50    0.05    --   85.25  12.00 -40.84   52
 16  ω     88.00 114.00   0.50    0.05    --   82.35  15.00  60.00   52
 17  ω     87.00 113.00   0.50    0.05    --   85.25  20.00 150.39   52
 18  ω    106.00 131.00   0.50    0.05    --   85.25 110.00  78.72   50
 19  ω     96.00 125.00   0.50    0.05    --   85.25 126.00 158.86   58
 20  ω     92.00 118.00   0.50    0.05    --   85.25 138.00 -57.71   52
 21  ω     97.00 122.00   0.50    0.05    --   85.25 125.00 -83.56   50
 22  ω     92.00 118.00   0.50    0.05    --   85.25 134.00-103.99   52
 23  ω     44.00  69.00   0.50    0.05    --   85.25 -72.00  48.35   50
 24  ω     39.00  67.00   0.50    0.05    --   85.25-131.00 146.81   56
 25  ω     65.00  91.00   0.50    0.05    --   85.25-139.00   7.72   52
 26  ω     79.00 105.00   0.50    0.05    --   85.25-138.00 -41.76   52
 27  ω     44.00  70.00   0.50    0.05    --   85.25-130.00-117.53   52
 28  ω     39.00  65.00   0.50    0.05    --   85.25-138.00 -41.76   52
 29  ω     44.00 104.00   0.50    0.05    --   85.25-134.00  19.20  120
 30  ω     38.00  66.00   0.50    0.05    --   85.25-122.00  88.90   56
 31  ω     59.00  85.00   0.50    0.05    --   85.25-126.00  86.43   52
 32  ω     48.00  97.00   0.50    0.05    --   85.25-116.00  52.87   98
 33  ω     74.00  99.00   0.50    0.05    --   85.25-122.00  88.90   50
 34  ω     36.00  98.00   0.50    0.05    --   78.00-115.00 131.59  124
 35  ω     39.00  82.00   0.50    0.05    --   85.25-127.00 153.26   86
 36  ω     76.00 102.00   0.50    0.05    --   85.25-131.00 146.81   52
 37  ω     67.00  92.00   0.50    0.05    --   82.35-112.00  90.00   50
 38  ω     42.00  93.00   0.50    0.05    --   85.25-101.00 172.96  102
 39  ω     47.00  73.00   0.50    0.05    --   82.35-112.00  30.00   52
 40  ω     60.00  92.00   0.50    0.05    --   85.25-100.00 133.65   64
 41  ω     37.00  62.00   0.50    0.05    --   82.35-112.00 -90.00   50
 42  ω     37.00  62.00   0.50    0.05    --   82.35-112.00-150.00   50
 43  ω     46.00  72.00   0.50    0.05    --   85.25-101.00-137.79   52
 44  ω     43.00  93.00   0.50    0.05    --   85.25 -98.00-161.51  100
 45  ω     42.00  92.00   0.50    0.05    --   85.25 -99.00-127.59  100
 46  ω     42.00  89.00   0.50    0.05    --   82.35 -95.00-180.00   94
 47  ω     40.00  65.00   0.50    0.05    --   82.35 -95.00-120.00   50
 48  ω     16.00  66.00   0.50    0.05    --   58.30 -95.00-180.00  100
 49  ω     47.00  92.00   0.50    0.05    --   85.25 -97.00 -70.29   90
 50  ω     65.00  90.00   0.50    0.05    --   82.35 -95.00 -30.00   50
 51  ω     36.00  76.00   0.50    0.05    --   71.06 -95.00 -30.00   80
 52  ω     56.00  92.00   0.50    0.05    --   85.25 -95.00 -54.68   72
 53  ω     65.00  90.00   0.50    0.05    --   82.35 -95.00 -90.00   50
 54  ω     56.00  92.00   0.50    0.05    --   85.25 -94.00  -8.37   72
 55  ω     40.00  65.00   0.50    0.05    --   82.35 -95.00  90.00   50
 56  ω     45.00  70.00   0.50    0.05    --   85.25 -88.00 131.28   50
 57  ω     61.00  93.00   0.50    0.05    --   85.25 -98.00 158.18   64
 58  ω     55.00  91.00   0.50    0.05    --   85.25 -95.00 102.24   72
 59  ω     45.00  70.00   0.50    0.05    --   85.25 -76.00-114.86   50
 60  ω     46.00  83.00   0.50    0.05    --   85.25 -85.00 -95.51   74
 61  ω    -97.00 -62.00   0.50    0.05    --  -78.00 114.00 -98.74   70
 62  ω    -97.00 -42.00   0.50    0.05    --  -78.00 114.00  14.93  110
 63  ω    -91.00 -48.00   0.50    0.05    --  -79.50 108.00-155.88   86
 64  ω   -122.00 -87.00   0.50    0.05    --  -74.00 -54.00 -87.97   70
 65  ω   -125.00-100.00   0.50    0.05    --  -79.50 -51.00-162.46   50
 66  ω   -107.00 -72.00   0.50    0.05    --  -58.00 -49.00 -77.83   70
 67  ω   -120.00 -89.00   0.50    0.05    --  -74.00 -57.00 -15.65   62
 68  ω   -128.00 -97.00   0.50    0.05    --  -79.50 -50.00  50.71   62
 69  ω   -107.00 -72.00   0.50    0.05    --  -58.00 -49.00 129.20   70
 70  ω   -127.00 -91.00   0.50    0.05    --  -79.50 -56.00 119.60   72
 71  ω   -103.00 -68.00   0.50    0.05    --  -54.00 -47.00 -13.35   70
 72  ω   -103.00 -68.00   0.50    0.05    --  -54.00 -48.00-137.15   70
 73  ω   -115.00 -87.00   0.50    0.05    --  -66.00 -44.00-149.85   56
 74  ω   -127.00 -94.00   0.50    0.05    --  -79.50-126.00 -57.61   66
 75  ω   -122.00 -97.00   0.50    0.05    --  -79.50-122.00  30.31   50
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0902535000
_diffrn_orient_matrix_UB_12      -0.0147350000
_diffrn_orient_matrix_UB_13      -0.1234729000
_diffrn_orient_matrix_UB_21      0.0281466000
_diffrn_orient_matrix_UB_22      -0.0344542000
_diffrn_orient_matrix_UB_23      -0.0960623000
_diffrn_orient_matrix_UB_31      0.0071315000
_diffrn_orient_matrix_UB_32      -0.0512570000
_diffrn_orient_matrix_UB_33      0.1001146000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            80146
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.719
_diffrn_reflns_theta_max         75.375
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.921
_reflns_number_total             14270
_reflns_number_gt                13415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_max     0.800
_reflns_Friedel_fraction_full    0.837
_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. Completness statistics refer to single and composite 
 reflections containing twin component 1 only.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 42.72a 64-bit (release 07-10-2022))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_structure_solution    "SHELXT 2018/2 (Sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'


_refine_special_details          
;
 Refined as a 2-component inversion twin. The BASF parameter was refined to 22.6%. 
All Hydrogen atoms except H1_1 and H2_1 were assigned to idealised positions. 
The coordinates of H1_1 and H2_1 were refined freely. 
The asymmetric unit contains two crystallographically independent borane compounds 
and four benzene molecules, one of which was modelled as twofold disordered 
(RESI 101/102 BENZ) in a 58:42 ratio. All solvent benzene rings were idealized 
with AFIX 66 and ADPs within the disordered benzene restrained with SIMU 0.005. 
One CF3 unit was modelled as threefold rotationally disordered in the three 
fluorine atoms (RESI 111/112/113 F3), with three FVAR summed up to 1.0 and 
refined to a 56:20:24 ratio. ADPs within the disordered CF3 group were restrained 
with SIMU 0.005, and 1,2- and 1,3-distances restrained to similarity with SAME.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0625P)²+0.7451P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_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   0.226(15)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         14270
_refine_ls_number_parameters     1014
_refine_ls_number_restraints     353
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.041
_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_
_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
B1_1 B 1.1083(2) 0.57829(15) 0.7299(4) 0.0246(7) Uani 1 1 d . . . . .
H1_1 H 1.068(2) 0.5408(17) 0.707(4) 0.037 Uiso 1 1 d . U . . .
H2_1 H 1.169(2) 0.5670(16) 0.753(4) 0.037 Uiso 1 1 d . U . . .
S1_1 S 1.13026(4) 0.61768(3) 0.92319(8) 0.02702(16) Uani 1 1 d . . . . .
P1_1 P 0.97537(5) 0.55005(3) 0.85279(10) 0.02701(17) Uani 1 1 d . . . . .
N1_1 N 1.02055(17) 0.64282(12) 1.0083(3) 0.0306(6) Uani 1 1 d . . . . .
N2_1 N 0.95401(17) 0.63048(12) 1.0061(3) 0.0310(6) Uani 1 1 d . . . . .
N3_1 N 0.92172(16) 0.58237(12) 0.9276(3) 0.0279(6) Uani 1 1 d . . . . .
C1_1 C 1.04145(18) 0.60484(13) 0.9310(3) 0.0250(6) Uani 1 1 d . . . . .
C2_1 C 0.84508(19) 0.56524(14) 0.9061(4) 0.0281(7) Uani 1 1 d . . . . .
C3_1 C 0.7982(2) 0.60136(15) 0.9380(4) 0.0347(7) Uani 1 1 d . . . . .
H3_1 H 0.816921 0.637854 0.973701 0.042 Uiso 1 1 calc R U . . .
C4_1 C 0.7245(2) 0.58367(16) 0.9174(5) 0.0391(8) Uani 1 1 d . . . . .
H4_1 H 0.692723 0.607967 0.940306 0.047 Uiso 1 1 calc R U . . .
C5_1 C 0.6962(2) 0.53035(15) 0.8631(4) 0.0344(8) Uani 1 1 d . . . . .
C6_1 C 0.7417(2) 0.49535(15) 0.8275(4) 0.0356(7) Uani 1 1 d . . . . .
H6_1 H 0.721921 0.459371 0.787446 0.043 Uiso 1 1 calc R U . . .
C7_1 C 0.8167(2) 0.51295(15) 0.8505(4) 0.0333(7) Uani 1 1 d . . . . .
H7_1 H 0.848457 0.488652 0.827573 0.040 Uiso 1 1 calc R U . . .
C8_1 C 0.6167(2) 0.51174(18) 0.8430(5) 0.0430(8) Uani 1 1 d . U . . .
F1_111 F 0.5753(3) 0.4755(3) 0.7143(7) 0.0508(12) Uani 0.558(4) 1 d D U P A 1
F2_111 F 0.5637(3) 0.5521(2) 0.8121(11) 0.0573(15) Uani 0.558(4) 1 d D U P A 1
F3_111 F 0.6297(3) 0.4815(3) 0.9703(7) 0.0506(13) Uani 0.558(4) 1 d D U P A 1
F1_112 F 0.5583(8) 0.5096(10) 0.6992(16) 0.060(3) Uani 0.204(3) 1 d D U P A 2
F2_112 F 0.5925(8) 0.5479(5) 0.928(2) 0.045(2) Uani 0.204(3) 1 d D U P A 2
F3_112 F 0.6188(9) 0.4636(7) 0.905(3) 0.057(3) Uani 0.204(3) 1 d D U P A 2
F1_113 F 0.5533(8) 0.5413(7) 0.7342(19) 0.055(3) Uani 0.238(4) 1 d D U P A 3
F2_113 F 0.6182(7) 0.5160(7) 0.9857(13) 0.053(2) Uani 0.238(4) 1 d D U P A 3
F3_113 F 0.5956(8) 0.4614(5) 0.793(2) 0.050(2) Uani 0.238(4) 1 d D U P A 3
N1_2 N 1.10487(15) 0.65392(11) 0.5350(3) 0.0240(5) Uani 1 1 d . . . . .
N2_2 N 0.98341(15) 0.63006(10) 0.4839(3) 0.0236(5) Uani 1 1 d . . . . .
C1_2 C 1.06378(18) 0.62069(12) 0.5782(3) 0.0229(6) Uani 1 1 d . . . . .
C2_2 C 1.04998(19) 0.68857(14) 0.3936(4) 0.0281(6) Uani 1 1 d . . . . .
H2A_2 H 1.053865 0.678523 0.298983 0.034 Uiso 1 1 calc R U . . .
H2B_2 H 1.062887 0.728209 0.417704 0.034 Uiso 1 1 calc R U . . .
C3_2 C 0.96521(19) 0.67478(14) 0.3658(4) 0.0293(6) Uani 1 1 d . . . . .
H3A_2 H 0.940601 0.707094 0.387461 0.035 Uiso 1 1 calc R U . . .
H3B_2 H 0.927389 0.661918 0.254120 0.035 Uiso 1 1 calc R U . . .
C1_3 C 1.19098(18) 0.65237(13) 0.5898(3) 0.0228(6) Uani 1 1 d . . . . .
C2_3 C 1.21826(18) 0.61375(13) 0.5201(4) 0.0266(6) Uani 1 1 d . . . . .
C3_3 C 1.29922(19) 0.61637(14) 0.5599(4) 0.0307(6) Uani 1 1 d . . . . .
H3_3 H 1.319240 0.589452 0.517641 0.037 Uiso 1 1 calc R U . . .
C4_3 C 1.35224(19) 0.65741(15) 0.6604(4) 0.0318(7) Uani 1 1 d . . . . .
C5_3 C 1.32352(19) 0.69470(14) 0.7286(4) 0.0306(7) Uani 1 1 d . . . . .
H5_3 H 1.359778 0.722193 0.799807 0.037 Uiso 1 1 calc R U . . .
C6_3 C 1.24255(19) 0.69281(14) 0.6951(4) 0.0266(6) Uani 1 1 d . . . . .
C7_3 C 1.1609(2) 0.57149(14) 0.4022(4) 0.0334(7) Uani 1 1 d . . . . .
H7A_3 H 1.116290 0.590107 0.307180 0.050 Uiso 1 1 calc R U . . .
H7B_3 H 1.137681 0.549101 0.453012 0.050 Uiso 1 1 calc R U . . .
H7C_3 H 1.191210 0.547673 0.369272 0.050 Uiso 1 1 calc R U . . .
C8_3 C 1.4380(2) 0.66174(17) 0.6897(5) 0.0443(8) Uani 1 1 d . . . . .
H8A_3 H 1.438385 0.647919 0.595201 0.067 Uiso 1 1 calc R U . . .
H8B_3 H 1.475836 0.639732 0.784406 0.067 Uiso 1 1 calc R U . . .
H8C_3 H 1.455632 0.700375 0.708454 0.067 Uiso 1 1 calc R U . . .
C9_3 C 1.2128(2) 0.73400(14) 0.7702(4) 0.0302(7) Uani 1 1 d . . . . .
H9A_3 H 1.162821 0.752045 0.685350 0.045 Uiso 1 1 calc R U . . .
H9B_3 H 1.255607 0.761767 0.829492 0.045 Uiso 1 1 calc R U . . .
H9C_3 H 1.200744 0.714920 0.844539 0.045 Uiso 1 1 calc R U . . .
C1_4 C 0.91691(17) 0.59815(13) 0.4724(3) 0.0245(6) Uani 1 1 d . . . . .
C2_4 C 0.90035(18) 0.54590(14) 0.3999(3) 0.0274(6) Uani 1 1 d . . . . .
C3_4 C 0.8342(2) 0.51702(15) 0.3858(4) 0.0314(7) Uani 1 1 d . . . . .
H3_4 H 0.822737 0.481282 0.339079 0.038 Uiso 1 1 calc R U . . .
C4_4 C 0.78371(19) 0.53817(15) 0.4374(4) 0.0320(7) Uani 1 1 d . . . . .
C5_4 C 0.80122(18) 0.59042(14) 0.5060(4) 0.0291(7) Uani 1 1 d . . . . .
H5_4 H 0.767009 0.605642 0.540730 0.035 Uiso 1 1 calc R U . . .
C6_4 C 0.86777(18) 0.62113(14) 0.5251(3) 0.0270(6) Uani 1 1 d . . . . .
C7_4 C 0.9514(2) 0.52224(14) 0.3370(4) 0.0311(7) Uani 1 1 d . . . . .
H7A_4 H 0.924200 0.489360 0.272339 0.047 Uiso 1 1 calc R U . . .
H7B_4 H 1.005873 0.512214 0.427807 0.047 Uiso 1 1 calc R U . . .
H7C_4 H 0.957384 0.549746 0.269841 0.047 Uiso 1 1 calc R U . . .
C8_4 C 0.7118(2) 0.50474(19) 0.4178(5) 0.0449(9) Uani 1 1 d . . . . .
H8A_4 H 0.675772 0.494650 0.304195 0.067 Uiso 1 1 calc R U . . .
H8B_4 H 0.680838 0.526717 0.453131 0.067 Uiso 1 1 calc R U . . .
H8C_4 H 0.732409 0.471231 0.483373 0.067 Uiso 1 1 calc R U . . .
C9_4 C 0.8854(2) 0.67742(14) 0.6022(4) 0.0311(7) Uani 1 1 d . . . . .
H9A_4 H 0.945018 0.683477 0.665608 0.047 Uiso 1 1 calc R U . . .
H9B_4 H 0.863092 0.679685 0.673085 0.047 Uiso 1 1 calc R U . . .
H9C_4 H 0.859589 0.705660 0.518139 0.047 Uiso 1 1 calc R U . . .
B1_5 B -0.1140(2) 0.38058(15) 0.7742(4) 0.0240(7) Uani 1 1 d . . . . .
H1_5 H -0.177(2) 0.3924(17) 0.743(4) 0.036 Uiso 1 1 d . U . . .
H2_5 H -0.076(2) 0.4138(16) 0.793(4) 0.036 Uiso 1 1 d . U . . .
S1_5 S -0.13255(4) 0.34127(3) 0.58326(8) 0.02735(16) Uani 1 1 d . . . . .
P1_5 P 0.02204(5) 0.41038(3) 0.65695(9) 0.02713(17) Uani 1 1 d . . . . .
N1_5 N -0.02301(17) 0.31831(12) 0.4967(3) 0.0312(6) Uani 1 1 d . . . . .
N2_5 N 0.04372(17) 0.33133(13) 0.4989(3) 0.0330(6) Uani 1 1 d . . . . .
N3_5 N 0.07563(16) 0.37938(11) 0.5800(3) 0.0259(5) Uani 1 1 d . . . . .
C1_5 C -0.04404(18) 0.35571(13) 0.5766(3) 0.0253(6) Uani 1 1 d . . . . .
C2_5 C 0.15230(19) 0.39673(14) 0.6004(4) 0.0280(6) Uani 1 1 d . . . . .
C3_5 C 0.1962(2) 0.36228(18) 0.5573(5) 0.0408(9) Uani 1 1 d . . . . .
H3_5 H 0.175985 0.326574 0.515065 0.049 Uiso 1 1 calc R U . . .
C4_5 C 0.2698(2) 0.38062(17) 0.5768(5) 0.0419(9) Uani 1 1 d . . . . .
H4_5 H 0.299455 0.357594 0.545447 0.050 Uiso 1 1 calc R U . . .
C5_5 C 0.30046(19) 0.43194(15) 0.6413(4) 0.0309(7) Uani 1 1 d . . . . .
C6_5 C 0.2573(2) 0.46582(15) 0.6864(4) 0.0356(7) Uani 1 1 d . . . . .
H6_5 H 0.278476 0.501068 0.731647 0.043 Uiso 1 1 calc R U . . .
C7_5 C 0.1828(2) 0.44809(14) 0.6652(4) 0.0326(7) Uani 1 1 d . . . . .
H7_5 H 0.152842 0.471347 0.695315 0.039 Uiso 1 1 calc R U . . .
C8_5 C 0.3786(2) 0.45165(16) 0.6559(4) 0.0362(8) Uani 1 1 d . . . . .
F1_5 F 0.43104(15) 0.41185(12) 0.6856(4) 0.0796(10) Uani 1 1 d . . . . .
F2_5 F 0.41841(15) 0.48878(13) 0.7746(3) 0.0672(8) Uani 1 1 d . . . . .
F3_5 F 0.36555(15) 0.47780(13) 0.5250(3) 0.0658(8) Uani 1 1 d . . . . .
N1_6 N -0.11406(15) 0.30672(11) 0.9697(3) 0.0239(5) Uani 1 1 d . . . . .
N2_6 N 0.00842(15) 0.32983(11) 1.0246(3) 0.0241(5) Uani 1 1 d . . . . .
C1_6 C -0.07249(17) 0.33890(13) 0.9256(3) 0.0217(6) Uani 1 1 d . . . . .
C2_6 C -0.05980(18) 0.27180(14) 1.1108(4) 0.0275(6) Uani 1 1 d . . . . .
H2A_6 H -0.072355 0.232185 1.085352 0.033 Uiso 1 1 calc R U . . .
H2B_6 H -0.064906 0.281269 1.204411 0.033 Uiso 1 1 calc R U . . .
C3_6 C 0.02566(19) 0.28600(15) 1.1429(4) 0.0296(7) Uani 1 1 d . . . . .
H3A_6 H 0.062043 0.299443 1.254508 0.036 Uiso 1 1 calc R U . . .
H3B_6 H 0.051568 0.253688 1.124561 0.036 Uiso 1 1 calc R U . . .
C1_7 C -0.20146(18) 0.30415(13) 0.9001(4) 0.0247(6) Uani 1 1 d . . . . .
C2_7 C -0.24674(19) 0.26354(13) 0.7867(3) 0.0256(6) Uani 1 1 d . . . . .
C3_7 C -0.33068(19) 0.26018(14) 0.7296(4) 0.0321(7) Uani 1 1 d . . . . .
H3_7 H -0.362454 0.232504 0.652928 0.039 Uiso 1 1 calc R U . . .
C4_7 C -0.36937(19) 0.29592(15) 0.7811(4) 0.0340(7) Uani 1 1 d . . . . .
C5_7 C -0.32191(19) 0.33568(14) 0.8944(4) 0.0316(7) Uani 1 1 d . . . . .
H5_7 H -0.347951 0.360435 0.929933 0.038 Uiso 1 1 calc R U . . .
C6_7 C -0.23764(19) 0.34074(13) 0.9582(4) 0.0270(6) Uani 1 1 d . . . . .
C7_7 C -0.2078(2) 0.22466(15) 0.7267(4) 0.0321(7) Uani 1 1 d . . . . .
H7A_7 H -0.249148 0.211893 0.618381 0.048 Uiso 1 1 calc R U . . .
H7B_7 H -0.185144 0.192988 0.799606 0.048 Uiso 1 1 calc R U . . .
H7C_7 H -0.163373 0.243599 0.722559 0.048 Uiso 1 1 calc R U . . .
C8_7 C -0.4602(2) 0.29047(19) 0.7163(5) 0.0507(9) Uani 1 1 d . . . . .
H8A_7 H -0.490077 0.288741 0.598309 0.076 Uiso 1 1 calc R U . . .
H8B_7 H -0.479210 0.322425 0.749913 0.076 Uiso 1 1 calc R U . . .
H8C_7 H -0.470461 0.256717 0.758592 0.076 Uiso 1 1 calc R U . . .
C9_7 C -0.1871(2) 0.38231(14) 1.0875(4) 0.0325(7) Uani 1 1 d . . . . .
H9A_7 H -0.155395 0.404668 1.054498 0.049 Uiso 1 1 calc R U . . .
H9B_7 H -0.149252 0.363089 1.188293 0.049 Uiso 1 1 calc R U . . .
H9C_7 H -0.223549 0.406250 1.103944 0.049 Uiso 1 1 calc R U . . .
C1_8 C 0.07462(17) 0.36180(13) 1.0360(3) 0.0234(6) Uani 1 1 d . . . . .
C2_8 C 0.09006(18) 0.41442(13) 1.1059(4) 0.0258(6) Uani 1 1 d . . . . .
C3_8 C 0.15573(19) 0.44427(15) 1.1205(4) 0.0306(7) Uani 1 1 d . . . . .
H3_8 H 0.165786 0.480313 1.165083 0.037 Uiso 1 1 calc R U . . .
C4_8 C 0.20763(19) 0.42296(14) 1.0716(4) 0.0298(7) Uani 1 1 d . . . . .
C5_8 C 0.19183(19) 0.37014(14) 1.0069(4) 0.0291(7) Uani 1 1 d . . . . .
H5_8 H 0.227203 0.354847 0.975117 0.035 Uiso 1 1 calc R U . . .
C6_8 C 0.12539(18) 0.33867(14) 0.9872(3) 0.0257(6) Uani 1 1 d . . . . .
C7_8 C 0.0367(2) 0.43749(14) 1.1652(4) 0.0299(7) Uani 1 1 d . . . . .
H7A_8 H -0.018368 0.445270 1.072891 0.045 Uiso 1 1 calc R U . . .
H7B_8 H 0.061235 0.471628 1.225269 0.045 Uiso 1 1 calc R U . . .
H7C_8 H 0.032663 0.410541 1.235976 0.045 Uiso 1 1 calc R U . . .
C8_8 C 0.2787(2) 0.45652(17) 1.0908(5) 0.0409(8) Uani 1 1 d . . . . .
H8A_8 H 0.299866 0.439767 1.027599 0.061 Uiso 1 1 calc R U . . .
H8B_8 H 0.322455 0.457476 1.204806 0.061 Uiso 1 1 calc R U . . .
H8C_8 H 0.260138 0.494160 1.052505 0.061 Uiso 1 1 calc R U . . .
C9_8 C 0.1079(2) 0.28231(14) 0.9108(4) 0.0314(7) Uani 1 1 d . . . . .
H9A_8 H 0.048999 0.274362 0.858477 0.047 Uiso 1 1 calc R U . . .
H9B_8 H 0.139245 0.254563 0.994080 0.047 Uiso 1 1 calc R U . . .
H9C_8 H 0.124259 0.281370 0.830329 0.047 Uiso 1 1 calc R U . . .
C1_9 C 0.37188(15) 0.60230(11) 0.2353(3) 0.0475(9) Uani 1 1 d G . . . .
H1_9 H 0.337690 0.620918 0.264766 0.057 Uiso 1 1 calc R U . . .
C2_9 C 0.35965(14) 0.60968(11) 0.0824(3) 0.0501(9) Uani 1 1 d G . . . .
H2_9 H 0.317097 0.633346 0.007313 0.060 Uiso 1 1 calc R U . . .
C3_9 C 0.40968(16) 0.58244(12) 0.0393(2) 0.0523(10) Uani 1 1 d G . . . .
H3_9 H 0.401314 0.587487 -0.065237 0.063 Uiso 1 1 calc R U . . .
C4_9 C 0.47193(16) 0.54782(12) 0.1491(3) 0.0548(10) Uani 1 1 d G . . . .
H4_9 H 0.506126 0.529199 0.119665 0.066 Uiso 1 1 calc R U . . .
C5_9 C 0.48417(14) 0.54043(11) 0.3021(3) 0.0522(9) Uani 1 1 d G . . . .
H5_9 H 0.526720 0.516770 0.377118 0.063 Uiso 1 1 calc R U . . .
C6_9 C 0.43414(15) 0.56767(11) 0.3451(2) 0.0447(9) Uani 1 1 d G . . . .
H6_9 H 0.442503 0.562629 0.449672 0.054 Uiso 1 1 calc R U . . .
C1_101 C 0.4963(4) 0.4009(3) 0.1425(6) 0.0557(17) Uani 0.582(7) 1 d G U P B 1
H1_101 H 0.447894 0.417434 0.057258 0.067 Uiso 0.582(7) 1 calc R U P B 1
C2_101 C 0.5576(6) 0.3827(4) 0.1161(8) 0.0492(16) Uani 0.582(7) 1 d G U P B 1
H2_101 H 0.551081 0.386814 0.012744 0.059 Uiso 0.582(7) 1 calc R U P B 1
C3_101 C 0.6285(5) 0.3584(3) 0.2408(10) 0.0523(17) Uani 0.582(7) 1 d G U P B 1
H3_101 H 0.670378 0.346015 0.222754 0.063 Uiso 0.582(7) 1 calc R U P B 1
C4_101 C 0.6381(3) 0.3524(3) 0.3920(9) 0.0581(17) Uani 0.582(7) 1 d G U P B 1
H4_101 H 0.686488 0.335835 0.477278 0.070 Uiso 0.582(7) 1 calc R U P B 1
C5_101 C 0.5768(4) 0.3706(3) 0.4185(6) 0.0616(16) Uani 0.582(7) 1 d G U P B 1
H5_101 H 0.583302 0.366454 0.521795 0.074 Uiso 0.582(7) 1 calc R U P B 1
C6_101 C 0.5059(3) 0.3948(3) 0.2937(7) 0.0604(16) Uani 0.582(7) 1 d G U P B 1
H6_101 H 0.464004 0.407254 0.311787 0.072 Uiso 0.582(7) 1 calc R U P B 1
C1_102 C 0.4866(6) 0.3936(4) 0.1196(9) 0.055(2) Uani 0.418(7) 1 d G U P B 2
H1_102 H 0.440309 0.413407 0.038821 0.065 Uiso 0.418(7) 1 calc R U P B 2
C2_102 C 0.5586(8) 0.3915(5) 0.1158(12) 0.049(2) Uani 0.418(7) 1 d G U P B 2
H2_102 H 0.561473 0.409819 0.032385 0.059 Uiso 0.418(7) 1 calc R U P B 2
C3_102 C 0.6263(6) 0.3626(5) 0.2340(14) 0.053(2) Uani 0.418(7) 1 d G U P B 2
H3_102 H 0.675513 0.361130 0.231367 0.063 Uiso 0.418(7) 1 calc R U P B 2
C4_102 C 0.6221(4) 0.3358(4) 0.3560(11) 0.0557(19) Uani 0.418(7) 1 d G U P B 2
H4_102 H 0.668389 0.316028 0.436787 0.067 Uiso 0.418(7) 1 calc R U P B 2
C5_102 C 0.5501(5) 0.3379(4) 0.3598(10) 0.0615(18) Uani 0.418(7) 1 d G U P B 2
H5_102 H 0.547227 0.319616 0.443226 0.074 Uiso 0.418(7) 1 calc R U P B 2
C6_102 C 0.4824(4) 0.3668(4) 0.2416(10) 0.0560(17) Uani 0.418(7) 1 d G U P B 2
H6_102 H 0.433186 0.368304 0.244245 0.067 Uiso 0.418(7) 1 calc R U P B 2
C1_11 C 0.62902(14) 0.68076(9) 0.5049(2) 0.0451(8) Uani 1 1 d G . . . .
H1_11 H 0.613056 0.655145 0.419606 0.054 Uiso 1 1 calc R U . . .
C2_11 C 0.59972(13) 0.67503(9) 0.6087(3) 0.0447(8) Uani 1 1 d G . . . .
H2_11 H 0.563728 0.645494 0.594450 0.054 Uiso 1 1 calc R U . . .
C3_11 C 0.62307(14) 0.71251(11) 0.7335(3) 0.0460(8) Uani 1 1 d G . . . .
H3_11 H 0.603041 0.708589 0.804497 0.055 Uiso 1 1 calc R U . . .
C4_11 C 0.67572(15) 0.75572(10) 0.7544(3) 0.0480(9) Uani 1 1 d G . . . .
H4_11 H 0.691682 0.781334 0.839703 0.058 Uiso 1 1 calc R U . . .
C5_11 C 0.70502(14) 0.76145(10) 0.6506(3) 0.0487(9) Uani 1 1 d G . . . .
H5_11 H 0.741010 0.790985 0.664861 0.058 Uiso 1 1 calc R U . . .
C6_11 C 0.68167(15) 0.72397(11) 0.5258(3) 0.0510(9) Uani 1 1 d G . . . .
H6_11 H 0.701698 0.727891 0.454812 0.061 Uiso 1 1 calc R U . . .
C1_12 C 0.63295(18) 0.66314(9) 0.1432(3) 0.0576(11) Uani 1 1 d G . . . .
H1_12 H 0.628013 0.624704 0.154916 0.069 Uiso 1 1 calc R U . . .
C2_12 C 0.56483(13) 0.69729(11) 0.0885(3) 0.0502(9) Uani 1 1 d G . . . .
H2_12 H 0.513335 0.682187 0.062890 0.060 Uiso 1 1 calc R U . . .
C3_12 C 0.57206(14) 0.75353(10) 0.0713(3) 0.0542(10) Uani 1 1 d G . . . .
H3_12 H 0.525498 0.776869 0.033969 0.065 Uiso 1 1 calc R U . . .
C4_12 C 0.64740(18) 0.77563(10) 0.1088(3) 0.0597(11) Uani 1 1 d G . . . .
H4_12 H 0.652339 0.814068 0.097072 0.072 Uiso 1 1 calc R U . . .
C5_12 C 0.71552(13) 0.74148(15) 0.1635(3) 0.0693(14) Uani 1 1 d G . . . .
H5_12 H 0.767017 0.756586 0.189098 0.083 Uiso 1 1 calc R U . . .
C6_12 C 0.70830(14) 0.68524(14) 0.1807(3) 0.0688(15) Uani 1 1 d G . . . .
H6_12 H 0.754856 0.661904 0.218020 0.083 Uiso 1 1 calc R U . . .


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
B1_1 C1_2 1.628(4) . ?
B1_1 S1_1 1.948(3) . ?
S1_1 C1_1 1.758(3) . ?
P1_1 C1_1 1.712(3) . ?
P1_1 N3_1 1.719(3) . ?
N1_1 N2_1 1.290(4) . ?
N1_1 C1_1 1.372(4) . ?
N2_1 N3_1 1.354(4) . ?
N3_1 C2_1 1.423(4) . ?
C2_1 C7_1 1.374(5) . ?
C2_1 C3_1 1.396(4) . ?
C3_1 C4_1 1.377(5) . ?
C4_1 C5_1 1.395(5) . ?
C5_1 C6_1 1.379(5) . ?
C5_1 C8_1 1.490(5) . ?
C6_1 C7_1 1.392(5) . ?
C8_1 F1_112 1.255(13) . ?
C8_1 F3_113 1.299(12) . ?
C8_1 F3_112 1.304(15) . ?
C8_1 F2_111 1.322(6) . ?
C8_1 F1_113 1.327(13) . ?
C8_1 F3_111 1.345(6) . ?
C8_1 F2_113 1.374(11) . ?
C8_1 F1_111 1.390(7) . ?
C8_1 F2_112 1.432(11) . ?
N1_2 C1_2 1.333(4) . ?
N1_2 C1_3 1.436(4) . ?
N1_2 C2_2 1.480(4) . ?
N2_2 C1_2 1.331(4) . ?
N2_2 C1_4 1.437(4) . ?
N2_2 C3_2 1.483(4) . ?
C2_2 C3_2 1.528(4) . ?
C1_3 C6_3 1.388(4) . ?
C1_3 C2_3 1.404(4) . ?
C2_3 C3_3 1.381(4) . ?
C2_3 C7_3 1.501(4) . ?
C3_3 C4_3 1.392(5) . ?
C4_3 C5_3 1.390(5) . ?
C4_3 C8_3 1.508(4) . ?
C5_3 C6_3 1.400(4) . ?
C6_3 C9_3 1.510(4) . ?
C1_4 C6_4 1.395(4) . ?
C1_4 C2_4 1.404(4) . ?
C2_4 C3_4 1.384(4) . ?
C2_4 C7_4 1.504(4) . ?
C3_4 C4_4 1.391(4) . ?
C4_4 C5_4 1.389(5) . ?
C4_4 C8_4 1.514(5) . ?
C5_4 C6_4 1.396(4) . ?
C6_4 C9_4 1.509(5) . ?
B1_5 C1_6 1.612(4) . ?
B1_5 S1_5 1.947(3) . ?
S1_5 C1_5 1.754(3) . ?
P1_5 C1_5 1.711(3) . ?
P1_5 N3_5 1.719(3) . ?
N1_5 N2_5 1.297(4) . ?
N1_5 C1_5 1.382(4) . ?
N2_5 N3_5 1.360(4) . ?
N3_5 C2_5 1.430(4) . ?
C2_5 C7_5 1.380(5) . ?
C2_5 C3_5 1.391(5) . ?
C3_5 C4_5 1.384(5) . ?
C4_5 C5_5 1.379(5) . ?
C5_5 C6_5 1.384(5) . ?
C5_5 C8_5 1.496(4) . ?
C6_5 C7_5 1.390(4) . ?
C8_5 F1_5 1.309(4) . ?
C8_5 F3_5 1.324(4) . ?
C8_5 F2_5 1.344(4) . ?
N1_6 C1_6 1.331(4) . ?
N1_6 C1_7 1.434(4) . ?
N1_6 C2_6 1.480(4) . ?
N2_6 C1_6 1.343(4) . ?
N2_6 C1_8 1.434(4) . ?
N2_6 C3_6 1.471(4) . ?
C2_6 C3_6 1.527(4) . ?
C1_7 C2_7 1.392(4) . ?
C1_7 C6_7 1.409(4) . ?
C2_7 C3_7 1.394(4) . ?
C2_7 C7_7 1.493(4) . ?
C3_7 C4_7 1.388(5) . ?
C4_7 C5_7 1.387(5) . ?
C4_7 C8_7 1.507(4) . ?
C5_7 C6_7 1.392(4) . ?
C6_7 C9_7 1.504(4) . ?
C1_8 C6_8 1.396(4) . ?
C1_8 C2_8 1.403(4) . ?
C2_8 C3_8 1.386(4) . ?
C2_8 C7_8 1.511(4) . ?
C3_8 C4_8 1.398(4) . ?
C4_8 C5_8 1.389(5) . ?
C4_8 C8_8 1.505(4) . ?
C5_8 C6_8 1.402(4) . ?
C6_8 C9_8 1.508(5) . ?
C1_9 C2_9 1.3900 . ?
C1_9 C6_9 1.3900 . ?
C2_9 C3_9 1.3900 . ?
C3_9 C4_9 1.3900 . ?
C4_9 C5_9 1.3900 . ?
C5_9 C6_9 1.3900 . ?
C1_101 C2_101 1.3900 . ?
C1_101 C6_101 1.3900 . ?
C2_101 C3_101 1.3900 . ?
C3_101 C4_101 1.3900 . ?
C4_101 C5_101 1.3900 . ?
C5_101 C6_101 1.3900 . ?
C1_102 C2_102 1.3900 . ?
C1_102 C6_102 1.3900 . ?
C2_102 C3_102 1.3900 . ?
C3_102 C4_102 1.3900 . ?
C4_102 C5_102 1.3900 . ?
C5_102 C6_102 1.3900 . ?
C1_11 C2_11 1.3900 . ?
C1_11 C6_11 1.3900 . ?
C2_11 C3_11 1.3900 . ?
C3_11 C4_11 1.3900 . ?
C4_11 C5_11 1.3900 . ?
C5_11 C6_11 1.3900 . ?
C1_12 C2_12 1.3900 . ?
C1_12 C6_12 1.3900 . ?
C2_12 C3_12 1.3900 . ?
C3_12 C4_12 1.3900 . ?
C4_12 C5_12 1.3900 . ?
C5_12 C6_12 1.3900 . ?

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_2 B1_1 S1_1 108.2(2) . . ?
C1_1 S1_1 B1_1 103.03(14) . . ?
C1_1 P1_1 N3_1 85.36(14) . . ?
N2_1 N1_1 C1_1 113.4(3) . . ?
N1_1 N2_1 N3_1 111.3(2) . . ?
N2_1 N3_1 C2_1 117.7(3) . . ?
N2_1 N3_1 P1_1 115.8(2) . . ?
C2_1 N3_1 P1_1 126.4(2) . . ?
N1_1 C1_1 P1_1 114.2(2) . . ?
N1_1 C1_1 S1_1 117.6(2) . . ?
P1_1 C1_1 S1_1 128.25(18) . . ?
C7_1 C2_1 C3_1 120.0(3) . . ?
C7_1 C2_1 N3_1 119.4(3) . . ?
C3_1 C2_1 N3_1 120.6(3) . . ?
C4_1 C3_1 C2_1 119.5(3) . . ?
C3_1 C4_1 C5_1 120.5(3) . . ?
C6_1 C5_1 C4_1 119.8(3) . . ?
C6_1 C5_1 C8_1 120.5(4) . . ?
C4_1 C5_1 C8_1 119.8(3) . . ?
C5_1 C6_1 C7_1 119.7(3) . . ?
C2_1 C7_1 C6_1 120.5(3) . . ?
F1_112 C8_1 F3_112 105.7(12) . . ?
F3_113 C8_1 F1_113 103.6(9) . . ?
F2_111 C8_1 F3_111 111.4(5) . . ?
F3_113 C8_1 F2_113 106.7(9) . . ?
F1_113 C8_1 F2_113 107.2(10) . . ?
F2_111 C8_1 F1_111 104.8(5) . . ?
F3_111 C8_1 F1_111 103.3(5) . . ?
F1_112 C8_1 F2_112 107.6(11) . . ?
F3_112 C8_1 F2_112 103.1(10) . . ?
F1_112 C8_1 C5_1 114.2(7) . . ?
F3_113 C8_1 C5_1 115.5(6) . . ?
F3_112 C8_1 C5_1 115.1(7) . . ?
F2_111 C8_1 C5_1 114.0(4) . . ?
F1_113 C8_1 C5_1 112.4(7) . . ?
F3_111 C8_1 C5_1 110.9(4) . . ?
F2_113 C8_1 C5_1 110.9(5) . . ?
F1_111 C8_1 C5_1 111.8(4) . . ?
F2_112 C8_1 C5_1 110.3(5) . . ?
C1_2 N1_2 C1_3 127.6(3) . . ?
C1_2 N1_2 C2_2 112.9(2) . . ?
C1_3 N1_2 C2_2 118.5(2) . . ?
C1_2 N2_2 C1_4 127.7(3) . . ?
C1_2 N2_2 C3_2 112.3(2) . . ?
C1_4 N2_2 C3_2 119.4(2) . . ?
N2_2 C1_2 N1_2 109.4(3) . . ?
N2_2 C1_2 B1_1 127.0(3) . . ?
N1_2 C1_2 B1_1 123.5(3) . . ?
N1_2 C2_2 C3_2 102.1(2) . . ?
N2_2 C3_2 C2_2 102.9(2) . . ?
C6_3 C1_3 C2_3 122.0(3) . . ?
C6_3 C1_3 N1_2 119.2(3) . . ?
C2_3 C1_3 N1_2 118.4(3) . . ?
C3_3 C2_3 C1_3 118.2(3) . . ?
C3_3 C2_3 C7_3 120.5(3) . . ?
C1_3 C2_3 C7_3 121.3(3) . . ?
C2_3 C3_3 C4_3 121.7(3) . . ?
C5_3 C4_3 C3_3 118.6(3) . . ?
C5_3 C4_3 C8_3 121.3(3) . . ?
C3_3 C4_3 C8_3 120.1(3) . . ?
C4_3 C5_3 C6_3 121.7(3) . . ?
C1_3 C6_3 C5_3 117.7(3) . . ?
C1_3 C6_3 C9_3 121.7(3) . . ?
C5_3 C6_3 C9_3 120.6(3) . . ?
C6_4 C1_4 C2_4 121.8(3) . . ?
C6_4 C1_4 N2_2 119.1(3) . . ?
C2_4 C1_4 N2_2 119.0(3) . . ?
C3_4 C2_4 C1_4 117.5(3) . . ?
C3_4 C2_4 C7_4 120.9(3) . . ?
C1_4 C2_4 C7_4 121.6(3) . . ?
C2_4 C3_4 C4_4 122.7(3) . . ?
C5_4 C4_4 C3_4 118.1(3) . . ?
C5_4 C4_4 C8_4 121.6(3) . . ?
C3_4 C4_4 C8_4 120.3(3) . . ?
C4_4 C5_4 C6_4 121.7(3) . . ?
C1_4 C6_4 C5_4 118.2(3) . . ?
C1_4 C6_4 C9_4 121.7(3) . . ?
C5_4 C6_4 C9_4 120.1(3) . . ?
C1_6 B1_5 S1_5 108.7(2) . . ?
C1_5 S1_5 B1_5 103.60(14) . . ?
C1_5 P1_5 N3_5 85.64(14) . . ?
N2_5 N1_5 C1_5 113.4(3) . . ?
N1_5 N2_5 N3_5 110.9(3) . . ?
N2_5 N3_5 C2_5 116.6(3) . . ?
N2_5 N3_5 P1_5 116.1(2) . . ?
C2_5 N3_5 P1_5 127.2(2) . . ?
N1_5 C1_5 P1_5 114.0(2) . . ?
N1_5 C1_5 S1_5 117.0(2) . . ?
P1_5 C1_5 S1_5 129.04(19) . . ?
C7_5 C2_5 C3_5 120.2(3) . . ?
C7_5 C2_5 N3_5 119.0(3) . . ?
C3_5 C2_5 N3_5 120.7(3) . . ?
C4_5 C3_5 C2_5 119.2(4) . . ?
C5_5 C4_5 C3_5 120.7(3) . . ?
C4_5 C5_5 C6_5 119.9(3) . . ?
C4_5 C5_5 C8_5 119.8(3) . . ?
C6_5 C5_5 C8_5 120.3(3) . . ?
C5_5 C6_5 C7_5 119.8(3) . . ?
C2_5 C7_5 C6_5 120.1(3) . . ?
F1_5 C8_5 F3_5 107.8(3) . . ?
F1_5 C8_5 F2_5 106.2(3) . . ?
F3_5 C8_5 F2_5 104.1(3) . . ?
F1_5 C8_5 C5_5 113.0(3) . . ?
F3_5 C8_5 C5_5 112.4(3) . . ?
F2_5 C8_5 C5_5 112.7(3) . . ?
C1_6 N1_6 C1_7 127.7(3) . . ?
C1_6 N1_6 C2_6 112.9(2) . . ?
C1_7 N1_6 C2_6 119.4(2) . . ?
C1_6 N2_6 C1_8 126.9(3) . . ?
C1_6 N2_6 C3_6 112.6(2) . . ?
C1_8 N2_6 C3_6 120.0(2) . . ?
N1_6 C1_6 N2_6 109.0(3) . . ?
N1_6 C1_6 B1_5 124.8(3) . . ?
N2_6 C1_6 B1_5 126.2(3) . . ?
N1_6 C2_6 C3_6 102.5(2) . . ?
N2_6 C3_6 C2_6 102.8(2) . . ?
C2_7 C1_7 C6_7 122.2(3) . . ?
C2_7 C1_7 N1_6 119.5(3) . . ?
C6_7 C1_7 N1_6 118.2(3) . . ?
C1_7 C2_7 C3_7 117.7(3) . . ?
C1_7 C2_7 C7_7 121.8(3) . . ?
C3_7 C2_7 C7_7 120.5(3) . . ?
C4_7 C3_7 C2_7 122.2(3) . . ?
C5_7 C4_7 C3_7 118.2(3) . . ?
C5_7 C4_7 C8_7 121.6(3) . . ?
C3_7 C4_7 C8_7 120.2(3) . . ?
C4_7 C5_7 C6_7 122.6(3) . . ?
C5_7 C6_7 C1_7 117.1(3) . . ?
C5_7 C6_7 C9_7 121.3(3) . . ?
C1_7 C6_7 C9_7 121.5(3) . . ?
C6_8 C1_8 C2_8 121.5(3) . . ?
C6_8 C1_8 N2_6 119.5(3) . . ?
C2_8 C1_8 N2_6 118.9(3) . . ?
C3_8 C2_8 C1_8 118.4(3) . . ?
C3_8 C2_8 C7_8 121.1(3) . . ?
C1_8 C2_8 C7_8 120.6(3) . . ?
C2_8 C3_8 C4_8 122.0(3) . . ?
C5_8 C4_8 C3_8 118.0(3) . . ?
C5_8 C4_8 C8_8 121.6(3) . . ?
C3_8 C4_8 C8_8 120.4(3) . . ?
C4_8 C5_8 C6_8 122.1(3) . . ?
C1_8 C6_8 C5_8 117.9(3) . . ?
C1_8 C6_8 C9_8 121.1(3) . . ?
C5_8 C6_8 C9_8 120.9(3) . . ?
C2_9 C1_9 C6_9 120.0 . . ?
C3_9 C2_9 C1_9 120.0 . . ?
C4_9 C3_9 C2_9 120.0 . . ?
C3_9 C4_9 C5_9 120.0 . . ?
C4_9 C5_9 C6_9 120.0 . . ?
C5_9 C6_9 C1_9 120.0 . . ?
C2_101 C1_101 C6_101 120.0 . . ?
C1_101 C2_101 C3_101 120.0 . . ?
C2_101 C3_101 C4_101 120.0 . . ?
C5_101 C4_101 C3_101 120.0 . . ?
C4_101 C5_101 C6_101 120.0 . . ?
C5_101 C6_101 C1_101 120.0 . . ?
C2_102 C1_102 C6_102 120.0 . . ?
C1_102 C2_102 C3_102 120.0 . . ?
C2_102 C3_102 C4_102 120.0 . . ?
C5_102 C4_102 C3_102 120.0 . . ?
C4_102 C5_102 C6_102 120.0 . . ?
C5_102 C6_102 C1_102 120.0 . . ?
C2_11 C1_11 C6_11 120.0 . . ?
C3_11 C2_11 C1_11 120.0 . . ?
C4_11 C3_11 C2_11 120.0 . . ?
C3_11 C4_11 C5_11 120.0 . . ?
C6_11 C5_11 C4_11 120.0 . . ?
C5_11 C6_11 C1_11 120.0 . . ?
C2_12 C1_12 C6_12 120.0 . . ?
C3_12 C2_12 C1_12 120.0 . . ?
C2_12 C3_12 C4_12 120.0 . . ?
C5_12 C4_12 C3_12 120.0 . . ?
C6_12 C5_12 C4_12 120.0 . . ?
C5_12 C6_12 C1_12 120.0 . . ?

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
C1_1 N1_1 N2_1 N3_1 0.3(4) . . . . ?
N1_1 N2_1 N3_1 C2_1 -175.9(3) . . . . ?
N1_1 N2_1 N3_1 P1_1 0.3(3) . . . . ?
C1_1 P1_1 N3_1 N2_1 -0.6(2) . . . . ?
C1_1 P1_1 N3_1 C2_1 175.2(3) . . . . ?
N2_1 N1_1 C1_1 P1_1 -0.8(3) . . . . ?
N2_1 N1_1 C1_1 S1_1 179.0(2) . . . . ?
N3_1 P1_1 C1_1 N1_1 0.7(2) . . . . ?
N3_1 P1_1 C1_1 S1_1 -179.1(2) . . . . ?
B1_1 S1_1 C1_1 N1_1 -153.8(2) . . . . ?
B1_1 S1_1 C1_1 P1_1 26.0(2) . . . . ?
N2_1 N3_1 C2_1 C7_1 -169.7(3) . . . . ?
P1_1 N3_1 C2_1 C7_1 14.5(4) . . . . ?
N2_1 N3_1 C2_1 C3_1 11.5(4) . . . . ?
P1_1 N3_1 C2_1 C3_1 -164.3(3) . . . . ?
C7_1 C2_1 C3_1 C4_1 1.7(5) . . . . ?
N3_1 C2_1 C3_1 C4_1 -179.5(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.8(5) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.0(6) . . . . ?
C3_1 C4_1 C5_1 C8_1 179.4(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 1.8(5) . . . . ?
C8_1 C5_1 C6_1 C7_1 -178.5(3) . . . . ?
C3_1 C2_1 C7_1 C6_1 -0.8(5) . . . . ?
N3_1 C2_1 C7_1 C6_1 -179.6(3) . . . . ?
C5_1 C6_1 C7_1 C2_1 -1.0(5) . . . . ?
C6_1 C5_1 C8_1 F1_112 -75.0(13) . . . . ?
C4_1 C5_1 C8_1 F1_112 104.7(13) . . . . ?
C6_1 C5_1 C8_1 F3_113 0.9(10) . . . . ?
C4_1 C5_1 C8_1 F3_113 -179.5(10) . . . . ?
C6_1 C5_1 C8_1 F3_112 47.6(12) . . . . ?
C4_1 C5_1 C8_1 F3_112 -132.7(12) . . . . ?
C6_1 C5_1 C8_1 F2_111 -152.1(5) . . . . ?
C4_1 C5_1 C8_1 F2_111 27.5(7) . . . . ?
C6_1 C5_1 C8_1 F1_113 -117.7(10) . . . . ?
C4_1 C5_1 C8_1 F1_113 62.0(11) . . . . ?
C6_1 C5_1 C8_1 F3_111 81.1(6) . . . . ?
C4_1 C5_1 C8_1 F3_111 -99.3(5) . . . . ?
C6_1 C5_1 C8_1 F2_113 122.4(9) . . . . ?
C4_1 C5_1 C8_1 F2_113 -57.9(9) . . . . ?
C6_1 C5_1 C8_1 F1_111 -33.5(6) . . . . ?
C4_1 C5_1 C8_1 F1_111 146.1(5) . . . . ?
C6_1 C5_1 C8_1 F2_112 163.8(8) . . . . ?
C4_1 C5_1 C8_1 F2_112 -16.5(9) . . . . ?
C1_4 N2_2 C1_2 N1_2 169.8(3) . . . . ?
C3_2 N2_2 C1_2 N1_2 -1.6(3) . . . . ?
C1_4 N2_2 C1_2 B1_1 -13.4(5) . . . . ?
C3_2 N2_2 C1_2 B1_1 175.3(3) . . . . ?
C1_3 N1_2 C1_2 N2_2 -170.9(3) . . . . ?
C2_2 N1_2 C1_2 N2_2 -2.7(3) . . . . ?
C1_3 N1_2 C1_2 B1_1 12.1(5) . . . . ?
C2_2 N1_2 C1_2 B1_1 -179.7(3) . . . . ?
S1_1 B1_1 C1_2 N2_2 -88.8(3) . . . . ?
S1_1 B1_1 C1_2 N1_2 87.6(3) . . . . ?
C1_2 N1_2 C2_2 C3_2 5.5(3) . . . . ?
C1_3 N1_2 C2_2 C3_2 174.9(3) . . . . ?
C1_2 N2_2 C3_2 C2_2 4.9(3) . . . . ?
C1_4 N2_2 C3_2 C2_2 -167.3(3) . . . . ?
N1_2 C2_2 C3_2 N2_2 -5.8(3) . . . . ?
C1_2 N1_2 C1_3 C6_3 -107.1(4) . . . . ?
C2_2 N1_2 C1_3 C6_3 85.3(3) . . . . ?
C1_2 N1_2 C1_3 C2_3 80.3(4) . . . . ?
C2_2 N1_2 C1_3 C2_3 -87.4(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.5(4) . . . . ?
N1_2 C1_3 C2_3 C3_3 173.0(3) . . . . ?
C6_3 C1_3 C2_3 C7_3 -178.0(3) . . . . ?
N1_2 C1_3 C2_3 C7_3 -5.5(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 -2.9(5) . . . . ?
C7_3 C2_3 C3_3 C4_3 175.6(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 3.5(5) . . . . ?
C2_3 C3_3 C4_3 C8_3 -174.8(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 -1.8(5) . . . . ?
C8_3 C4_3 C5_3 C6_3 176.5(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 1.1(4) . . . . ?
N1_2 C1_3 C6_3 C5_3 -171.3(3) . . . . ?
C2_3 C1_3 C6_3 C9_3 -179.7(3) . . . . ?
N1_2 C1_3 C6_3 C9_3 7.9(4) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.4(5) . . . . ?
C4_3 C5_3 C6_3 C9_3 -179.7(3) . . . . ?
C1_2 N2_2 C1_4 C6_4 112.8(3) . . . . ?
C3_2 N2_2 C1_4 C6_4 -76.4(3) . . . . ?
C1_2 N2_2 C1_4 C2_4 -70.8(4) . . . . ?
C3_2 N2_2 C1_4 C2_4 100.1(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 -1.6(4) . . . . ?
N2_2 C1_4 C2_4 C3_4 -177.9(3) . . . . ?
C6_4 C1_4 C2_4 C7_4 177.5(3) . . . . ?
N2_2 C1_4 C2_4 C7_4 1.1(4) . . . . ?
C1_4 C2_4 C3_4 C4_4 1.3(5) . . . . ?
C7_4 C2_4 C3_4 C4_4 -177.8(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.2(5) . . . . ?
C2_4 C3_4 C4_4 C8_4 179.6(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.7(5) . . . . ?
C8_4 C4_4 C5_4 C6_4 179.6(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.8(4) . . . . ?
N2_2 C1_4 C6_4 C5_4 177.1(3) . . . . ?
C2_4 C1_4 C6_4 C9_4 -179.7(3) . . . . ?
N2_2 C1_4 C6_4 C9_4 -3.3(4) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.4(4) . . . . ?
C4_4 C5_4 C6_4 C9_4 -179.2(3) . . . . ?
C1_5 N1_5 N2_5 N3_5 -0.4(4) . . . . ?
N1_5 N2_5 N3_5 C2_5 176.2(3) . . . . ?
N1_5 N2_5 N3_5 P1_5 -0.1(3) . . . . ?
C1_5 P1_5 N3_5 N2_5 0.5(2) . . . . ?
C1_5 P1_5 N3_5 C2_5 -175.4(3) . . . . ?
N2_5 N1_5 C1_5 P1_5 0.7(4) . . . . ?
N2_5 N1_5 C1_5 S1_5 -179.0(2) . . . . ?
N3_5 P1_5 C1_5 N1_5 -0.6(2) . . . . ?
N3_5 P1_5 C1_5 S1_5 179.1(2) . . . . ?
B1_5 S1_5 C1_5 N1_5 155.5(2) . . . . ?
B1_5 S1_5 C1_5 P1_5 -24.2(3) . . . . ?
N2_5 N3_5 C2_5 C7_5 172.7(3) . . . . ?
P1_5 N3_5 C2_5 C7_5 -11.5(4) . . . . ?
N2_5 N3_5 C2_5 C3_5 -8.1(4) . . . . ?
P1_5 N3_5 C2_5 C3_5 167.8(3) . . . . ?
C7_5 C2_5 C3_5 C4_5 -1.5(5) . . . . ?
N3_5 C2_5 C3_5 C4_5 179.2(3) . . . . ?
C2_5 C3_5 C4_5 C5_5 1.4(6) . . . . ?
C3_5 C4_5 C5_5 C6_5 -0.4(6) . . . . ?
C3_5 C4_5 C5_5 C8_5 -177.9(3) . . . . ?
C4_5 C5_5 C6_5 C7_5 -0.5(5) . . . . ?
C8_5 C5_5 C6_5 C7_5 177.0(3) . . . . ?
C3_5 C2_5 C7_5 C6_5 0.6(5) . . . . ?
N3_5 C2_5 C7_5 C6_5 179.9(3) . . . . ?
C5_5 C6_5 C7_5 C2_5 0.4(5) . . . . ?
C4_5 C5_5 C8_5 F1_5 -33.5(5) . . . . ?
C6_5 C5_5 C8_5 F1_5 149.0(4) . . . . ?
C4_5 C5_5 C8_5 F3_5 88.8(4) . . . . ?
C6_5 C5_5 C8_5 F3_5 -88.7(4) . . . . ?
C4_5 C5_5 C8_5 F2_5 -154.0(3) . . . . ?
C6_5 C5_5 C8_5 F2_5 28.5(5) . . . . ?
C1_7 N1_6 C1_6 N2_6 178.1(3) . . . . ?
C2_6 N1_6 C1_6 N2_6 0.1(3) . . . . ?
C1_7 N1_6 C1_6 B1_5 -3.3(5) . . . . ?
C2_6 N1_6 C1_6 B1_5 178.6(3) . . . . ?
C1_8 N2_6 C1_6 N1_6 -169.2(3) . . . . ?
C3_6 N2_6 C1_6 N1_6 3.1(3) . . . . ?
C1_8 N2_6 C1_6 B1_5 12.3(5) . . . . ?
C3_6 N2_6 C1_6 B1_5 -175.4(3) . . . . ?
S1_5 B1_5 C1_6 N1_6 -89.4(3) . . . . ?
S1_5 B1_5 C1_6 N2_6 88.8(3) . . . . ?
C1_6 N1_6 C2_6 C3_6 -3.0(3) . . . . ?
C1_7 N1_6 C2_6 C3_6 178.8(3) . . . . ?
C1_6 N2_6 C3_6 C2_6 -4.8(3) . . . . ?
C1_8 N2_6 C3_6 C2_6 168.1(3) . . . . ?
N1_6 C2_6 C3_6 N2_6 4.3(3) . . . . ?
C1_6 N1_6 C1_7 C2_7 97.2(4) . . . . ?
C2_6 N1_6 C1_7 C2_7 -84.8(3) . . . . ?
C1_6 N1_6 C1_7 C6_7 -87.3(4) . . . . ?
C2_6 N1_6 C1_7 C6_7 90.6(3) . . . . ?
C6_7 C1_7 C2_7 C3_7 0.6(4) . . . . ?
N1_6 C1_7 C2_7 C3_7 175.9(3) . . . . ?
C6_7 C1_7 C2_7 C7_7 -179.5(3) . . . . ?
N1_6 C1_7 C2_7 C7_7 -4.3(4) . . . . ?
C1_7 C2_7 C3_7 C4_7 0.6(5) . . . . ?
C7_7 C2_7 C3_7 C4_7 -179.3(3) . . . . ?
C2_7 C3_7 C4_7 C5_7 -0.7(5) . . . . ?
C2_7 C3_7 C4_7 C8_7 -179.7(3) . . . . ?
C3_7 C4_7 C5_7 C6_7 -0.3(5) . . . . ?
C8_7 C4_7 C5_7 C6_7 178.7(3) . . . . ?
C4_7 C5_7 C6_7 C1_7 1.4(5) . . . . ?
C4_7 C5_7 C6_7 C9_7 -176.7(3) . . . . ?
C2_7 C1_7 C6_7 C5_7 -1.6(4) . . . . ?
N1_6 C1_7 C6_7 C5_7 -176.9(3) . . . . ?
C2_7 C1_7 C6_7 C9_7 176.5(3) . . . . ?
N1_6 C1_7 C6_7 C9_7 1.2(4) . . . . ?
C1_6 N2_6 C1_8 C6_8 -112.4(3) . . . . ?
C3_6 N2_6 C1_8 C6_8 75.8(4) . . . . ?
C1_6 N2_6 C1_8 C2_8 71.7(4) . . . . ?
C3_6 N2_6 C1_8 C2_8 -100.0(3) . . . . ?
C6_8 C1_8 C2_8 C3_8 2.4(4) . . . . ?
N2_6 C1_8 C2_8 C3_8 178.1(3) . . . . ?
C6_8 C1_8 C2_8 C7_8 -177.0(3) . . . . ?
N2_6 C1_8 C2_8 C7_8 -1.2(4) . . . . ?
C1_8 C2_8 C3_8 C4_8 -1.6(5) . . . . ?
C7_8 C2_8 C3_8 C4_8 177.7(3) . . . . ?
C2_8 C3_8 C4_8 C5_8 -0.1(5) . . . . ?
C2_8 C3_8 C4_8 C8_8 -179.5(3) . . . . ?
C3_8 C4_8 C5_8 C6_8 1.2(5) . . . . ?
C8_8 C4_8 C5_8 C6_8 -179.4(3) . . . . ?
C2_8 C1_8 C6_8 C5_8 -1.3(4) . . . . ?
N2_6 C1_8 C6_8 C5_8 -177.1(3) . . . . ?
C2_8 C1_8 C6_8 C9_8 -179.5(3) . . . . ?
N2_6 C1_8 C6_8 C9_8 4.8(4) . . . . ?
C4_8 C5_8 C6_8 C1_8 -0.5(5) . . . . ?
C4_8 C5_8 C6_8 C9_8 177.6(3) . . . . ?
C6_9 C1_9 C2_9 C3_9 0.0 . . . . ?
C1_9 C2_9 C3_9 C4_9 0.0 . . . . ?
C2_9 C3_9 C4_9 C5_9 0.0 . . . . ?
C3_9 C4_9 C5_9 C6_9 0.0 . . . . ?
C4_9 C5_9 C6_9 C1_9 0.0 . . . . ?
C2_9 C1_9 C6_9 C5_9 0.0 . . . . ?
C6_101 C1_101 C2_101 C3_101 0.0 . . . . ?
C1_101 C2_101 C3_101 C4_101 0.0 . . . . ?
C2_101 C3_101 C4_101 C5_101 0.0 . . . . ?
C3_101 C4_101 C5_101 C6_101 0.0 . . . . ?
C4_101 C5_101 C6_101 C1_101 0.0 . . . . ?
C2_101 C1_101 C6_101 C5_101 0.0 . . . . ?
C6_102 C1_102 C2_102 C3_102 0.0 . . . . ?
C1_102 C2_102 C3_102 C4_102 0.0 . . . . ?
C2_102 C3_102 C4_102 C5_102 0.0 . . . . ?
C3_102 C4_102 C5_102 C6_102 0.0 . . . . ?
C4_102 C5_102 C6_102 C1_102 0.0 . . . . ?
C2_102 C1_102 C6_102 C5_102 0.0 . . . . ?
C6_11 C1_11 C2_11 C3_11 0.0 . . . . ?
C1_11 C2_11 C3_11 C4_11 0.0 . . . . ?
C2_11 C3_11 C4_11 C5_11 0.0 . . . . ?
C3_11 C4_11 C5_11 C6_11 0.0 . . . . ?
C4_11 C5_11 C6_11 C1_11 0.0 . . . . ?
C2_11 C1_11 C6_11 C5_11 0.0 . . . . ?
C6_12 C1_12 C2_12 C3_12 0.0 . . . . ?
C1_12 C2_12 C3_12 C4_12 0.0 . . . . ?
C2_12 C3_12 C4_12 C5_12 0.0 . . . . ?
C3_12 C4_12 C5_12 C6_12 0.0 . . . . ?
C4_12 C5_12 C6_12 C1_12 0.0 . . . . ?
C2_12 C1_12 C6_12 C5_12 0.0 . . . . ?


_chemical_name_systematic        3-PhCF3
_chemical_name_common            (SIMes)BH2S(CN3PPhCF3)
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_MaDi265_MaJu_a
_database_code_depnum_ccdc_archive 'CCDC 2428371'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT303_MaDi265_MaJu_a      
;
PROBLEM: Full Occupancy Atom H2_1      with # Connections       2.00 Check
RESPONSE: hydride bridging between to boron atoms
;
_vrf_PLAT911_MaDi265_MaJu_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         21 Report
RESPONSE: affected by beamstop
;


_audit_creation_method           'CIF-fill 1.3n (K.Radacki, 2005-22)'
_audit_creation_date             2022-11-08
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C56 H53 B2 N2 P S, C7 H8'
_chemical_formula_sum            'C63 H61 B2 N2 P S'
_chemical_formula_weight         930.78
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   9.44370(10)
_cell_length_b                   20.19870(10)
_cell_length_c                   26.63090(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5079.86(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    66366
_cell_measurement_theta_min      2.7330
_cell_measurement_theta_max      74.7730

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.68a (Rigaku Oxford Diffraction, 2022) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystalls were grown from saturated solution. For data collection the 
 crystal was immersed in a film of perfluoropolyether oil, mounted on a 
 polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 
 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0730
0 1 1 0.0815
0 -1 1 0.0921
0 1 -1 0.0750
0 0 -1 0.1119
0 0 1 0.1358
0 1 0 0.0927
1 0 0 0.0220
-1 0 0 0.0229
1 1 0 0.0492
-1 1 0 0.0538
1 -1 -1 0.0462
-1 1 1 0.0560
1 1 -1 0.0529
-1 -1 1 0.0603
1 0 -1 0.0468
-1 0 1 0.0588
1 0 1 0.0605
-1 0 -1 0.0514
-1 1 -1 0.0518
1 -1 1 0.0608

_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.954
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    101.00 127.40   0.60    0.50    --   85.25  41.00  88.93   44
  2  ω     98.00 131.00   0.60    0.50    --   85.25  55.00  41.41   55
  3  ω     71.00 104.60   0.60    0.50    --   58.00  52.00 -41.20   56
  4  ω     49.00 130.00   0.60    0.50    --   82.35  15.00 -90.00  135
  5  ω     99.00 131.40   0.60    0.50    --   85.25  48.00 -62.19   54
  6  ω     99.00 124.20   0.60    0.50    --   85.25  46.00 -27.99   42
  7  ω     96.00 135.00   0.60    0.50    --   85.25  35.00   9.19   65
  8  ω    108.00 134.40   0.60    0.50    --   85.25  35.00 159.86   44
  9  ω    103.00 130.60   0.60    0.50    --   85.25 134.00  78.09   46
 10  ω     98.00 131.00   0.60    0.50    --   85.25 128.00  53.67   55
 11  ω    102.00 129.60   0.60    0.50    --   85.25 119.00  31.28   46
 12  ω    101.00 131.00   0.60    0.50    --   85.25 125.00-109.11   50
 13  ω     46.00  87.40   0.60    0.50    --   85.25 -89.00  66.56   69
 14  ω     45.00  70.20   0.60    0.50    --   82.35-133.00  96.00   42
 15  ω     25.00  88.60   0.60    0.50    --   58.60-133.00  96.00  106
 16  ω     25.00  95.80   0.60    0.50    --   71.26-133.00  96.00  118
 17  ω     28.00  91.60   0.60    0.50    --   58.60-138.00 -79.00  106
 18  ω     43.00  68.20   0.60    0.50    --   71.26-138.00 -79.00   42
 19  ω     60.00  86.40   0.60    0.50    --   82.35-138.00 -79.00   44
 20  ω     42.00  92.40   0.60    0.50    --   85.25 -98.00-116.50   84
 21  ω     42.00  92.40   0.60    0.50    --   85.25-101.00-146.76   84
 22  ω     30.00  61.20   0.60    0.50    --   58.60-126.00 -90.00   52
 23  ω     61.00  92.20   0.60    0.50    --   85.25-105.00 -50.90   52
 24  ω     43.00  91.00   0.60    0.50    --   85.25 -96.00 -36.05   80
 25  ω     46.00  91.00   0.60    0.50    --   85.25 -96.00 -12.60   75
 26  ω     44.00  91.40   0.60    0.50    --   85.25 -96.00  14.48   79
 27  ω     42.00  93.00   0.60    0.50    --   85.25 -98.00 115.85   85
 28  ω     42.00  87.00   0.60    0.50    --   82.35 -95.00 150.00   75
 29  ω     45.00  90.00   0.60    0.50    --   85.25 -92.00  24.17   75
 30  ω     40.00  65.20   0.60    0.50    --   82.35 -95.00 -90.00   42
 31  ω     50.00  86.00   0.60    0.50    --   82.35 -95.00-180.00   60
 32  ω   -101.00 -75.80   0.60    0.50    --  -50.00 -40.00  61.18   42
 33  ω   -123.00 -91.80   0.60    0.50    --  -79.50 -62.00 120.43   52
 34  ω   -122.00 -95.60   0.60    0.50    --  -79.50 -63.00 179.42   44
 35  ω   -121.00 -88.60   0.60    0.50    --  -74.00 -56.00 131.67   54
 36  ω   -122.00 -96.80   0.60    0.50    --  -79.50 -65.00  21.10   42
 37  ω   -104.00 -77.00   0.60    0.50    --  -58.00 -52.00 -18.14   45
 38  ω   -117.00 -84.00   0.60    0.50    --  -70.00 -57.00 -89.72   55
 39  ω   -128.00 -98.60   0.60    0.50    --  -79.50 -49.00-121.65   49
 40  ω   -127.00-101.80   0.60    0.50    --  -79.50 -54.00-109.11   42
 41  ω   -104.00 -77.60   0.60    0.50    --  -62.00 -48.00   6.14   44
 42  ω   -129.00 -93.60   0.60    0.50    --  -79.50 -48.00  60.25   59
 43  ω   -125.00 -98.60   0.60    0.50    --  -79.50 -47.00  89.85   44
 44  ω   -115.00 -82.00   0.60    0.50    --  -66.00 -49.00 150.21   55
 45  ω    -98.00 -65.60   0.60    0.50    --  -50.00 -48.00 165.80   54
 46  ω   -122.00 -95.60   0.60    0.50    --  -79.50-140.00  67.65   44
 47  ω   -123.00 -91.80   0.60    0.50    --  -79.50-125.00  66.51   52
 48  ω   -126.00 -93.00   0.60    0.50    --  -79.50-123.00-150.99   55
 49  ω   -104.00 -23.00   0.60    0.50    --  -69.71 138.00 -18.00  135
 50  ω    -95.00 -23.00   0.60    0.50    --  -60.16 138.00 -18.00  120
 51  ω    -96.00 -42.60   0.60    0.50    --  -79.50 116.00-134.50   89
 52  ω    -93.00 -67.80   0.60    0.50    --  -76.30 138.00 -18.00   42
 53  ω    -97.00 -61.60   0.60    0.50    --  -78.00 114.00  21.95   59
 54  ω    -97.00 -34.00   0.60    0.50    --  -79.50 115.00  36.18  105
 55  ω    -63.00 -33.60   0.60    0.50    --  -78.00 114.00  11.16   49
 56  ω    -97.00 -64.60   0.60    0.50    --  -78.00 114.00  71.43   54
 57  ω    -97.00 -68.80   0.60    0.50    --  -78.00 114.00  11.16   47
 58  ω    -58.00 -32.80   0.60    0.50    --  -78.00 114.00  71.43   42
 59  ω    -92.00 -66.80   0.60    0.50    --  -79.50 102.00 124.80   42
 60  ω    -92.00 -66.80   0.60    0.50    --  -76.30 133.00 164.00   42
 61  ω   -101.00 -23.00   0.60    0.50    --  -69.71 133.00 164.00  130
 62  ω    -92.00 -20.00   0.60    0.50    --  -60.16 133.00 164.00  120
 63  ω    -92.00 -56.00   0.60    0.50    --  -79.50 102.00 150.51   60
 64  ω    -64.00 -38.80   0.60    0.50    --  -79.50 102.00 124.80   42
 65  ω    -87.00 -49.80   0.60    0.50    --  -79.50 103.00 -27.17   62
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1234906000
_diffrn_orient_matrix_UB_12      0.0027455000
_diffrn_orient_matrix_UB_13      0.0377406000
_diffrn_orient_matrix_UB_21      -0.1065017000
_diffrn_orient_matrix_UB_22      0.0002684000
_diffrn_orient_matrix_UB_23      -0.0438415000
_diffrn_orient_matrix_UB_31      -0.0047541000
_diffrn_orient_matrix_UB_32      -0.0762001000
_diffrn_orient_matrix_UB_33      0.0011709000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            103650
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.746
_diffrn_reflns_theta_max         70.072
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9613
_reflns_number_gt                9390
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.997
_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       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          
;
The toluene solvent molecule showed disorder. The atomic displacement 
parameters (ADPs) of overlapping atoms from different PARTs (C1 to C7 of RESIs 
10/101) were restrained using similarity restraint (SIMU) and rigid body 
restraint (RIGU). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0507P)²+1.2434P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_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 4075 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, 
 Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(2)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         9613
_refine_ls_number_parameters     670
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.035
_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_
_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
B1_1 B 0.2255(2) 0.50147(12) 0.69190(9) 0.0223(5) Uani 1 1 d . . . . .
H1_1 H 0.210(3) 0.5518(13) 0.7045(10) 0.034 Uiso 1 1 d . U . . .
H2_1 H 0.290(3) 0.4745(13) 0.7300(10) 0.034 Uiso 1 1 d . U . . .
C2_1 C 0.3487(2) 0.49211(10) 0.65052(8) 0.0223(4) Uani 1 1 d . . . . .
B3_1 B 0.4192(2) 0.47337(11) 0.70393(9) 0.0238(5) Uani 1 1 d . . . . .
S4_1 S 0.48732(5) 0.38360(2) 0.70801(2) 0.02349(11) Uani 1 1 d . . . . .
C5_1 C 0.4696(2) 0.36835(9) 0.64353(8) 0.0223(4) Uani 1 1 d . . . . .
C6_1 C 0.5536(2) 0.33623(9) 0.60956(8) 0.0226(4) Uani 1 1 d . . . . .
C7_1 C 0.5206(2) 0.35847(10) 0.55771(8) 0.0233(4) Uani 1 1 d . . . . .
C8_1 C 0.4176(2) 0.40611(10) 0.55388(8) 0.0237(4) Uani 1 1 d . . . . .
P9_1 P 0.33059(5) 0.41350(2) 0.61456(2) 0.02192(11) Uani 1 1 d . . . . .
C1_2 C 0.0768(2) 0.46248(10) 0.69080(8) 0.0218(4) Uani 1 1 d . . . . .
N2_2 N -0.03093(18) 0.48033(8) 0.66153(7) 0.0233(4) Uani 1 1 d . . . . .
C3_2 C -0.1617(2) 0.44259(11) 0.67250(8) 0.0266(4) Uani 1 1 d . . . . .
H3A_2 H -0.196810 0.419377 0.642216 0.032 Uiso 1 1 calc R U . . .
H3B_2 H -0.237218 0.471877 0.685580 0.032 Uiso 1 1 calc R U . . .
C4_2 C -0.1122(2) 0.39342(11) 0.71254(9) 0.0280(4) Uani 1 1 d . . . . .
H4A_2 H -0.167904 0.398140 0.743832 0.034 Uiso 1 1 calc R U . . .
H4B_2 H -0.119729 0.347232 0.700387 0.034 Uiso 1 1 calc R U . . .
N5_2 N 0.03767(17) 0.41269(9) 0.72045(6) 0.0229(3) Uani 1 1 d . . . . .
C1_3 C -0.0322(2) 0.53483(10) 0.62680(8) 0.0232(4) Uani 1 1 d . . . . .
C2_3 C -0.0208(2) 0.52134(11) 0.57532(8) 0.0254(4) Uani 1 1 d . . . . .
C3_3 C -0.0191(2) 0.57493(11) 0.54257(8) 0.0278(4) Uani 1 1 d . . . . .
H3_3 H -0.009201 0.566965 0.507591 0.033 Uiso 1 1 calc R U . . .
C4_3 C -0.0316(2) 0.63979(11) 0.55941(9) 0.0292(5) Uani 1 1 d . . . . .
C5_3 C -0.0493(2) 0.65079(11) 0.61041(9) 0.0291(5) Uani 1 1 d . . . . .
H5_3 H -0.060072 0.694915 0.622147 0.035 Uiso 1 1 calc R U . . .
C6_3 C -0.0517(2) 0.59896(10) 0.64495(8) 0.0259(4) Uani 1 1 d . . . . .
C7_3 C -0.0157(3) 0.45151(11) 0.55538(9) 0.0306(5) Uani 1 1 d . . . . .
H7A_3 H -0.111798 0.433293 0.554140 0.046 Uiso 1 1 calc R U . . .
H7B_3 H 0.043084 0.424174 0.577523 0.046 Uiso 1 1 calc R U . . .
H7C_3 H 0.025006 0.451669 0.521530 0.046 Uiso 1 1 calc R U . . .
C8_3 C -0.0274(3) 0.69660(12) 0.52239(10) 0.0416(6) Uani 1 1 d . . . . .
H8A_3 H -0.053260 0.737779 0.539553 0.062 Uiso 1 1 calc R U . . .
H8B_3 H -0.094501 0.688092 0.495088 0.062 Uiso 1 1 calc R U . . .
H8C_3 H 0.068412 0.700728 0.508572 0.062 Uiso 1 1 calc R U . . .
C9_3 C -0.0777(3) 0.61290(12) 0.69985(9) 0.0325(5) Uani 1 1 d . . . . .
H9A_3 H -0.162440 0.588983 0.710953 0.049 Uiso 1 1 calc R U . . .
H9B_3 H -0.091837 0.660537 0.704717 0.049 Uiso 1 1 calc R U . . .
H9C_3 H 0.004110 0.598225 0.719545 0.049 Uiso 1 1 calc R U . . .
C1_4 C 0.1138(2) 0.38485(11) 0.76227(8) 0.0257(4) Uani 1 1 d . . . . .
C2_4 C 0.1166(2) 0.42013(12) 0.80738(9) 0.0315(5) Uani 1 1 d . . . . .
C3_4 C 0.1802(3) 0.39022(13) 0.84845(9) 0.0384(5) Uani 1 1 d . . . . .
H3_4 H 0.183646 0.413555 0.879398 0.046 Uiso 1 1 calc R U . . .
C4_4 C 0.2392(3) 0.32698(13) 0.84585(9) 0.0381(6) Uani 1 1 d . . . . .
C5_4 C 0.2349(3) 0.29401(12) 0.80071(9) 0.0330(5) Uani 1 1 d . . . . .
H5_4 H 0.275883 0.251159 0.798414 0.040 Uiso 1 1 calc R U . . .
C6_4 C 0.1719(2) 0.32182(10) 0.75797(8) 0.0279(4) Uani 1 1 d . . . . .
C7_4 C 0.0520(3) 0.48847(13) 0.81204(10) 0.0411(6) Uani 1 1 d . . . . .
H7A_4 H 0.109403 0.520318 0.793164 0.062 Uiso 1 1 calc R U . . .
H7B_4 H 0.049260 0.501442 0.847490 0.062 Uiso 1 1 calc R U . . .
H7C_4 H -0.044464 0.487872 0.798494 0.062 Uiso 1 1 calc R U . . .
C8_4 C 0.3032(3) 0.29570(15) 0.89206(11) 0.0514(7) Uani 1 1 d . . . . .
H8A_4 H 0.316247 0.248159 0.886333 0.077 Uiso 1 1 calc R U . . .
H8B_4 H 0.239903 0.302402 0.920767 0.077 Uiso 1 1 calc R U . . .
H8C_4 H 0.395153 0.316231 0.899083 0.077 Uiso 1 1 calc R U . . .
C9_4 C 0.1700(3) 0.28375(11) 0.70957(9) 0.0334(5) Uani 1 1 d . . . . .
H9A_4 H 0.105202 0.246073 0.712662 0.050 Uiso 1 1 calc R U . . .
H9B_4 H 0.265557 0.267593 0.702116 0.050 Uiso 1 1 calc R U . . .
H9C_4 H 0.137954 0.312735 0.682333 0.050 Uiso 1 1 calc R U . . .
C1_5 C 0.4063(2) 0.54874(10) 0.62013(8) 0.0227(4) Uani 1 1 d . . . . .
C2_5 C 0.3247(2) 0.60443(10) 0.60845(8) 0.0261(4) Uani 1 1 d . . . . .
H2_5 H 0.231186 0.608114 0.621306 0.031 Uiso 1 1 calc R U . . .
C3_5 C 0.3790(3) 0.65441(11) 0.57823(9) 0.0313(5) Uani 1 1 d . . . . .
H3_5 H 0.322302 0.691905 0.570531 0.038 Uiso 1 1 calc R U . . .
C4_5 C 0.5150(3) 0.65004(11) 0.55927(9) 0.0335(5) Uani 1 1 d . . . . .
H4_5 H 0.551372 0.684053 0.538293 0.040 Uiso 1 1 calc R U . . .
C5_5 C 0.5980(3) 0.59533(12) 0.57121(9) 0.0327(5) Uani 1 1 d . . . . .
H5_5 H 0.691837 0.592165 0.558606 0.039 Uiso 1 1 calc R U . . .
C6_5 C 0.5441(2) 0.54545(11) 0.60142(8) 0.0270(4) Uani 1 1 d . . . . .
H6_5 H 0.601888 0.508458 0.609515 0.032 Uiso 1 1 calc R U . . .
C1_6 C 0.5082(2) 0.52481(10) 0.73740(8) 0.0251(4) Uani 1 1 d . . . . .
C2_6 C 0.5020(2) 0.59325(11) 0.73038(8) 0.0289(4) Uani 1 1 d . . . . .
H2_6 H 0.446584 0.610517 0.703648 0.035 Uiso 1 1 calc R U . . .
C3_6 C 0.5748(3) 0.63674(12) 0.76144(9) 0.0329(5) Uani 1 1 d . . . . .
H3_6 H 0.569703 0.683027 0.755372 0.039 Uiso 1 1 calc R U . . .
C4_6 C 0.6547(3) 0.61322(12) 0.80110(8) 0.0343(5) Uani 1 1 d . . . . .
H4_6 H 0.702744 0.643141 0.822717 0.041 Uiso 1 1 calc R U . . .
C5_6 C 0.6639(3) 0.54593(12) 0.80896(9) 0.0362(5) Uani 1 1 d . . . . .
H5_6 H 0.719481 0.529160 0.835842 0.043 Uiso 1 1 calc R U . . .
C6_6 C 0.5915(2) 0.50248(12) 0.77734(9) 0.0316(5) Uani 1 1 d . . . . .
H6_6 H 0.599069 0.456212 0.783153 0.038 Uiso 1 1 calc R U . . .
C1_7 C 0.6648(2) 0.28890(10) 0.62470(7) 0.0235(4) Uani 1 1 d . . . . .
C2_7 C 0.6375(2) 0.24711(11) 0.66573(8) 0.0279(5) Uani 1 1 d . . . . .
H2_7 H 0.547506 0.249056 0.681633 0.033 Uiso 1 1 calc R U . . .
C3_7 C 0.7381(3) 0.20311(12) 0.68367(9) 0.0321(5) Uani 1 1 d . . . . .
H3_7 H 0.716922 0.175616 0.711617 0.039 Uiso 1 1 calc R U . . .
C4_7 C 0.8692(3) 0.19925(11) 0.66092(9) 0.0323(5) Uani 1 1 d . . . . .
H4_7 H 0.938480 0.169085 0.672980 0.039 Uiso 1 1 calc R U . . .
C5_7 C 0.8987(2) 0.24000(11) 0.62016(9) 0.0300(5) Uani 1 1 d . . . . .
H5_7 H 0.988778 0.237548 0.604421 0.036 Uiso 1 1 calc R U . . .
C6_7 C 0.7984(2) 0.28413(10) 0.60217(8) 0.0263(4) Uani 1 1 d . . . . .
H6_7 H 0.820578 0.311473 0.574230 0.032 Uiso 1 1 calc R U . . .
C1_8 C 0.6001(2) 0.33321(11) 0.51326(8) 0.0255(4) Uani 1 1 d . . . . .
C2_8 C 0.6106(3) 0.26593(11) 0.50220(8) 0.0307(5) Uani 1 1 d . . . . .
H2_8 H 0.562271 0.234481 0.522452 0.037 Uiso 1 1 calc R U . . .
C3_8 C 0.6913(3) 0.24469(13) 0.46171(9) 0.0384(6) Uani 1 1 d . . . . .
H3_8 H 0.696719 0.198771 0.454229 0.046 Uiso 1 1 calc R U . . .
C4_8 C 0.7636(3) 0.28941(15) 0.43228(9) 0.0415(6) Uani 1 1 d . . . . .
H4_8 H 0.820058 0.274303 0.405074 0.050 Uiso 1 1 calc R U . . .
C5_8 C 0.7536(3) 0.35663(15) 0.44248(9) 0.0403(6) Uani 1 1 d . . . . .
H5_8 H 0.802822 0.387701 0.422171 0.048 Uiso 1 1 calc R U . . .
C6_8 C 0.6716(3) 0.37830(12) 0.48244(8) 0.0325(5) Uani 1 1 d . . . . .
H6_8 H 0.663786 0.424392 0.488975 0.039 Uiso 1 1 calc R U . . .
C1_9 C 0.3488(2) 0.42980(11) 0.50704(8) 0.0260(4) Uani 1 1 d . . . . .
C2_9 C 0.3074(2) 0.38568(11) 0.46938(8) 0.0299(5) Uani 1 1 d . . . . .
H2_9 H 0.333190 0.340347 0.471957 0.036 Uiso 1 1 calc R U . . .
C3_9 C 0.2294(3) 0.40689(13) 0.42836(9) 0.0355(5) Uani 1 1 d . . . . .
H3_9 H 0.199793 0.375842 0.403709 0.043 Uiso 1 1 calc R U . . .
C4_9 C 0.1944(3) 0.47307(12) 0.42311(9) 0.0368(5) Uani 1 1 d . . . . .
H4_9 H 0.141113 0.487720 0.394962 0.044 Uiso 1 1 calc R U . . .
C5_9 C 0.2383(3) 0.51781(12) 0.45960(9) 0.0339(5) Uani 1 1 d . . . . .
H5_9 H 0.216372 0.563468 0.455969 0.041 Uiso 1 1 calc R U . . .
C6_9 C 0.3136(3) 0.49653(11) 0.50118(8) 0.0304(5) Uani 1 1 d . . . . .
H6_9 H 0.341621 0.527657 0.526007 0.036 Uiso 1 1 calc R U . . .
C1_10 C 0.7503(4) 0.32054(18) 0.85129(15) 0.0541(12) Uani 0.5 1 d G U P A 1
C2_10 C 0.6283(4) 0.3588(2) 0.85841(17) 0.0599(14) Uani 0.5 1 d G U P A 1
H2_10 H 0.547476 0.351705 0.837876 0.072 Uiso 0.5 1 calc R U P A 1
C3_10 C 0.6255(5) 0.4075(2) 0.8958(2) 0.0608(14) Uani 0.5 1 d G U P A 1
H3_10 H 0.542756 0.433500 0.900604 0.073 Uiso 0.5 1 calc R U P A 1
C4_10 C 0.7447(6) 0.4180(2) 0.92603(19) 0.0590(13) Uani 0.5 1 d G U P A 1
H4_10 H 0.742757 0.451061 0.951391 0.071 Uiso 0.5 1 calc R U P A 1
C5_10 C 0.8666(5) 0.3797(3) 0.9189(2) 0.0555(13) Uani 0.5 1 d G U P A 1
H5_10 H 0.947492 0.386834 0.939442 0.067 Uiso 0.5 1 calc R U P A 1
C6_10 C 0.8695(4) 0.3310(2) 0.8815(2) 0.0589(14) Uani 0.5 1 d G U P A 1
H6_10 H 0.952217 0.305041 0.876709 0.071 Uiso 0.5 1 calc R U P A 1
C7_10 C 0.7534(7) 0.2676(3) 0.8107(2) 0.0692(19) Uani 0.5 1 d G U P A 1
H7A_10 H 0.851516 0.259495 0.800490 0.104 Uiso 0.5 1 calc R U P A 1
H7B_10 H 0.698432 0.282680 0.781649 0.104 Uiso 0.5 1 calc R U P A 1
H7C_10 H 0.712094 0.226614 0.823831 0.104 Uiso 0.5 1 calc R U P A 1
C1_101 C 0.7099(4) 0.33383(18) 0.86111(14) 0.0571(13) Uani 0.5 1 d G U P B 2
C2_101 C 0.6270(4) 0.3889(2) 0.87362(17) 0.0553(13) Uani 0.5 1 d G U P B 2
H2_101 H 0.540590 0.396844 0.856386 0.066 Uiso 0.5 1 calc R U P B 2
C3_101 C 0.6714(5) 0.4322(2) 0.91153(18) 0.0557(13) Uani 0.5 1 d G U P B 2
H3_101 H 0.615188 0.469510 0.920019 0.067 Uiso 0.5 1 calc R U P B 2
C4_101 C 0.7988(5) 0.4204(2) 0.93693(17) 0.0554(13) Uani 0.5 1 d G U P B 2
H4_101 H 0.828938 0.449784 0.962654 0.066 Uiso 0.5 1 calc R U P B 2
C5_101 C 0.8817(5) 0.3654(3) 0.9244(2) 0.0571(14) Uani 0.5 1 d G U P B 2
H5_101 H 0.968100 0.357395 0.941648 0.069 Uiso 0.5 1 calc R U P B 2
C6_101 C 0.8372(4) 0.3221(2) 0.8865(2) 0.0562(13) Uani 0.5 1 d G U P B 2
H6_101 H 0.893498 0.284724 0.878016 0.067 Uiso 0.5 1 calc R U P B 2
C7_101 C 0.6617(7) 0.2868(2) 0.81995(19) 0.0665(17) Uani 0.5 1 d G U P B 2
H7A_101 H 0.585269 0.307516 0.800605 0.100 Uiso 0.5 1 calc R U P B 2
H7B_101 H 0.627140 0.245645 0.835080 0.100 Uiso 0.5 1 calc R U P B 2
H7C_101 H 0.741435 0.277006 0.797628 0.100 Uiso 0.5 1 calc R U P B 2


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
B1_1 C1_2 1.610(3) . ?
B1_1 C2_1 1.613(3) . ?
B1_1 B3_1 1.942(3) . ?
C2_1 C1_5 1.503(3) . ?
C2_1 B3_1 1.615(3) . ?
C2_1 P9_1 1.862(2) . ?
B3_1 C1_6 1.606(3) . ?
B3_1 S4_1 1.927(2) . ?
S4_1 C5_1 1.752(2) . ?
C5_1 C6_1 1.367(3) . ?
C5_1 P9_1 1.775(2) . ?
C6_1 C1_7 1.476(3) . ?
C6_1 C7_1 1.485(3) . ?
C7_1 C8_1 1.372(3) . ?
C7_1 C1_8 1.491(3) . ?
C8_1 C1_9 1.486(3) . ?
C8_1 P9_1 1.819(2) . ?
C1_2 N5_2 1.331(3) . ?
C1_2 N2_2 1.332(3) . ?
N2_2 C1_3 1.438(3) . ?
N2_2 C3_2 1.480(3) . ?
C3_2 C4_2 1.530(3) . ?
C4_2 N5_2 1.483(3) . ?
N5_2 C1_4 1.440(3) . ?
C1_3 C6_3 1.395(3) . ?
C1_3 C2_3 1.402(3) . ?
C2_3 C3_3 1.390(3) . ?
C2_3 C7_3 1.508(3) . ?
C3_3 C4_3 1.390(3) . ?
C4_3 C5_3 1.386(3) . ?
C4_3 C8_3 1.513(3) . ?
C5_3 C6_3 1.394(3) . ?
C6_3 C9_3 1.509(3) . ?
C1_4 C6_4 1.391(3) . ?
C1_4 C2_4 1.397(3) . ?
C2_4 C3_4 1.386(3) . ?
C2_4 C7_4 1.514(3) . ?
C3_4 C4_4 1.395(4) . ?
C4_4 C5_4 1.375(4) . ?
C4_4 C8_4 1.510(3) . ?
C5_4 C6_4 1.402(3) . ?
C6_4 C9_4 1.501(3) . ?
C1_5 C6_5 1.395(3) . ?
C1_5 C2_5 1.399(3) . ?
C2_5 C3_5 1.389(3) . ?
C3_5 C4_5 1.382(4) . ?
C4_5 C5_5 1.392(4) . ?
C5_5 C6_5 1.386(3) . ?
C1_6 C2_6 1.396(3) . ?
C1_6 C6_6 1.398(3) . ?
C2_6 C3_6 1.389(3) . ?
C3_6 C4_6 1.382(4) . ?
C4_6 C5_6 1.378(4) . ?
C5_6 C6_6 1.395(3) . ?
C1_7 C6_7 1.401(3) . ?
C1_7 C2_7 1.405(3) . ?
C2_7 C3_7 1.386(3) . ?
C3_7 C4_7 1.380(3) . ?
C4_7 C5_7 1.390(3) . ?
C5_7 C6_7 1.386(3) . ?
C1_8 C2_8 1.394(3) . ?
C1_8 C6_8 1.400(3) . ?
C2_8 C3_8 1.388(3) . ?
C3_8 C4_8 1.377(4) . ?
C4_8 C5_8 1.388(4) . ?
C5_8 C6_8 1.387(3) . ?
C1_9 C6_9 1.397(3) . ?
C1_9 C2_9 1.397(3) . ?
C2_9 C3_9 1.385(3) . ?
C3_9 C4_9 1.384(3) . ?
C4_9 C5_9 1.390(3) . ?
C5_9 C6_9 1.384(3) . ?
C1_10 C6_10 1.4000 . ?
C1_10 C2_10 1.4000 . ?
C1_10 C7_10 1.5200 . ?
C2_10 C3_10 1.3999 . ?
C3_10 C4_10 1.4000 . ?
C4_10 C5_10 1.4000 . ?
C5_10 C6_10 1.4000 . ?
C1_101 C2_101 1.4000 . ?
C1_101 C6_101 1.4000 . ?
C1_101 C7_101 1.5200 . ?
C2_101 C3_101 1.4000 . ?
C3_101 C4_101 1.4000 . ?
C4_101 C5_101 1.4000 . ?
C5_101 C6_101 1.4000 . ?

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_2 B1_1 C2_1 124.00(18) . . ?
C1_2 B1_1 B3_1 132.96(17) . . ?
C2_1 B1_1 B3_1 53.07(12) . . ?
C1_5 C2_1 B1_1 122.66(17) . . ?
C1_5 C2_1 B3_1 120.21(18) . . ?
B1_1 C2_1 B3_1 73.94(15) . . ?
C1_5 C2_1 P9_1 113.90(14) . . ?
B1_1 C2_1 P9_1 112.64(14) . . ?
B3_1 C2_1 P9_1 106.91(14) . . ?
C1_6 B3_1 C2_1 123.56(18) . . ?
C1_6 B3_1 S4_1 113.73(15) . . ?
C2_1 B3_1 S4_1 114.06(15) . . ?
C1_6 B3_1 B1_1 113.29(16) . . ?
C2_1 B3_1 B1_1 52.99(12) . . ?
S4_1 B3_1 B1_1 126.79(14) . . ?
C5_1 S4_1 B3_1 94.49(10) . . ?
C6_1 C5_1 S4_1 132.57(17) . . ?
C6_1 C5_1 P9_1 112.67(16) . . ?
S4_1 C5_1 P9_1 113.97(11) . . ?
C5_1 C6_1 C1_7 122.64(19) . . ?
C5_1 C6_1 C7_1 110.49(18) . . ?
C1_7 C6_1 C7_1 126.81(18) . . ?
C8_1 C7_1 C6_1 115.47(18) . . ?
C8_1 C7_1 C1_8 122.51(19) . . ?
C6_1 C7_1 C1_8 121.93(18) . . ?
C7_1 C8_1 C1_9 126.76(18) . . ?
C7_1 C8_1 P9_1 108.16(15) . . ?
C1_9 C8_1 P9_1 121.46(15) . . ?
C5_1 P9_1 C8_1 90.57(10) . . ?
C5_1 P9_1 C2_1 98.43(9) . . ?
C8_1 P9_1 C2_1 119.04(9) . . ?
N5_2 C1_2 N2_2 109.86(18) . . ?
N5_2 C1_2 B1_1 126.95(18) . . ?
N2_2 C1_2 B1_1 122.99(18) . . ?
C1_2 N2_2 C1_3 126.17(18) . . ?
C1_2 N2_2 C3_2 112.49(16) . . ?
C1_3 N2_2 C3_2 120.96(17) . . ?
N2_2 C3_2 C4_2 102.54(17) . . ?
N5_2 C4_2 C3_2 102.71(16) . . ?
C1_2 N5_2 C1_4 127.97(18) . . ?
C1_2 N5_2 C4_2 112.28(17) . . ?
C1_4 N5_2 C4_2 118.94(16) . . ?
C6_3 C1_3 C2_3 121.98(19) . . ?
C6_3 C1_3 N2_2 119.28(18) . . ?
C2_3 C1_3 N2_2 118.66(19) . . ?
C3_3 C2_3 C1_3 117.6(2) . . ?
C3_3 C2_3 C7_3 120.48(19) . . ?
C1_3 C2_3 C7_3 121.91(19) . . ?
C4_3 C3_3 C2_3 122.1(2) . . ?
C5_3 C4_3 C3_3 118.5(2) . . ?
C5_3 C4_3 C8_3 121.3(2) . . ?
C3_3 C4_3 C8_3 120.2(2) . . ?
C4_3 C5_3 C6_3 121.9(2) . . ?
C5_3 C6_3 C1_3 117.8(2) . . ?
C5_3 C6_3 C9_3 120.1(2) . . ?
C1_3 C6_3 C9_3 122.04(19) . . ?
C6_4 C1_4 C2_4 122.0(2) . . ?
C6_4 C1_4 N5_2 119.38(19) . . ?
C2_4 C1_4 N5_2 118.4(2) . . ?
C3_4 C2_4 C1_4 117.7(2) . . ?
C3_4 C2_4 C7_4 120.5(2) . . ?
C1_4 C2_4 C7_4 121.8(2) . . ?
C2_4 C3_4 C4_4 122.2(2) . . ?
C5_4 C4_4 C3_4 118.4(2) . . ?
C5_4 C4_4 C8_4 121.4(2) . . ?
C3_4 C4_4 C8_4 120.2(2) . . ?
C4_4 C5_4 C6_4 121.9(2) . . ?
C1_4 C6_4 C5_4 117.9(2) . . ?
C1_4 C6_4 C9_4 122.3(2) . . ?
C5_4 C6_4 C9_4 119.8(2) . . ?
C6_5 C1_5 C2_5 118.2(2) . . ?
C6_5 C1_5 C2_1 119.59(19) . . ?
C2_5 C1_5 C2_1 122.16(19) . . ?
C3_5 C2_5 C1_5 120.6(2) . . ?
C4_5 C3_5 C2_5 120.5(2) . . ?
C3_5 C4_5 C5_5 119.4(2) . . ?
C6_5 C5_5 C4_5 120.2(2) . . ?
C5_5 C6_5 C1_5 121.0(2) . . ?
C2_6 C1_6 C6_6 116.4(2) . . ?
C2_6 C1_6 B3_1 122.97(19) . . ?
C6_6 C1_6 B3_1 120.54(19) . . ?
C3_6 C2_6 C1_6 121.7(2) . . ?
C4_6 C3_6 C2_6 120.5(2) . . ?
C5_6 C4_6 C3_6 119.3(2) . . ?
C4_6 C5_6 C6_6 119.8(2) . . ?
C5_6 C6_6 C1_6 122.2(2) . . ?
C6_7 C1_7 C2_7 117.2(2) . . ?
C6_7 C1_7 C6_1 124.63(19) . . ?
C2_7 C1_7 C6_1 118.11(19) . . ?
C3_7 C2_7 C1_7 121.8(2) . . ?
C4_7 C3_7 C2_7 120.0(2) . . ?
C3_7 C4_7 C5_7 119.3(2) . . ?
C6_7 C5_7 C4_7 120.9(2) . . ?
C5_7 C6_7 C1_7 120.8(2) . . ?
C2_8 C1_8 C6_8 118.4(2) . . ?
C2_8 C1_8 C7_1 122.5(2) . . ?
C6_8 C1_8 C7_1 119.04(19) . . ?
C3_8 C2_8 C1_8 120.3(2) . . ?
C4_8 C3_8 C2_8 120.8(2) . . ?
C3_8 C4_8 C5_8 119.8(2) . . ?
C6_8 C5_8 C4_8 119.8(2) . . ?
C5_8 C6_8 C1_8 120.9(2) . . ?
C6_9 C1_9 C2_9 117.9(2) . . ?
C6_9 C1_9 C8_1 120.58(19) . . ?
C2_9 C1_9 C8_1 121.29(19) . . ?
C3_9 C2_9 C1_9 121.2(2) . . ?
C4_9 C3_9 C2_9 120.4(2) . . ?
C3_9 C4_9 C5_9 119.1(2) . . ?
C6_9 C5_9 C4_9 120.7(2) . . ?
C5_9 C6_9 C1_9 120.7(2) . . ?
C6_10 C1_10 C2_10 120.0 . . ?
C6_10 C1_10 C7_10 120.0 . . ?
C2_10 C1_10 C7_10 120.0 . . ?
C3_10 C2_10 C1_10 120.0 . . ?
C2_10 C3_10 C4_10 120.0 . . ?
C5_10 C4_10 C3_10 120.0 . . ?
C6_10 C5_10 C4_10 120.0 . . ?
C5_10 C6_10 C1_10 120.0 . . ?
C2_101 C1_101 C6_101 120.0 . . ?
C2_101 C1_101 C7_101 120.0 . . ?
C6_101 C1_101 C7_101 120.0 . . ?
C3_101 C2_101 C1_101 120.0 . . ?
C2_101 C3_101 C4_101 120.0 . . ?
C5_101 C4_101 C3_101 120.0 . . ?
C4_101 C5_101 C6_101 120.0 . . ?
C5_101 C6_101 C1_101 120.0 . . ?

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
C1_2 B1_1 C2_1 C1_5 122.6(2) . . . . ?
B3_1 B1_1 C2_1 C1_5 -115.9(2) . . . . ?
C1_2 B1_1 C2_1 B3_1 -121.4(2) . . . . ?
C1_2 B1_1 C2_1 P9_1 -19.4(3) . . . . ?
B3_1 B1_1 C2_1 P9_1 102.00(16) . . . . ?
C1_5 C2_1 B3_1 C1_6 23.4(3) . . . . ?
B1_1 C2_1 B3_1 C1_6 -95.4(2) . . . . ?
P9_1 C2_1 B3_1 C1_6 155.25(17) . . . . ?
C1_5 C2_1 B3_1 S4_1 -122.18(17) . . . . ?
B1_1 C2_1 B3_1 S4_1 118.99(16) . . . . ?
P9_1 C2_1 B3_1 S4_1 9.65(18) . . . . ?
C1_5 C2_1 B3_1 B1_1 118.8(2) . . . . ?
P9_1 C2_1 B3_1 B1_1 -109.34(15) . . . . ?
B3_1 S4_1 C5_1 C6_1 138.5(2) . . . . ?
B3_1 S4_1 C5_1 P9_1 -30.28(13) . . . . ?
S4_1 C5_1 C6_1 C1_7 19.0(3) . . . . ?
P9_1 C5_1 C6_1 C1_7 -172.13(15) . . . . ?
S4_1 C5_1 C6_1 C7_1 -158.32(17) . . . . ?
P9_1 C5_1 C6_1 C7_1 10.6(2) . . . . ?
C5_1 C6_1 C7_1 C8_1 1.0(3) . . . . ?
C1_7 C6_1 C7_1 C8_1 -176.10(19) . . . . ?
C5_1 C6_1 C7_1 C1_8 177.82(19) . . . . ?
C1_7 C6_1 C7_1 C1_8 0.7(3) . . . . ?
C6_1 C7_1 C8_1 C1_9 -170.1(2) . . . . ?
C1_8 C7_1 C8_1 C1_9 13.1(3) . . . . ?
C6_1 C7_1 C8_1 P9_1 -11.5(2) . . . . ?
C1_8 C7_1 C8_1 P9_1 171.69(17) . . . . ?
C6_1 C5_1 P9_1 C8_1 -14.62(16) . . . . ?
S4_1 C5_1 P9_1 C8_1 156.47(12) . . . . ?
C6_1 C5_1 P9_1 C2_1 -134.11(15) . . . . ?
S4_1 C5_1 P9_1 C2_1 36.98(13) . . . . ?
C7_1 C8_1 P9_1 C5_1 14.43(16) . . . . ?
C1_9 C8_1 P9_1 C5_1 174.34(18) . . . . ?
C7_1 C8_1 P9_1 C2_1 114.41(15) . . . . ?
C1_9 C8_1 P9_1 C2_1 -85.68(19) . . . . ?
C1_5 C2_1 P9_1 C5_1 109.23(16) . . . . ?
B1_1 C2_1 P9_1 C5_1 -105.26(16) . . . . ?
B3_1 C2_1 P9_1 C5_1 -26.00(15) . . . . ?
C1_5 C2_1 P9_1 C8_1 13.85(19) . . . . ?
B1_1 C2_1 P9_1 C8_1 159.36(14) . . . . ?
B3_1 C2_1 P9_1 C8_1 -121.38(14) . . . . ?
C2_1 B1_1 C1_2 N5_2 105.8(3) . . . . ?
B3_1 B1_1 C1_2 N5_2 37.1(3) . . . . ?
C2_1 B1_1 C1_2 N2_2 -79.9(3) . . . . ?
B3_1 B1_1 C1_2 N2_2 -148.7(2) . . . . ?
N5_2 C1_2 N2_2 C1_3 175.92(19) . . . . ?
B1_1 C1_2 N2_2 C1_3 0.8(3) . . . . ?
N5_2 C1_2 N2_2 C3_2 3.1(2) . . . . ?
B1_1 C1_2 N2_2 C3_2 -172.03(18) . . . . ?
C1_2 N2_2 C3_2 C4_2 -3.7(2) . . . . ?
C1_3 N2_2 C3_2 C4_2 -177.01(18) . . . . ?
N2_2 C3_2 C4_2 N5_2 2.8(2) . . . . ?
N2_2 C1_2 N5_2 C1_4 -170.4(2) . . . . ?
B1_1 C1_2 N5_2 C1_4 4.5(3) . . . . ?
N2_2 C1_2 N5_2 C4_2 -1.0(2) . . . . ?
B1_1 C1_2 N5_2 C4_2 173.90(19) . . . . ?
C3_2 C4_2 N5_2 C1_2 -1.4(2) . . . . ?
C3_2 C4_2 N5_2 C1_4 169.13(18) . . . . ?
C1_2 N2_2 C1_3 C6_3 -78.6(3) . . . . ?
C3_2 N2_2 C1_3 C6_3 93.7(2) . . . . ?
C1_2 N2_2 C1_3 C2_3 104.6(2) . . . . ?
C3_2 N2_2 C1_3 C2_3 -83.1(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 4.6(3) . . . . ?
N2_2 C1_3 C2_3 C3_3 -178.62(19) . . . . ?
C6_3 C1_3 C2_3 C7_3 -173.2(2) . . . . ?
N2_2 C1_3 C2_3 C7_3 3.5(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 -1.5(3) . . . . ?
C7_3 C2_3 C3_3 C4_3 176.4(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.5(3) . . . . ?
C2_3 C3_3 C4_3 C8_3 179.2(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.5(3) . . . . ?
C8_3 C4_3 C5_3 C6_3 -179.2(2) . . . . ?
C4_3 C5_3 C6_3 C1_3 1.5(3) . . . . ?
C4_3 C5_3 C6_3 C9_3 -177.3(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 -4.7(3) . . . . ?
N2_2 C1_3 C6_3 C5_3 178.64(19) . . . . ?
C2_3 C1_3 C6_3 C9_3 174.1(2) . . . . ?
N2_2 C1_3 C6_3 C9_3 -2.6(3) . . . . ?
C1_2 N5_2 C1_4 C6_4 -109.7(3) . . . . ?
C4_2 N5_2 C1_4 C6_4 81.5(3) . . . . ?
C1_2 N5_2 C1_4 C2_4 75.5(3) . . . . ?
C4_2 N5_2 C1_4 C2_4 -93.3(2) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.1(3) . . . . ?
N5_2 C1_4 C2_4 C3_4 174.7(2) . . . . ?
C6_4 C1_4 C2_4 C7_4 -179.4(2) . . . . ?
N5_2 C1_4 C2_4 C7_4 -4.7(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.4(4) . . . . ?
C7_4 C2_4 C3_4 C4_4 179.1(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.7(4) . . . . ?
C2_4 C3_4 C4_4 C8_4 -178.1(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.8(4) . . . . ?
C8_4 C4_4 C5_4 C6_4 178.1(2) . . . . ?
C2_4 C1_4 C6_4 C5_4 -0.1(3) . . . . ?
N5_2 C1_4 C6_4 C5_4 -174.75(19) . . . . ?
C2_4 C1_4 C6_4 C9_4 -179.7(2) . . . . ?
N5_2 C1_4 C6_4 C9_4 5.7(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.5(4) . . . . ?
C4_4 C5_4 C6_4 C9_4 -180.0(2) . . . . ?
B1_1 C2_1 C1_5 C6_5 153.6(2) . . . . ?
B3_1 C2_1 C1_5 C6_5 64.0(3) . . . . ?
P9_1 C2_1 C1_5 C6_5 -64.8(2) . . . . ?
B1_1 C2_1 C1_5 C2_5 -28.4(3) . . . . ?
B3_1 C2_1 C1_5 C2_5 -118.0(2) . . . . ?
P9_1 C2_1 C1_5 C2_5 113.23(19) . . . . ?
C6_5 C1_5 C2_5 C3_5 1.2(3) . . . . ?
C2_1 C1_5 C2_5 C3_5 -176.9(2) . . . . ?
C1_5 C2_5 C3_5 C4_5 -0.2(3) . . . . ?
C2_5 C3_5 C4_5 C5_5 -0.8(3) . . . . ?
C3_5 C4_5 C5_5 C6_5 0.6(3) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.4(3) . . . . ?
C2_5 C1_5 C6_5 C5_5 -1.3(3) . . . . ?
C2_1 C1_5 C6_5 C5_5 176.8(2) . . . . ?
C2_1 B3_1 C1_6 C2_6 17.2(3) . . . . ?
S4_1 B3_1 C1_6 C2_6 162.89(17) . . . . ?
B1_1 B3_1 C1_6 C2_6 -42.7(3) . . . . ?
C2_1 B3_1 C1_6 C6_6 -166.1(2) . . . . ?
S4_1 B3_1 C1_6 C6_6 -20.4(3) . . . . ?
B1_1 B3_1 C1_6 C6_6 134.0(2) . . . . ?
C6_6 C1_6 C2_6 C3_6 0.0(3) . . . . ?
B3_1 C1_6 C2_6 C3_6 176.8(2) . . . . ?
C1_6 C2_6 C3_6 C4_6 -1.0(4) . . . . ?
C2_6 C3_6 C4_6 C5_6 1.4(4) . . . . ?
C3_6 C4_6 C5_6 C6_6 -0.8(4) . . . . ?
C4_6 C5_6 C6_6 C1_6 -0.2(4) . . . . ?
C2_6 C1_6 C6_6 C5_6 0.6(3) . . . . ?
B3_1 C1_6 C6_6 C5_6 -176.3(2) . . . . ?
C5_1 C6_1 C1_7 C6_7 -140.2(2) . . . . ?
C7_1 C6_1 C1_7 C6_7 36.6(3) . . . . ?
C5_1 C6_1 C1_7 C2_7 37.4(3) . . . . ?
C7_1 C6_1 C1_7 C2_7 -145.8(2) . . . . ?
C6_7 C1_7 C2_7 C3_7 0.4(3) . . . . ?
C6_1 C1_7 C2_7 C3_7 -177.4(2) . . . . ?
C1_7 C2_7 C3_7 C4_7 -0.4(4) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.2(3) . . . . ?
C3_7 C4_7 C5_7 C6_7 -0.1(3) . . . . ?
C4_7 C5_7 C6_7 C1_7 0.1(3) . . . . ?
C2_7 C1_7 C6_7 C5_7 -0.3(3) . . . . ?
C6_1 C1_7 C6_7 C5_7 177.3(2) . . . . ?
C8_1 C7_1 C1_8 C2_8 -127.2(2) . . . . ?
C6_1 C7_1 C1_8 C2_8 56.3(3) . . . . ?
C8_1 C7_1 C1_8 C6_8 55.4(3) . . . . ?
C6_1 C7_1 C1_8 C6_8 -121.2(2) . . . . ?
C6_8 C1_8 C2_8 C3_8 0.5(3) . . . . ?
C7_1 C1_8 C2_8 C3_8 -177.0(2) . . . . ?
C1_8 C2_8 C3_8 C4_8 0.8(4) . . . . ?
C2_8 C3_8 C4_8 C5_8 -1.3(4) . . . . ?
C3_8 C4_8 C5_8 C6_8 0.4(4) . . . . ?
C4_8 C5_8 C6_8 C1_8 1.0(4) . . . . ?
C2_8 C1_8 C6_8 C5_8 -1.4(3) . . . . ?
C7_1 C1_8 C6_8 C5_8 176.1(2) . . . . ?
C7_1 C8_1 C1_9 C6_9 -142.8(2) . . . . ?
P9_1 C8_1 C1_9 C6_9 61.3(3) . . . . ?
C7_1 C8_1 C1_9 C2_9 42.3(3) . . . . ?
P9_1 C8_1 C1_9 C2_9 -113.7(2) . . . . ?
C6_9 C1_9 C2_9 C3_9 -2.3(3) . . . . ?
C8_1 C1_9 C2_9 C3_9 172.8(2) . . . . ?
C1_9 C2_9 C3_9 C4_9 2.0(4) . . . . ?
C2_9 C3_9 C4_9 C5_9 -0.2(4) . . . . ?
C3_9 C4_9 C5_9 C6_9 -1.3(4) . . . . ?
C4_9 C5_9 C6_9 C1_9 0.9(4) . . . . ?
C2_9 C1_9 C6_9 C5_9 0.9(3) . . . . ?
C8_1 C1_9 C6_9 C5_9 -174.2(2) . . . . ?
C6_10 C1_10 C2_10 C3_10 0.0 . . . . ?
C7_10 C1_10 C2_10 C3_10 180.0 . . . . ?
C1_10 C2_10 C3_10 C4_10 0.0 . . . . ?
C2_10 C3_10 C4_10 C5_10 0.0 . . . . ?
C3_10 C4_10 C5_10 C6_10 0.0 . . . . ?
C4_10 C5_10 C6_10 C1_10 0.0 . . . . ?
C2_10 C1_10 C6_10 C5_10 0.0 . . . . ?
C7_10 C1_10 C6_10 C5_10 180.0 . . . . ?
C6_101 C1_101 C2_101 C3_101 0.0 . . . . ?
C7_101 C1_101 C2_101 C3_101 180.0 . . . . ?
C1_101 C2_101 C3_101 C4_101 0.0 . . . . ?
C2_101 C3_101 C4_101 C5_101 0.0 . . . . ?
C3_101 C4_101 C5_101 C6_101 0.0 . . . . ?
C4_101 C5_101 C6_101 C1_101 0.0 . . . . ?
C2_101 C1_101 C6_101 C5_101 0.0 . . . . ?
C7_101 C1_101 C6_101 C5_101 180.0 . . . . ?


_chemical_name_systematic        5
_chemical_name_common            (SIMes)BH2C(Ph)B(Ph)S(C4PPh3)
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
