# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2360675'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;University of Wurzburg
Germany
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4t (K.Radacki, 2005-23)'
_audit_creation_date             2024-03-06
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C26 H19 B, 1.5(C6 H6)'
_chemical_formula_sum            'C35 H28 B'
_chemical_formula_weight         459.38
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'
_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, -z'
'x-1/2, -y, z-1/2'


_cell_length_a                   18.3373(4)
_cell_length_b                   6.01900(10)
_cell_length_c                   24.2331(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.751(2)
_cell_angle_gamma                90
_cell_volume                     2586.51(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7480
_cell_measurement_theta_min      2.6880
_cell_measurement_theta_max      73.5100

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.858
_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_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 -1 -2 0.0812
0 1 2 0.0788
1 2 -2 0.0741
-1 1 2 0.0783
-1 1 0 0.0807
1 -1 0 0.0936
1 -1 -2 0.0824
0 0 1 0.0612
0 0 -1 0.0338
1 0 0 0.0762
-2 0 1 0.0537
-1 0 -1 0.0206
1 0 1 0.0656
-2 -1 2 0.0703
2 1 -2 0.0753

_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.957
_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     29.00 104.00   0.50    0.16    --   72.20-132.00-130.00  150
  2  ω     84.00 109.00   0.50    0.66    --   77.10-132.00-130.00   50
  3  ω     23.00  98.00   0.50    0.16    --   65.63-132.00-130.00  150
  4  ω     27.00 102.00   0.50    0.16    --   65.63-139.00  54.00  150
  5  ω     53.00 114.00   0.50    0.66    --   77.10-139.00  54.00  122
  6  ω     26.00  95.00   0.50    0.16    --   65.63-126.00 -30.00  138
  7  ω     22.00  95.00   0.50    0.16    --   65.63-126.00  90.00  146
  8  ω     65.00  93.00   0.50    0.16    --   65.63-126.00 150.00   56
  9  ω     79.00 105.00   0.50    0.66    --   77.10-126.00 120.00   52
 10  ω     70.00 104.00   0.50    0.66    --   77.10-126.00 150.00   68
 11  ω     35.00  61.00   0.50    0.66    --   77.10-126.00 150.00   52
 12  ω     25.00  51.00   0.50    0.16    --   65.63-126.00 150.00   52
 13  ω     47.00 104.00   0.50    0.66    --   77.10-126.00   0.00  114
 14  ω     50.00  76.00   0.50    0.66    --   77.10-126.00-120.00   52
 15  ω     49.00 106.00   0.50    0.66    --   77.10-126.00-180.00  114
 16  ω     77.00 103.00   0.50    0.66    --   77.10-126.00-120.00   52
 17  ω     81.00 106.00   0.50    0.66    --   77.10-126.00 -60.00   50
 18  ω     70.00 106.00   0.50    0.66    --   77.10-126.00  60.00   72
 19  ω     76.00 102.00   0.50    0.66    --   77.10 139.00 114.00   52
 20  ω     61.00  86.00   0.50    0.16    --   52.00  64.00  52.45   50
 21  ω   -101.00 -24.00   0.50    0.16    --  -65.08 139.00 114.00  154
 22  ω   -112.00 -38.00   0.50    0.66    --  -75.66 139.00 114.00  148
 23  ω    -57.00 -32.00   0.50    0.66    --  -75.66 126.00  30.00   50
 24  ω    -99.00 -67.00   0.50    0.66    --  -75.66 126.00  30.00   64
 25  ω   -106.00 -31.00   0.50    0.16    --  -73.69 132.00 -61.00  150
 26  ω   -108.00 -33.00   0.50    0.66    --  -75.66 132.00 -61.00  150
 27  ω    -97.00 -22.00   0.50    0.16    --  -65.08 132.00 -61.00  150
 28  ω   -104.00 -45.00   0.50    0.66    --  -75.66 126.00-150.00  118
 29  ω   -102.00 -76.00   0.50    0.66    --  -77.32 117.00-105.39   52
 30  ω   -120.00 -48.00   0.50    0.66    --  -75.66 -15.00 -60.00  144
 31  ω   -100.00 -75.00   0.50    0.16    --  -64.00 -74.00-135.61   50
 32  ω    -83.00 -52.00   0.50    0.16    --  -48.00 -76.00 -68.36   62
 33  ω   -107.00 -76.00   0.50    0.16    --  -72.00 -75.00  42.94   62
 34  ω   -112.00 -85.00   0.50    0.66    --  -77.32 -78.00  80.39   54
 35  ω   -112.00 -86.00   0.50    0.16    --  -72.00 -64.00  93.21   52
 36  ω    -91.00 -64.00   0.50    0.16    --  -60.00 -76.00 135.59   54
 37  ω   -113.00 -88.00   0.50    0.16    --  -72.00 -63.00 121.18   50
 38  ω    -69.00 -44.00   0.50    0.16    --  -36.00 -69.00  59.11   50
 39  ω   -115.00 -90.00   0.50    0.66    --  -77.32 -70.00 -69.15   50
 40  ω   -112.00 -80.00   0.50    0.16    --  -68.00 -52.00 -71.20   64
 41  ω    -91.00 -60.00   0.50    0.16    --  -52.00 -65.00-119.16   62
 42  ω   -119.00 -92.00   0.50    0.66    --  -77.32 -48.00-171.32   54
 43  ω   -116.00 -87.00   0.50    0.16    --  -72.00 -41.00-168.14   58
 44  ω   -114.00 -89.00   0.50    0.16    --  -72.00 -59.00-108.49   50
 45  ω   -116.00 -91.00   0.50    0.66    --  -77.32 -40.00-149.40   50
 46  ω   -121.00 -92.00   0.50    0.66    --  -77.32 -40.00  26.96   58
 47  ω   -123.00 -98.00   0.50    0.66    --  -77.32 -43.00  77.04   50
 48  ω   -106.00 -80.00   0.50    0.16    --  -64.00 -48.00 108.82   52
 49  ω   -115.00 -90.00   0.50    0.66    --  -77.32 -42.00 130.62   50
 50  ω   -124.00 -95.00   0.50    0.66    --  -77.32 -39.00 102.59   58
 51  ω   -124.00 -92.00   0.50    0.66    --  -77.32 -25.00 -84.43   64
 52  ω   -117.00 -69.00   0.50    0.16    --  -73.69-132.00-130.00   96
 53  ω   -115.00 -65.00   0.50    0.16    --  -73.69-139.00  54.00  100
 54  ω   -115.00 -90.00   0.50    0.66    --  -75.66-139.00  54.00   50
 55  ω   -118.00 -93.00   0.50    0.66    --  -75.66-132.00-130.00   50
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0863520000
_diffrn_orient_matrix_UB_12      0.0259854000
_diffrn_orient_matrix_UB_13      0.0139104000
_diffrn_orient_matrix_UB_21      -0.0088974000
_diffrn_orient_matrix_UB_22      0.2545154000
_diffrn_orient_matrix_UB_23      -0.0027894000
_diffrn_orient_matrix_UB_31      0.0035930000
_diffrn_orient_matrix_UB_32      0.0052622000
_diffrn_orient_matrix_UB_33      0.0641716000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            46041
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.715
_diffrn_reflns_theta_max         73.967
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5149
_reflns_number_gt                3443
_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 1.171.41.112a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'"
_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          
;
 All solvent molecules were refinde isotropic, one solvent molecule (benzene) was disordered.
 The displacement parameters of all atoms of the disordered benzene group 
 were restrained to the same value with similarity restraint SIMU.
 The geometry of the solvent molecule (benzene) was fitted to idealized structure
 using AFIX 66.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0976P)²+0.7089P] 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         5149
_refine_ls_number_parameters     281
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1858
_refine_ls_wR_factor_gt          0.1623
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.060
_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
C1_1 C 0.60398(13) 0.5807(4) 0.36052(9) 0.0319(5) Uani 1 1 d . . . . .
B1_1 B 0.64274(15) 0.4189(4) 0.32661(10) 0.0323(6) Uani 1 1 d . . . . .
C2_1 C 0.65897(13) 0.7072(4) 0.39588(9) 0.0331(5) Uani 1 1 d . . . . .
C3_1 C 0.73556(13) 0.6470(4) 0.38863(9) 0.0329(5) Uani 1 1 d . . . . .
C11_1 C 0.50310(14) 0.1133(4) 0.20393(9) 0.0392(6) Uani 1 1 d . . . . .
H11_1 H 0.454628 0.137132 0.178989 0.047 Uiso 1 1 calc R U . . .
C12_1 C 0.54330(14) -0.0776(4) 0.19896(10) 0.0415(6) Uani 1 1 d . . . . .
H12_1 H 0.522271 -0.184695 0.170565 0.050 Uiso 1 1 calc R U . . .
C13_1 C 0.61413(14) -0.1128(4) 0.23534(10) 0.0396(6) Uani 1 1 d . . . . .
H13_1 H 0.641145 -0.245128 0.232465 0.047 Uiso 1 1 calc R U . . .
C14_1 C 0.64532(13) 0.0464(4) 0.27594(9) 0.0355(5) Uani 1 1 d . . . . .
H14_1 H 0.694313 0.022416 0.300071 0.043 Uiso 1 1 calc R U . . .
C15_1 C 0.52191(13) 0.6030(4) 0.35514(9) 0.0328(5) Uani 1 1 d . . . . .
C16_1 C 0.48393(13) 0.7986(4) 0.33445(9) 0.0363(5) Uani 1 1 d . . . . .
H16_1 H 0.511355 0.921026 0.325258 0.044 Uiso 1 1 calc R U . . .
C17_1 C 0.40657(14) 0.8169(5) 0.32711(10) 0.0404(6) Uani 1 1 d . . . . .
H17_1 H 0.381499 0.951244 0.312987 0.048 Uiso 1 1 calc R U . . .
C18_1 C 0.36586(14) 0.6398(5) 0.34033(10) 0.0431(6) Uani 1 1 d . . . . .
H18_1 H 0.312899 0.651977 0.335215 0.052 Uiso 1 1 calc R U . . .
C19_1 C 0.40296(14) 0.4449(5) 0.36106(10) 0.0430(6) Uani 1 1 d . . . . .
H19_1 H 0.375291 0.323650 0.370551 0.052 Uiso 1 1 calc R U . . .
C24_1 C 0.63305(17) 1.1920(5) 0.51837(10) 0.0491(7) Uani 1 1 d . . . . .
H24_1 H 0.627348 1.299630 0.545641 0.059 Uiso 1 1 calc R U . . .
C20_1 C 0.48023(14) 0.4251(4) 0.36809(10) 0.0389(6) Uani 1 1 d . . . . .
H20_1 H 0.504905 0.289715 0.381802 0.047 Uiso 1 1 calc R U . . .
C25_1 C 0.67835(16) 1.2372(5) 0.48202(10) 0.0469(6) Uani 1 1 d . . . . .
H25_1 H 0.703785 1.375751 0.484308 0.056 Uiso 1 1 calc R U . . .
C21_1 C 0.64927(13) 0.8768(4) 0.43782(9) 0.0337(5) Uani 1 1 d . . . . .
C26_1 C 0.68653(15) 1.0803(4) 0.44231(9) 0.0395(6) Uani 1 1 d . . . . .
H26_1 H 0.718090 1.111759 0.417700 0.047 Uiso 1 1 calc R U . . .
C22_1 C 0.60359(14) 0.8331(5) 0.47502(9) 0.0401(6) Uani 1 1 d . . . . .
H22_1 H 0.577679 0.695442 0.472824 0.048 Uiso 1 1 calc R U . . .
C23_1 C 0.59621(15) 0.9912(5) 0.51512(10) 0.0468(7) Uani 1 1 d . . . . .
H23_1 H 0.565533 0.960469 0.540424 0.056 Uiso 1 1 calc R U . . .
C4_1 C 0.80515(13) 0.7299(4) 0.41653(9) 0.0374(5) Uani 1 1 d . . . . .
H4_1 H 0.809400 0.840735 0.445075 0.045 Uiso 1 1 calc R U . . .
C5_1 C 0.86963(14) 0.6488(5) 0.40231(10) 0.0421(6) Uani 1 1 d . . . . .
H5_1 H 0.917775 0.707170 0.420823 0.051 Uiso 1 1 calc R U . . .
C6_1 C 0.86374(14) 0.4848(4) 0.36164(10) 0.0413(6) Uani 1 1 d . . . . .
H6_1 H 0.907804 0.430332 0.352408 0.050 Uiso 1 1 calc R U . . .
C7_1 C 0.79275(13) 0.3981(4) 0.33381(9) 0.0375(6) Uani 1 1 d . . . . .
H7_1 H 0.788895 0.285171 0.305825 0.045 Uiso 1 1 calc R U . . .
C8_1 C 0.72840(13) 0.4772(4) 0.34718(9) 0.0327(5) Uani 1 1 d . . . . .
C9_1 C 0.60655(13) 0.2418(4) 0.28237(9) 0.0326(5) Uani 1 1 d . . . . .
C10_1 C 0.53401(13) 0.2695(4) 0.24553(9) 0.0362(5) Uani 1 1 d . . . . .
H10_1 H 0.505601 0.398146 0.249248 0.043 Uiso 1 1 calc R U . . .
C1_2 C 1.00313(15) 0.1621(5) 0.46023(11) 0.0492(6) Uiso 1 1 d . . . . .
H1_2 H 1.005334 0.273281 0.432870 0.059 Uiso 1 1 calc R U . . .
C2_2 C 1.05526(15) -0.0076(5) 0.47073(11) 0.0463(6) Uiso 1 1 d . . . . .
H2_2 H 1.093386 -0.012855 0.450572 0.056 Uiso 1 1 calc R U . . .
C3_2 C 1.05250(15) -0.1705(5) 0.51040(11) 0.0481(6) Uiso 1 1 d . . . . .
H3_2 H 1.088517 -0.287292 0.517473 0.058 Uiso 1 1 calc R U . . .
C1_3 C 0.1851(2) 0.3222(6) 0.30496(10) 0.0505(11) Uiso 0.662(5) 1 d G U P A 1
H1_3 H 0.188090 0.292431 0.267114 0.061 Uiso 0.662(5) 1 calc R U P A 1
C2_3 C 0.14989(17) 0.5146(5) 0.31675(11) 0.0442(10) Uiso 0.662(5) 1 d G U P A 1
H2_3 H 0.128881 0.616289 0.286954 0.053 Uiso 0.662(5) 1 calc R U P A 1
C3_3 C 0.14545(18) 0.5582(4) 0.37213(15) 0.0484(10) Uiso 0.662(5) 1 d G U P A 1
H3_3 H 0.121412 0.689725 0.380181 0.058 Uiso 0.662(5) 1 calc R U P A 1
C4_3 C 0.17618(19) 0.4095(6) 0.41572(8) 0.0494(11) Uiso 0.662(5) 1 d G U P A 1
H4_3 H 0.173152 0.439302 0.453568 0.059 Uiso 0.662(5) 1 calc R U P A 1
C5_3 C 0.21136(17) 0.2171(6) 0.40393(14) 0.0475(10) Uiso 0.662(5) 1 d G U P A 1
H5_3 H 0.232361 0.115443 0.433729 0.057 Uiso 0.662(5) 1 calc R U P A 1
C6_3 C 0.21579(18) 0.1735(4) 0.34856(19) 0.0551(11) Uiso 0.662(5) 1 d G U P A 1
H6_3 H 0.239830 0.042004 0.340503 0.066 Uiso 0.662(5) 1 calc R U P A 1
C1_4 C 0.1696(4) 0.3829(11) 0.29778(15) 0.0455(19) Uiso 0.338(5) 1 d G U P A 2
H1_4 H 0.158453 0.406586 0.257738 0.055 Uiso 0.338(5) 1 calc R U P A 2
C2_4 C 0.1503(4) 0.5427(8) 0.3330(3) 0.051(2) Uiso 0.338(5) 1 d G U P A 2
H2_4 H 0.125887 0.675646 0.316963 0.062 Uiso 0.338(5) 1 calc R U P A 2
C3_4 C 0.1666(4) 0.5079(11) 0.3915(3) 0.064(2) Uiso 0.338(5) 1 d G U P A 2
H3_4 H 0.153395 0.617183 0.415580 0.077 Uiso 0.338(5) 1 calc R U P A 2
C4_4 C 0.2023(4) 0.3134(13) 0.41494(15) 0.0461(18) Uiso 0.338(5) 1 d G U P A 2
H4_4 H 0.213469 0.289660 0.454973 0.055 Uiso 0.338(5) 1 calc R U P A 2
C5_4 C 0.2216(3) 0.1536(8) 0.3798(3) 0.0404(18) Uiso 0.338(5) 1 d G U P A 2
H5_4 H 0.246036 0.020598 0.395749 0.048 Uiso 0.338(5) 1 calc R U P A 2
C6_4 C 0.2053(3) 0.1883(9) 0.3212(3) 0.0440(17) Uiso 0.338(5) 1 d G U P A 2
H6_4 H 0.218529 0.079057 0.297132 0.053 Uiso 0.338(5) 1 calc R U P A 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
C1_1 C2_1 1.375(3) . ?
C1_1 C15_1 1.483(3) . ?
C1_1 B1_1 1.558(3) . ?
B1_1 C9_1 1.537(3) . ?
B1_1 C8_1 1.562(3) . ?
C2_1 C21_1 1.483(3) . ?
C2_1 C3_1 1.503(3) . ?
C3_1 C4_1 1.377(3) . ?
C3_1 C8_1 1.416(3) . ?
C11_1 C12_1 1.387(4) . ?
C11_1 C10_1 1.390(3) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.388(4) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.388(3) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C9_1 1.403(3) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.394(3) . ?
C15_1 C20_1 1.397(3) . ?
C16_1 C17_1 1.388(3) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.385(4) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.385(4) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.388(3) . ?
C19_1 H19_1 0.9500 . ?
C24_1 C23_1 1.377(4) . ?
C24_1 C25_1 1.383(4) . ?
C24_1 H24_1 0.9500 . ?
C20_1 H20_1 0.9500 . ?
C25_1 C26_1 1.384(3) . ?
C25_1 H25_1 0.9500 . ?
C21_1 C26_1 1.393(3) . ?
C21_1 C22_1 1.403(3) . ?
C26_1 H26_1 0.9500 . ?
C22_1 C23_1 1.391(3) . ?
C22_1 H22_1 0.9500 . ?
C23_1 H23_1 0.9500 . ?
C4_1 C5_1 1.401(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.380(4) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.405(3) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.385(3) . ?
C7_1 H7_1 0.9500 . ?
C9_1 C10_1 1.410(3) . ?
C10_1 H10_1 0.9500 . ?
C1_2 C2_2 1.378(4) . ?
C1_2 C3_2 1.386(4) 3_756 ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.383(4) . ?
C2_2 H2_2 0.9500 . ?
C3_2 H3_2 0.9500 . ?
C1_3 C2_3 1.3900 . ?
C1_3 C6_3 1.3900 . ?
C1_3 H1_3 0.9500 . ?
C2_3 C3_3 1.3900 . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.3900 . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.3900 . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.3900 . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C2_4 1.3900 . ?
C1_4 C6_4 1.3900 . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.3900 . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.3900 . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.3900 . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.3900 . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 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
C2_1 C1_1 C15_1 124.9(2) . . ?
C2_1 C1_1 B1_1 108.3(2) . . ?
C15_1 C1_1 B1_1 126.8(2) . . ?
C9_1 B1_1 C1_1 128.9(2) . . ?
C9_1 B1_1 C8_1 126.8(2) . . ?
C1_1 B1_1 C8_1 104.36(19) . . ?
C1_1 C2_1 C21_1 127.7(2) . . ?
C1_1 C2_1 C3_1 110.65(19) . . ?
C21_1 C2_1 C3_1 121.6(2) . . ?
C4_1 C3_1 C8_1 121.1(2) . . ?
C4_1 C3_1 C2_1 129.2(2) . . ?
C8_1 C3_1 C2_1 109.6(2) . . ?
C12_1 C11_1 C10_1 119.7(2) . . ?
C12_1 C11_1 H11_1 120.1 . . ?
C10_1 C11_1 H11_1 120.1 . . ?
C11_1 C12_1 C13_1 120.2(2) . . ?
C11_1 C12_1 H12_1 119.9 . . ?
C13_1 C12_1 H12_1 119.9 . . ?
C12_1 C13_1 C14_1 119.7(2) . . ?
C12_1 C13_1 H13_1 120.2 . . ?
C14_1 C13_1 H13_1 120.2 . . ?
C13_1 C14_1 C9_1 121.9(2) . . ?
C13_1 C14_1 H14_1 119.1 . . ?
C9_1 C14_1 H14_1 119.1 . . ?
C16_1 C15_1 C20_1 118.4(2) . . ?
C16_1 C15_1 C1_1 120.7(2) . . ?
C20_1 C15_1 C1_1 120.8(2) . . ?
C17_1 C16_1 C15_1 120.9(2) . . ?
C17_1 C16_1 H16_1 119.6 . . ?
C15_1 C16_1 H16_1 119.6 . . ?
C18_1 C17_1 C16_1 120.2(2) . . ?
C18_1 C17_1 H17_1 119.9 . . ?
C16_1 C17_1 H17_1 119.9 . . ?
C17_1 C18_1 C19_1 119.5(2) . . ?
C17_1 C18_1 H18_1 120.3 . . ?
C19_1 C18_1 H18_1 120.3 . . ?
C18_1 C19_1 C20_1 120.6(2) . . ?
C18_1 C19_1 H19_1 119.7 . . ?
C20_1 C19_1 H19_1 119.7 . . ?
C23_1 C24_1 C25_1 120.1(2) . . ?
C23_1 C24_1 H24_1 119.9 . . ?
C25_1 C24_1 H24_1 119.9 . . ?
C19_1 C20_1 C15_1 120.4(2) . . ?
C19_1 C20_1 H20_1 119.8 . . ?
C15_1 C20_1 H20_1 119.8 . . ?
C24_1 C25_1 C26_1 119.8(3) . . ?
C24_1 C25_1 H25_1 120.1 . . ?
C26_1 C25_1 H25_1 120.1 . . ?
C26_1 C21_1 C22_1 118.4(2) . . ?
C26_1 C21_1 C2_1 121.11(19) . . ?
C22_1 C21_1 C2_1 120.5(2) . . ?
C25_1 C26_1 C21_1 121.1(2) . . ?
C25_1 C26_1 H26_1 119.4 . . ?
C21_1 C26_1 H26_1 119.4 . . ?
C23_1 C22_1 C21_1 120.1(2) . . ?
C23_1 C22_1 H22_1 120.0 . . ?
C21_1 C22_1 H22_1 120.0 . . ?
C24_1 C23_1 C22_1 120.5(2) . . ?
C24_1 C23_1 H23_1 119.8 . . ?
C22_1 C23_1 H23_1 119.8 . . ?
C3_1 C4_1 C5_1 119.2(2) . . ?
C3_1 C4_1 H4_1 120.4 . . ?
C5_1 C4_1 H4_1 120.4 . . ?
C6_1 C5_1 C4_1 120.5(2) . . ?
C6_1 C5_1 H5_1 119.8 . . ?
C4_1 C5_1 H5_1 119.8 . . ?
C5_1 C6_1 C7_1 120.2(2) . . ?
C5_1 C6_1 H6_1 119.9 . . ?
C7_1 C6_1 H6_1 119.9 . . ?
C8_1 C7_1 C6_1 120.0(2) . . ?
C8_1 C7_1 H7_1 120.0 . . ?
C6_1 C7_1 H7_1 120.0 . . ?
C7_1 C8_1 C3_1 118.9(2) . . ?
C7_1 C8_1 B1_1 134.1(2) . . ?
C3_1 C8_1 B1_1 107.02(19) . . ?
C14_1 C9_1 C10_1 116.9(2) . . ?
C14_1 C9_1 B1_1 121.2(2) . . ?
C10_1 C9_1 B1_1 122.0(2) . . ?
C11_1 C10_1 C9_1 121.6(2) . . ?
C11_1 C10_1 H10_1 119.2 . . ?
C9_1 C10_1 H10_1 119.2 . . ?
C2_2 C1_2 C3_2 119.9(3) . 3_756 ?
C2_2 C1_2 H1_2 120.0 . . ?
C3_2 C1_2 H1_2 120.0 3_756 . ?
C1_2 C2_2 C3_2 120.5(2) . . ?
C1_2 C2_2 H2_2 119.7 . . ?
C3_2 C2_2 H2_2 119.7 . . ?
C2_2 C3_2 C1_2 119.6(3) . 3_756 ?
C2_2 C3_2 H3_2 120.2 . . ?
C1_2 C3_2 H3_2 120.2 3_756 . ?
C2_3 C1_3 C6_3 120.0 . . ?
C2_3 C1_3 H1_3 120.0 . . ?
C6_3 C1_3 H1_3 120.0 . . ?
C3_3 C2_3 C1_3 120.0 . . ?
C3_3 C2_3 H2_3 120.0 . . ?
C1_3 C2_3 H2_3 120.0 . . ?
C2_3 C3_3 C4_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C3_3 C4_3 C5_3 120.0 . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C6_3 C5_3 C4_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 120.0 . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C1_3 C6_3 H6_3 120.0 . . ?
C2_4 C1_4 C6_4 120.0 . . ?
C2_4 C1_4 H1_4 120.0 . . ?
C6_4 C1_4 H1_4 120.0 . . ?
C1_4 C2_4 C3_4 120.0 . . ?
C1_4 C2_4 H2_4 120.0 . . ?
C3_4 C2_4 H2_4 120.0 . . ?
C4_4 C3_4 C2_4 120.0 . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C3_4 C4_4 C5_4 120.0 . . ?
C3_4 C4_4 H4_4 120.0 . . ?
C5_4 C4_4 H4_4 120.0 . . ?
C6_4 C5_4 C4_4 120.0 . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C5_4 C6_4 C1_4 120.0 . . ?
C5_4 C6_4 H6_4 120.0 . . ?
C1_4 C6_4 H6_4 120.0 . . ?

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
C2_1 C1_1 B1_1 C9_1 179.1(2) . . . . ?
C15_1 C1_1 B1_1 C9_1 -2.7(4) . . . . ?
C2_1 C1_1 B1_1 C8_1 -1.3(2) . . . . ?
C15_1 C1_1 B1_1 C8_1 176.9(2) . . . . ?
C15_1 C1_1 C2_1 C21_1 4.5(4) . . . . ?
B1_1 C1_1 C2_1 C21_1 -177.3(2) . . . . ?
C15_1 C1_1 C2_1 C3_1 -177.5(2) . . . . ?
B1_1 C1_1 C2_1 C3_1 0.8(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 -178.5(2) . . . . ?
C21_1 C2_1 C3_1 C4_1 -0.3(4) . . . . ?
C1_1 C2_1 C3_1 C8_1 0.1(3) . . . . ?
C21_1 C2_1 C3_1 C8_1 178.33(19) . . . . ?
C10_1 C11_1 C12_1 C13_1 0.0(3) . . . . ?
C11_1 C12_1 C13_1 C14_1 -1.4(4) . . . . ?
C12_1 C13_1 C14_1 C9_1 1.4(3) . . . . ?
C2_1 C1_1 C15_1 C16_1 63.5(3) . . . . ?
B1_1 C1_1 C15_1 C16_1 -114.5(3) . . . . ?
C2_1 C1_1 C15_1 C20_1 -119.6(3) . . . . ?
B1_1 C1_1 C15_1 C20_1 62.4(3) . . . . ?
C20_1 C15_1 C16_1 C17_1 0.3(3) . . . . ?
C1_1 C15_1 C16_1 C17_1 177.3(2) . . . . ?
C15_1 C16_1 C17_1 C18_1 0.0(3) . . . . ?
C16_1 C17_1 C18_1 C19_1 0.2(3) . . . . ?
C17_1 C18_1 C19_1 C20_1 -0.7(4) . . . . ?
C18_1 C19_1 C20_1 C15_1 1.0(3) . . . . ?
C16_1 C15_1 C20_1 C19_1 -0.8(3) . . . . ?
C1_1 C15_1 C20_1 C19_1 -177.8(2) . . . . ?
C23_1 C24_1 C25_1 C26_1 0.0(4) . . . . ?
C1_1 C2_1 C21_1 C26_1 -135.9(3) . . . . ?
C3_1 C2_1 C21_1 C26_1 46.2(3) . . . . ?
C1_1 C2_1 C21_1 C22_1 45.7(3) . . . . ?
C3_1 C2_1 C21_1 C22_1 -132.1(2) . . . . ?
C24_1 C25_1 C26_1 C21_1 0.6(4) . . . . ?
C22_1 C21_1 C26_1 C25_1 -0.7(4) . . . . ?
C2_1 C21_1 C26_1 C25_1 -179.0(2) . . . . ?
C26_1 C21_1 C22_1 C23_1 0.1(3) . . . . ?
C2_1 C21_1 C22_1 C23_1 178.5(2) . . . . ?
C25_1 C24_1 C23_1 C22_1 -0.6(4) . . . . ?
C21_1 C22_1 C23_1 C24_1 0.5(4) . . . . ?
C8_1 C3_1 C4_1 C5_1 1.9(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -179.6(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.2(4) . . . . ?
C4_1 C5_1 C6_1 C7_1 0.3(4) . . . . ?
C5_1 C6_1 C7_1 C8_1 0.0(4) . . . . ?
C6_1 C7_1 C8_1 C3_1 0.6(3) . . . . ?
C6_1 C7_1 C8_1 B1_1 -178.6(2) . . . . ?
C4_1 C3_1 C8_1 C7_1 -1.6(3) . . . . ?
C2_1 C3_1 C8_1 C7_1 179.6(2) . . . . ?
C4_1 C3_1 C8_1 B1_1 177.8(2) . . . . ?
C2_1 C3_1 C8_1 B1_1 -1.0(2) . . . . ?
C9_1 B1_1 C8_1 C7_1 0.2(4) . . . . ?
C1_1 B1_1 C8_1 C7_1 -179.4(2) . . . . ?
C9_1 B1_1 C8_1 C3_1 -179.0(2) . . . . ?
C1_1 B1_1 C8_1 C3_1 1.4(2) . . . . ?
C13_1 C14_1 C9_1 C10_1 0.0(3) . . . . ?
C13_1 C14_1 C9_1 B1_1 -178.5(2) . . . . ?
C1_1 B1_1 C9_1 C14_1 -148.8(2) . . . . ?
C8_1 B1_1 C9_1 C14_1 31.7(3) . . . . ?
C1_1 B1_1 C9_1 C10_1 32.7(3) . . . . ?
C8_1 B1_1 C9_1 C10_1 -146.7(2) . . . . ?
C12_1 C11_1 C10_1 C9_1 1.5(3) . . . . ?
C14_1 C9_1 C10_1 C11_1 -1.5(3) . . . . ?
B1_1 C9_1 C10_1 C11_1 177.0(2) . . . . ?
C3_2 C1_2 C2_2 C3_2 0.1(5) 3_756 . . . ?
C1_2 C2_2 C3_2 C1_2 -0.1(4) . . . 3_756 ?
C6_3 C1_3 C2_3 C3_3 0.0 . . . . ?
C1_3 C2_3 C3_3 C4_3 0.0 . . . . ?
C2_3 C3_3 C4_3 C5_3 0.0 . . . . ?
C3_3 C4_3 C5_3 C6_3 0.0 . . . . ?
C4_3 C5_3 C6_3 C1_3 0.0 . . . . ?
C2_3 C1_3 C6_3 C5_3 0.0 . . . . ?
C6_4 C1_4 C2_4 C3_4 0.0 . . . . ?
C1_4 C2_4 C3_4 C4_4 0.0 . . . . ?
C2_4 C3_4 C4_4 C5_4 0.0 . . . . ?
C3_4 C4_4 C5_4 C6_4 0.0 . . . . ?
C4_4 C5_4 C6_4 C1_4 0.0 . . . . ?
C2_4 C1_4 C6_4 C5_4 0.0 . . . . ?


####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2360680'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;University of Wurzburg
Germany
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;




_audit_creation_method           'CIF-fill 1.2y (K.Radacki, 2005-22)'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H30 B N'
_chemical_formula_sum            'C35 H30 B N'
_chemical_formula_weight         475.41

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'

_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                   13.2512(2)
_cell_length_b                   14.86320(10)
_cell_length_c                   14.8307(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.055(2)
_cell_angle_gamma                90
_cell_volume                     2687.68(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22096
_cell_measurement_theta_min      3.6040
_cell_measurement_theta_max      73.4760


_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       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    0.503
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020) 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 -2 1 0.0410
-1 2 -2 0.0188
-2 0 -1 0.0147
-2 1 -1 0.0096
1 0 0 0.0204
-1 0 0 0.0065
2 -1 0 0.0270
-2 1 0 0.0056
0 -2 1 0.0438
1 -1 0 0.0295
2 0 -1 0.0346
1 1 -1 0.0259
-2 0 1 0.0288
1 -2 0 0.0319
0 2 1 0.0120
0 -2 -1 0.0338
-1 -2 0 0.0308
1 2 0 0.0010
0 -1 2 0.0461
0 1 -2 0.0344

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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   -103.00 -68.00   0.50    5.77    --  -54.00 -50.00 172.94   70
   2  ω   -103.00 -68.00   0.50    5.77    --  -54.00 -48.00-135.67   70
   3  ω   -107.00 -72.00   0.50    5.77    --  -58.00 -49.00 -93.01   70
   4  ω     16.00  66.00   0.50    5.77    --   58.61 -95.00  60.00  100
   5  ω   -111.00 -76.00   0.50    5.77    --  -62.00 -50.00  77.96   70
   6  ω   -117.00 -83.00   0.50    5.77    --  -70.00 -55.00  16.16   68
   7  ω   -124.00 -87.00   0.50    5.77    --  -74.00 -44.00 -52.61   74
   8  ω   -125.00 -91.00   0.50    5.77    --  -79.50 -61.00 178.56   68
   9  ω   -124.00 -94.00   0.50    5.77    --  -79.50 -64.00 155.14   60
  10  ω   -105.00 -33.00   0.50    5.77    --  -79.50 135.00  36.34  144
  11  ω   -126.00 -92.00   0.50    5.77    --  -79.50 -57.00-128.87   68
  12  ω   -128.00 -95.00   0.50    5.77    --  -79.50-117.00 132.94   66
  13  ω     46.00 133.00   0.50    5.77    --   82.31  15.00-150.00  174
  14  ω     46.00 133.00   0.50    5.77    --   82.31  15.00  30.00  174
  15  ω     34.00  97.00   0.50    5.77    --   82.31-112.00-150.00  126
  16  ω     40.00  90.00   0.50    5.77    --   82.31 -95.00 -30.00  100
  17  ω     40.00  90.00   0.50    5.77    --   82.31 -95.00  30.00  100
  18  ω     34.00  97.00   0.50    5.77    --   82.31-112.00  30.00  126
  19  ω     34.00  97.00   0.50    5.77    --   82.31-112.00  60.00  126
  20  ω     34.00  97.00   0.50    5.77    --   82.31-112.00 150.00  126
  21  ω     38.00 105.00   0.50    5.77    --   85.25-134.00 145.81  134
  22  ω     44.00  72.00   0.50    5.77    --   85.25 -73.00-159.00   56
  23  ω     39.00 107.00   0.50    5.77    --   85.25-138.00 -99.18  136
  24  ω     42.00  93.00   0.50    5.77    --   85.25 -97.00  56.06  102
  25  ω     39.00  95.00   0.50    5.77    --   85.25-108.00 -71.71  112
  26  ω     41.00  94.00   0.50    5.77    --   85.25-100.00   5.58  106
  27  ω     45.00  88.00   0.50    5.77    --   85.25 -88.00-147.03   86
  28  ω     44.00  90.00   0.50    5.77    --   85.25 -91.00-113.07   92
  29  ω     37.00 100.00   0.50    5.77    --   85.25-122.00 176.20  126
  30  ω     97.00 131.00   0.50    5.77    --   85.25  60.00  74.43   68
  31  ω     45.00  77.00   0.50    5.77    --   85.25 -76.00 -70.20   64
  32  ω     97.00 134.00   0.50    5.77    --   85.25 125.00-114.18   74
  33  ω     36.00  99.00   0.50    5.77    --   85.25-121.00 -46.53  126
  34  ω    101.00 130.00   0.50    5.77    --   85.25  65.00  15.09   58
  35  ω     99.00 134.00   0.50    5.77    --   85.25  49.00 156.44   70
  36  ω     30.00  60.00   0.50    5.77    --   18.00  59.00 127.21   60
  37  ω    -74.00 -39.00   0.50    5.77    --  -26.00 -51.00 -87.24   70
  38  ω   -107.00 -72.00   0.50    5.77    --  -58.00 -49.00  37.35   70
  39  ω   -120.00 -82.00   0.50    5.77    --  -70.00 -42.00-104.34   76
  40  ω   -121.00 -86.00   0.50    5.77    --  -74.00 -56.00  75.92   70
  41  ω   -121.00 -86.00   0.50    5.77    --  -74.00 -55.00 153.24   70
  42  ω   -121.00 -86.00   0.50    5.77    --  -74.00 -58.00   4.19   70
  43  ω   -124.00 -87.00   0.50    5.77    --  -74.00 -44.00 108.06   74
  44  ω   -124.00 -87.00   0.50    5.77    --  -74.00 -45.00 121.66   74
  45  ω   -120.00 -86.00   0.50    5.77    --  -74.00 -59.00 -10.73   68
  46  ω   -120.00 -86.00   0.50    5.77    --  -74.00 -60.00-139.88   68
  47  ω    -97.00 -28.00   0.50    5.77    --  -76.37 112.00 -90.00  138
  48  ω   -126.00 -91.00   0.50    5.77    --  -78.00 -52.00  35.50   70
  49  ω   -127.00 -91.00   0.50    5.77    --  -79.50 -56.00-159.82   72
  50  ω   -127.00 -87.00   0.50    5.77    --  -79.50-132.00 117.98   80
  51  ω   -127.00 -87.00   0.50    5.77    --  -79.50-132.00 163.39   80
  52  ω   -127.00 -89.00   0.50    5.77    --  -79.50-129.00 -87.02   76
  53  ω   -128.00 -94.00   0.50    5.77    --  -79.50-118.00-135.53   68
  54  ω   -127.00 -92.00   0.50    5.77    --  -79.50 -53.00 -62.50   70
  55  ω   -128.00 -94.00   0.50    5.77    --  -79.50-119.00-174.15   68
  56  ω    -98.00 -31.00   0.50    5.77    --  -79.50 121.00 114.95  134
  57  ω   -125.00 -90.00   0.50    5.77    --  -79.50 -62.00 116.47   70
  58  ω   -128.00 -95.00   0.50    5.77    --  -79.50-117.00 -65.36   66
  59  ω   -124.00 -92.00   0.50    5.77    --  -79.50 -63.00 -91.96   64
  60  ω   -128.00 -96.00   0.50    5.77    --  -79.50-115.00  44.04   64
  61  ω     34.00  97.00   0.50    5.77    --   82.31-112.00  90.00  126
  62  ω     46.00 133.00   0.50    5.77    --   82.31  15.00  90.00  174
  63  ω     46.00 133.00   0.50    5.77    --   82.31  15.00 -30.00  174
  64  ω     25.00  54.00   0.50    5.77    --   14.00  61.00-126.22   58
  65  ω     34.00  60.00   0.50    5.77    --   22.00  58.00  20.65   52
  66  ω     34.00  60.00   0.50    5.77    --   22.00  59.00 170.46   52
  67  ω     34.00  60.00   0.50    5.77    --   22.00  59.00  86.34   52
  68  ω   -124.00 -89.00   0.50    5.77    --  -78.00 -61.00-113.39   70
  69  ω   -125.00 -90.00   0.50    5.77    --  -79.50 -62.00 -75.63   70
  70  ω   -125.00 -91.00   0.50    5.77    --  -79.50 -60.00 -15.35   68

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            68531
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.625
_diffrn_reflns_theta_max         74.963
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5488
_reflns_number_gt                4403
_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 1.171.41.73a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.0557P)²+0.7343P] 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         5488
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.69177(13) 0.41090(10) 0.52369(11) 0.0316(3) Uani 1 1 d . . . . .
N2_1 N 0.74998(9) 0.37399(7) 0.61904(8) 0.0301(2) Uani 1 1 d . . . . .
C3_1 C 0.75056(10) 0.28124(8) 0.63895(9) 0.0296(3) Uani 1 1 d . . . . .
C4_1 C 0.68880(11) 0.22248(8) 0.56831(9) 0.0297(3) Uani 1 1 d . . . . .
C5_1 C 0.61795(10) 0.25308(9) 0.47096(9) 0.0300(3) Uani 1 1 d . . . . .
C6_1 C 0.54542(11) 0.19375(9) 0.40147(10) 0.0334(3) Uani 1 1 d . . . . .
H6_1 H 0.5430 0.1323 0.4180 0.040 Uiso 1 1 calc R U . . .
C7_1 C 0.47793(11) 0.22416(10) 0.30963(10) 0.0360(3) Uani 1 1 d . . . . .
H7_1 H 0.4291 0.1835 0.2637 0.043 Uiso 1 1 calc R U . . .
C8_1 C 0.48083(11) 0.31394(10) 0.28379(10) 0.0363(3) Uani 1 1 d . . . . .
H8_1 H 0.4344 0.3345 0.2204 0.044 Uiso 1 1 calc R U . . .
C9_1 C 0.55157(11) 0.37271(10) 0.35084(10) 0.0346(3) Uani 1 1 d . . . . .
H9_1 H 0.5537 0.4337 0.3326 0.042 Uiso 1 1 calc R U . . .
C10_1 C 0.62077(11) 0.34474(9) 0.44573(9) 0.0305(3) Uani 1 1 d . . . . .
C1_2 C 0.70015(11) 0.51400(9) 0.50095(10) 0.0320(3) Uani 1 1 d . . . . .
C2_2 C 0.74791(11) 0.53849(9) 0.43548(10) 0.0360(3) Uani 1 1 d . . . . .
H2_2 H 0.7766 0.4929 0.4073 0.043 Uiso 1 1 calc R U . . .
C3_2 C 0.75444(12) 0.62797(10) 0.41073(10) 0.0392(3) Uani 1 1 d . . . . .
H3_2 H 0.7883 0.6430 0.3669 0.047 Uiso 1 1 calc R U . . .
C4_2 C 0.71144(12) 0.69526(10) 0.45005(10) 0.0408(3) Uani 1 1 d . . . . .
H4_2 H 0.7158 0.7564 0.4334 0.049 Uiso 1 1 calc R U . . .
C5_2 C 0.66224(13) 0.67265(10) 0.51348(11) 0.0428(4) Uani 1 1 d . . . . .
H5_2 H 0.6315 0.7183 0.5397 0.051 Uiso 1 1 calc R U . . .
C6_2 C 0.65751(12) 0.58348(10) 0.53923(11) 0.0388(3) Uani 1 1 d . . . . .
H6_2 H 0.6245 0.5692 0.5839 0.047 Uiso 1 1 calc R U . . .
C1_3 C 0.82620(11) 0.24932(8) 0.73864(9) 0.0299(3) Uani 1 1 d . . . . .
C2_3 C 0.93266(12) 0.22484(10) 0.75413(11) 0.0413(3) Uani 1 1 d . . . . .
H2_3 H 0.9573 0.2306 0.7023 0.050 Uiso 1 1 calc R U . . .
C3_3 C 1.00402(13) 0.19194(11) 0.84464(11) 0.0455(4) Uani 1 1 d . . . . .
H3_3 H 1.0767 0.1753 0.8541 0.055 Uiso 1 1 calc R U . . .
C4_3 C 0.96944(12) 0.18347(9) 0.92015(10) 0.0372(3) Uani 1 1 d . . . . .
H4_3 H 1.0183 0.1616 0.9821 0.045 Uiso 1 1 calc R U . . .
C5_3 C 0.86364(12) 0.20677(10) 0.90580(10) 0.0379(3) Uani 1 1 d . . . . .
H5_3 H 0.8393 0.2004 0.9578 0.045 Uiso 1 1 calc R U . . .
C6_3 C 0.79226(11) 0.23961(10) 0.81561(10) 0.0359(3) Uani 1 1 d . . . . .
H6_3 H 0.7195 0.2556 0.8065 0.043 Uiso 1 1 calc R U . . .
C1_4 C 0.69324(10) 0.12370(9) 0.59012(9) 0.0303(3) Uani 1 1 d . . . . .
C2_4 C 0.64300(12) 0.08862(9) 0.64868(11) 0.0379(3) Uani 1 1 d . . . . .
H2_4 H 0.6052 0.1278 0.6755 0.045 Uiso 1 1 calc R U . . .
C3_4 C 0.64706(13) -0.00295(10) 0.66881(11) 0.0416(3) Uani 1 1 d . . . . .
H3_4 H 0.6124 -0.0258 0.7093 0.050 Uiso 1 1 calc R U . . .
C4_4 C 0.70123(13) -0.06069(9) 0.63023(11) 0.0396(3) Uani 1 1 d . . . . .
H4_4 H 0.7047 -0.1232 0.6445 0.048 Uiso 1 1 calc R U . . .
C5_4 C 0.75032(13) -0.02697(10) 0.57081(11) 0.0415(3) Uani 1 1 d . . . . .
H5_4 H 0.7874 -0.0665 0.5437 0.050 Uiso 1 1 calc R U . . .
C6_4 C 0.74586(12) 0.06466(9) 0.55023(11) 0.0382(3) Uani 1 1 d . . . . .
H6_4 H 0.7791 0.0870 0.5085 0.046 Uiso 1 1 calc R U . . .
C1_5 C 0.80357(11) 0.43405(8) 0.70126(9) 0.0308(3) Uani 1 1 d . . . . .
C2_5 C 0.90990(11) 0.46436(9) 0.72256(10) 0.0340(3) Uani 1 1 d . . . . .
C3_5 C 0.95575(12) 0.52396(9) 0.80110(10) 0.0381(3) Uani 1 1 d . . . . .
H3_5 H 1.0287 0.5445 0.8175 0.046 Uiso 1 1 calc R U . . .
C4_5 C 0.89830(13) 0.55419(9) 0.85590(11) 0.0386(3) Uani 1 1 d . . . . .
C5_5 C 0.79182(12) 0.52349(9) 0.83118(10) 0.0371(3) Uani 1 1 d . . . . .
H5_5 H 0.7512 0.5441 0.8676 0.045 Uiso 1 1 calc R U . . .
C6_5 C 0.74289(11) 0.46324(9) 0.75442(10) 0.0329(3) Uani 1 1 d . . . . .
C7_5 C 0.97436(12) 0.43753(11) 0.66281(11) 0.0417(3) Uani 1 1 d . . . . .
H7A_5 H 0.9498 0.4731 0.6024 0.063 Uiso 1 1 calc R U . . .
H7B_5 H 0.9627 0.3735 0.6463 0.063 Uiso 1 1 calc R U . . .
H7C_5 H 1.0526 0.4485 0.7008 0.063 Uiso 1 1 calc R U . . .
C8_5 C 0.95016(15) 0.61890(11) 0.93994(12) 0.0502(4) Uani 1 1 d . . . . .
H8A_5 H 1.0140 0.6475 0.9342 0.075 Uiso 1 1 calc R U . . .
H8B_5 H 0.9735 0.5861 1.0021 0.075 Uiso 1 1 calc R U . . .
H8C_5 H 0.8967 0.6651 0.9381 0.075 Uiso 1 1 calc R U . . .
C9_5 C 0.62645(12) 0.43283(10) 0.72802(11) 0.0401(3) Uani 1 1 d . . . . .
H9A_5 H 0.5806 0.4545 0.6623 0.060 Uiso 1 1 calc R U . . .
H9B_5 H 0.5990 0.4572 0.7755 0.060 Uiso 1 1 calc R U . . .
H9C_5 H 0.6240 0.3670 0.7291 0.060 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 N2_1 1.4287(18) . ?
B1_1 C10_1 1.529(2) . ?
B1_1 C1_2 1.582(2) . ?
N2_1 C3_1 1.4093(16) . ?
N2_1 C1_5 1.4526(16) . ?
C3_1 C4_1 1.3632(18) . ?
C3_1 C1_3 1.5016(17) . ?
C4_1 C5_1 1.4529(18) . ?
C4_1 C1_4 1.4996(17) . ?
C5_1 C6_1 1.4098(18) . ?
C5_1 C10_1 1.4172(18) . ?
C6_1 C7_1 1.3803(19) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.393(2) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.3786(19) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.4083(18) . ?
C9_1 H9_1 0.9500 . ?
C1_2 C2_2 1.399(2) . ?
C1_2 C6_2 1.400(2) . ?
C2_2 C3_2 1.391(2) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.388(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.380(2) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.387(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.3862(19) . ?
C1_3 C6_3 1.3886(19) . ?
C2_3 C3_3 1.393(2) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.372(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.377(2) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.3897(19) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C2_4 1.3864(19) . ?
C1_4 C6_4 1.3891(19) . ?
C2_4 C3_4 1.390(2) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.379(2) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.378(2) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.392(2) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C2_5 1.3927(19) . ?
C1_5 C6_5 1.3973(19) . ?
C2_5 C3_5 1.3986(19) . ?
C2_5 C7_5 1.506(2) . ?
C3_5 C4_5 1.388(2) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.389(2) . ?
C4_5 C8_5 1.510(2) . ?
C5_5 C6_5 1.3930(19) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C9_5 1.5051(19) . ?
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 . ?

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
N2_1 B1_1 C10_1 115.80(12) . . ?
N2_1 B1_1 C1_2 121.81(12) . . ?
C10_1 B1_1 C1_2 122.39(12) . . ?
C3_1 N2_1 B1_1 122.66(11) . . ?
C3_1 N2_1 C1_5 117.67(10) . . ?
B1_1 N2_1 C1_5 119.47(11) . . ?
C4_1 C3_1 N2_1 120.88(11) . . ?
C4_1 C3_1 C1_3 121.51(11) . . ?
N2_1 C3_1 C1_3 117.53(11) . . ?
C3_1 C4_1 C5_1 121.53(12) . . ?
C3_1 C4_1 C1_4 120.03(11) . . ?
C5_1 C4_1 C1_4 118.44(11) . . ?
C6_1 C5_1 C10_1 119.28(12) . . ?
C6_1 C5_1 C4_1 121.39(12) . . ?
C10_1 C5_1 C4_1 119.32(11) . . ?
C7_1 C6_1 C5_1 120.62(13) . . ?
C7_1 C6_1 H6_1 119.7 . . ?
C5_1 C6_1 H6_1 119.7 . . ?
C6_1 C7_1 C8_1 120.54(13) . . ?
C6_1 C7_1 H7_1 119.7 . . ?
C8_1 C7_1 H7_1 119.7 . . ?
C9_1 C8_1 C7_1 119.52(13) . . ?
C9_1 C8_1 H8_1 120.2 . . ?
C7_1 C8_1 H8_1 120.2 . . ?
C8_1 C9_1 C10_1 121.77(13) . . ?
C8_1 C9_1 H9_1 119.1 . . ?
C10_1 C9_1 H9_1 119.1 . . ?
C9_1 C10_1 C5_1 118.26(12) . . ?
C9_1 C10_1 B1_1 122.20(12) . . ?
C5_1 C10_1 B1_1 119.39(12) . . ?
C2_2 C1_2 C6_2 116.98(13) . . ?
C2_2 C1_2 B1_1 119.25(12) . . ?
C6_2 C1_2 B1_1 123.70(13) . . ?
C3_2 C2_2 C1_2 121.58(14) . . ?
C3_2 C2_2 H2_2 119.2 . . ?
C1_2 C2_2 H2_2 119.2 . . ?
C4_2 C3_2 C2_2 119.99(14) . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C5_2 C4_2 C3_2 119.50(13) . . ?
C5_2 C4_2 H4_2 120.2 . . ?
C3_2 C4_2 H4_2 120.2 . . ?
C4_2 C5_2 C6_2 120.31(14) . . ?
C4_2 C5_2 H5_2 119.8 . . ?
C6_2 C5_2 H5_2 119.8 . . ?
C5_2 C6_2 C1_2 121.61(14) . . ?
C5_2 C6_2 H6_2 119.2 . . ?
C1_2 C6_2 H6_2 119.2 . . ?
C2_3 C1_3 C6_3 118.20(12) . . ?
C2_3 C1_3 C3_1 119.33(12) . . ?
C6_3 C1_3 C3_1 122.41(12) . . ?
C1_3 C2_3 C3_3 120.97(14) . . ?
C1_3 C2_3 H2_3 119.5 . . ?
C3_3 C2_3 H2_3 119.5 . . ?
C4_3 C3_3 C2_3 120.08(14) . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C3_3 C4_3 C5_3 119.73(13) . . ?
C3_3 C4_3 H4_3 120.1 . . ?
C5_3 C4_3 H4_3 120.1 . . ?
C4_3 C5_3 C6_3 120.32(14) . . ?
C4_3 C5_3 H5_3 119.8 . . ?
C6_3 C5_3 H5_3 119.8 . . ?
C1_3 C6_3 C5_3 120.69(13) . . ?
C1_3 C6_3 H6_3 119.7 . . ?
C5_3 C6_3 H6_3 119.7 . . ?
C2_4 C1_4 C6_4 118.26(13) . . ?
C2_4 C1_4 C4_1 121.03(12) . . ?
C6_4 C1_4 C4_1 120.70(12) . . ?
C1_4 C2_4 C3_4 121.01(14) . . ?
C1_4 C2_4 H2_4 119.5 . . ?
C3_4 C2_4 H2_4 119.5 . . ?
C4_4 C3_4 C2_4 120.20(14) . . ?
C4_4 C3_4 H3_4 119.9 . . ?
C2_4 C3_4 H3_4 119.9 . . ?
C5_4 C4_4 C3_4 119.46(13) . . ?
C5_4 C4_4 H4_4 120.3 . . ?
C3_4 C4_4 H4_4 120.3 . . ?
C4_4 C5_4 C6_4 120.39(14) . . ?
C4_4 C5_4 H5_4 119.8 . . ?
C6_4 C5_4 H5_4 119.8 . . ?
C1_4 C6_4 C5_4 120.67(14) . . ?
C1_4 C6_4 H6_4 119.7 . . ?
C5_4 C6_4 H6_4 119.7 . . ?
C2_5 C1_5 C6_5 121.75(12) . . ?
C2_5 C1_5 N2_1 120.52(12) . . ?
C6_5 C1_5 N2_1 117.67(12) . . ?
C1_5 C2_5 C3_5 117.69(13) . . ?
C1_5 C2_5 C7_5 122.52(12) . . ?
C3_5 C2_5 C7_5 119.76(13) . . ?
C4_5 C3_5 C2_5 122.25(13) . . ?
C4_5 C3_5 H3_5 118.9 . . ?
C2_5 C3_5 H3_5 118.9 . . ?
C3_5 C4_5 C5_5 118.20(13) . . ?
C3_5 C4_5 C8_5 120.86(14) . . ?
C5_5 C4_5 C8_5 120.94(14) . . ?
C4_5 C5_5 C6_5 121.77(13) . . ?
C4_5 C5_5 H5_5 119.1 . . ?
C6_5 C5_5 H5_5 119.1 . . ?
C5_5 C6_5 C1_5 118.31(13) . . ?
C5_5 C6_5 C9_5 120.48(13) . . ?
C1_5 C6_5 C9_5 121.18(12) . . ?
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 . . ?

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
C10_1 B1_1 N2_1 C3_1 5.52(19) . . . . ?
C1_2 B1_1 N2_1 C3_1 -174.83(12) . . . . ?
C10_1 B1_1 N2_1 C1_5 -169.16(12) . . . . ?
C1_2 B1_1 N2_1 C1_5 10.49(19) . . . . ?
B1_1 N2_1 C3_1 C4_1 -4.4(2) . . . . ?
C1_5 N2_1 C3_1 C4_1 170.42(12) . . . . ?
B1_1 N2_1 C3_1 C1_3 172.30(12) . . . . ?
C1_5 N2_1 C3_1 C1_3 -12.93(17) . . . . ?
N2_1 C3_1 C4_1 C5_1 -1.7(2) . . . . ?
C1_3 C3_1 C4_1 C5_1 -178.22(12) . . . . ?
N2_1 C3_1 C4_1 C1_4 178.13(12) . . . . ?
C1_3 C3_1 C4_1 C1_4 1.6(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -173.07(13) . . . . ?
C1_4 C4_1 C5_1 C6_1 7.11(19) . . . . ?
C3_1 C4_1 C5_1 C10_1 6.1(2) . . . . ?
C1_4 C4_1 C5_1 C10_1 -173.72(12) . . . . ?
C10_1 C5_1 C6_1 C7_1 0.2(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 179.37(13) . . . . ?
C5_1 C6_1 C7_1 C8_1 0.4(2) . . . . ?
C6_1 C7_1 C8_1 C9_1 -0.2(2) . . . . ?
C7_1 C8_1 C9_1 C10_1 -0.6(2) . . . . ?
C8_1 C9_1 C10_1 C5_1 1.2(2) . . . . ?
C8_1 C9_1 C10_1 B1_1 -174.27(13) . . . . ?
C6_1 C5_1 C10_1 C9_1 -0.99(19) . . . . ?
C4_1 C5_1 C10_1 C9_1 179.82(12) . . . . ?
C6_1 C5_1 C10_1 B1_1 174.64(12) . . . . ?
C4_1 C5_1 C10_1 B1_1 -4.55(19) . . . . ?
N2_1 B1_1 C10_1 C9_1 174.47(12) . . . . ?
C1_2 B1_1 C10_1 C9_1 -5.2(2) . . . . ?
N2_1 B1_1 C10_1 C5_1 -0.98(19) . . . . ?
C1_2 B1_1 C10_1 C5_1 179.37(12) . . . . ?
N2_1 B1_1 C1_2 C2_2 115.03(15) . . . . ?
C10_1 B1_1 C1_2 C2_2 -65.34(18) . . . . ?
N2_1 B1_1 C1_2 C6_2 -68.13(19) . . . . ?
C10_1 B1_1 C1_2 C6_2 111.51(16) . . . . ?
C6_2 C1_2 C2_2 C3_2 1.0(2) . . . . ?
B1_1 C1_2 C2_2 C3_2 178.10(13) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.0(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.1(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 1.2(2) . . . . ?
C4_2 C5_2 C6_2 C1_2 -1.1(2) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0(2) . . . . ?
B1_1 C1_2 C6_2 C5_2 -176.87(14) . . . . ?
C4_1 C3_1 C1_3 C2_3 87.60(17) . . . . ?
N2_1 C3_1 C1_3 C2_3 -89.03(16) . . . . ?
C4_1 C3_1 C1_3 C6_3 -89.59(17) . . . . ?
N2_1 C3_1 C1_3 C6_3 93.78(15) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.4(2) . . . . ?
C3_1 C1_3 C2_3 C3_3 -177.74(13) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.1(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.6(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.6(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.4(2) . . . . ?
C3_1 C1_3 C6_3 C5_3 177.65(12) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.1(2) . . . . ?
C3_1 C4_1 C1_4 C2_4 73.77(17) . . . . ?
C5_1 C4_1 C1_4 C2_4 -106.40(15) . . . . ?
C3_1 C4_1 C1_4 C6_4 -107.69(16) . . . . ?
C5_1 C4_1 C1_4 C6_4 72.14(17) . . . . ?
C6_4 C1_4 C2_4 C3_4 1.4(2) . . . . ?
C4_1 C1_4 C2_4 C3_4 179.95(13) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.2(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.6(2) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.3(2) . . . . ?
C2_4 C1_4 C6_4 C5_4 -1.7(2) . . . . ?
C4_1 C1_4 C6_4 C5_4 179.75(13) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.8(2) . . . . ?
C3_1 N2_1 C1_5 C2_5 98.37(15) . . . . ?
B1_1 N2_1 C1_5 C2_5 -86.68(16) . . . . ?
C3_1 N2_1 C1_5 C6_5 -84.66(15) . . . . ?
B1_1 N2_1 C1_5 C6_5 90.28(15) . . . . ?
C6_5 C1_5 C2_5 C3_5 1.5(2) . . . . ?
N2_1 C1_5 C2_5 C3_5 178.32(12) . . . . ?
C6_5 C1_5 C2_5 C7_5 -176.68(13) . . . . ?
N2_1 C1_5 C2_5 C7_5 0.2(2) . . . . ?
C1_5 C2_5 C3_5 C4_5 -1.2(2) . . . . ?
C7_5 C2_5 C3_5 C4_5 177.03(14) . . . . ?
C2_5 C3_5 C4_5 C5_5 0.1(2) . . . . ?
C2_5 C3_5 C4_5 C8_5 -179.70(14) . . . . ?
C3_5 C4_5 C5_5 C6_5 0.7(2) . . . . ?
C8_5 C4_5 C5_5 C6_5 -179.48(14) . . . . ?
C4_5 C5_5 C6_5 C1_5 -0.4(2) . . . . ?
C4_5 C5_5 C6_5 C9_5 -178.64(13) . . . . ?
C2_5 C1_5 C6_5 C5_5 -0.7(2) . . . . ?
N2_1 C1_5 C6_5 C5_5 -177.65(12) . . . . ?
C2_5 C1_5 C6_5 C9_5 177.50(13) . . . . ?
N2_1 C1_5 C6_5 C9_5 0.58(18) . . . . ?

_refine_diff_density_max         0.197
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_1-Py
_database_code_depnum_ccdc_archive 'CCDC 2360678'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;University of Wurzburg
Germany
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4a (K.Radacki, 2005-23)'
_audit_creation_date             2023-04-13
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C31 H24 B N'
_chemical_formula_sum            'C31 H24 B N'
_chemical_formula_weight         421.32
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'


_cell_length_a                   13.62580(10)
_cell_length_b                   13.3900(2)
_cell_length_c                   12.53570(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.7320(10)
_cell_angle_gamma                90
_cell_volume                     2260.62(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13763
_cell_measurement_theta_min      3.5490
_cell_measurement_theta_max      73.9130

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59682
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) 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 -2 0.0917
-1 -1 1 0.0527
0 -1 0 0.0413
1 -2 -1 0.0616
-1 2 1 0.0426
-1 0 1 0.0520
1 0 -1 0.0991
2 1 1 0.1871
-1 1 -2 0.1565
-2 -1 -1 0.1510
1 2 2 0.1545
2 -1 2 0.1860
0 2 -1 0.0833
1 2 0 0.1111
0 0 1 0.1277
0 -1 2 0.1151

_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.949
_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    -95.00 -23.00   0.50    0.10    --  -59.96 139.00-166.00  144
  2  ω   -105.00 -23.00   0.50    0.10    --  -69.45 139.00-166.00  164
  3  ω   -108.00 -30.00   0.50    0.10    --  -76.35 139.00-166.00  156
  4  ω    -97.00 -32.00   0.50    0.10    --  -78.00 114.00 -28.68  130
  5  ω   -100.00 -23.00   0.50    0.10    --  -69.45 132.00  17.00  154
  6  ω    -91.00 -18.00   0.50    0.10    --  -59.96 132.00  17.00  146
  7  ω   -106.00 -71.00   0.50    0.10    --  -58.00 -51.00 -36.17   70
  8  ω   -124.00 -94.00   0.50    0.10    --  -79.50 -64.00 -15.38   60
  9  ω   -125.00 -94.00   0.50    0.10    --  -79.50-119.00  75.31   62
 10  ω   -127.00 -92.00   0.50    0.10    --  -79.50 -54.00  93.83   70
 11  ω    -99.00 -64.00   0.50    0.10    --  -50.00 -47.00 152.39   70
 12  ω    -98.00 -63.00   0.50    0.10    --  -50.00 -52.00  11.77   70
 13  ω    -99.00 -64.00   0.50    0.10    --  -50.00 -47.00 -81.05   70
 14  ω     36.00 103.00   0.50    0.10    --   82.28-132.00 -51.00  134
 15  ω     36.00 108.00   0.50    0.10    --   82.28-139.00 133.00  144
 16  ω     39.00 107.00   0.50    0.10    --   85.25-138.00 164.21  136
 17  ω     29.00 107.00   0.50    0.10    --   71.14-139.00 133.00  156
 18  ω     81.00 107.00   0.50    0.10    --   85.25-137.00 109.96   52
 19  ω     51.00  99.00   0.50    0.10    --   85.25-121.00 -33.59   96
 20  ω     67.00  93.00   0.50    0.10    --   85.25-102.00  18.42   52
 21  ω     37.00  93.00   0.50    0.10    --   82.28-112.00 -60.00  112
 22  ω     49.00  75.00   0.50    0.10    --   85.25 -98.00-141.74   52
 23  ω     57.00  83.00   0.50    0.10    --   85.25-119.00-148.67   52
 24  ω     40.00  90.00   0.50    0.10    --   82.28 -95.00 -30.00  100
 25  ω     40.00  90.00   0.50    0.10    --   82.28 -95.00  30.00  100
 26  ω     40.00  90.00   0.50    0.10    --   82.28 -95.00  60.00  100
 27  ω     42.00  92.00   0.50    0.10    --   85.25 -98.00 171.00  100
 28  ω    106.00 131.00   0.50    0.10    --   85.25 120.00 131.75   50
 29  ω    100.00 131.00   0.50    0.10    --   85.25  56.00  66.42   62
 30  ω    101.00 126.00   0.50    0.10    --   85.25  48.00 175.20   50
 31  ω     46.00 133.00   0.50    0.10    --   82.28  15.00 150.00  174
 32  ω     46.00 133.00   0.50    0.10    --   82.28  15.00 -90.00  174
 33  ω    100.00 133.00   0.50    0.10    --   85.25  46.00-137.07   66
 34  ω    100.00 134.00   0.50    0.10    --   85.25  45.00-163.63   68
 35  ω     46.00 133.00   0.50    0.10    --   82.28  15.00-180.00  174
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0260560000
_diffrn_orient_matrix_UB_12      -0.1100496000
_diffrn_orient_matrix_UB_13      0.0183331000
_diffrn_orient_matrix_UB_21      -0.0777082000
_diffrn_orient_matrix_UB_22      0.0335282000
_diffrn_orient_matrix_UB_23      0.0699782000
_diffrn_orient_matrix_UB_31      -0.0797562000
_diffrn_orient_matrix_UB_32      0.0032271000
_diffrn_orient_matrix_UB_33      -0.1010947000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            16399
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.657
_diffrn_reflns_theta_max         75.131
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.771
_diffrn_reflns_point_group_measured_fraction_full 0.801
_reflns_number_total             3575
_reflns_number_gt                3517
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.572
_reflns_Friedel_fraction_max     0.562
_reflns_Friedel_fraction_full    0.606
_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 1.171.41.112a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'"
_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)+(0.0493P)²+0.6109P] 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_abs_structure_details 
;
 Flack x determined using 1247 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, 
 Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(3)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         3575
_refine_ls_number_parameters     298
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.123
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.040
_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
N001 N 0.60689(12) 0.76730(12) 0.59515(14) 0.0238(3) Uani 1 1 d . . . . .
C002 C 0.52418(13) 0.83308(14) 0.40525(16) 0.0242(4) Uani 1 1 d . . . . .
C003 C 0.44539(14) 0.57906(14) 0.47217(16) 0.0241(4) Uani 1 1 d . . . . .
C004 C 0.60717(14) 0.58524(14) 0.40275(17) 0.0258(4) Uani 1 1 d . . . . .
C005 C 0.59647(16) 0.74502(15) 0.69766(18) 0.0276(4) Uani 1 1 d . . . . .
H005 H 0.533956 0.722038 0.712440 0.033 Uiso 1 1 calc R U . . .
C006 C 0.42405(15) 0.47250(15) 0.44483(16) 0.0259(4) Uani 1 1 d . . . . .
C007 C 0.37440(14) 0.64316(15) 0.51994(16) 0.0244(4) Uani 1 1 d . . . . .
C008 C 0.54203(15) 0.93328(15) 0.43394(17) 0.0280(4) Uani 1 1 d . . . . .
H008 H 0.553923 0.950318 0.508352 0.034 Uiso 1 1 calc R U . . .
C009 C 0.33578(16) 0.44482(16) 0.38042(17) 0.0306(4) Uani 1 1 d . . . . .
H009 H 0.287405 0.494239 0.356479 0.037 Uiso 1 1 calc R U . . .
C00A C 0.35230(15) 0.81233(15) 0.57561(17) 0.0271(4) Uani 1 1 d . . . . .
H00A H 0.375570 0.878985 0.586492 0.033 Uiso 1 1 calc R U . . .
C00B C 0.76515(17) 0.78770(17) 0.76096(19) 0.0348(5) Uani 1 1 d . . . . .
H00B H 0.819267 0.794826 0.817902 0.042 Uiso 1 1 calc R U . . .
C00C C 0.52749(14) 0.63111(15) 0.45560(16) 0.0245(4) Uani 1 1 d . . . . .
C00D C 0.49334(16) 0.39791(16) 0.48007(18) 0.0303(5) Uani 1 1 d . . . . .
H00D H 0.553709 0.415172 0.524632 0.036 Uiso 1 1 calc R U . . .
C00E C 0.50602(14) 0.81317(15) 0.29418(16) 0.0263(4) Uani 1 1 d . . . . .
H00E H 0.494732 0.746104 0.270763 0.032 Uiso 1 1 calc R U . . .
C00F C 0.41131(14) 0.74108(14) 0.53552(16) 0.0246(4) Uani 1 1 d . . . . .
C00G C 0.28187(15) 0.61596(16) 0.54574(17) 0.0282(4) Uani 1 1 d . . . . .
H00G H 0.258566 0.549208 0.536209 0.034 Uiso 1 1 calc R U . . .
C00H C 0.69656(15) 0.79888(16) 0.57545(18) 0.0299(4) Uani 1 1 d . . . . .
H00H H 0.704783 0.813769 0.503242 0.036 Uiso 1 1 calc R U . . .
C00I C 0.67368(18) 0.75456(17) 0.78158(18) 0.0334(5) Uani 1 1 d . . . . .
H00I H 0.664250 0.738510 0.853149 0.040 Uiso 1 1 calc R U . . .
C00J C 0.54307(16) 1.00865(15) 0.35826(18) 0.0311(5) Uani 1 1 d . . . . .
H00J H 0.557371 1.075394 0.381203 0.037 Uiso 1 1 calc R U . . .
C00K C 0.50394(15) 0.88816(17) 0.21710(18) 0.0302(4) Uani 1 1 d . . . . .
H00K H 0.489317 0.872073 0.142568 0.036 Uiso 1 1 calc R U . . .
C00L C 0.52317(16) 0.98644(16) 0.24876(18) 0.0318(5) Uani 1 1 d . . . . .
H00L H 0.522742 1.037783 0.196386 0.038 Uiso 1 1 calc R U . . .
C00M C 0.77619(16) 0.81027(17) 0.65568(19) 0.0343(5) Uani 1 1 d . . . . .
H00M H 0.838102 0.833341 0.639217 0.041 Uiso 1 1 calc R U . . .
C00N C 0.22450(15) 0.68930(17) 0.58586(18) 0.0315(5) Uani 1 1 d . . . . .
H00N H 0.161242 0.672325 0.603618 0.038 Uiso 1 1 calc R U . . .
C00O C 0.31763(18) 0.34539(17) 0.35070(19) 0.0368(5) Uani 1 1 d . . . . .
H00O H 0.257102 0.327497 0.306825 0.044 Uiso 1 1 calc R U . . .
C00P C 0.58522(17) 0.54702(15) 0.29826(18) 0.0310(5) Uani 1 1 d . . . . .
H00P H 0.519447 0.552017 0.260557 0.037 Uiso 1 1 calc R U . . .
C00Q C 0.70455(15) 0.57724(15) 0.45581(19) 0.0311(5) Uani 1 1 d . . . . .
H00Q H 0.721500 0.603881 0.526449 0.037 Uiso 1 1 calc R U . . .
C00R C 0.38766(19) 0.27262(17) 0.3850(2) 0.0385(5) Uani 1 1 d . . . . .
H00R H 0.375807 0.205113 0.363522 0.046 Uiso 1 1 calc R U . . .
C00S C 0.25857(16) 0.78624(17) 0.60006(17) 0.0318(5) Uani 1 1 d . . . . .
H00S H 0.218283 0.835528 0.626552 0.038 Uiso 1 1 calc R U . . .
C00T C 0.75456(19) 0.49339(16) 0.3028(2) 0.0440(7) Uani 1 1 d . . . . .
H00T H 0.804574 0.462380 0.269088 0.053 Uiso 1 1 calc R U . . .
C00U C 0.47478(18) 0.29859(16) 0.4505(2) 0.0369(5) Uani 1 1 d . . . . .
H00U H 0.522180 0.248567 0.475550 0.044 Uiso 1 1 calc R U . . .
C00V C 0.77718(17) 0.53063(16) 0.4064(2) 0.0399(6) Uani 1 1 d . . . . .
H00V H 0.842802 0.524398 0.444154 0.048 Uiso 1 1 calc R U . . .
C00W C 0.6585(2) 0.50152(16) 0.2483(2) 0.0394(6) Uani 1 1 d . . . . .
H00W H 0.642545 0.476164 0.176997 0.047 Uiso 1 1 calc R U . . .
B00X B 0.51911(16) 0.74713(17) 0.49492(19) 0.0243(4) Uani 1 1 d . . . . .


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
N001 C005 1.348(3) . ?
N001 C00H 1.351(2) . ?
N001 B00X 1.621(3) . ?
C002 C008 1.401(3) . ?
C002 C00E 1.402(3) . ?
C002 B00X 1.618(3) . ?
C003 C00C 1.360(3) . ?
C003 C007 1.486(2) . ?
C003 C006 1.486(3) . ?
C004 C00Q 1.395(3) . ?
C004 C00P 1.396(3) . ?
C004 C00C 1.488(3) . ?
C005 C00I 1.376(3) . ?
C005 H005 0.9500 . ?
C006 C009 1.393(3) . ?
C006 C00D 1.399(3) . ?
C007 C00G 1.397(3) . ?
C007 C00F 1.407(3) . ?
C008 C00J 1.387(3) . ?
C008 H008 0.9500 . ?
C009 C00O 1.394(3) . ?
C009 H009 0.9500 . ?
C00A C00F 1.390(3) . ?
C00A C00S 1.402(3) . ?
C00A H00A 0.9500 . ?
C00B C00I 1.384(3) . ?
C00B C00M 1.384(3) . ?
C00B H00B 0.9500 . ?
C00C B00X 1.639(3) . ?
C00D C00U 1.393(3) . ?
C00D H00D 0.9500 . ?
C00E C00K 1.391(3) . ?
C00E H00E 0.9500 . ?
C00F B00X 1.628(3) . ?
C00G C00N 1.396(3) . ?
C00G H00G 0.9500 . ?
C00H C00M 1.371(3) . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00J C00L 1.390(3) . ?
C00J H00J 0.9500 . ?
C00K C00L 1.388(3) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N C00S 1.381(3) . ?
C00N H00N 0.9500 . ?
C00O C00R 1.386(4) . ?
C00O H00O 0.9500 . ?
C00P C00W 1.397(3) . ?
C00P H00P 0.9500 . ?
C00Q C00V 1.393(3) . ?
C00Q H00Q 0.9500 . ?
C00R C00U 1.382(4) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T C00V 1.381(4) . ?
C00T C00W 1.385(4) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00W 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
C005 N001 C00H 118.22(18) . . ?
C005 N001 B00X 122.02(16) . . ?
C00H N001 B00X 119.48(16) . . ?
C008 C002 C00E 115.77(18) . . ?
C008 C002 B00X 121.81(18) . . ?
C00E C002 B00X 122.34(17) . . ?
C00C C003 C007 111.50(16) . . ?
C00C C003 C006 126.40(17) . . ?
C007 C003 C006 122.08(16) . . ?
C00Q C004 C00P 118.16(18) . . ?
C00Q C004 C00C 121.66(19) . . ?
C00P C004 C00C 120.16(18) . . ?
N001 C005 C00I 121.97(18) . . ?
N001 C005 H005 119.0 . . ?
C00I C005 H005 119.0 . . ?
C009 C006 C00D 118.35(19) . . ?
C009 C006 C003 120.71(19) . . ?
C00D C006 C003 120.90(19) . . ?
C00G C007 C00F 121.80(18) . . ?
C00G C007 C003 127.49(18) . . ?
C00F C007 C003 110.69(16) . . ?
C00J C008 C002 122.74(19) . . ?
C00J C008 H008 118.6 . . ?
C002 C008 H008 118.6 . . ?
C006 C009 C00O 120.8(2) . . ?
C006 C009 H009 119.6 . . ?
C00O C009 H009 119.6 . . ?
C00F C00A C00S 120.27(19) . . ?
C00F C00A H00A 119.9 . . ?
C00S C00A H00A 119.9 . . ?
C00I C00B C00M 118.6(2) . . ?
C00I C00B H00B 120.7 . . ?
C00M C00B H00B 120.7 . . ?
C003 C00C C004 121.95(17) . . ?
C003 C00C B00X 110.07(16) . . ?
C004 C00C B00X 127.89(16) . . ?
C00U C00D C006 120.7(2) . . ?
C00U C00D H00D 119.6 . . ?
C006 C00D H00D 119.6 . . ?
C00K C00E C002 122.30(19) . . ?
C00K C00E H00E 118.8 . . ?
C002 C00E H00E 118.8 . . ?
C00A C00F C007 118.39(17) . . ?
C00A C00F B00X 132.67(18) . . ?
C007 C00F B00X 108.87(16) . . ?
C00N C00G C007 118.34(19) . . ?
C00N C00G H00G 120.8 . . ?
C007 C00G H00G 120.8 . . ?
N001 C00H C00M 122.5(2) . . ?
N001 C00H H00H 118.7 . . ?
C00M C00H H00H 118.7 . . ?
C005 C00I C00B 119.5(2) . . ?
C005 C00I H00I 120.2 . . ?
C00B C00I H00I 120.2 . . ?
C008 C00J C00L 119.9(2) . . ?
C008 C00J H00J 120.0 . . ?
C00L C00J H00J 120.0 . . ?
C00L C00K C00E 120.2(2) . . ?
C00L C00K H00K 119.9 . . ?
C00E C00K H00K 119.9 . . ?
C00K C00L C00J 119.02(19) . . ?
C00K C00L H00L 120.5 . . ?
C00J C00L H00L 120.5 . . ?
C00H C00M C00B 119.1(2) . . ?
C00H C00M H00M 120.4 . . ?
C00B C00M H00M 120.4 . . ?
C00S C00N C00G 120.81(18) . . ?
C00S C00N H00N 119.6 . . ?
C00G C00N H00N 119.6 . . ?
C00R C00O C009 120.2(2) . . ?
C00R C00O H00O 119.9 . . ?
C009 C00O H00O 119.9 . . ?
C004 C00P C00W 121.0(2) . . ?
C004 C00P H00P 119.5 . . ?
C00W C00P H00P 119.5 . . ?
C00V C00Q C004 120.7(2) . . ?
C00V C00Q H00Q 119.6 . . ?
C004 C00Q H00Q 119.6 . . ?
C00U C00R C00O 119.8(2) . . ?
C00U C00R H00R 120.1 . . ?
C00O C00R H00R 120.1 . . ?
C00N C00S C00A 120.37(18) . . ?
C00N C00S H00S 119.8 . . ?
C00A C00S H00S 119.8 . . ?
C00V C00T C00W 119.6(2) . . ?
C00V C00T H00T 120.2 . . ?
C00W C00T H00T 120.2 . . ?
C00R C00U C00D 120.2(2) . . ?
C00R C00U H00U 119.9 . . ?
C00D C00U H00U 119.9 . . ?
C00T C00V C00Q 120.5(2) . . ?
C00T C00V H00V 119.7 . . ?
C00Q C00V H00V 119.7 . . ?
C00T C00W C00P 120.0(2) . . ?
C00T C00W H00W 120.0 . . ?
C00P C00W H00W 120.0 . . ?
C002 B00X N001 108.41(15) . . ?
C002 B00X C00F 112.86(16) . . ?
N001 B00X C00F 111.14(16) . . ?
C002 B00X C00C 116.94(17) . . ?
N001 B00X C00C 108.31(16) . . ?
C00F B00X C00C 98.87(15) . . ?

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
C00H N001 C005 C00I 0.7(3) . . . . ?
B00X N001 C005 C00I 174.62(19) . . . . ?
C00C C003 C006 C009 -125.5(2) . . . . ?
C007 C003 C006 C009 52.7(3) . . . . ?
C00C C003 C006 C00D 52.3(3) . . . . ?
C007 C003 C006 C00D -129.4(2) . . . . ?
C00C C003 C007 C00G 178.6(2) . . . . ?
C006 C003 C007 C00G 0.1(3) . . . . ?
C00C C003 C007 C00F -0.1(2) . . . . ?
C006 C003 C007 C00F -178.55(18) . . . . ?
C00E C002 C008 C00J -0.7(3) . . . . ?
B00X C002 C008 C00J -177.57(18) . . . . ?
C00D C006 C009 C00O -0.8(3) . . . . ?
C003 C006 C009 C00O 177.09(19) . . . . ?
C007 C003 C00C C004 -176.47(18) . . . . ?
C006 C003 C00C C004 1.9(3) . . . . ?
C007 C003 C00C B00X 0.2(2) . . . . ?
C006 C003 C00C B00X 178.56(19) . . . . ?
C00Q C004 C00C C003 -119.4(2) . . . . ?
C00P C004 C00C C003 59.3(3) . . . . ?
C00Q C004 C00C B00X 64.6(3) . . . . ?
C00P C004 C00C B00X -116.7(2) . . . . ?
C009 C006 C00D C00U 0.6(3) . . . . ?
C003 C006 C00D C00U -177.33(18) . . . . ?
C008 C002 C00E C00K -1.2(3) . . . . ?
B00X C002 C00E C00K 175.66(17) . . . . ?
C00S C00A C00F C007 0.3(3) . . . . ?
C00S C00A C00F B00X 177.0(2) . . . . ?
C00G C007 C00F C00A -1.4(3) . . . . ?
C003 C007 C00F C00A 177.40(18) . . . . ?
C00G C007 C00F B00X -178.81(19) . . . . ?
C003 C007 C00F B00X 0.0(2) . . . . ?
C00F C007 C00G C00N 1.4(3) . . . . ?
C003 C007 C00G C00N -177.2(2) . . . . ?
C005 N001 C00H C00M -0.9(3) . . . . ?
B00X N001 C00H C00M -175.04(19) . . . . ?
N001 C005 C00I C00B -0.2(3) . . . . ?
C00M C00B C00I C005 -0.1(3) . . . . ?
C002 C008 C00J C00L 1.8(3) . . . . ?
C002 C00E C00K C00L 2.0(3) . . . . ?
C00E C00K C00L C00J -0.9(3) . . . . ?
C008 C00J C00L C00K -1.0(3) . . . . ?
N001 C00H C00M C00B 0.7(3) . . . . ?
C00I C00B C00M C00H -0.2(3) . . . . ?
C007 C00G C00N C00S -0.2(3) . . . . ?
C006 C009 C00O C00R -0.1(3) . . . . ?
C00Q C004 C00P C00W 0.3(3) . . . . ?
C00C C004 C00P C00W -178.45(19) . . . . ?
C00P C004 C00Q C00V -1.2(3) . . . . ?
C00C C004 C00Q C00V 177.55(18) . . . . ?
C009 C00O C00R C00U 1.3(3) . . . . ?
C00G C00N C00S C00A -0.8(3) . . . . ?
C00F C00A C00S C00N 0.8(3) . . . . ?
C00O C00R C00U C00D -1.5(3) . . . . ?
C006 C00D C00U C00R 0.6(3) . . . . ?
C00W C00T C00V C00Q -0.8(3) . . . . ?
C004 C00Q C00V C00T 1.4(3) . . . . ?
C00V C00T C00W C00P -0.1(3) . . . . ?
C004 C00P C00W C00T 0.3(3) . . . . ?
C008 C002 B00X N001 -41.5(2) . . . . ?
C00E C002 B00X N001 141.90(17) . . . . ?
C008 C002 B00X C00F 82.1(2) . . . . ?
C00E C002 B00X C00F -94.5(2) . . . . ?
C008 C002 B00X C00C -164.20(17) . . . . ?
C00E C002 B00X C00C 19.2(3) . . . . ?
C005 N001 B00X C002 146.99(16) . . . . ?
C00H N001 B00X C002 -39.1(2) . . . . ?
C005 N001 B00X C00F 22.4(2) . . . . ?
C00H N001 B00X C00F -163.74(17) . . . . ?
C005 N001 B00X C00C -85.2(2) . . . . ?
C00H N001 B00X C00C 88.7(2) . . . . ?
C00A C00F B00X C002 -52.5(3) . . . . ?
C007 C00F B00X C002 124.42(19) . . . . ?
C00A C00F B00X N001 69.5(3) . . . . ?
C007 C00F B00X N001 -113.53(18) . . . . ?
C00A C00F B00X C00C -176.8(2) . . . . ?
C007 C00F B00X C00C 0.1(2) . . . . ?
C003 C00C B00X C002 -121.54(19) . . . . ?
C004 C00C B00X C002 54.9(3) . . . . ?
C003 C00C B00X N001 115.68(18) . . . . ?
C004 C00C B00X N001 -67.9(2) . . . . ?
C003 C00C B00X C00F -0.2(2) . . . . ?
C004 C00C B00X C00F 176.21(19) . . . . ?


####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2360683'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;University of Wurzburg
Germany
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;



_audit_creation_method           'CIF-fill 1.3q (K.Radacki, 2005-22)'
_audit_creation_date             2023-02-28
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C55 H47 B2 N3 Si, C7 H8'
_chemical_formula_sum            'C62 H55 B2 N3 Si'
_chemical_formula_weight         891.80
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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'


_cell_length_a                   9.9393(2)
_cell_length_b                   15.2431(2)
_cell_length_c                   16.3736(3)
_cell_angle_alpha                85.6500(10)
_cell_angle_beta                 86.819(2)
_cell_angle_gamma                89.3620(10)
_cell_volume                     2469.68(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22431
_cell_measurement_theta_min      5.2910
_cell_measurement_theta_max      74.5800

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) 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
0 -1 0 0.0576
0 1 0 0.0743
-2 0 1 0.1667
-2 -1 1 0.1493
-2 -1 -1 0.1604
-1 2 -2 0.1177
1 -2 2 0.1072
1 2 1 0.0899
-1 -2 -1 0.1180
0 -2 1 0.0610
0 0 1 0.0492
0 0 -1 0.0409
-1 -1 2 0.0985
1 0 -2 0.0924
1 -1 -2 0.0852
1 1 0 0.0923

_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     17.00  43.00   0.50    0.60    --   59.14-115.00 -81.00   52
  2  ω    -60.00 -15.00   0.50    0.60    --  -60.12 115.00   6.00   90
  3  ω    -57.00 -32.00   0.50    0.60    --  -69.79 115.00   6.00   50
  4  ω    -94.00 -62.00   0.50    0.60    --  -76.38 115.00   6.00   64
  5  ω     72.00  97.00   0.50    0.60    --   82.25-115.00 -81.00   50
  6  ω     44.00  69.00   0.50    0.60    --   82.25-115.00 -81.00   50
  7  ω    -43.00 -18.00   0.50    0.60    --   -6.00 -62.00 154.46   50
  8  ω    -47.00 -22.00   0.50    0.60    --  -10.00 -61.00  69.73   50
  9  ω    -98.00 -66.00   0.50    0.60    --  -50.00 -49.00 -21.02   64
 10  ω    -89.00 -63.00   0.50    0.60    --  -50.00 -51.00 175.31   52
 11  ω   -102.00 -68.00   0.50    0.60    --  -54.00 -51.00  88.04   68
 12  ω   -115.00 -80.00   0.50    0.60    --  -66.00 -49.00 -42.60   70
 13  ω     35.00  60.00   0.50    0.60    --   71.77-115.00 -81.00   50
 14  ω   -118.00 -85.00   0.50    0.60    --  -74.00 -37.00-110.07   66
 15  ω    -97.00 -65.00   0.50    0.60    --  -78.00 114.00 -19.92   64
 16  ω    -97.00 -67.00   0.50    0.60    --  -78.00 114.00  63.41   60
 17  ω    -97.00 -70.00   0.50    0.60    --  -78.00 114.00 -83.92   54
 18  ω    -97.00 -56.00   0.50    0.60    --  -78.00 114.00-157.39   82
 19  ω    -97.00 -70.00   0.50    0.60    --  -78.00 114.00-118.96   54
 20  ω    -97.00 -59.00   0.50    0.60    --  -78.00 114.00  74.49   76
 21  ω   -124.00 -94.00   0.50    0.60    --  -79.50 -60.00-105.69   60
 22  ω   -126.00 -96.00   0.50    0.60    --  -79.50-120.00  44.33   60
 23  ω   -121.00 -95.00   0.50    0.60    --  -79.50 -56.00  84.09   52
 24  ω   -126.00 -92.00   0.50    0.60    --  -79.50 -54.00-152.03   68
 25  ω    -95.00 -48.00   0.50    0.60    --  -79.50 116.00 -81.06   94
 26  ω   -122.00 -92.00   0.50    0.60    --  -79.50 -60.00 143.98   60
 27  ω    -89.00 -34.00   0.50    0.60    --  -79.50 114.00 119.52  110
 28  ω   -122.00 -92.00   0.50    0.60    --  -79.50 -63.00 -55.03   60
 29  ω     97.00 130.00   0.50    0.60    --   82.25  15.00 120.00   66
 30  ω     40.00  65.00   0.50    0.60    --   82.25 -95.00  90.00   50
 31  ω     37.00  62.00   0.50    0.60    --   82.25-112.00 120.00   50
 32  ω     37.00  62.00   0.50    0.60    --   82.25-112.00-180.00   50
 33  ω     37.00  62.00   0.50    0.60    --   82.25-112.00-120.00   50
 34  ω     63.00  90.00   0.50    0.60    --   82.25 -95.00 -30.00   54
 35  ω     42.00  71.00   0.50    0.60    --   82.25 -95.00-120.00   58
 36  ω     41.00  66.00   0.50    0.60    --   82.25-112.00  90.00   50
 37  ω     37.00  62.00   0.50    0.60    --   82.25-112.00 -90.00   50
 38  ω     68.00 126.00   0.50    0.60    --   82.25  15.00 -90.00  116
 39  ω     71.00  97.00   0.50    0.60    --   82.25  15.00 -30.00   52
 40  ω     84.00 110.00   0.50    0.60    --   82.25  15.00 -60.00   52
 41  ω     47.00  75.00   0.50    0.60    --   82.25  15.00  90.00   56
 42  ω     91.00 127.00   0.50    0.60    --   82.25  15.00-120.00   72
 43  ω     59.00  98.00   0.50    0.60    --   82.25  15.00-180.00   78
 44  ω     42.00  78.00   0.50    0.60    --   82.25 -95.00 -90.00   72
 45  ω    104.00 130.00   0.50    0.60    --   82.25  15.00  90.00   52
 46  ω     40.00  92.00   0.50    0.60    --   85.25-128.00-130.39  104
 47  ω    107.00 133.00   0.50    0.60    --   85.25  49.00  43.99   52
 48  ω     70.00  96.00   0.50    0.60    --   85.25-119.00  44.69   52
 49  ω     39.00  65.00   0.50    0.60    --   85.25-119.00  44.69   52
 50  ω     97.00 132.00   0.50    0.60    --   85.25 125.00-120.42   70
 51  ω     97.00 135.00   0.50    0.60    --   85.25  40.00 -22.45   76
 52  ω     72.00  97.00   0.50    0.60    --   85.25-114.00-170.44   50
 53  ω     95.00 130.00   0.50    0.60    --   85.25 128.00  79.29   70
 54  ω     40.00  65.00   0.50    0.60    --   85.25-107.00  43.03   50
 55  ω     41.00  67.00   0.50    0.60    --   85.25-114.00-170.44   52
 56  ω     44.00  69.00   0.50    0.60    --   85.25 -73.00-156.18   50
 57  ω     63.00  89.00   0.50    0.60    --   85.25 -91.00  75.05   52
 58  ω     40.00  69.00   0.50    0.60    --   85.25-109.00  97.60   58
 59  ω     54.00  80.00   0.50    0.60    --   85.25-126.00  42.43   52
 60  ω     54.00  92.00   0.50    0.60    --   85.25 -94.00  63.77   76
 61  ω     47.00  89.00   0.50    0.60    --   85.25-107.00   1.70   84
 62  ω     39.00  79.00   0.50    0.60    --   85.25-139.00  99.12   80
 63  ω     41.00  93.00   0.50    0.60    --   85.25-113.00 -44.30  104
 64  ω     51.00  92.00   0.50    0.60    --   85.25-100.00 131.70   82
 65  ω    107.00 132.00   0.50    0.60    --   85.25  47.00 176.91   50
 66  ω     39.00 102.00   0.50    0.60    --   85.25-133.00  77.84  126
 67  ω     74.00  99.00   0.50    0.60    --   85.25-122.00 147.54   50
 68  ω    104.00 131.00   0.50    0.60    --   85.25 113.00 113.20   54
 69  ω     38.00  64.00   0.50    0.60    --   85.25-122.00 147.54   52
 70  ω    106.00 131.00   0.50    0.60    --   85.25 116.00 -58.82   50
 71  ω     48.00  80.00   0.50    0.60    --   85.25 -78.00  -6.79   64
 72  ω     38.00  84.00   0.50    0.60    --   85.25-128.00 178.10   92
 73  ω     54.00  80.00   0.50    0.60    --   85.25-133.00-136.31   52
 74  ω     67.00 103.00   0.50    0.60    --   85.25-131.00-150.78   72
 75  ω     42.00  96.00   0.50    0.60    --   85.25-119.00 -24.70  108
 76  ω     45.00  91.00   0.50    0.60    --   85.25 -92.00-156.58   92
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0895592000
_diffrn_orient_matrix_UB_12      -0.0007579000
_diffrn_orient_matrix_UB_13      0.0738882000
_diffrn_orient_matrix_UB_21      0.1254388000
_diffrn_orient_matrix_UB_22      -0.0151443000
_diffrn_orient_matrix_UB_23      -0.0569103000
_diffrn_orient_matrix_UB_31      0.0185403000
_diffrn_orient_matrix_UB_32      0.1002203000
_diffrn_orient_matrix_UB_33      -0.0152435000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            20203
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.1547
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.711
_diffrn_reflns_theta_max         75.527
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             20203
_reflns_number_gt                16905
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _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 1.171.41.112a (Rigaku OD, 2021)'
_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 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)'

_twin_special_details            
;
 Component 2 rotated by 6.0699° 
 around [0.90 -0.24 -0.37] (reciprocal) or [0.98 -0.10 -0.17] (direct)
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4458 50985 1688 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.5542 49775 1688 nmt 1.0021 0.0187 -0.0126 -0.0379 1.0019 -0.0935 0.0242
0.1094 0.9852

_twin_formation_mechanism        gt
_twin_dimensionality             triperiodic
_twin_morphology                 polysynthetic

_refine_special_details          
;
 Refined as a 2-component twin. The BASF parameter was refined to 52.7%. The 
 atomic displacement parameters of atoms C1 to C7 of the Toluene were 
 restrained using DELU keyword in ShelXL input ('rigid bond' restraint for 
 the bonds in the connectivity list). The atomic displacement parameters of 
 atoms C1 to C7 in TOL residue were restraint with RIGU keyword in ShelXL 
 input ('enhanced rigid bond' restraint for all bonds in the connectivity 
 list). The displacement parameters of all atoms of the residue TOL were 
 restrained to the same value with similarity restraint SIMU. The Uii 
 displacement parameters of atoms in TOL were restrained with ISOR keyword to 
 approximate isotropic behavior.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1719P)²+0.4664P] 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         20203
_refine_ls_number_parameters     659
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0833
_refine_ls_wR_factor_ref         0.2381
_refine_ls_wR_factor_gt          0.2269
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.064
_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
Si01 Si 0.87420(6) 0.14674(4) 0.88533(4) 0.03136(19) Uani 1 1 d . . . . .
N002 N 0.55214(19) 0.22922(12) 0.79051(12) 0.0283(4) Uani 1 1 d . . . . .
N003 N 0.73549(19) 0.14520(13) 0.81611(12) 0.0299(4) Uani 1 1 d . . . . .
N004 N 0.63461(19) 0.19974(12) 0.84236(12) 0.0293(4) Uani 1 1 d . . . . .
C005 C 0.5636(2) 0.21704(15) 0.70176(14) 0.0302(5) Uani 1 1 d . . . . .
C006 C 0.5079(2) 0.14719(15) 0.67183(14) 0.0310(5) Uani 1 1 d . . . . .
C007 C 0.4968(2) 0.13813(15) 0.58213(15) 0.0325(5) Uani 1 1 d . . . . .
C008 C 0.3378(2) 0.32843(16) 0.75240(14) 0.0309(5) Uani 1 1 d . . . . .
C009 C 0.3603(2) 0.25993(15) 0.90580(14) 0.0305(5) Uani 1 1 d . . . . .
C00A C 0.4637(2) 0.06996(15) 0.72670(14) 0.0308(5) Uani 1 1 d . . . . .
C00B C 0.4922(2) 0.55101(16) 0.76794(16) 0.0344(5) Uani 1 1 d . . . . .
C00C C 0.5178(2) 0.39336(15) 0.82799(14) 0.0305(5) Uani 1 1 d . . . . .
C00D C 0.3497(2) 0.41965(16) 0.73301(14) 0.0319(5) Uani 1 1 d . . . . .
C00E C 0.6221(2) 0.29616(15) 0.65437(14) 0.0313(5) Uani 1 1 d . . . . .
C00F C 0.2404(2) 0.28291(16) 0.71623(15) 0.0340(5) Uani 1 1 d . . . . .
H00F H 0.230544 0.221461 0.729379 0.041 Uiso 1 1 calc R U . . .
C00G C 0.5627(2) 0.03130(15) 0.77569(14) 0.0313(5) Uani 1 1 d . . . . .
C00H C 0.3359(2) 0.03224(16) 0.72751(15) 0.0340(5) Uani 1 1 d . . . . .
H00H H 0.269576 0.057956 0.693342 0.041 Uiso 1 1 calc R U . . .
C00I C 0.5610(3) 0.33502(16) 0.58536(15) 0.0363(5) Uani 1 1 d . . . . .
H00I H 0.479582 0.311657 0.568623 0.044 Uiso 1 1 calc R U . . .
C00J C 0.2636(3) 0.14052(17) 0.99673(16) 0.0380(5) Uani 1 1 d . . . . .
H00J H 0.253581 0.079109 1.010080 0.046 Uiso 1 1 calc R U . . .
C00K C 0.2135(3) 0.28878(18) 1.02586(16) 0.0395(6) Uani 1 1 d . . . . .
H00K H 0.169137 0.329983 1.059028 0.047 Uiso 1 1 calc R U . . .
C00L C 0.2929(2) 0.31812(16) 0.95685(15) 0.0350(5) Uani 1 1 d . . . . .
H00L H 0.301978 0.379646 0.943804 0.042 Uiso 1 1 calc R U . . .
C00M C 0.3430(2) 0.17022(16) 0.92767(15) 0.0346(5) Uani 1 1 d . . . . .
H00M H 0.386435 0.128523 0.894656 0.041 Uiso 1 1 calc R U . . .
C00N C 0.4586(2) 0.45624(15) 0.77803(14) 0.0318(5) Uani 1 1 d . . . . .
C00O C 0.6339(2) 0.40859(15) 0.87736(15) 0.0328(5) Uani 1 1 d . . . . .
C00P C 0.1990(3) 0.19954(18) 1.04614(16) 0.0405(6) Uani 1 1 d . . . . .
H00P H 0.145360 0.178979 1.093416 0.049 Uiso 1 1 calc R U . . .
C00Q C 0.8238(2) 0.03596(17) 0.71118(15) 0.0361(5) Uani 1 1 d . . . . .
C00R C 0.3063(3) -0.04266(17) 0.77827(17) 0.0401(6) Uani 1 1 d . . . . .
H00R H 0.219262 -0.068037 0.779288 0.048 Uiso 1 1 calc R U . . .
C00S C 0.5022(3) 0.60072(16) 0.83546(17) 0.0392(6) Uani 1 1 d . . . . .
H00S H 0.485562 0.573646 0.889215 0.047 Uiso 1 1 calc R U . . .
C00T C 0.7387(2) 0.33353(16) 0.67918(16) 0.0356(5) Uani 1 1 d . . . . .
H00T H 0.779847 0.308573 0.726629 0.043 Uiso 1 1 calc R U . . .
C00U C 0.8398(3) -0.05383(19) 0.70116(18) 0.0448(6) Uani 1 1 d . . . . .
H00U H 0.779005 -0.094697 0.729522 0.054 Uiso 1 1 calc R U . . .
C00V C 0.6391(3) 0.36902(17) 0.95685(16) 0.0384(5) Uani 1 1 d . . . . .
H00V H 0.567952 0.331591 0.978570 0.046 Uiso 1 1 calc R U . . .
C00W C 0.2645(3) 0.46420(17) 0.67899(16) 0.0370(5) Uani 1 1 d . . . . .
H00W H 0.271367 0.526084 0.667590 0.044 Uiso 1 1 calc R U . . .
C00X C 0.1562(3) 0.32656(18) 0.66039(16) 0.0389(6) Uani 1 1 d . . . . .
H00X H 0.090318 0.294681 0.635176 0.047 Uiso 1 1 calc R U . . .
C00Y C 0.3728(3) 0.15016(17) 0.54668(16) 0.0381(5) Uani 1 1 d . . . . .
H00Y H 0.297342 0.170194 0.578500 0.046 Uiso 1 1 calc R U . . .
C00Z C 0.5299(3) -0.04425(16) 0.82655(16) 0.0367(5) Uani 1 1 d . . . . .
H00Z H 0.595341 -0.070848 0.860802 0.044 Uiso 1 1 calc R U . . .
C010 C 0.1692(3) 0.41658(18) 0.64197(16) 0.0400(6) Uani 1 1 d . . . . .
H010 H 0.112439 0.445982 0.603708 0.048 Uiso 1 1 calc R U . . .
C011 C 0.3583(3) 0.13335(18) 0.46619(16) 0.0410(6) Uani 1 1 d . . . . .
H011 H 0.273232 0.141445 0.442897 0.049 Uiso 1 1 calc R U . . .
C012 C 0.9652(3) 0.25003(18) 0.85933(17) 0.0408(6) Uani 1 1 d . . . . .
H01A H 0.996597 0.253243 0.801380 0.061 Uiso 1 1 calc R U . . .
H01B H 1.042760 0.252161 0.893546 0.061 Uiso 1 1 calc R U . . .
H01C H 0.904875 0.299875 0.869162 0.061 Uiso 1 1 calc R U . . .
C013 C 0.7361(3) 0.44343(18) 0.56627(17) 0.0424(6) Uani 1 1 d . . . . .
H013 H 0.775369 0.493116 0.535778 0.051 Uiso 1 1 calc R U . . .
C014 C 0.6073(3) 0.11099(17) 0.53399(15) 0.0371(5) Uani 1 1 d . . . . .
H014 H 0.692808 0.103252 0.556855 0.045 Uiso 1 1 calc R U . . .
C015 C 0.5165(3) 0.59299(17) 0.68991(16) 0.0381(5) Uani 1 1 d . . . . .
H015 H 0.510500 0.560371 0.643079 0.046 Uiso 1 1 calc R U . . .
C016 C 0.9837(3) 0.04856(18) 0.87261(17) 0.0403(6) Uani 1 1 d . . . . .
H01D H 1.028936 0.053147 0.817754 0.060 Uiso 1 1 calc R U . . .
H01E H 0.928469 -0.004643 0.879272 0.060 Uiso 1 1 calc R U . . .
H01F H 1.051290 0.045407 0.914083 0.060 Uiso 1 1 calc R U . . .
C017 C 0.7935(3) 0.14038(18) 0.99003(15) 0.0387(5) Uani 1 1 d . . . . .
H01G H 0.733665 0.191291 0.996047 0.058 Uiso 1 1 calc R U . . .
H01H H 0.863035 0.140325 1.030187 0.058 Uiso 1 1 calc R U . . .
H01I H 0.741001 0.086158 0.999366 0.058 Uiso 1 1 calc R U . . .
C018 C 0.9128(3) 0.0945(2) 0.66639(17) 0.0434(6) Uani 1 1 d . . . . .
H018 H 0.905093 0.155749 0.673110 0.052 Uiso 1 1 calc R U . . .
C019 C 0.7435(3) 0.46134(16) 0.84676(17) 0.0376(5) Uani 1 1 d . . . . .
H019 H 0.743702 0.488415 0.792552 0.045 Uiso 1 1 calc R U . . .
C01A C 0.5492(3) 0.68151(18) 0.67944(18) 0.0447(6) Uani 1 1 d . . . . .
H01J H 0.565073 0.709166 0.625843 0.054 Uiso 1 1 calc R U . . .
C01B C 0.4682(3) 0.10458(17) 0.41912(16) 0.0422(6) Uani 1 1 d . . . . .
H01K H 0.457985 0.091343 0.364045 0.051 Uiso 1 1 calc R U . . .
C01C C 0.4027(3) -0.08050(17) 0.82734(17) 0.0401(6) Uani 1 1 d . . . . .
H01L H 0.381728 -0.131902 0.861997 0.048 Uiso 1 1 calc R U . . .
C01D C 0.6191(3) 0.40735(17) 0.54164(16) 0.0411(6) Uani 1 1 d . . . . .
H01M H 0.578380 0.432592 0.494162 0.049 Uiso 1 1 calc R U . . .
C01E C 0.7958(3) 0.40687(17) 0.63551(17) 0.0407(6) Uani 1 1 d . . . . .
H01N H 0.875492 0.431828 0.653065 0.049 Uiso 1 1 calc R U . . .
C01F C 0.5923(3) 0.09530(18) 0.45267(16) 0.0421(6) Uani 1 1 d . . . . .
H01O H 0.668311 0.077977 0.419736 0.050 Uiso 1 1 calc R U . . .
C01G C 0.5361(3) 0.68907(18) 0.82528(19) 0.0456(6) Uani 1 1 d . . . . .
H01P H 0.543689 0.721793 0.871919 0.055 Uiso 1 1 calc R U . . .
C01H C 0.5588(3) 0.72948(18) 0.7475(2) 0.0481(7) Uani 1 1 d . . . . .
H01Q H 0.580915 0.790156 0.740644 0.058 Uiso 1 1 calc R U . . .
C01I C 0.7464(3) 0.38344(19) 1.00462(18) 0.0457(6) Uani 1 1 d . . . . .
H01R H 0.747038 0.356874 1.058992 0.055 Uiso 1 1 calc R U . . .
C01J C 0.8514(3) 0.47432(18) 0.8949(2) 0.0462(6) Uani 1 1 d . . . . .
H01S H 0.924975 0.509730 0.873215 0.055 Uiso 1 1 calc R U . . .
C01K C 1.0118(3) 0.0642(3) 0.61243(19) 0.0565(8) Uani 1 1 d . . . . .
H01T H 1.068629 0.104715 0.580391 0.068 Uiso 1 1 calc R U . . .
C01L C 0.9441(3) -0.0840(2) 0.6500(2) 0.0595(9) Uani 1 1 d . . . . .
H01U H 0.957452 -0.145365 0.645990 0.071 Uiso 1 1 calc R U . . .
C01M C 1.0278(3) -0.0248(3) 0.6053(2) 0.0628(10) Uani 1 1 d . . . . .
H01V H 1.097127 -0.045395 0.569122 0.075 Uiso 1 1 calc R U . . .
C01N C 0.8521(3) 0.43598(19) 0.9739(2) 0.0496(7) Uani 1 1 d . . . . .
H01W H 0.925143 0.445771 1.007013 0.059 Uiso 1 1 calc R U . . .
B01O B 0.4408(3) 0.30000(17) 0.82279(16) 0.0298(5) Uani 1 1 d . . . . .
B1 B 0.7075(3) 0.07314(18) 0.76647(16) 0.0317(5) Uani 1 1 d . . . . .
C1_1 C 0.907(2) 0.2954(13) 0.2006(8) 0.109(4) Uani 0.422(17) 1 d . U P A 1
H1A_1 H 0.814073 0.312834 0.190580 0.163 Uiso 0.422(17) 1 calc R U P A 1
H1B_1 H 0.921313 0.233828 0.188592 0.163 Uiso 0.422(17) 1 calc R U P A 1
H1C_1 H 0.969082 0.332888 0.165094 0.163 Uiso 0.422(17) 1 calc R U P A 1
C2_1 C 0.9329(12) 0.3051(11) 0.2860(4) 0.071(2) Uani 0.422(17) 1 d G U P A 1
C3_1 C 1.0579(10) 0.3309(10) 0.3095(7) 0.067(2) Uani 0.422(17) 1 d G U P A 1
H3_1 H 1.126636 0.348146 0.268966 0.080 Uiso 0.422(17) 1 calc R U P A 1
C4_1 C 1.0824(9) 0.3314(9) 0.3922(8) 0.072(2) Uani 0.422(17) 1 d G U P A 1
H4_1 H 1.167808 0.349029 0.408231 0.086 Uiso 0.422(17) 1 calc R U P A 1
C5_1 C 0.9818(15) 0.3062(8) 0.4514(5) 0.066(2) Uani 0.422(17) 1 d G U P A 1
H5_1 H 0.998565 0.306535 0.507979 0.080 Uiso 0.422(17) 1 calc R U P A 1
C6_1 C 0.8569(12) 0.2804(7) 0.4280(6) 0.065(2) Uani 0.422(17) 1 d G U P A 1
H6_1 H 0.788150 0.263157 0.468463 0.078 Uiso 0.422(17) 1 calc R U P A 1
C7_1 C 0.8324(8) 0.2799(9) 0.3452(8) 0.0535(19) Uani 0.422(17) 1 d G U P A 1
H7_1 H 0.746976 0.262273 0.329199 0.064 Uiso 0.422(17) 1 calc R U P A 1
C1_2 C 0.8428(12) 0.3068(8) 0.2192(8) 0.096(3) Uani 0.578(17) 1 d . U P A 2
H1A_2 H 0.893121 0.266827 0.184388 0.143 Uiso 0.578(17) 1 calc R U P A 2
H1B_2 H 0.843123 0.366203 0.191848 0.143 Uiso 0.578(17) 1 calc R U P A 2
H1C_2 H 0.749756 0.286402 0.228994 0.143 Uiso 0.578(17) 1 calc R U P A 2
C2_2 C 0.9051(8) 0.3080(7) 0.2961(4) 0.0644(16) Uani 0.578(17) 1 d G U P A 2
C3_2 C 1.0372(8) 0.3372(7) 0.2951(4) 0.0687(18) Uani 0.578(17) 1 d G U P A 2
H3_2 H 1.084357 0.354155 0.244433 0.082 Uiso 0.578(17) 1 calc R U P A 2
C4_2 C 1.1004(6) 0.3414(6) 0.3683(6) 0.0657(17) Uani 0.578(17) 1 d G U P A 2
H4_2 H 1.190681 0.361312 0.367708 0.079 Uiso 0.578(17) 1 calc R U P A 2
C5_2 C 1.0314(10) 0.3165(5) 0.4425(4) 0.0648(18) Uani 0.578(17) 1 d G U P A 2
H5_2 H 1.074551 0.319438 0.492562 0.078 Uiso 0.578(17) 1 calc R U P A 2
C6_2 C 0.8992(10) 0.2874(5) 0.4435(4) 0.0606(18) Uani 0.578(17) 1 d G U P A 2
H6_2 H 0.852094 0.270406 0.494143 0.073 Uiso 0.578(17) 1 calc R U P A 2
C7_2 C 0.8361(5) 0.2832(6) 0.3702(6) 0.0566(16) Uani 0.578(17) 1 d G U P A 2
H7_2 H 0.745767 0.263249 0.370869 0.068 Uiso 0.578(17) 1 calc R U P A 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
Si01 N003 1.834(2) . ?
Si01 C012 1.835(3) . ?
Si01 C017 1.848(3) . ?
Si01 C016 1.858(3) . ?
N002 N004 1.267(3) . ?
N002 C005 1.477(3) . ?
N002 B01O 1.632(3) . ?
N003 N004 1.367(3) . ?
N003 B1 1.453(3) . ?
C005 C006 1.343(3) . ?
C005 C00E 1.489(3) . ?
C006 C00A 1.481(3) . ?
C006 C007 1.496(3) . ?
C007 C014 1.393(3) . ?
C007 C00Y 1.396(3) . ?
C008 C00F 1.382(3) . ?
C008 C00D 1.407(3) . ?
C008 B01O 1.616(3) . ?
C009 C00M 1.397(3) . ?
C009 C00L 1.404(3) . ?
C009 B01O 1.620(3) . ?
C00A C00H 1.400(3) . ?
C00A C00G 1.401(3) . ?
C00B C015 1.395(4) . ?
C00B C00S 1.395(4) . ?
C00B C00N 1.481(3) . ?
C00C C00N 1.362(3) . ?
C00C C00O 1.475(3) . ?
C00C B01O 1.634(3) . ?
C00D C00W 1.392(3) . ?
C00D C00N 1.480(3) . ?
C00E C00T 1.391(3) . ?
C00E C00I 1.401(3) . ?
C00F C00X 1.400(3) . ?
C00F H00F 0.9500 . ?
C00G C00Z 1.400(3) . ?
C00G B1 1.575(4) . ?
C00H C00R 1.385(4) . ?
C00H H00H 0.9500 . ?
C00I C01D 1.382(4) . ?
C00I H00I 0.9500 . ?
C00J C00P 1.384(4) . ?
C00J C00M 1.392(4) . ?
C00J H00J 0.9500 . ?
C00K C00P 1.383(4) . ?
C00K C00L 1.390(4) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00O C00V 1.396(4) . ?
C00O C019 1.408(3) . ?
C00P H00P 0.9500 . ?
C00Q C00U 1.397(4) . ?
C00Q C018 1.401(4) . ?
C00Q B1 1.557(3) . ?
C00R C01C 1.378(4) . ?
C00R H00R 0.9500 . ?
C00S C01G 1.387(4) . ?
C00S H00S 0.9500 . ?
C00T C01E 1.390(4) . ?
C00T H00T 0.9500 . ?
C00U C01L 1.393(4) . ?
C00U H00U 0.9500 . ?
C00V C01I 1.386(4) . ?
C00V H00V 0.9500 . ?
C00W C010 1.392(4) . ?
C00W H00W 0.9500 . ?
C00X C010 1.388(4) . ?
C00X H00X 0.9500 . ?
C00Y C011 1.377(4) . ?
C00Y H00Y 0.9500 . ?
C00Z C01C 1.384(4) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 C01B 1.388(4) . ?
C011 H011 0.9500 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 C01D 1.385(4) . ?
C013 C01E 1.385(4) . ?
C013 H013 0.9500 . ?
C014 C01F 1.387(4) . ?
C014 H014 0.9500 . ?
C015 C01A 1.387(4) . ?
C015 H015 0.9500 . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C016 H01F 0.9800 . ?
C017 H01G 0.9800 . ?
C017 H01H 0.9800 . ?
C017 H01I 0.9800 . ?
C018 C01K 1.385(4) . ?
C018 H018 0.9500 . ?
C019 C01J 1.390(4) . ?
C019 H019 0.9500 . ?
C01A C01H 1.387(4) . ?
C01A H01J 0.9500 . ?
C01B C01F 1.380(4) . ?
C01B H01K 0.9500 . ?
C01C H01L 0.9500 . ?
C01D H01M 0.9500 . ?
C01E H01N 0.9500 . ?
C01F H01O 0.9500 . ?
C01G C01H 1.379(4) . ?
C01G H01P 0.9500 . ?
C01H H01Q 0.9500 . ?
C01I C01N 1.377(4) . ?
C01I H01R 0.9500 . ?
C01J C01N 1.379(4) . ?
C01J H01S 0.9500 . ?
C01K C01M 1.376(5) . ?
C01K H01T 0.9500 . ?
C01L C01M 1.376(5) . ?
C01L H01U 0.9500 . ?
C01M H01V 0.9500 . ?
C01N H01W 0.9500 . ?
C1_1 C2_1 1.454(16) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C3_1 1.3900 . ?
C2_1 C7_1 1.3900 . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3900 . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3900 . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.3900 . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
C1_2 C2_2 1.433(10) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 C3_2 1.3900 . ?
C2_2 C7_2 1.3900 . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3900 . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3900 . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.3900 . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7_2 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
N003 Si01 C012 107.02(11) . . ?
N003 Si01 C017 105.54(11) . . ?
C012 Si01 C017 112.73(13) . . ?
N003 Si01 C016 109.35(10) . . ?
C012 Si01 C016 112.28(13) . . ?
C017 Si01 C016 109.62(12) . . ?
N004 N002 C005 125.32(18) . . ?
N004 N002 B01O 115.93(18) . . ?
C005 N002 B01O 117.83(17) . . ?
N004 N003 B1 120.96(19) . . ?
N004 N003 Si01 109.12(14) . . ?
B1 N003 Si01 124.86(16) . . ?
N002 N004 N003 117.76(19) . . ?
C006 C005 N002 120.7(2) . . ?
C006 C005 C00E 127.4(2) . . ?
N002 C005 C00E 111.23(19) . . ?
C005 C006 C00A 121.0(2) . . ?
C005 C006 C007 123.3(2) . . ?
C00A C006 C007 115.5(2) . . ?
C014 C007 C00Y 118.9(2) . . ?
C014 C007 C006 120.7(2) . . ?
C00Y C007 C006 120.3(2) . . ?
C00F C008 C00D 118.9(2) . . ?
C00F C008 B01O 132.7(2) . . ?
C00D C008 B01O 108.2(2) . . ?
C00M C009 C00L 116.5(2) . . ?
C00M C009 B01O 124.6(2) . . ?
C00L C009 B01O 118.7(2) . . ?
C00H C00A C00G 120.3(2) . . ?
C00H C00A C006 124.1(2) . . ?
C00G C00A C006 115.4(2) . . ?
C015 C00B C00S 118.0(2) . . ?
C015 C00B C00N 120.5(2) . . ?
C00S C00B C00N 121.5(2) . . ?
C00N C00C C00O 124.6(2) . . ?
C00N C00C B01O 109.0(2) . . ?
C00O C00C B01O 126.4(2) . . ?
C00W C00D C008 121.1(2) . . ?
C00W C00D C00N 128.2(2) . . ?
C008 C00D C00N 110.7(2) . . ?
C00T C00E C00I 118.8(2) . . ?
C00T C00E C005 119.9(2) . . ?
C00I C00E C005 121.3(2) . . ?
C008 C00F C00X 120.6(2) . . ?
C008 C00F H00F 119.7 . . ?
C00X C00F H00F 119.7 . . ?
C00Z C00G C00A 118.6(2) . . ?
C00Z C00G B1 123.9(2) . . ?
C00A C00G B1 117.5(2) . . ?
C00R C00H C00A 119.8(2) . . ?
C00R C00H H00H 120.1 . . ?
C00A C00H H00H 120.1 . . ?
C01D C00I C00E 120.0(2) . . ?
C01D C00I H00I 120.0 . . ?
C00E C00I H00I 120.0 . . ?
C00P C00J C00M 120.7(2) . . ?
C00P C00J H00J 119.7 . . ?
C00M C00J H00J 119.7 . . ?
C00P C00K C00L 119.9(2) . . ?
C00P C00K H00K 120.0 . . ?
C00L C00K H00K 120.0 . . ?
C00K C00L C009 122.2(2) . . ?
C00K C00L H00L 118.9 . . ?
C009 C00L H00L 118.9 . . ?
C00J C00M C009 121.5(2) . . ?
C00J C00M H00M 119.2 . . ?
C009 C00M H00M 119.2 . . ?
C00C C00N C00D 111.9(2) . . ?
C00C C00N C00B 126.7(2) . . ?
C00D C00N C00B 121.4(2) . . ?
C00V C00O C019 117.5(2) . . ?
C00V C00O C00C 120.2(2) . . ?
C019 C00O C00C 122.3(2) . . ?
C00K C00P C00J 119.2(2) . . ?
C00K C00P H00P 120.4 . . ?
C00J C00P H00P 120.4 . . ?
C00U C00Q C018 118.1(2) . . ?
C00U C00Q B1 122.6(2) . . ?
C018 C00Q B1 119.2(2) . . ?
C01C C00R C00H 120.2(2) . . ?
C01C C00R H00R 119.9 . . ?
C00H C00R H00R 119.9 . . ?
C01G C00S C00B 121.0(3) . . ?
C01G C00S H00S 119.5 . . ?
C00B C00S H00S 119.5 . . ?
C01E C00T C00E 120.9(2) . . ?
C01E C00T H00T 119.5 . . ?
C00E C00T H00T 119.5 . . ?
C01L C00U C00Q 120.6(3) . . ?
C01L C00U H00U 119.7 . . ?
C00Q C00U H00U 119.7 . . ?
C01I C00V C00O 121.1(3) . . ?
C01I C00V H00V 119.5 . . ?
C00O C00V H00V 119.5 . . ?
C010 C00W C00D 118.9(2) . . ?
C010 C00W H00W 120.5 . . ?
C00D C00W H00W 120.5 . . ?
C010 C00X C00F 119.8(2) . . ?
C010 C00X H00X 120.1 . . ?
C00F C00X H00X 120.1 . . ?
C011 C00Y C007 120.8(2) . . ?
C011 C00Y H00Y 119.6 . . ?
C007 C00Y H00Y 119.6 . . ?
C01C C00Z C00G 120.5(2) . . ?
C01C C00Z H00Z 119.7 . . ?
C00G C00Z H00Z 119.7 . . ?
C00X C010 C00W 120.7(2) . . ?
C00X C010 H010 119.7 . . ?
C00W C010 H010 119.7 . . ?
C00Y C011 C01B 119.9(3) . . ?
C00Y C011 H011 120.0 . . ?
C01B C011 H011 120.0 . . ?
Si01 C012 H01A 109.5 . . ?
Si01 C012 H01B 109.5 . . ?
H01A C012 H01B 109.5 . . ?
Si01 C012 H01C 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C01D C013 C01E 119.8(2) . . ?
C01D C013 H013 120.1 . . ?
C01E C013 H013 120.1 . . ?
C01F C014 C007 119.9(2) . . ?
C01F C014 H014 120.0 . . ?
C007 C014 H014 120.0 . . ?
C01A C015 C00B 121.2(3) . . ?
C01A C015 H015 119.4 . . ?
C00B C015 H015 119.4 . . ?
Si01 C016 H01D 109.5 . . ?
Si01 C016 H01E 109.5 . . ?
H01D C016 H01E 109.5 . . ?
Si01 C016 H01F 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
Si01 C017 H01G 109.5 . . ?
Si01 C017 H01H 109.5 . . ?
H01G C017 H01H 109.5 . . ?
Si01 C017 H01I 109.5 . . ?
H01G C017 H01I 109.5 . . ?
H01H C017 H01I 109.5 . . ?
C01K C018 C00Q 120.8(3) . . ?
C01K C018 H018 119.6 . . ?
C00Q C018 H018 119.6 . . ?
C01J C019 C00O 120.8(3) . . ?
C01J C019 H019 119.6 . . ?
C00O C019 H019 119.6 . . ?
C01H C01A C015 119.7(3) . . ?
C01H C01A H01J 120.1 . . ?
C015 C01A H01J 120.1 . . ?
C01F C01B C011 119.7(2) . . ?
C01F C01B H01K 120.1 . . ?
C011 C01B H01K 120.1 . . ?
C00R C01C C00Z 120.6(2) . . ?
C00R C01C H01L 119.7 . . ?
C00Z C01C H01L 119.7 . . ?
C00I C01D C013 120.7(3) . . ?
C00I C01D H01M 119.6 . . ?
C013 C01D H01M 119.6 . . ?
C013 C01E C00T 119.7(3) . . ?
C013 C01E H01N 120.1 . . ?
C00T C01E H01N 120.1 . . ?
C01B C01F C014 120.6(3) . . ?
C01B C01F H01O 119.7 . . ?
C014 C01F H01O 119.7 . . ?
C01H C01G C00S 120.1(3) . . ?
C01H C01G H01P 120.0 . . ?
C00S C01G H01P 120.0 . . ?
C01G C01H C01A 120.0(3) . . ?
C01G C01H H01Q 120.0 . . ?
C01A C01H H01Q 120.0 . . ?
C01N C01I C00V 120.5(3) . . ?
C01N C01I H01R 119.7 . . ?
C00V C01I H01R 119.7 . . ?
C01N C01J C019 120.2(3) . . ?
C01N C01J H01S 119.9 . . ?
C019 C01J H01S 119.9 . . ?
C01M C01K C018 120.0(3) . . ?
C01M C01K H01T 120.0 . . ?
C018 C01K H01T 120.0 . . ?
C01M C01L C00U 119.9(3) . . ?
C01M C01L H01U 120.1 . . ?
C00U C01L H01U 120.1 . . ?
C01L C01M C01K 120.5(3) . . ?
C01L C01M H01V 119.7 . . ?
C01K C01M H01V 119.7 . . ?
C01I C01N C01J 119.8(3) . . ?
C01I C01N H01W 120.1 . . ?
C01J C01N H01W 120.1 . . ?
C008 B01O C009 110.97(19) . . ?
C008 B01O N002 110.83(18) . . ?
C009 B01O N002 110.42(19) . . ?
C008 B01O C00C 99.88(18) . . ?
C009 B01O C00C 116.6(2) . . ?
N002 B01O C00C 107.62(18) . . ?
N003 B1 C00Q 119.0(2) . . ?
N003 B1 C00G 118.4(2) . . ?
C00Q B1 C00G 122.5(2) . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C3_1 C2_1 C7_1 120.0 . . ?
C3_1 C2_1 C1_1 121.8(10) . . ?
C7_1 C2_1 C1_1 118.0(10) . . ?
C2_1 C3_1 C4_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C7_1 C6_1 C5_1 120.0 . . ?
C7_1 C6_1 H6_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C6_1 C7_1 C2_1 120.0 . . ?
C6_1 C7_1 H7_1 120.0 . . ?
C2_1 C7_1 H7_1 120.0 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C3_2 C2_2 C7_2 120.0 . . ?
C3_2 C2_2 C1_2 118.1(7) . . ?
C7_2 C2_2 C1_2 121.9(7) . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C7_2 C6_2 C5_2 120.0 . . ?
C7_2 C6_2 H6_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C6_2 C7_2 C2_2 120.0 . . ?
C6_2 C7_2 H7_2 120.0 . . ?
C2_2 C7_2 H7_2 120.0 . . ?

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
C012 Si01 N003 N004 -76.73(17) . . . . ?
C017 Si01 N003 N004 43.57(17) . . . . ?
C016 Si01 N003 N004 161.42(16) . . . . ?
C012 Si01 N003 B1 128.5(2) . . . . ?
C017 Si01 N003 B1 -111.2(2) . . . . ?
C016 Si01 N003 B1 6.6(2) . . . . ?
C005 N002 N004 N003 -6.6(3) . . . . ?
B01O N002 N004 N003 -175.39(18) . . . . ?
B1 N003 N004 N002 -46.2(3) . . . . ?
Si01 N003 N004 N002 157.85(16) . . . . ?
N004 N002 C005 C006 89.9(3) . . . . ?
B01O N002 C005 C006 -101.6(2) . . . . ?
N004 N002 C005 C00E -99.0(2) . . . . ?
B01O N002 C005 C00E 69.5(2) . . . . ?
N002 C005 C006 C00A -15.4(3) . . . . ?
C00E C005 C006 C00A 175.0(2) . . . . ?
N002 C005 C006 C007 170.0(2) . . . . ?
C00E C005 C006 C007 0.5(4) . . . . ?
C005 C006 C007 C014 79.6(3) . . . . ?
C00A C006 C007 C014 -95.2(3) . . . . ?
C005 C006 C007 C00Y -105.4(3) . . . . ?
C00A C006 C007 C00Y 79.8(3) . . . . ?
C005 C006 C00A C00H 129.0(3) . . . . ?
C007 C006 C00A C00H -56.0(3) . . . . ?
C005 C006 C00A C00G -55.3(3) . . . . ?
C007 C006 C00A C00G 119.7(2) . . . . ?
C00F C008 C00D C00W 0.6(3) . . . . ?
B01O C008 C00D C00W -174.5(2) . . . . ?
C00F C008 C00D C00N 179.7(2) . . . . ?
B01O C008 C00D C00N 4.6(3) . . . . ?
C006 C005 C00E C00T -140.9(3) . . . . ?
N002 C005 C00E C00T 48.7(3) . . . . ?
C006 C005 C00E C00I 40.0(4) . . . . ?
N002 C005 C00E C00I -130.4(2) . . . . ?
C00D C008 C00F C00X 0.9(4) . . . . ?
B01O C008 C00F C00X 174.5(2) . . . . ?
C00H C00A C00G C00Z -1.5(3) . . . . ?
C006 C00A C00G C00Z -177.3(2) . . . . ?
C00H C00A C00G B1 175.4(2) . . . . ?
C006 C00A C00G B1 -0.5(3) . . . . ?
C00G C00A C00H C00R 1.3(4) . . . . ?
C006 C00A C00H C00R 176.8(2) . . . . ?
C00T C00E C00I C01D 2.2(4) . . . . ?
C005 C00E C00I C01D -178.7(2) . . . . ?
C00P C00K C00L C009 0.1(4) . . . . ?
C00M C009 C00L C00K 0.3(4) . . . . ?
B01O C009 C00L C00K 175.1(2) . . . . ?
C00P C00J C00M C009 0.0(4) . . . . ?
C00L C009 C00M C00J -0.3(3) . . . . ?
B01O C009 C00M C00J -174.8(2) . . . . ?
C00O C00C C00N C00D 176.7(2) . . . . ?
B01O C00C C00N C00D -2.6(3) . . . . ?
C00O C00C C00N C00B -4.3(4) . . . . ?
B01O C00C C00N C00B 176.4(2) . . . . ?
C00W C00D C00N C00C 177.7(2) . . . . ?
C008 C00D C00N C00C -1.3(3) . . . . ?
C00W C00D C00N C00B -1.4(4) . . . . ?
C008 C00D C00N C00B 179.6(2) . . . . ?
C015 C00B C00N C00C 129.6(3) . . . . ?
C00S C00B C00N C00C -49.6(4) . . . . ?
C015 C00B C00N C00D -51.5(3) . . . . ?
C00S C00B C00N C00D 129.3(3) . . . . ?
C00N C00C C00O C00V 140.1(3) . . . . ?
B01O C00C C00O C00V -40.7(3) . . . . ?
C00N C00C C00O C019 -41.0(4) . . . . ?
B01O C00C C00O C019 138.2(2) . . . . ?
C00L C00K C00P C00J -0.5(4) . . . . ?
C00M C00J C00P C00K 0.4(4) . . . . ?
C00A C00H C00R C01C -0.6(4) . . . . ?
C015 C00B C00S C01G -0.4(4) . . . . ?
C00N C00B C00S C01G 178.9(2) . . . . ?
C00I C00E C00T C01E -1.5(4) . . . . ?
C005 C00E C00T C01E 179.4(2) . . . . ?
C018 C00Q C00U C01L 2.0(4) . . . . ?
B1 C00Q C00U C01L 178.9(3) . . . . ?
C019 C00O C00V C01I 1.9(4) . . . . ?
C00C C00O C00V C01I -179.1(2) . . . . ?
C008 C00D C00W C010 -2.0(4) . . . . ?
C00N C00D C00W C010 179.1(2) . . . . ?
C008 C00F C00X C010 -0.9(4) . . . . ?
C014 C007 C00Y C011 1.7(4) . . . . ?
C006 C007 C00Y C011 -173.4(2) . . . . ?
C00A C00G C00Z C01C 0.9(4) . . . . ?
B1 C00G C00Z C01C -175.7(2) . . . . ?
C00F C00X C010 C00W -0.5(4) . . . . ?
C00D C00W C010 C00X 2.0(4) . . . . ?
C007 C00Y C011 C01B -0.4(4) . . . . ?
C00Y C007 C014 C01F -0.9(4) . . . . ?
C006 C007 C014 C01F 174.2(2) . . . . ?
C00S C00B C015 C01A -0.2(4) . . . . ?
C00N C00B C015 C01A -179.4(2) . . . . ?
C00U C00Q C018 C01K 1.4(4) . . . . ?
B1 C00Q C018 C01K -175.7(2) . . . . ?
C00V C00O C019 C01J -1.0(4) . . . . ?
C00C C00O C019 C01J -180.0(2) . . . . ?
C00B C015 C01A C01H 0.3(4) . . . . ?
C00Y C011 C01B C01F -1.8(4) . . . . ?
C00H C00R C01C C00Z 0.0(4) . . . . ?
C00G C00Z C01C C00R -0.2(4) . . . . ?
C00E C00I C01D C013 -1.5(4) . . . . ?
C01E C013 C01D C00I -0.1(4) . . . . ?
C01D C013 C01E C00T 0.8(4) . . . . ?
C00E C00T C01E C013 0.0(4) . . . . ?
C011 C01B C01F C014 2.6(4) . . . . ?
C007 C014 C01F C01B -1.3(4) . . . . ?
C00B C00S C01G C01H 0.9(4) . . . . ?
C00S C01G C01H C01A -0.7(5) . . . . ?
C015 C01A C01H C01G 0.2(5) . . . . ?
C00O C00V C01I C01N -1.3(4) . . . . ?
C00O C019 C01J C01N -0.5(4) . . . . ?
C00Q C018 C01K C01M -3.1(4) . . . . ?
C00Q C00U C01L C01M -3.7(4) . . . . ?
C00U C01L C01M C01K 1.9(5) . . . . ?
C018 C01K C01M C01L 1.4(5) . . . . ?
C00V C01I C01N C01J -0.2(5) . . . . ?
C019 C01J C01N C01I 1.1(4) . . . . ?
C00F C008 B01O C009 -56.1(3) . . . . ?
C00D C008 B01O C009 118.1(2) . . . . ?
C00F C008 B01O N002 67.0(3) . . . . ?
C00D C008 B01O N002 -118.8(2) . . . . ?
C00F C008 B01O C00C -179.7(2) . . . . ?
C00D C008 B01O C00C -5.6(2) . . . . ?
C00M C009 B01O C008 97.7(3) . . . . ?
C00L C009 B01O C008 -76.7(3) . . . . ?
C00M C009 B01O N002 -25.6(3) . . . . ?
C00L C009 B01O N002 160.0(2) . . . . ?
C00M C009 B01O C00C -148.8(2) . . . . ?
C00L C009 B01O C00C 36.8(3) . . . . ?
N004 N002 B01O C008 -177.16(19) . . . . ?
C005 N002 B01O C008 13.2(3) . . . . ?
N004 N002 B01O C009 -53.8(2) . . . . ?
C005 N002 B01O C009 136.6(2) . . . . ?
N004 N002 B01O C00C 74.6(2) . . . . ?
C005 N002 B01O C00C -95.0(2) . . . . ?
C00N C00C B01O C008 4.9(2) . . . . ?
C00O C00C B01O C008 -174.4(2) . . . . ?
C00N C00C B01O C009 -114.7(2) . . . . ?
C00O C00C B01O C009 66.0(3) . . . . ?
C00N C00C B01O N002 120.6(2) . . . . ?
C00O C00C B01O N002 -58.6(3) . . . . ?
N004 N003 B1 C00Q 157.0(2) . . . . ?
Si01 N003 B1 C00Q -51.0(3) . . . . ?
N004 N003 B1 C00G -27.4(3) . . . . ?
Si01 N003 B1 C00G 124.7(2) . . . . ?
C00U C00Q B1 N003 140.7(2) . . . . ?
C018 C00Q B1 N003 -42.4(3) . . . . ?
C00U C00Q B1 C00G -34.8(4) . . . . ?
C018 C00Q B1 C00G 142.1(2) . . . . ?
C00Z C00G B1 N003 -95.9(3) . . . . ?
C00A C00G B1 N003 87.5(3) . . . . ?
C00Z C00G B1 C00Q 79.7(3) . . . . ?
C00A C00G B1 C00Q -97.0(3) . . . . ?
C7_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C1_1 C2_1 C3_1 C4_1 -173.9(15) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0 . . . . ?
C4_1 C5_1 C6_1 C7_1 0.0 . . . . ?
C5_1 C6_1 C7_1 C2_1 0.0 . . . . ?
C3_1 C2_1 C7_1 C6_1 0.0 . . . . ?
C1_1 C2_1 C7_1 C6_1 174.1(14) . . . . ?
C7_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C1_2 C2_2 C3_2 C4_2 178.5(9) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C4_2 C5_2 C6_2 C7_2 0.0 . . . . ?
C5_2 C6_2 C7_2 C2_2 0.0 . . . . ?
C3_2 C2_2 C7_2 C6_2 0.0 . . . . ?
C1_2 C2_2 C7_2 C6_2 -178.4(9) . . . . ?


####################################################################### 
# 
# 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_1-OPEt3
_database_code_depnum_ccdc_archive 'CCDC 2360677'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;University of Wurzburg
Germany
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4d (K.Radacki, 2005-23)'
_audit_creation_date             2023-05-09
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C32 H34 B O P'
_chemical_formula_sum            'C32 H34 B O P'
_chemical_formula_weight         476.37
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'
O O 0.0492 0.0322 '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'

_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                   12.3326(2)
_cell_length_b                   16.0720(2)
_cell_length_c                   13.3588(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.4270(10)
_cell_angle_gamma                90
_cell_volume                     2645.47(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17839
_cell_measurement_theta_min      4.5580
_cell_measurement_theta_max      74.9540

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) 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 0.0542
0 0 -1 0.0608
0 1 0 0.0727
0 -1 0 0.0443
0 1 1 0.0599
0 1 -1 0.0603
0 1 2 0.0561
1 2 1 0.0621
-1 -2 -1 0.0534
1 2 0 0.0598
2 2 1 0.0725
-1 -2 0 0.0610
-1 2 -2 0.0546
1 -2 2 0.0566
1 1 0 0.0664
-1 1 -1 0.0483
2 0 1 0.0800
1 -1 1 0.0639
-2 1 2 0.0404
1 2 -1 0.0585
2 -1 -1 0.0656
-2 0 1 0.0455

_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.891
_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     41.00  75.00   0.50    0.10    --   85.25-100.00 147.87   68
  2  ω     53.00  91.00   0.50    0.10    --   85.25-113.00-158.32   76
  3  ω     53.00  82.00   0.50    0.10    --   85.25-116.00-159.48   58
  4  ω     37.00  63.00   0.50    0.10    --   82.23-112.00  30.00   52
  5  ω   -126.00-101.00   0.50    0.10    --  -79.50-120.00 -97.83   50
  6  ω   -117.00 -85.00   0.50    0.10    --  -70.00 -54.00  13.87   64
  7  ω    108.00 137.00   0.50    0.10    --   85.25  36.00  70.41   58
  8  ω     58.00  87.00   0.50    0.10    --   85.25-119.00 175.31   58
  9  ω   -125.00 -99.00   0.50    0.10    --  -79.50-118.00 150.04   52
 10  ω   -100.00 -75.00   0.50    0.10    --  -50.00 -44.00 -30.01   50
 11  ω     43.00  78.00   0.50    0.10    --   85.25 -94.00-148.65   70
 12  ω   -115.00 -84.00   0.50    0.10    --  -66.00 -49.00  95.39   62
 13  ω     49.00  75.00   0.50    0.10    --   85.25-111.00 134.40   52
 14  ω    104.00 130.00   0.50    0.10    --   85.25 113.00-139.14   52
 15  ω     48.00  92.00   0.50    0.10    --   85.25 -94.00 -19.56   88
 16  ω     42.00  87.00   0.50    0.10    --   85.25-120.00 127.70   90
 17  ω   -126.00 -92.00   0.50    0.10    --  -79.50 -55.00 149.39   68
 18  ω     52.00  97.00   0.50    0.10    --   85.25-114.00 -69.72   90
 19  ω   -103.00 -68.00   0.50    0.10    --  -54.00 -49.00 156.87   70
 20  ω     43.00  69.00   0.50    0.10    --   85.25-102.00  63.33   52
 21  ω    100.00 131.00   0.50    0.10    --   85.25 125.00  33.51   62
 22  ω   -126.00-101.00   0.50    0.10    --  -79.50 -59.00  12.45   50
 23  ω     60.00  90.00   0.50    0.10    --   85.25 -98.00-115.40   60
 24  ω     47.00  73.00   0.50    0.10    --   82.23-112.00-180.00   52
 25  ω     50.00  90.00   0.50    0.10    --   85.25 -94.00  26.54   80
 26  ω   -123.00 -93.00   0.50    0.10    --  -79.50 -50.00-128.55   60
 27  ω     44.00  92.00   0.50    0.10    --   85.25 -95.00 -68.28   96
 28  ω     47.00  78.00   0.50    0.10    --   85.25 -89.00  41.11   62
 29  ω    -76.00 -42.00   0.50    0.10    --  -79.50 106.00 114.28   68
 30  ω   -126.00 -95.00   0.50    0.10    --  -79.50-129.00-170.28   62
 31  ω    106.00 131.00   0.50    0.10    --   85.25  61.00-151.84   50
 32  ω     40.00  77.00   0.50    0.10    --   85.25-139.00 129.36   74
 33  ω     67.00 124.00   0.50    0.10    --   85.25  18.00-118.03  114
 34  ω     93.00 119.00   0.50    0.10    --   85.25  22.00 -30.37   52
 35  ω     46.00  71.00   0.50    0.10    --   85.25-127.00 -15.24   50
 36  ω     64.00  94.00   0.50    0.10    --   85.25-133.00  -2.28   60
 37  ω     97.00 122.00   0.50    0.10    --   85.25  61.00  55.89   50
 38  ω     84.00 111.00   0.50    0.10    --   85.25  23.00  12.16   54
 39  ω     46.00  71.00   0.50    0.10    --   85.25 -77.00-176.38   50
 40  ω    107.00 133.00   0.50    0.10    --   82.23  15.00-180.00   52
 41  ω     77.00 113.00   0.50    0.10    --   64.91  39.00-130.82   72
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0221704000
_diffrn_orient_matrix_UB_12      0.0505172000
_diffrn_orient_matrix_UB_13      0.0949945000
_diffrn_orient_matrix_UB_21      -0.1226784000
_diffrn_orient_matrix_UB_22      -0.0152561000
_diffrn_orient_matrix_UB_23      -0.0173848000
_diffrn_orient_matrix_UB_31      0.0092285000
_diffrn_orient_matrix_UB_32      -0.0800097000
_diffrn_orient_matrix_UB_33      0.0632794000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            28954
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.306
_diffrn_reflns_theta_max         75.343
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5420
_reflns_number_gt                4716
_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 1.171.41.112a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'"
_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          
;
 The atomic displacement parameters of atoms in the disordered benzene moiety 
 were restraint with RIGU keyword in ShelXL input ('enhanced rigid bond' 
 restraint for all bonds in the connectivity list). The displacement 
 parameters of atoms atoms in the disordered benzene moiety were restrained 
 to the same value with similarity restraint SIMU.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0506P)²+1.2493P] 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         5420
_refine_ls_number_parameters     350
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.048
_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
P001 P 0.90425(3) 0.70099(2) 0.72988(3) 0.02043(11) Uani 1 1 d . . . . .
O002 O 0.84121(8) 0.65544(7) 0.64578(8) 0.0215(2) Uani 1 1 d . . . . .
C003 C 0.64475(13) 0.71007(9) 0.60752(11) 0.0206(3) Uani 1 1 d . . . . .
C004 C 0.56748(13) 0.71557(9) 0.67681(11) 0.0219(3) Uani 1 1 d . . . . .
C005 C 0.66507(13) 0.59381(10) 0.72946(11) 0.0222(3) Uani 1 1 d . . . . .
C006 C 0.57696(13) 0.64561(10) 0.74954(11) 0.0223(3) Uani 1 1 d . . . . .
C007 C 0.72278(13) 0.55634(9) 0.54362(11) 0.0217(3) Uani 1 1 d . . . . .
C008 C 0.70857(13) 0.74906(10) 0.43943(12) 0.0231(3) Uani 1 1 d . . . . .
H008 H 0.718422 0.691568 0.426033 0.028 Uiso 1 1 calc R U . . .
C009 C 0.68281(13) 0.91721(10) 0.47648(13) 0.0257(3) Uani 1 1 d . . . . .
H009 H 0.673785 0.974900 0.489200 0.031 Uiso 1 1 calc R U . . .
C00B C 0.63288(14) 0.53889(11) 0.47963(12) 0.0264(3) Uani 1 1 d . . . . .
H00B H 0.569656 0.572288 0.483622 0.032 Uiso 1 1 calc R U . . .
C00C C 0.73619(13) 0.80724(10) 0.36824(12) 0.0250(3) Uani 1 1 d . . . . .
H00C H 0.763018 0.789237 0.306234 0.030 Uiso 1 1 calc R U . . .
C00D C 0.66639(12) 0.77335(9) 0.53080(11) 0.0202(3) Uani 1 1 d . . . . .
C00E C 0.72487(13) 0.89135(10) 0.38704(12) 0.0261(3) Uani 1 1 d . . . . .
H00E H 0.745789 0.931158 0.338956 0.031 Uiso 1 1 calc R U . . .
C00F C 0.65380(13) 0.85914(10) 0.54762(12) 0.0232(3) Uani 1 1 d . . . . .
H00F H 0.625001 0.877677 0.608577 0.028 Uiso 1 1 calc R U . . .
C00G C 0.83425(14) 0.79072(10) 0.77506(12) 0.0265(3) Uani 1 1 d . . . . .
H00A H 0.808584 0.824753 0.717005 0.032 Uiso 1 1 calc R U . . .
H00D H 0.769604 0.771912 0.810272 0.032 Uiso 1 1 calc R U . . .
C00H C 0.81352(14) 0.50502(10) 0.53428(13) 0.0278(4) Uani 1 1 d . . . . .
H00H H 0.876570 0.515048 0.575861 0.033 Uiso 1 1 calc R U . . .
C00I C 1.02914(13) 0.73296(11) 0.67744(12) 0.0273(4) Uani 1 1 d . . . . .
H00G H 1.068059 0.771011 0.724868 0.033 Uiso 1 1 calc R U . . .
H00I H 1.075553 0.683495 0.668409 0.033 Uiso 1 1 calc R U . . .
C00J C 0.68154(13) 0.52342(10) 0.78852(12) 0.0260(3) Uani 1 1 d . . . . .
H00J H 0.740142 0.487062 0.775905 0.031 Uiso 1 1 calc R U . . .
C00K C 0.50746(14) 0.62791(10) 0.82579(12) 0.0272(4) Uani 1 1 d . . . . .
H00K H 0.448081 0.663641 0.837953 0.033 Uiso 1 1 calc R U . . .
C00L C 0.93494(14) 0.63321(10) 0.83430(12) 0.0266(3) Uani 1 1 d . . . . .
H00L H 0.991120 0.659522 0.878985 0.032 Uiso 1 1 calc R U . . .
H00M H 0.868931 0.625743 0.873005 0.032 Uiso 1 1 calc R U . . .
C00M C 0.52580(15) 0.55735(11) 0.88406(13) 0.0303(4) Uani 1 1 d . . . . .
H00N H 0.478510 0.544611 0.936248 0.036 Uiso 1 1 calc R U . . .
C00N C 0.63303(16) 0.47408(11) 0.41018(13) 0.0326(4) Uani 1 1 d . . . . .
H00O H 0.570750 0.464075 0.367591 0.039 Uiso 1 1 calc R U . . .
C00O C 0.61267(15) 0.50540(11) 0.86653(13) 0.0291(4) Uani 1 1 d . . . . .
H00P H 0.625535 0.457678 0.907291 0.035 Uiso 1 1 calc R U . . .
C00P C 0.97542(15) 0.54801(11) 0.80122(14) 0.0314(4) Uani 1 1 d . . . . .
H00Q H 0.991501 0.513357 0.860366 0.047 Uiso 1 1 calc R U . . .
H00R H 1.041397 0.554999 0.763710 0.047 Uiso 1 1 calc R U . . .
H00S H 0.919295 0.521059 0.758397 0.047 Uiso 1 1 calc R U . . .
C00Q C 0.90411(16) 0.84542(11) 0.84637(13) 0.0337(4) Uani 1 1 d . . . . .
H00T H 0.857902 0.886404 0.878234 0.050 Uiso 1 1 calc R U . . .
H00U H 0.959059 0.874326 0.808468 0.050 Uiso 1 1 calc R U . . .
H00V H 0.940004 0.810479 0.897954 0.050 Uiso 1 1 calc R U . . .
C00S C 0.81406(16) 0.43967(11) 0.46581(14) 0.0343(4) Uani 1 1 d . . . . .
H00W H 0.876545 0.405441 0.461941 0.041 Uiso 1 1 calc R U . . .
C00T C 0.72385(17) 0.42449(11) 0.40344(13) 0.0348(4) Uani 1 1 d . . . . .
H00X H 0.724372 0.380262 0.356289 0.042 Uiso 1 1 calc R U . . .
B00V B 0.72014(14) 0.62765(11) 0.62898(13) 0.0204(3) Uani 1 1 d . . . . .
C00W C 1.01085(17) 0.77682(14) 0.57677(15) 0.0426(5) Uani 1 1 d . . . . .
H00Y H 1.081105 0.789707 0.548815 0.064 Uiso 1 1 calc R U . . .
H00Z H 0.970441 0.828512 0.586356 0.064 Uiso 1 1 calc R U . . .
H010 H 0.969281 0.740399 0.530525 0.064 Uiso 1 1 calc R U . . .
C1_1 C 0.4860(8) 0.7856(7) 0.6896(8) 0.0262(16) Uani 0.41(2) 1 d G U P A 1
C2_1 C 0.4020(9) 0.7980(7) 0.6185(7) 0.0270(13) Uani 0.41(2) 1 d G U P A 1
H2_1 H 0.402359 0.769680 0.556117 0.032 Uiso 0.41(2) 1 calc R U P A 1
C3_1 C 0.3175(8) 0.8518(6) 0.6387(8) 0.0300(14) Uani 0.41(2) 1 d G U P A 1
H3_1 H 0.260089 0.860340 0.590133 0.036 Uiso 0.41(2) 1 calc R U P A 1
C4_1 C 0.3170(7) 0.8933(5) 0.7300(9) 0.0339(15) Uani 0.41(2) 1 d G U P A 1
H4_1 H 0.259233 0.930085 0.743856 0.041 Uiso 0.41(2) 1 calc R U P A 1
C5_1 C 0.4010(9) 0.8809(6) 0.8012(7) 0.0347(14) Uani 0.41(2) 1 d G U P A 1
H5_1 H 0.400646 0.909172 0.863564 0.042 Uiso 0.41(2) 1 calc R U P A 1
C6_1 C 0.4855(9) 0.8270(7) 0.7809(7) 0.0279(13) Uani 0.41(2) 1 d G U P A 1
H6_1 H 0.542917 0.818513 0.829549 0.034 Uiso 0.41(2) 1 calc R U P A 1
C1_2 C 0.4747(5) 0.7751(5) 0.6854(6) 0.0201(9) Uani 0.59(2) 1 d G U P A 2
C2_2 C 0.4009(6) 0.7842(5) 0.6046(5) 0.0281(10) Uani 0.59(2) 1 d G U P A 2
H2_2 H 0.410080 0.753301 0.544896 0.034 Uiso 0.59(2) 1 calc R U P A 2
C3_2 C 0.3137(5) 0.8384(5) 0.6111(6) 0.0339(11) Uani 0.59(2) 1 d G U P A 2
H3_2 H 0.263214 0.844553 0.555880 0.041 Uiso 0.59(2) 1 calc R U P A 2
C4_2 C 0.3002(5) 0.8835(4) 0.6985(7) 0.0335(13) Uani 0.59(2) 1 d G U P A 2
H4_2 H 0.240603 0.920583 0.702918 0.040 Uiso 0.59(2) 1 calc R U P A 2
C5_2 C 0.3740(6) 0.8745(4) 0.7793(6) 0.0335(12) Uani 0.59(2) 1 d G U P A 2
H5_2 H 0.364856 0.905359 0.838973 0.040 Uiso 0.59(2) 1 calc R U P A 2
C6_2 C 0.4613(6) 0.8203(4) 0.7728(5) 0.0290(11) Uani 0.59(2) 1 d G U P A 2
H6_2 H 0.511723 0.814106 0.827991 0.035 Uiso 0.59(2) 1 calc R U P A 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
P001 O002 1.5260(11) . ?
P001 C00I 1.7939(17) . ?
P001 C00L 1.7975(16) . ?
P001 C00G 1.7981(16) . ?
O002 B00V 1.566(2) . ?
C003 C004 1.359(2) . ?
C003 C00D 1.476(2) . ?
C003 B00V 1.637(2) . ?
C004 C006 1.487(2) . ?
C004 C1_2 1.500(5) . ?
C004 C1_1 1.523(8) . ?
C005 C00J 1.389(2) . ?
C005 C006 1.404(2) . ?
C005 B00V 1.624(2) . ?
C006 C00K 1.388(2) . ?
C007 C00B 1.399(2) . ?
C007 C00H 1.400(2) . ?
C007 B00V 1.618(2) . ?
C008 C00C 1.386(2) . ?
C008 C00D 1.402(2) . ?
C008 H008 0.9500 . ?
C009 C00E 1.386(2) . ?
C009 C00F 1.390(2) . ?
C009 H009 0.9500 . ?
C00B C00N 1.395(2) . ?
C00B H00B 0.9500 . ?
C00C C00E 1.383(2) . ?
C00C H00C 0.9500 . ?
C00D C00F 1.407(2) . ?
C00E H00E 0.9500 . ?
C00F H00F 0.9500 . ?
C00G C00Q 1.534(2) . ?
C00G H00A 0.9900 . ?
C00G H00D 0.9900 . ?
C00H C00S 1.393(2) . ?
C00H H00H 0.9500 . ?
C00I C00W 1.527(2) . ?
C00I H00G 0.9900 . ?
C00I H00I 0.9900 . ?
C00J C00O 1.402(2) . ?
C00J H00J 0.9500 . ?
C00K C00M 1.389(2) . ?
C00K H00K 0.9500 . ?
C00L C00P 1.529(2) . ?
C00L H00L 0.9900 . ?
C00L H00M 0.9900 . ?
C00M C00O 1.386(2) . ?
C00M H00N 0.9500 . ?
C00N C00T 1.381(3) . ?
C00N H00O 0.9500 . ?
C00O H00P 0.9500 . ?
C00P H00Q 0.9800 . ?
C00P H00R 0.9800 . ?
C00P H00S 0.9800 . ?
C00Q H00T 0.9800 . ?
C00Q H00U 0.9800 . ?
C00Q H00V 0.9800 . ?
C00S C00T 1.383(3) . ?
C00S H00W 0.9500 . ?
C00T H00X 0.9500 . ?
C00W H00Y 0.9800 . ?
C00W H00Z 0.9800 . ?
C00W H010 0.9800 . ?
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C2_1 C3_1 1.3900 . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3900 . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3900 . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C2_2 C3_2 1.3900 . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3900 . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3900 . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 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
O002 P001 C00I 105.60(7) . . ?
O002 P001 C00L 111.38(7) . . ?
C00I P001 C00L 108.70(8) . . ?
O002 P001 C00G 113.26(7) . . ?
C00I P001 C00G 109.49(8) . . ?
C00L P001 C00G 108.29(8) . . ?
P001 O002 B00V 134.06(10) . . ?
C004 C003 C00D 125.49(14) . . ?
C004 C003 B00V 110.05(13) . . ?
C00D C003 B00V 124.13(13) . . ?
C003 C004 C006 110.95(14) . . ?
C003 C004 C1_2 130.8(3) . . ?
C006 C004 C1_2 118.1(3) . . ?
C003 C004 C1_1 127.6(5) . . ?
C006 C004 C1_1 121.3(5) . . ?
C00J C005 C006 118.04(14) . . ?
C00J C005 B00V 133.32(14) . . ?
C006 C005 B00V 108.28(13) . . ?
C00K C006 C005 121.72(15) . . ?
C00K C006 C004 126.89(15) . . ?
C005 C006 C004 111.32(13) . . ?
C00B C007 C00H 116.30(15) . . ?
C00B C007 B00V 122.23(14) . . ?
C00H C007 B00V 121.34(14) . . ?
C00C C008 C00D 121.35(15) . . ?
C00C C008 H008 119.3 . . ?
C00D C008 H008 119.3 . . ?
C00E C009 C00F 120.31(15) . . ?
C00E C009 H009 119.8 . . ?
C00F C009 H009 119.8 . . ?
C00N C00B C007 122.18(16) . . ?
C00N C00B H00B 118.9 . . ?
C007 C00B H00B 118.9 . . ?
C00E C00C C008 120.33(15) . . ?
C00E C00C H00C 119.8 . . ?
C008 C00C H00C 119.8 . . ?
C008 C00D C00F 117.35(14) . . ?
C008 C00D C003 119.82(14) . . ?
C00F C00D C003 122.68(14) . . ?
C00C C00E C009 119.59(15) . . ?
C00C C00E H00E 120.2 . . ?
C009 C00E H00E 120.2 . . ?
C009 C00F C00D 121.05(15) . . ?
C009 C00F H00F 119.5 . . ?
C00D C00F H00F 119.5 . . ?
C00Q C00G P001 113.77(12) . . ?
C00Q C00G H00A 108.8 . . ?
P001 C00G H00A 108.8 . . ?
C00Q C00G H00D 108.8 . . ?
P001 C00G H00D 108.8 . . ?
H00A C00G H00D 107.7 . . ?
C00S C00H C007 121.92(17) . . ?
C00S C00H H00H 119.0 . . ?
C007 C00H H00H 119.0 . . ?
C00W C00I P001 112.28(12) . . ?
C00W C00I H00G 109.1 . . ?
P001 C00I H00G 109.1 . . ?
C00W C00I H00I 109.1 . . ?
P001 C00I H00I 109.1 . . ?
H00G C00I H00I 107.9 . . ?
C005 C00J C00O 120.78(15) . . ?
C005 C00J H00J 119.6 . . ?
C00O C00J H00J 119.6 . . ?
C006 C00K C00M 119.19(16) . . ?
C006 C00K H00K 120.4 . . ?
C00M C00K H00K 120.4 . . ?
C00P C00L P001 112.28(12) . . ?
C00P C00L H00L 109.1 . . ?
P001 C00L H00L 109.1 . . ?
C00P C00L H00M 109.1 . . ?
P001 C00L H00M 109.1 . . ?
H00L C00L H00M 107.9 . . ?
C00O C00M C00K 120.40(15) . . ?
C00O C00M H00N 119.8 . . ?
C00K C00M H00N 119.8 . . ?
C00T C00N C00B 119.89(17) . . ?
C00T C00N H00O 120.1 . . ?
C00B C00N H00O 120.1 . . ?
C00M C00O C00J 119.86(15) . . ?
C00M C00O H00P 120.1 . . ?
C00J C00O H00P 120.1 . . ?
C00L C00P H00Q 109.5 . . ?
C00L C00P H00R 109.5 . . ?
H00Q C00P H00R 109.5 . . ?
C00L C00P H00S 109.5 . . ?
H00Q C00P H00S 109.5 . . ?
H00R C00P H00S 109.5 . . ?
C00G C00Q H00T 109.5 . . ?
C00G C00Q H00U 109.5 . . ?
H00T C00Q H00U 109.5 . . ?
C00G C00Q H00V 109.5 . . ?
H00T C00Q H00V 109.5 . . ?
H00U C00Q H00V 109.5 . . ?
C00T C00S C00H 120.16(17) . . ?
C00T C00S H00W 119.9 . . ?
C00H C00S H00W 119.9 . . ?
C00N C00T C00S 119.54(16) . . ?
C00N C00T H00X 120.2 . . ?
C00S C00T H00X 120.2 . . ?
O002 B00V C007 104.80(12) . . ?
O002 B00V C005 114.01(12) . . ?
C007 B00V C005 111.53(13) . . ?
O002 B00V C003 109.00(12) . . ?
C007 B00V C003 118.56(13) . . ?
C005 B00V C003 99.29(12) . . ?
C00I C00W H00Y 109.5 . . ?
C00I C00W H00Z 109.5 . . ?
H00Y C00W H00Z 109.5 . . ?
C00I C00W H010 109.5 . . ?
H00Y C00W H010 109.5 . . ?
H00Z C00W H010 109.5 . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C2_1 C1_1 C004 120.4(6) . . ?
C6_1 C1_1 C004 118.7(6) . . ?
C1_1 C2_1 C3_1 120.0 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C4_1 C3_1 C2_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C4_1 C5_1 C6_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C1_1 C6_1 H6_1 120.0 . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 C004 118.9(4) . . ?
C6_2 C1_2 C004 121.1(4) . . ?
C3_2 C2_2 C1_2 120.0 . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C1_2 C2_2 H2_2 120.0 . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C1_2 C6_2 H6_2 120.0 . . ?

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
C00I P001 O002 B00V -164.87(13) . . . . ?
C00L P001 O002 B00V 77.30(15) . . . . ?
C00G P001 O002 B00V -45.06(15) . . . . ?
C00D C003 C004 C006 -173.30(14) . . . . ?
B00V C003 C004 C006 0.35(18) . . . . ?
C00D C003 C004 C1_2 11.4(5) . . . . ?
B00V C003 C004 C1_2 -174.9(4) . . . . ?
C00D C003 C004 C1_1 1.3(6) . . . . ?
B00V C003 C004 C1_1 175.0(6) . . . . ?
C00J C005 C006 C00K -0.1(2) . . . . ?
B00V C005 C006 C00K 173.99(15) . . . . ?
C00J C005 C006 C004 -177.19(14) . . . . ?
B00V C005 C006 C004 -3.12(17) . . . . ?
C003 C004 C006 C00K -175.10(16) . . . . ?
C1_2 C004 C006 C00K 0.8(4) . . . . ?
C1_1 C004 C006 C00K 9.9(6) . . . . ?
C003 C004 C006 C005 1.82(19) . . . . ?
C1_2 C004 C006 C005 177.8(4) . . . . ?
C1_1 C004 C006 C005 -173.2(5) . . . . ?
C00H C007 C00B C00N 0.0(2) . . . . ?
B00V C007 C00B C00N -176.01(15) . . . . ?
C00D C008 C00C C00E 1.5(2) . . . . ?
C00C C008 C00D C00F -0.4(2) . . . . ?
C00C C008 C00D C003 -175.94(15) . . . . ?
C004 C003 C00D C008 -151.16(16) . . . . ?
B00V C003 C00D C008 36.0(2) . . . . ?
C004 C003 C00D C00F 33.5(2) . . . . ?
B00V C003 C00D C00F -139.29(16) . . . . ?
C008 C00C C00E C009 -1.8(2) . . . . ?
C00F C009 C00E C00C 1.0(2) . . . . ?
C00E C009 C00F C00D 0.1(2) . . . . ?
C008 C00D C00F C009 -0.4(2) . . . . ?
C003 C00D C00F C009 175.04(15) . . . . ?
O002 P001 C00G C00Q -170.08(12) . . . . ?
C00I P001 C00G C00Q -52.51(15) . . . . ?
C00L P001 C00G C00Q 65.86(15) . . . . ?
C00B C007 C00H C00S -0.6(2) . . . . ?
B00V C007 C00H C00S 175.44(15) . . . . ?
O002 P001 C00I C00W 49.35(15) . . . . ?
C00L P001 C00I C00W 168.96(13) . . . . ?
C00G P001 C00I C00W -72.92(15) . . . . ?
C006 C005 C00J C00O -0.7(2) . . . . ?
B00V C005 C00J C00O -172.93(16) . . . . ?
C005 C006 C00K C00M 0.3(3) . . . . ?
C004 C006 C00K C00M 176.94(16) . . . . ?
O002 P001 C00L C00P 44.16(14) . . . . ?
C00I P001 C00L C00P -71.78(14) . . . . ?
C00G P001 C00L C00P 169.34(12) . . . . ?
C006 C00K C00M C00O 0.2(3) . . . . ?
C007 C00B C00N C00T 0.3(3) . . . . ?
C00K C00M C00O C00J -1.0(3) . . . . ?
C005 C00J C00O C00M 1.2(3) . . . . ?
C007 C00H C00S C00T 0.9(3) . . . . ?
C00B C00N C00T C00S 0.0(3) . . . . ?
C00H C00S C00T C00N -0.6(3) . . . . ?
P001 O002 B00V C007 -160.81(11) . . . . ?
P001 O002 B00V C005 -38.58(19) . . . . ?
P001 O002 B00V C003 71.31(17) . . . . ?
C00B C007 B00V O002 -153.93(14) . . . . ?
C00H C007 B00V O002 30.27(19) . . . . ?
C00B C007 B00V C005 82.24(18) . . . . ?
C00H C007 B00V C005 -93.56(17) . . . . ?
C00B C007 B00V C003 -32.1(2) . . . . ?
C00H C007 B00V C003 152.09(15) . . . . ?
C00J C005 B00V O002 -68.5(2) . . . . ?
C006 C005 B00V O002 118.74(14) . . . . ?
C00J C005 B00V C007 50.0(2) . . . . ?
C006 C005 B00V C007 -122.81(14) . . . . ?
C00J C005 B00V C003 175.81(17) . . . . ?
C006 C005 B00V C003 3.02(15) . . . . ?
C004 C003 B00V O002 -121.51(14) . . . . ?
C00D C003 B00V O002 52.26(18) . . . . ?
C004 C003 B00V C007 118.82(15) . . . . ?
C00D C003 B00V C007 -67.4(2) . . . . ?
C004 C003 B00V C005 -2.00(16) . . . . ?
C00D C003 B00V C005 171.76(14) . . . . ?
C003 C004 C1_1 C2_1 69.4(7) . . . . ?
C006 C004 C1_1 C2_1 -116.4(5) . . . . ?
C003 C004 C1_1 C6_1 -121.7(5) . . . . ?
C006 C004 C1_1 C6_1 52.4(7) . . . . ?
C6_1 C1_1 C2_1 C3_1 0.0 . . . . ?
C004 C1_1 C2_1 C3_1 168.7(9) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0 . . . . ?
C4_1 C5_1 C6_1 C1_1 0.0 . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0 . . . . ?
C004 C1_1 C6_1 C5_1 -168.9(9) . . . . ?
C003 C004 C1_2 C2_2 54.7(6) . . . . ?
C006 C004 C1_2 C2_2 -120.3(3) . . . . ?
C003 C004 C1_2 C6_2 -125.9(4) . . . . ?
C006 C004 C1_2 C6_2 59.1(5) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.0 . . . . ?
C004 C1_2 C2_2 C3_2 179.4(6) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0 . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0 . . . . ?
C004 C1_2 C6_2 C5_2 -179.4(6) . . . . ?


####################################################################### 
# 
# 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_1-THF
_database_code_depnum_ccdc_archive 'CCDC 2360679'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;University of Wurzburg
Germany
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4u (K.Radacki, 2005-23)'
_audit_creation_date             2024-04-10
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C30 H27 B O'
_chemical_formula_sum            'C30 H27 B O'
_chemical_formula_weight         414.32
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'
O O 0.0492 0.0322 '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                   10.9933(2)
_cell_length_b                   12.0387(2)
_cell_length_c                   17.7494(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.511(2)
_cell_angle_gamma                90
_cell_volume                     2252.18(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10233
_cell_measurement_theta_min      4.2370
_cell_measurement_theta_max      74.3090

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.19585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) 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 0.1193
0 0 1 0.1407
2 -1 -2 0.0525
-2 1 2 0.0558
1 0 2 0.1483
-1 0 -2 0.1277
1 0 0 0.0980
-1 0 0 0.0857
0 1 1 0.1264
0 -1 -1 0.1597
0 -2 1 0.1293
-2 1 1 0.0396
2 -1 -1 0.0739
1 0 -1 0.0395
-2 -1 2 0.0577
1 1 2 0.1218
-1 0 2 0.0787
0 -1 2 0.1337
-1 -1 2 0.0902
1 0 -2 0.0743

_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.948
_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   -118.00 -86.00   0.50    0.39    --  -69.77 -15.00 -60.00   64
  2  ω    -72.00 -34.00   0.50    0.39    --  -69.77 -15.00 -60.00   76
  3  ω    -71.00 -41.00   0.50    0.39    --  -76.38 -15.00 -30.00   60
  4  ω   -127.00 -77.00   0.50    0.39    --  -76.38 -15.00 -30.00  100
  5  ω   -108.00 -65.00   0.50    0.39    --  -60.28 -15.00  90.00   86
  6  ω   -108.00 -51.00   0.50    0.39    --  -76.38 -15.00-120.00  114
  7  ω   -125.00 -43.00   0.50    0.39    --  -76.38 -15.00-180.00  164
  8  ω    -74.00 -48.00   0.50    0.39    --  -76.38 112.00-180.00   52
  9  ω    -97.00 -33.00   0.50    0.39    --  -79.50 116.00-156.28  128
 10  ω    -97.00 -48.00   0.50    0.39    --  -79.50 116.00  31.76   98
 11  ω    -97.00 -37.00   0.50    0.39    --  -79.50 115.00 132.32  120
 12  ω    -60.00 -31.00   0.50    0.39    --  -76.38 112.00  90.00   58
 13  ω    -55.00 -26.00   0.50    0.39    --  -60.28 126.00  30.00   58
 14  ω     48.00 126.00   0.50    0.39    --   84.40  15.00 120.00  156
 15  ω     48.00 103.00   0.50    0.39    --   84.40  15.00 -90.00  110
 16  ω     65.00 135.00   0.50    0.39    --   84.40  15.00-180.00  140
 17  ω     25.00  51.00   0.50    0.39    --   71.40-126.00-150.00   52
 18  ω     20.00  54.00   0.50    0.39    --   58.64-126.00   0.00   68
 19  ω     31.00  56.00   0.50    0.39    --   71.40 -95.00  60.00   50
 20  ω     30.00  56.00   0.50    0.39    --   71.40 -95.00 120.00   52
 21  ω     32.00  93.00   0.50    0.39    --   76.43-112.00  30.00  122
 22  ω     48.00  93.00   0.50    0.39    --   76.43-112.00 -30.00   90
 23  ω     66.00  92.00   0.50    0.39    --   84.40 -95.00  60.00   52
 24  ω     25.00  52.00   0.50    0.39    --   58.64 -95.00   0.00   54
 25  ω     16.00  55.00   0.50    0.39    --   58.64 -95.00 -60.00   78
 26  ω     16.00  56.00   0.50    0.39    --   58.64 -95.00-150.00   80
 27  ω     65.00  92.00   0.50    0.39    --   84.40 -95.00-180.00   54
 28  ω     66.00  92.00   0.50    0.39    --   84.40 -95.00 -60.00   52
 29  ω     50.00  92.00   0.50    0.39    --   84.40 -95.00 -90.00   84
 30  ω     42.00  74.00   0.50    0.39    --   84.40 -95.00 -30.00   64
 31  ω     67.00  92.00   0.50    0.39    --   84.40 -95.00-120.00   50
 32  ω     63.00  88.00   0.50    0.39    --   84.40 -95.00-150.00   50
 33  ω     51.00  92.00   0.50    0.39    --   84.40 -95.00   0.00   82
 34  ω     42.00  92.00   0.50    0.39    --   84.40 -95.00  30.00  100
 35  ω     46.00  92.00   0.50    0.39    --   84.40 -95.00 120.00   92
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1315611000
_diffrn_orient_matrix_UB_12      -0.0158334000
_diffrn_orient_matrix_UB_13      -0.0593324000
_diffrn_orient_matrix_UB_21      0.0011947000
_diffrn_orient_matrix_UB_22      -0.1232576000
_diffrn_orient_matrix_UB_23      0.0236733000
_diffrn_orient_matrix_UB_31      -0.0635432000
_diffrn_orient_matrix_UB_32      0.0309284000
_diffrn_orient_matrix_UB_33      0.0641081000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            26463
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.260
_diffrn_reflns_theta_max         74.946
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4516
_reflns_number_gt                3658
_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 1.171.41.112a (Rigaku OD, 2021)'
_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 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          
;
 The atomic displacement parameters of all atoms in the thf residue were 
 restraint with RIGU keyword in ShelXL input ('enhanced rigid bond' restraint 
 for all bonds in the connectivity list). The displacement parameters of 
 atoms in the thf residue were restrained to the same value with similarity 
 restraint SIMU. The 1--2 and 1--3 distances in the disordered thf residue 
 were restrained to the same values 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)+(0.0704P)²+0.4380P] 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         4516
_refine_ls_number_parameters     335
_refine_ls_number_restraints     220
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.049
_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 0.24865(15) 0.70339(13) 0.68246(9) 0.0192(3) Uani 1 1 d . . . . .
C2_1 C 0.37266(12) 0.76742(11) 0.67003(8) 0.0185(3) Uani 1 1 d . . . . .
C3_1 C 0.45624(12) 0.78740(11) 0.74160(8) 0.0185(3) Uani 1 1 d . . . . .
C4_1 C 0.41163(13) 0.74086(11) 0.80644(8) 0.0188(3) Uani 1 1 d . . . . .
C5_1 C 0.46815(13) 0.74910(12) 0.88725(8) 0.0223(3) Uani 1 1 d . . . . .
H5_1 H 0.545027 0.789236 0.907062 0.027 Uiso 1 1 calc R U . . .
C6_1 C 0.41034(14) 0.69763(12) 0.93864(8) 0.0238(3) Uani 1 1 d . . . . .
H6_1 H 0.449336 0.701029 0.993708 0.029 Uiso 1 1 calc R U . . .
C7_1 C 0.29645(14) 0.64161(12) 0.90983(8) 0.0238(3) Uani 1 1 d . . . . .
H7_1 H 0.258087 0.606053 0.945073 0.029 Uiso 1 1 calc R U . . .
C8_1 C 0.23789(13) 0.63741(12) 0.82874(8) 0.0219(3) Uani 1 1 d . . . . .
H8_1 H 0.157908 0.601844 0.809437 0.026 Uiso 1 1 calc R U . . .
C9_1 C 0.29542(12) 0.68459(11) 0.77640(8) 0.0189(3) Uani 1 1 d . . . . .
C10_1 C 0.11094(12) 0.76060(11) 0.65672(7) 0.0183(3) Uani 1 1 d . . . . .
C11_1 C 0.00137(13) 0.69776(12) 0.65270(8) 0.0218(3) Uani 1 1 d . . . . .
H11_1 H 0.008526 0.619392 0.658583 0.026 Uiso 1 1 calc R U . . .
C12_1 C -0.11677(13) 0.74689(12) 0.64039(8) 0.0232(3) Uani 1 1 d . . . . .
H12_1 H -0.189024 0.702025 0.637554 0.028 Uiso 1 1 calc R U . . .
C13_1 C -0.13002(14) 0.86123(12) 0.63218(8) 0.0237(3) Uani 1 1 d . . . . .
H13_1 H -0.210840 0.894968 0.624104 0.028 Uiso 1 1 calc R U . . .
C14_1 C -0.02382(14) 0.92576(12) 0.63591(8) 0.0242(3) Uani 1 1 d . . . . .
H14_1 H -0.031718 1.004119 0.630245 0.029 Uiso 1 1 calc R U . . .
C15_1 C 0.09438(13) 0.87552(12) 0.64796(8) 0.0206(3) Uani 1 1 d . . . . .
H15_1 H 0.166095 0.920854 0.650302 0.025 Uiso 1 1 calc R U . . .
C16_1 C 0.40122(13) 0.79624(11) 0.59567(8) 0.0188(3) Uani 1 1 d . . . . .
C17_1 C 0.31464(13) 0.85335(11) 0.53435(8) 0.0209(3) Uani 1 1 d . . . . .
H17_1 H 0.233685 0.872851 0.539563 0.025 Uiso 1 1 calc R U . . .
C18_1 C 0.34561(14) 0.88168(12) 0.46633(8) 0.0243(3) Uani 1 1 d . . . . .
H18_1 H 0.286809 0.922224 0.426164 0.029 Uiso 1 1 calc R U . . .
C19_1 C 0.46224(14) 0.85112(12) 0.45653(8) 0.0250(3) Uani 1 1 d . . . . .
H19_1 H 0.483201 0.870672 0.409884 0.030 Uiso 1 1 calc R U . . .
C20_1 C 0.54756(14) 0.79195(12) 0.51533(8) 0.0235(3) Uani 1 1 d . . . . .
H20_1 H 0.626706 0.769635 0.508608 0.028 Uiso 1 1 calc R U . . .
C21_1 C 0.51765(13) 0.76527(12) 0.58393(8) 0.0207(3) Uani 1 1 d . . . . .
H21_1 H 0.577272 0.725108 0.623908 0.025 Uiso 1 1 calc R U . . .
C22_1 C 0.57605(12) 0.85289(11) 0.75886(7) 0.0187(3) Uani 1 1 d . . . . .
C23_1 C 0.57784(13) 0.95776(12) 0.72523(8) 0.0207(3) Uani 1 1 d . . . . .
H23_1 H 0.503330 0.985079 0.688375 0.025 Uiso 1 1 calc R U . . .
C24_1 C 0.68692(13) 1.02258(12) 0.74491(8) 0.0237(3) Uani 1 1 d . . . . .
H24_1 H 0.686101 1.094054 0.722084 0.028 Uiso 1 1 calc R U . . .
C25_1 C 0.79697(14) 0.98324(13) 0.79777(9) 0.0271(3) Uani 1 1 d . . . . .
H25_1 H 0.871380 1.027764 0.811503 0.033 Uiso 1 1 calc R U . . .
C26_1 C 0.79778(14) 0.87865(13) 0.83042(9) 0.0278(3) Uani 1 1 d . . . . .
H26_1 H 0.873402 0.850814 0.865903 0.033 Uiso 1 1 calc R U . . .
C27_1 C 0.68824(13) 0.81428(12) 0.81143(8) 0.0235(3) Uani 1 1 d . . . . .
H27_1 H 0.689682 0.742938 0.834542 0.028 Uiso 1 1 calc R U . . .
O1_2 O 0.231(6) 0.585(5) 0.640(2) 0.024(2) Uani 0.159(5) 1 d D U P A 1
C1_2 C 0.338(3) 0.507(3) 0.6718(14) 0.026(2) Uani 0.159(5) 1 d D U P A 1
H1A_2 H 0.327385 0.466874 0.718171 0.031 Uiso 0.159(5) 1 calc R U P A 1
H1B_2 H 0.420245 0.546585 0.686611 0.031 Uiso 0.159(5) 1 calc R U P A 1
C2_2 C 0.3286(13) 0.4289(11) 0.6040(7) 0.0276(19) Uani 0.159(5) 1 d D U P A 1
H2A_2 H 0.265771 0.369359 0.602208 0.033 Uiso 0.159(5) 1 calc R U P A 1
H2B_2 H 0.411832 0.395112 0.606717 0.033 Uiso 0.159(5) 1 calc R U P A 1
C3_2 C 0.2848(14) 0.5072(10) 0.5336(6) 0.0338(18) Uani 0.159(5) 1 d D U P A 1
H3A_2 H 0.355329 0.554879 0.528418 0.041 Uiso 0.159(5) 1 calc R U P A 1
H3B_2 H 0.250382 0.465067 0.484220 0.041 Uiso 0.159(5) 1 calc R U P A 1
C4_2 C 0.182(3) 0.576(4) 0.553(2) 0.027(2) Uani 0.159(5) 1 d D U P A 1
H4A_2 H 0.173048 0.649394 0.527801 0.032 Uiso 0.159(5) 1 calc R U P A 1
H4B_2 H 0.099215 0.536865 0.537702 0.032 Uiso 0.159(5) 1 calc R U P A 1
O1_12 O 0.2303(10) 0.5843(9) 0.6383(4) 0.0192(4) Uani 0.841(5) 1 d D U P A 2
C1_12 C 0.1814(7) 0.5830(6) 0.5517(4) 0.0253(7) Uani 0.841(5) 1 d D U P A 2
H1A_12 H 0.216399 0.645770 0.528426 0.030 Uiso 0.841(5) 1 calc R U P A 2
H1B_12 H 0.087606 0.587661 0.534681 0.030 Uiso 0.841(5) 1 calc R U P A 2
C2_12 C 0.2260(2) 0.47303(18) 0.52791(11) 0.0290(5) Uani 0.841(5) 1 d D U P A 2
H2A_12 H 0.234967 0.476265 0.474021 0.035 Uiso 0.841(5) 1 calc R U P A 2
H2B_12 H 0.167141 0.412080 0.531039 0.035 Uiso 0.841(5) 1 calc R U P A 2
C3_12 C 0.3543(2) 0.4588(3) 0.58894(16) 0.0361(6) Uani 0.841(5) 1 d D U P A 2
H3A_12 H 0.382317 0.380363 0.592740 0.043 Uiso 0.841(5) 1 calc R U P A 2
H3B_12 H 0.419888 0.505826 0.576432 0.043 Uiso 0.841(5) 1 calc R U P A 2
C4_12 C 0.3272(6) 0.4968(5) 0.6640(3) 0.0263(7) Uani 0.841(5) 1 d D U P A 2
H4A_12 H 0.294481 0.434624 0.689197 0.032 Uiso 0.841(5) 1 calc R U P A 2
H4B_12 H 0.404762 0.526727 0.701683 0.032 Uiso 0.841(5) 1 calc R U P A 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 O1_2 1.59(5) . ?
B1_1 C10_1 1.607(2) . ?
B1_1 C9_1 1.6150(19) . ?
B1_1 O1_12 1.619(9) . ?
B1_1 C2_1 1.635(2) . ?
C2_1 C3_1 1.3611(18) . ?
C2_1 C16_1 1.4820(18) . ?
C3_1 C4_1 1.4830(18) . ?
C3_1 C22_1 1.4904(18) . ?
C4_1 C5_1 1.3953(19) . ?
C4_1 C9_1 1.4100(19) . ?
C5_1 C6_1 1.3962(19) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.386(2) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.401(2) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.3856(19) . ?
C8_1 H8_1 0.9500 . ?
C10_1 C15_1 1.3982(19) . ?
C10_1 C11_1 1.4069(19) . ?
C11_1 C12_1 1.3868(19) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.387(2) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.388(2) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.3936(19) . ?
C14_1 H14_1 0.9500 . ?
C15_1 H15_1 0.9500 . ?
C16_1 C21_1 1.4045(19) . ?
C16_1 C17_1 1.4051(19) . ?
C17_1 C18_1 1.3869(19) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.391(2) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.386(2) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.3862(19) . ?
C20_1 H20_1 0.9500 . ?
C21_1 H21_1 0.9500 . ?
C22_1 C27_1 1.3978(19) . ?
C22_1 C23_1 1.3989(19) . ?
C23_1 C24_1 1.3895(19) . ?
C23_1 H23_1 0.9500 . ?
C24_1 C25_1 1.387(2) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.385(2) . ?
C25_1 H25_1 0.9500 . ?
C26_1 C27_1 1.391(2) . ?
C26_1 H26_1 0.9500 . ?
C27_1 H27_1 0.9500 . ?
O1_2 C4_2 1.48(2) . ?
O1_2 C1_2 1.49(2) . ?
C1_2 C2_2 1.508(18) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 C3_2 1.529(13) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.518(19) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
O1_12 C4_12 1.475(4) . ?
O1_12 C1_12 1.478(4) . ?
C1_12 C2_12 1.513(6) . ?
C1_12 H1A_12 0.9900 . ?
C1_12 H1B_12 0.9900 . ?
C2_12 C3_12 1.525(3) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2B_12 0.9900 . ?
C3_12 C4_12 1.516(5) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3B_12 0.9900 . ?
C4_12 H4A_12 0.9900 . ?
C4_12 H4B_12 0.9900 . ?

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
O1_2 B1_1 C10_1 105.6(19) . . ?
O1_2 B1_1 C9_1 109.0(17) . . ?
C10_1 B1_1 C9_1 110.57(11) . . ?
C10_1 B1_1 O1_12 105.3(3) . . ?
C9_1 B1_1 O1_12 109.6(3) . . ?
O1_2 B1_1 C2_1 110(3) . . ?
C10_1 B1_1 C2_1 120.93(11) . . ?
C9_1 B1_1 C2_1 99.93(11) . . ?
O1_12 B1_1 C2_1 110.3(4) . . ?
C3_1 C2_1 C16_1 122.15(12) . . ?
C3_1 C2_1 B1_1 108.96(11) . . ?
C16_1 C2_1 B1_1 128.79(12) . . ?
C2_1 C3_1 C4_1 111.91(12) . . ?
C2_1 C3_1 C22_1 127.45(12) . . ?
C4_1 C3_1 C22_1 120.55(12) . . ?
C5_1 C4_1 C9_1 120.92(12) . . ?
C5_1 C4_1 C3_1 128.46(13) . . ?
C9_1 C4_1 C3_1 110.61(11) . . ?
C4_1 C5_1 C6_1 119.19(13) . . ?
C4_1 C5_1 H5_1 120.4 . . ?
C6_1 C5_1 H5_1 120.4 . . ?
C7_1 C6_1 C5_1 120.40(13) . . ?
C7_1 C6_1 H6_1 119.8 . . ?
C5_1 C6_1 H6_1 119.8 . . ?
C6_1 C7_1 C8_1 120.01(13) . . ?
C6_1 C7_1 H7_1 120.0 . . ?
C8_1 C7_1 H7_1 120.0 . . ?
C9_1 C8_1 C7_1 120.67(13) . . ?
C9_1 C8_1 H8_1 119.7 . . ?
C7_1 C8_1 H8_1 119.7 . . ?
C8_1 C9_1 C4_1 118.73(12) . . ?
C8_1 C9_1 B1_1 132.66(13) . . ?
C4_1 C9_1 B1_1 108.14(11) . . ?
C15_1 C10_1 C11_1 116.35(12) . . ?
C15_1 C10_1 B1_1 122.55(12) . . ?
C11_1 C10_1 B1_1 120.52(12) . . ?
C12_1 C11_1 C10_1 121.91(13) . . ?
C12_1 C11_1 H11_1 119.0 . . ?
C10_1 C11_1 H11_1 119.0 . . ?
C11_1 C12_1 C13_1 120.36(13) . . ?
C11_1 C12_1 H12_1 119.8 . . ?
C13_1 C12_1 H12_1 119.8 . . ?
C12_1 C13_1 C14_1 119.24(13) . . ?
C12_1 C13_1 H13_1 120.4 . . ?
C14_1 C13_1 H13_1 120.4 . . ?
C13_1 C14_1 C15_1 119.95(13) . . ?
C13_1 C14_1 H14_1 120.0 . . ?
C15_1 C14_1 H14_1 120.0 . . ?
C14_1 C15_1 C10_1 122.19(13) . . ?
C14_1 C15_1 H15_1 118.9 . . ?
C10_1 C15_1 H15_1 118.9 . . ?
C21_1 C16_1 C17_1 117.40(12) . . ?
C21_1 C16_1 C2_1 120.17(12) . . ?
C17_1 C16_1 C2_1 122.42(12) . . ?
C18_1 C17_1 C16_1 120.98(13) . . ?
C18_1 C17_1 H17_1 119.5 . . ?
C16_1 C17_1 H17_1 119.5 . . ?
C17_1 C18_1 C19_1 120.45(13) . . ?
C17_1 C18_1 H18_1 119.8 . . ?
C19_1 C18_1 H18_1 119.8 . . ?
C20_1 C19_1 C18_1 119.49(13) . . ?
C20_1 C19_1 H19_1 120.3 . . ?
C18_1 C19_1 H19_1 120.3 . . ?
C19_1 C20_1 C21_1 120.13(13) . . ?
C19_1 C20_1 H20_1 119.9 . . ?
C21_1 C20_1 H20_1 119.9 . . ?
C20_1 C21_1 C16_1 121.50(13) . . ?
C20_1 C21_1 H21_1 119.3 . . ?
C16_1 C21_1 H21_1 119.3 . . ?
C27_1 C22_1 C23_1 117.92(13) . . ?
C27_1 C22_1 C3_1 121.46(12) . . ?
C23_1 C22_1 C3_1 120.56(12) . . ?
C24_1 C23_1 C22_1 121.02(13) . . ?
C24_1 C23_1 H23_1 119.5 . . ?
C22_1 C23_1 H23_1 119.5 . . ?
C25_1 C24_1 C23_1 120.19(13) . . ?
C25_1 C24_1 H24_1 119.9 . . ?
C23_1 C24_1 H24_1 119.9 . . ?
C26_1 C25_1 C24_1 119.62(14) . . ?
C26_1 C25_1 H25_1 120.2 . . ?
C24_1 C25_1 H25_1 120.2 . . ?
C25_1 C26_1 C27_1 120.21(14) . . ?
C25_1 C26_1 H26_1 119.9 . . ?
C27_1 C26_1 H26_1 119.9 . . ?
C26_1 C27_1 C22_1 121.03(14) . . ?
C26_1 C27_1 H27_1 119.5 . . ?
C22_1 C27_1 H27_1 119.5 . . ?
C4_2 O1_2 C1_2 111.1(16) . . ?
C4_2 O1_2 B1_1 122(4) . . ?
C1_2 O1_2 B1_1 114(4) . . ?
O1_2 C1_2 C2_2 103.0(16) . . ?
O1_2 C1_2 H1A_2 111.2 . . ?
C2_2 C1_2 H1A_2 111.2 . . ?
O1_2 C1_2 H1B_2 111.2 . . ?
C2_2 C1_2 H1B_2 111.2 . . ?
H1A_2 C1_2 H1B_2 109.1 . . ?
C1_2 C2_2 C3_2 101.6(15) . . ?
C1_2 C2_2 H2A_2 111.4 . . ?
C3_2 C2_2 H2A_2 111.4 . . ?
C1_2 C2_2 H2B_2 111.4 . . ?
C3_2 C2_2 H2B_2 111.4 . . ?
H2A_2 C2_2 H2B_2 109.3 . . ?
C4_2 C3_2 C2_2 103.1(15) . . ?
C4_2 C3_2 H3A_2 111.1 . . ?
C2_2 C3_2 H3A_2 111.1 . . ?
C4_2 C3_2 H3B_2 111.1 . . ?
C2_2 C3_2 H3B_2 111.1 . . ?
H3A_2 C3_2 H3B_2 109.1 . . ?
O1_2 C4_2 C3_2 102.0(17) . . ?
O1_2 C4_2 H4A_2 111.4 . . ?
C3_2 C4_2 H4A_2 111.4 . . ?
O1_2 C4_2 H4B_2 111.4 . . ?
C3_2 C4_2 H4B_2 111.4 . . ?
H4A_2 C4_2 H4B_2 109.2 . . ?
C4_12 O1_12 C1_12 109.4(3) . . ?
C4_12 O1_12 B1_1 120.2(6) . . ?
C1_12 O1_12 B1_1 118.1(7) . . ?
O1_12 C1_12 C2_12 104.4(4) . . ?
O1_12 C1_12 H1A_12 110.9 . . ?
C2_12 C1_12 H1A_12 110.9 . . ?
O1_12 C1_12 H1B_12 110.9 . . ?
C2_12 C1_12 H1B_12 110.9 . . ?
H1A_12 C1_12 H1B_12 108.9 . . ?
C1_12 C2_12 C3_12 102.0(3) . . ?
C1_12 C2_12 H2A_12 111.4 . . ?
C3_12 C2_12 H2A_12 111.4 . . ?
C1_12 C2_12 H2B_12 111.4 . . ?
C3_12 C2_12 H2B_12 111.4 . . ?
H2A_12 C2_12 H2B_12 109.2 . . ?
C4_12 C3_12 C2_12 102.5(3) . . ?
C4_12 C3_12 H3A_12 111.3 . . ?
C2_12 C3_12 H3A_12 111.3 . . ?
C4_12 C3_12 H3B_12 111.3 . . ?
C2_12 C3_12 H3B_12 111.3 . . ?
H3A_12 C3_12 H3B_12 109.2 . . ?
O1_12 C4_12 C3_12 104.4(3) . . ?
O1_12 C4_12 H4A_12 110.9 . . ?
C3_12 C4_12 H4A_12 110.9 . . ?
O1_12 C4_12 H4B_12 110.9 . . ?
C3_12 C4_12 H4B_12 110.9 . . ?
H4A_12 C4_12 H4B_12 108.9 . . ?

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
O1_2 B1_1 C2_1 C3_1 -120.2(16) . . . . ?
C10_1 B1_1 C2_1 C3_1 115.88(14) . . . . ?
C9_1 B1_1 C2_1 C3_1 -5.50(14) . . . . ?
O1_12 B1_1 C2_1 C3_1 -120.8(3) . . . . ?
O1_2 B1_1 C2_1 C16_1 56.3(16) . . . . ?
C10_1 B1_1 C2_1 C16_1 -67.62(19) . . . . ?
C9_1 B1_1 C2_1 C16_1 171.01(13) . . . . ?
O1_12 B1_1 C2_1 C16_1 55.7(3) . . . . ?
C16_1 C2_1 C3_1 C4_1 -174.12(12) . . . . ?
B1_1 C2_1 C3_1 C4_1 2.66(15) . . . . ?
C16_1 C2_1 C3_1 C22_1 9.4(2) . . . . ?
B1_1 C2_1 C3_1 C22_1 -173.77(12) . . . . ?
C2_1 C3_1 C4_1 C5_1 -176.74(13) . . . . ?
C22_1 C3_1 C4_1 C5_1 0.0(2) . . . . ?
C2_1 C3_1 C4_1 C9_1 1.92(16) . . . . ?
C22_1 C3_1 C4_1 C9_1 178.63(11) . . . . ?
C9_1 C4_1 C5_1 C6_1 2.1(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -179.38(13) . . . . ?
C4_1 C5_1 C6_1 C7_1 -1.7(2) . . . . ?
C5_1 C6_1 C7_1 C8_1 -0.7(2) . . . . ?
C6_1 C7_1 C8_1 C9_1 2.9(2) . . . . ?
C7_1 C8_1 C9_1 C4_1 -2.5(2) . . . . ?
C7_1 C8_1 C9_1 B1_1 -173.63(14) . . . . ?
C5_1 C4_1 C9_1 C8_1 0.0(2) . . . . ?
C3_1 C4_1 C9_1 C8_1 -178.73(12) . . . . ?
C5_1 C4_1 C9_1 B1_1 173.17(12) . . . . ?
C3_1 C4_1 C9_1 B1_1 -5.61(15) . . . . ?
O1_2 B1_1 C9_1 C8_1 -66(3) . . . . ?
C10_1 B1_1 C9_1 C8_1 49.8(2) . . . . ?
O1_12 B1_1 C9_1 C8_1 -65.9(5) . . . . ?
C2_1 B1_1 C9_1 C8_1 178.33(14) . . . . ?
O1_2 B1_1 C9_1 C4_1 122(3) . . . . ?
C10_1 B1_1 C9_1 C4_1 -121.99(12) . . . . ?
O1_12 B1_1 C9_1 C4_1 122.3(4) . . . . ?
C2_1 B1_1 C9_1 C4_1 6.54(13) . . . . ?
O1_2 B1_1 C10_1 C15_1 -148(2) . . . . ?
C9_1 B1_1 C10_1 C15_1 94.19(15) . . . . ?
O1_12 B1_1 C10_1 C15_1 -147.5(4) . . . . ?
C2_1 B1_1 C10_1 C15_1 -21.89(19) . . . . ?
O1_2 B1_1 C10_1 C11_1 41(2) . . . . ?
C9_1 B1_1 C10_1 C11_1 -76.77(15) . . . . ?
O1_12 B1_1 C10_1 C11_1 41.5(4) . . . . ?
C2_1 B1_1 C10_1 C11_1 167.15(12) . . . . ?
C15_1 C10_1 C11_1 C12_1 0.3(2) . . . . ?
B1_1 C10_1 C11_1 C12_1 171.76(12) . . . . ?
C10_1 C11_1 C12_1 C13_1 -0.5(2) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.4(2) . . . . ?
C12_1 C13_1 C14_1 C15_1 -0.2(2) . . . . ?
C13_1 C14_1 C15_1 C10_1 -0.1(2) . . . . ?
C11_1 C10_1 C15_1 C14_1 0.02(19) . . . . ?
B1_1 C10_1 C15_1 C14_1 -171.29(12) . . . . ?
C3_1 C2_1 C16_1 C21_1 48.61(19) . . . . ?
B1_1 C2_1 C16_1 C21_1 -127.49(15) . . . . ?
C3_1 C2_1 C16_1 C17_1 -132.21(15) . . . . ?
B1_1 C2_1 C16_1 C17_1 51.7(2) . . . . ?
C21_1 C16_1 C17_1 C18_1 -2.5(2) . . . . ?
C2_1 C16_1 C17_1 C18_1 178.27(13) . . . . ?
C16_1 C17_1 C18_1 C19_1 1.9(2) . . . . ?
C17_1 C18_1 C19_1 C20_1 0.0(2) . . . . ?
C18_1 C19_1 C20_1 C21_1 -1.2(2) . . . . ?
C19_1 C20_1 C21_1 C16_1 0.4(2) . . . . ?
C17_1 C16_1 C21_1 C20_1 1.4(2) . . . . ?
C2_1 C16_1 C21_1 C20_1 -179.38(13) . . . . ?
C2_1 C3_1 C22_1 C27_1 -135.19(15) . . . . ?
C4_1 C3_1 C22_1 C27_1 48.65(18) . . . . ?
C2_1 C3_1 C22_1 C23_1 47.7(2) . . . . ?
C4_1 C3_1 C22_1 C23_1 -128.48(13) . . . . ?
C27_1 C22_1 C23_1 C24_1 -1.49(19) . . . . ?
C3_1 C22_1 C23_1 C24_1 175.74(12) . . . . ?
C22_1 C23_1 C24_1 C25_1 0.9(2) . . . . ?
C23_1 C24_1 C25_1 C26_1 0.4(2) . . . . ?
C24_1 C25_1 C26_1 C27_1 -1.2(2) . . . . ?
C25_1 C26_1 C27_1 C22_1 0.6(2) . . . . ?
C23_1 C22_1 C27_1 C26_1 0.8(2) . . . . ?
C3_1 C22_1 C27_1 C26_1 -176.45(13) . . . . ?
C10_1 B1_1 O1_2 C4_2 58(5) . . . . ?
C9_1 B1_1 O1_2 C4_2 177(4) . . . . ?
C2_1 B1_1 O1_2 C4_2 -74(5) . . . . ?
C10_1 B1_1 O1_2 C1_2 -165(4) . . . . ?
C9_1 B1_1 O1_2 C1_2 -46(5) . . . . ?
C2_1 B1_1 O1_2 C1_2 63(4) . . . . ?
C4_2 O1_2 C1_2 C2_2 -14(6) . . . . ?
B1_1 O1_2 C1_2 C2_2 -156(3) . . . . ?
O1_2 C1_2 C2_2 C3_2 35(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 -44(3) . . . . ?
C1_2 O1_2 C4_2 C3_2 -13(6) . . . . ?
B1_1 O1_2 C4_2 C3_2 126(4) . . . . ?
C2_2 C3_2 C4_2 O1_2 35(4) . . . . ?
C10_1 B1_1 O1_12 C4_12 -163.7(7) . . . . ?
C9_1 B1_1 O1_12 C4_12 -44.8(9) . . . . ?
C2_1 B1_1 O1_12 C4_12 64.2(9) . . . . ?
C10_1 B1_1 O1_12 C1_12 58.0(9) . . . . ?
C9_1 B1_1 O1_12 C1_12 176.9(7) . . . . ?
C2_1 B1_1 O1_12 C1_12 -74.0(8) . . . . ?
C4_12 O1_12 C1_12 C2_12 14.7(11) . . . . ?
B1_1 O1_12 C1_12 C2_12 157.2(7) . . . . ?
O1_12 C1_12 C2_12 C3_12 -34.7(8) . . . . ?
C1_12 C2_12 C3_12 C4_12 41.6(5) . . . . ?
C1_12 O1_12 C4_12 C3_12 11.5(11) . . . . ?
B1_1 O1_12 C4_12 C3_12 -130.0(7) . . . . ?
C2_12 C3_12 C4_12 O1_12 -32.8(7) . . . . ?


####################################################################### 
# 
# 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_1-DMAP
_database_code_depnum_ccdc_archive 'CCDC 2360676'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;University of Wurzburg
Germany
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2y (K.Radacki, 2005-22)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H29 B N2, 0.5(C6 H6)'
_chemical_formula_sum            'C36 H32 B N2'
_chemical_formula_weight         503.44

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'

_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                   10.93990(10)
_cell_length_b                   13.5758(2)
_cell_length_c                   19.8961(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.7630(10)
_cell_angle_gamma                90
_cell_volume                     2857.38(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25490
_cell_measurement_theta_min      3.2460
_cell_measurement_theta_max      74.6800


_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            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    0.510
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) 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
0 1 0 0.0461
0 -1 0 0.1013
-1 0 -2 0.1228
0 -2 1 0.0917
1 1 1 0.0865
-1 -1 -1 0.1158
-1 -2 2 0.0971
0 -1 2 0.1058
0 1 -2 0.1165
1 1 0 0.0686
-1 -1 0 0.0967
-1 0 2 0.1047
1 0 -2 0.0882
2 -1 -2 0.0780
-2 1 2 0.0801
-1 0 0 0.0867
2 0 1 0.0943
-2 2 1 0.0715
2 -2 -1 0.0777
-2 -1 1 0.0830
-2 1 1 0.0702
1 2 -1 0.0588
2 1 -1 0.0551
0 1 2 0.1115
0 -1 -2 0.1264
1 -2 2 0.0905
0 -1 1 0.0785
-2 0 1 0.0701

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(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    105.00 135.00   0.50    0.20    --   85.25  47.00-109.15   60
   2  ω    107.00 133.00   0.50    0.20    --   85.25  51.00-179.72   52
   3  ω     90.00 117.00   0.50    0.20    --   85.25  25.00-165.20   54
   4  ω     67.00  93.00   0.50    0.20    --   54.00  52.00-103.71   52
   5  ω     99.00 124.00   0.50    0.20    --   85.25  47.00 -66.51   50
   6  ω     99.00 125.00   0.50    0.20    --   85.25  54.00  52.92   52
   7  ω     98.00 136.00   0.50    0.20    --   85.25  41.00 138.38   76
   8  ω   -123.00 -98.00   0.50    0.20    --  -79.50 -66.00-161.54   50
   9  ω   -123.00 -93.00   0.50    0.20    --  -79.50 -48.00-149.03   60
  10  ω   -102.00 -76.00   0.50    0.20    --  -54.00 -52.00-115.09   52
  11  ω    -88.00 -60.00   0.50    0.20    --  -46.00 -49.00 -97.59   56
  12  ω   -122.00 -96.00   0.50    0.20    --  -79.50 -53.00  53.65   52
  13  ω   -116.00 -83.00   0.50    0.20    --  -70.00 -56.00  81.89   66
  14  ω    -94.00 -61.00   0.50    0.20    --  -76.37 111.00 -31.00   66
  15  ω    -80.00 -15.00   0.50    0.20    --  -60.19 111.00 -31.00  130
  16  ω    -80.00 -55.00   0.50    0.20    --  -69.72 111.00 -31.00   50
  17  ω     43.00  98.00   0.50    0.20    --   85.25-135.00  17.98  110
  18  ω     45.00  71.00   0.50    0.20    --   85.25-131.00  63.41   52
  19  ω     39.00  64.00   0.50    0.20    --   85.25-118.00  84.09   50
  20  ω     38.00  90.00   0.50    0.20    --   85.25-121.00 113.75  104
  21  ω     46.00  71.00   0.50    0.20    --   85.25-111.00  18.21   50
  22  ω     46.00  97.00   0.50    0.20    --   85.25-116.00 -60.17  102
  23  ω     42.00  67.00   0.50    0.20    --   82.31-111.00-124.00   50
  24  ω     39.00 102.00   0.50    0.20    --   85.25-129.00-150.73  126
  25  ω     40.00  92.00   0.50    0.20    --   85.25-104.00-119.63  104
  26  ω     39.00  65.00   0.50    0.20    --   85.25-107.00-148.37   52
  27  ω     48.00  74.00   0.50    0.20    --   71.50-111.00-124.00   52
  28  ω     11.00  57.00   0.50    0.20    --   58.91-111.00-124.00   92
  29  ω     39.00  64.00   0.50    0.20    --   85.25-108.00 -44.41   50
  30  ω     41.00  94.00   0.50    0.20    --   85.25-100.00 -75.37  106
  31  ω     41.00  90.00   0.50    0.20    --   82.31 -95.00-150.00   98
  32  ω     58.00  93.00   0.50    0.20    --   85.25 -98.00 -65.66   70
  33  ω     55.00  93.00   0.50    0.20    --   85.25 -97.00 -49.79   76
  34  ω     55.00  89.00   0.50    0.20    --   82.31 -95.00-120.00   68
  35  ω     58.00  93.00   0.50    0.20    --   85.25 -95.00-114.67   70
  36  ω     45.00  77.00   0.50    0.20    --   71.50 -95.00 -60.00   64
  37  ω     16.00  41.00   0.50    0.20    --   58.91 -95.00 -30.00   50
  38  ω     62.00  88.00   0.50    0.20    --   85.25 -90.00 -20.00   52
  39  ω     41.00  66.00   0.50    0.20    --   85.25-101.00 142.88   50
  40  ω     41.00  67.00   0.50    0.20    --   85.25-102.00  67.09   52
  41  ω     41.00  75.00   0.50    0.20    --   82.31 -95.00  30.00   68
  42  ω     44.00  69.00   0.50    0.20    --   85.25 -90.00-141.82   50
  43  ω     98.00 127.00   0.50    0.20    --   85.25 135.00  59.42   58
  44  ω     99.00 124.00   0.50    0.20    --   85.25 126.00 154.67   50
  45  ω    102.00 129.00   0.50    0.20    --   85.25 131.00 126.55   54
  46  ω     92.00 117.00   0.50    0.20    --   85.25 134.00  47.92   50
  47  ω    102.00 133.00   0.50    0.20    --   85.25 117.00 -34.93   62
  48  ω   -121.00 -95.00   0.50    0.20    --  -79.50-123.00 136.74   52

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            37252
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.985
_diffrn_reflns_theta_max         75.158
_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 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5864
_reflns_number_gt                5331
_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 1.171.41.112a (Rigaku OD, 2021)'
_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-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)+(0.0552P)²+1.1470P] 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         5864
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
N001 N 0.28996(9) 0.19072(7) 0.35659(5) 0.0255(2) Uani 1 1 d . . . . .
N002 N 0.68169(10) 0.15848(10) 0.41425(6) 0.0382(3) Uani 1 1 d . . . . .
C003 C 0.07200(11) 0.10313(9) 0.30915(6) 0.0267(3) Uani 1 1 d . . . . .
C004 C 0.04375(11) 0.36891(9) 0.33601(6) 0.0250(2) Uani 1 1 d . . . . .
C005 C 0.08590(11) 0.31822(9) 0.22337(6) 0.0251(2) Uani 1 1 d . . . . .
C006 C 0.11248(11) 0.23861(9) 0.41664(6) 0.0259(2) Uani 1 1 d . . . . .
C007 C 0.09002(10) 0.30330(9) 0.29777(6) 0.0242(2) Uani 1 1 d . . . . .
C008 C 0.05837(11) 0.33327(9) 0.40808(6) 0.0271(3) Uani 1 1 d . . . . .
C009 C 0.19691(12) 0.33109(9) 0.20172(7) 0.0285(3) Uani 1 1 d . . . . .
H009 H 0.275760 0.333527 0.235564 0.034 Uiso 1 1 calc R U . . .
C00A C 0.55478(12) 0.16944(10) 0.39487(6) 0.0305(3) Uani 1 1 d . . . . .
C00B C 0.36682(12) 0.26862(10) 0.37666(7) 0.0301(3) Uani 1 1 d . . . . .
H00B H 0.329549 0.331548 0.378036 0.036 Uiso 1 1 calc R U . . .
C00C C 0.34578(12) 0.10231(10) 0.35620(7) 0.0308(3) Uani 1 1 d . . . . .
H00C H 0.293267 0.046331 0.342404 0.037 Uiso 1 1 calc R U . . .
C00D C -0.01245(12) 0.46756(9) 0.31443(6) 0.0259(2) Uani 1 1 d . . . . .
C00E C 0.06333(13) 0.54727(10) 0.30756(7) 0.0321(3) Uani 1 1 d . . . . .
H00E H 0.151863 0.538216 0.314880 0.039 Uiso 1 1 calc R U . . .
C00F C 0.13866(12) 0.19685(10) 0.48251(7) 0.0300(3) Uani 1 1 d . . . . .
H00F H 0.175534 0.133122 0.489830 0.036 Uiso 1 1 calc R U . . .
C00G C 0.07044(12) 0.07715(10) 0.24062(7) 0.0320(3) Uani 1 1 d . . . . .
H00G H 0.104203 0.122041 0.213419 0.038 Uiso 1 1 calc R U . . .
C00H C -0.02808(12) 0.31352(10) 0.17205(7) 0.0333(3) Uani 1 1 d . . . . .
H00H H -0.105109 0.305059 0.185119 0.040 Uiso 1 1 calc R U . . .
C00I C 0.49582(12) 0.26175(10) 0.39518(7) 0.0320(3) Uani 1 1 d . . . . .
H00I H 0.545746 0.319228 0.408264 0.038 Uiso 1 1 calc R U . . .
C00J C 0.47368(12) 0.08876(11) 0.37453(7) 0.0340(3) Uani 1 1 d . . . . .
H00J H 0.507793 0.024592 0.373518 0.041 Uiso 1 1 calc R U . . .
C00K C 0.01987(12) 0.03452(10) 0.34608(7) 0.0320(3) Uani 1 1 d . . . . .
H00K H 0.018058 0.049232 0.392496 0.038 Uiso 1 1 calc R U . . .
C00L C -0.02855(12) -0.07823(10) 0.24975(8) 0.0347(3) Uani 1 1 d . . . . .
H00L H -0.061721 -0.139365 0.229968 0.042 Uiso 1 1 calc R U . . .
C00M C -0.11791(13) 0.65434(10) 0.27859(7) 0.0335(3) Uani 1 1 d . . . . .
H00M H -0.153658 0.717633 0.266265 0.040 Uiso 1 1 calc R U . . .
C00N C 0.19441(14) 0.34037(10) 0.13202(7) 0.0352(3) Uani 1 1 d . . . . .
H00N H 0.270857 0.350339 0.118611 0.042 Uiso 1 1 calc R U . . .
C00O C 0.02134(13) -0.01174(10) 0.21115(7) 0.0343(3) Uani 1 1 d . . . . .
H00O H 0.021988 -0.026885 0.164624 0.041 Uiso 1 1 calc R U . . .
C00P C 0.01092(14) 0.64028(10) 0.29008(7) 0.0361(3) Uani 1 1 d . . . . .
H00P H 0.063919 0.694208 0.286038 0.043 Uiso 1 1 calc R U . . .
C00Q C -0.14169(13) 0.48336(10) 0.30334(8) 0.0371(3) Uani 1 1 d . . . . .
H00Q H -0.194900 0.430001 0.308276 0.044 Uiso 1 1 calc R U . . .
C00R C 0.11144(13) 0.24740(10) 0.53817(7) 0.0356(3) Uani 1 1 d . . . . .
H00R H 0.130919 0.218156 0.583029 0.043 Uiso 1 1 calc R U . . .
C00S C 0.02868(14) 0.38348(10) 0.46251(7) 0.0351(3) Uani 1 1 d . . . . .
H00S H -0.009842 0.446628 0.455158 0.042 Uiso 1 1 calc R U . . .
C00T C -0.02983(13) -0.05528(10) 0.31691(8) 0.0376(3) Uani 1 1 d . . . . .
H00T H -0.064505 -0.100455 0.343512 0.045 Uiso 1 1 calc R U . . .
C00U C 0.08093(15) 0.33514(11) 0.08204(7) 0.0407(3) Uani 1 1 d . . . . .
H00U H 0.079033 0.341159 0.034215 0.049 Uiso 1 1 calc R U . . .
C00V C 0.05613(15) 0.34003(11) 0.52830(7) 0.0387(3) Uani 1 1 d . . . . .
H00V H 0.036985 0.373805 0.566184 0.046 Uiso 1 1 calc R U . . .
C00W C -0.19439(13) 0.57580(10) 0.28516(8) 0.0389(3) Uani 1 1 d . . . . .
H00W H -0.283011 0.584989 0.277237 0.047 Uiso 1 1 calc R U . . .
C00X C -0.03006(14) 0.32109(11) 0.10205(7) 0.0401(3) Uani 1 1 d . . . . .
H00X H -0.108153 0.316571 0.067736 0.048 Uiso 1 1 calc R U . . .
B00Y B 0.13881(12) 0.20398(10) 0.34364(7) 0.0253(3) Uani 1 1 d . . . . .
C00Z C 0.76410(14) 0.24309(14) 0.43238(10) 0.0554(5) Uani 1 1 d . . . . .
H00A H 0.744166 0.291095 0.394361 0.083 Uiso 1 1 calc R U . . .
H00D H 0.852295 0.222013 0.440212 0.083 Uiso 1 1 calc R U . . .
H00Y H 0.751624 0.273419 0.474833 0.083 Uiso 1 1 calc R U . . .
C010 C 0.73752(14) 0.06061(14) 0.41776(10) 0.0554(4) Uani 1 1 d . . . . .
H01A H 0.721628 0.032958 0.370826 0.083 Uiso 1 1 calc R U . . .
H01B H 0.699631 0.017866 0.446655 0.083 Uiso 1 1 calc R U . . .
H01C H 0.828862 0.065148 0.438162 0.083 Uiso 1 1 calc R U . . .
C1_1 C -0.0483(5) 0.0718(3) 0.02934(18) 0.0428(8) Uiso 0.5 1 d G . P A -1
H1_1 H -0.095788 0.117210 0.048794 0.051 Uiso 0.5 1 calc R U P A -1
C2_1 C 0.0849(4) 0.0760(3) 0.04727(19) 0.0486(9) Uiso 0.5 1 d . . P A -1
H2_1 H 0.126999 0.125225 0.078682 0.058 Uiso 0.5 1 calc R U P A -1
C3_1 C 0.1528(5) 0.0119(3) 0.0208(2) 0.0542(10) Uiso 0.5 1 d . . P A -1
H3_1 H 0.242397 0.016913 0.033254 0.065 Uiso 0.5 1 calc R U P A -1
C4_1 C 0.0966(5) -0.0594(3) -0.0230(2) 0.0562(11) Uiso 0.5 1 d . . P A -1
H4_1 H 0.147417 -0.104649 -0.040304 0.067 Uiso 0.5 1 calc R U P A -1
C5_1 C -0.0354(5) -0.0686(3) -0.0439(2) 0.0476(9) Uiso 0.5 1 d . . P A -1
H5_1 H -0.074328 -0.119358 -0.074862 0.057 Uiso 0.5 1 calc R U P A -1
C6_1 C -0.1091(4) 0.0000(3) -0.0174(2) 0.0529(10) Uiso 0.5 1 d . . P A -1
H6_1 H -0.198766 -0.002917 -0.031289 0.064 Uiso 0.5 1 calc R U P A -1


_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
N001 C00B 1.3468(16) . ?
N001 C00C 1.3476(16) . ?
N001 B00Y 1.6174(16) . ?
N002 C00A 1.3511(16) . ?
N002 C00Z 1.448(2) . ?
N002 C010 1.457(2) . ?
C003 C00K 1.3950(17) . ?
C003 C00G 1.4044(18) . ?
C003 B00Y 1.6199(18) . ?
C004 C007 1.3508(17) . ?
C004 C008 1.4828(16) . ?
C004 C00D 1.4904(16) . ?
C005 C00H 1.3973(17) . ?
C005 C009 1.3991(17) . ?
C005 C007 1.4833(16) . ?
C006 C00F 1.3893(17) . ?
C006 C008 1.4069(17) . ?
C006 B00Y 1.6206(18) . ?
C007 B00Y 1.6394(17) . ?
C008 C00S 1.3865(18) . ?
C009 C00N 1.3860(18) . ?
C009 H009 0.9500 . ?
C00A C00J 1.4027(19) . ?
C00A C00I 1.4101(19) . ?
C00B C00I 1.3679(17) . ?
C00B H00B 0.9500 . ?
C00C C00J 1.3655(18) . ?
C00C H00C 0.9500 . ?
C00D C00Q 1.3909(18) . ?
C00D C00E 1.3910(17) . ?
C00E C00P 1.3937(18) . ?
C00E H00E 0.9500 . ?
C00F C00R 1.3979(19) . ?
C00F H00F 0.9500 . ?
C00G C00O 1.3886(18) . ?
C00G H00G 0.9500 . ?
C00H C00X 1.3913(19) . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K C00T 1.3993(19) . ?
C00K H00K 0.9500 . ?
C00L C00T 1.376(2) . ?
C00L C00O 1.384(2) . ?
C00L H00L 0.9500 . ?
C00M C00W 1.3819(19) . ?
C00M C00P 1.382(2) . ?
C00M H00M 0.9500 . ?
C00N C00U 1.380(2) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q C00W 1.3899(19) . ?
C00Q H00Q 0.9500 . ?
C00R C00V 1.388(2) . ?
C00R H00R 0.9500 . ?
C00S C00V 1.3969(19) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U C00X 1.384(2) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Z H00A 0.9800 . ?
C00Z H00D 0.9800 . ?
C00Z H00Y 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C1_1 C6_1 1.393(6) . ?
C1_1 C2_1 1.410(5) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.336(6) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.343(6) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.403(6) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.419(6) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 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
C00B N001 C00C 116.84(10) . . ?
C00B N001 B00Y 119.71(10) . . ?
C00C N001 B00Y 123.00(10) . . ?
C00A N002 C00Z 120.87(13) . . ?
C00A N002 C010 120.13(13) . . ?
C00Z N002 C010 119.00(12) . . ?
C00K C003 C00G 115.99(12) . . ?
C00K C003 B00Y 122.83(11) . . ?
C00G C003 B00Y 121.07(11) . . ?
C007 C004 C008 111.47(11) . . ?
C007 C004 C00D 128.06(11) . . ?
C008 C004 C00D 120.45(11) . . ?
C00H C005 C009 117.63(12) . . ?
C00H C005 C007 121.16(11) . . ?
C009 C005 C007 121.08(11) . . ?
C00F C006 C008 117.78(12) . . ?
C00F C006 B00Y 133.32(11) . . ?
C008 C006 B00Y 108.78(10) . . ?
C004 C007 C005 123.48(11) . . ?
C004 C007 B00Y 110.14(10) . . ?
C005 C007 B00Y 126.21(10) . . ?
C00S C008 C006 121.98(11) . . ?
C00S C008 C004 127.29(11) . . ?
C006 C008 C004 110.70(11) . . ?
C00N C009 C005 121.47(12) . . ?
C00N C009 H009 119.3 . . ?
C005 C009 H009 119.3 . . ?
N002 C00A C00J 121.65(13) . . ?
N002 C00A C00I 122.31(13) . . ?
C00J C00A C00I 116.02(11) . . ?
N001 C00B C00I 123.34(12) . . ?
N001 C00B H00B 118.3 . . ?
C00I C00B H00B 118.3 . . ?
N001 C00C C00J 123.60(12) . . ?
N001 C00C H00C 118.2 . . ?
C00J C00C H00C 118.2 . . ?
C00Q C00D C00E 118.13(11) . . ?
C00Q C00D C004 120.82(11) . . ?
C00E C00D C004 121.00(11) . . ?
C00D C00E C00P 120.78(12) . . ?
C00D C00E H00E 119.6 . . ?
C00P C00E H00E 119.6 . . ?
C006 C00F C00R 120.85(12) . . ?
C006 C00F H00F 119.6 . . ?
C00R C00F H00F 119.6 . . ?
C00O C00G C003 122.40(12) . . ?
C00O C00G H00G 118.8 . . ?
C003 C00G H00G 118.8 . . ?
C00X C00H C005 120.76(13) . . ?
C00X C00H H00H 119.6 . . ?
C005 C00H H00H 119.6 . . ?
C00B C00I C00A 120.07(12) . . ?
C00B C00I H00I 120.0 . . ?
C00A C00I H00I 120.0 . . ?
C00C C00J C00A 120.11(12) . . ?
C00C C00J H00J 119.9 . . ?
C00A C00J H00J 119.9 . . ?
C003 C00K C00T 122.08(13) . . ?
C003 C00K H00K 119.0 . . ?
C00T C00K H00K 119.0 . . ?
C00T C00L C00O 119.62(13) . . ?
C00T C00L H00L 120.2 . . ?
C00O C00L H00L 120.2 . . ?
C00W C00M C00P 119.61(12) . . ?
C00W C00M H00M 120.2 . . ?
C00P C00M H00M 120.2 . . ?
C00U C00N C009 120.06(13) . . ?
C00U C00N H00N 120.0 . . ?
C009 C00N H00N 120.0 . . ?
C00L C00O C00G 119.82(13) . . ?
C00L C00O H00O 120.1 . . ?
C00G C00O H00O 120.1 . . ?
C00M C00P C00E 120.25(12) . . ?
C00M C00P H00P 119.9 . . ?
C00E C00P H00P 119.9 . . ?
C00W C00Q C00D 121.20(12) . . ?
C00W C00Q H00Q 119.4 . . ?
C00D C00Q H00Q 119.4 . . ?
C00V C00R C00F 120.40(12) . . ?
C00V C00R H00R 119.8 . . ?
C00F C00R H00R 119.8 . . ?
C008 C00S C00V 119.16(13) . . ?
C008 C00S H00S 120.4 . . ?
C00V C00S H00S 120.4 . . ?
C00L C00T C00K 120.08(13) . . ?
C00L C00T H00T 120.0 . . ?
C00K C00T H00T 120.0 . . ?
C00N C00U C00X 119.59(13) . . ?
C00N C00U H00U 120.2 . . ?
C00X C00U H00U 120.2 . . ?
C00R C00V C00S 119.81(13) . . ?
C00R C00V H00V 120.1 . . ?
C00S C00V H00V 120.1 . . ?
C00M C00W C00Q 120.02(13) . . ?
C00M C00W H00W 120.0 . . ?
C00Q C00W H00W 120.0 . . ?
C00U C00X C00H 120.47(13) . . ?
C00U C00X H00X 119.8 . . ?
C00H C00X H00X 119.8 . . ?
N001 B00Y C003 107.82(10) . . ?
N001 B00Y C006 107.31(9) . . ?
C003 B00Y C006 117.44(10) . . ?
N001 B00Y C007 110.78(9) . . ?
C003 B00Y C007 114.31(10) . . ?
C006 B00Y C007 98.82(9) . . ?
N002 C00Z H00A 109.5 . . ?
N002 C00Z H00D 109.5 . . ?
H00A C00Z H00D 109.5 . . ?
N002 C00Z H00Y 109.5 . . ?
H00A C00Z H00Y 109.5 . . ?
H00D C00Z H00Y 109.5 . . ?
N002 C010 H01A 109.5 . . ?
N002 C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
N002 C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C6_1 C1_1 C2_1 119.0(4) . . ?
C6_1 C1_1 H1_1 120.5 . . ?
C2_1 C1_1 H1_1 120.5 . . ?
C3_1 C2_1 C1_1 121.1(4) . . ?
C3_1 C2_1 H2_1 119.4 . . ?
C1_1 C2_1 H2_1 119.4 . . ?
C2_1 C3_1 C4_1 121.1(5) . . ?
C2_1 C3_1 H3_1 119.4 . . ?
C4_1 C3_1 H3_1 119.4 . . ?
C3_1 C4_1 C5_1 121.5(4) . . ?
C3_1 C4_1 H4_1 119.2 . . ?
C5_1 C4_1 H4_1 119.2 . . ?
C4_1 C5_1 C6_1 118.1(4) . . ?
C4_1 C5_1 H5_1 121.0 . . ?
C6_1 C5_1 H5_1 121.0 . . ?
C1_1 C6_1 C5_1 119.2(4) . . ?
C1_1 C6_1 H6_1 120.4 . . ?
C5_1 C6_1 H6_1 120.4 . . ?

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
C008 C004 C007 C005 178.70(10) . . . . ?
C00D C004 C007 C005 -3.32(19) . . . . ?
C008 C004 C007 B00Y 3.31(13) . . . . ?
C00D C004 C007 B00Y -178.71(11) . . . . ?
C00H C005 C007 C004 -70.65(16) . . . . ?
C009 C005 C007 C004 113.56(14) . . . . ?
C00H C005 C007 B00Y 103.98(14) . . . . ?
C009 C005 C007 B00Y -71.80(16) . . . . ?
C00F C006 C008 C00S -1.50(18) . . . . ?
B00Y C006 C008 C00S -178.11(12) . . . . ?
C00F C006 C008 C004 176.67(10) . . . . ?
B00Y C006 C008 C004 0.06(13) . . . . ?
C007 C004 C008 C00S 175.84(12) . . . . ?
C00D C004 C008 C00S -2.32(19) . . . . ?
C007 C004 C008 C006 -2.21(14) . . . . ?
C00D C004 C008 C006 179.63(10) . . . . ?
C00H C005 C009 C00N 0.94(19) . . . . ?
C007 C005 C009 C00N 176.87(12) . . . . ?
C00Z N002 C00A C00J 177.48(14) . . . . ?
C010 N002 C00A C00J -3.1(2) . . . . ?
C00Z N002 C00A C00I -3.9(2) . . . . ?
C010 N002 C00A C00I 175.60(14) . . . . ?
C00C N001 C00B C00I 0.96(19) . . . . ?
B00Y N001 C00B C00I 173.44(11) . . . . ?
C00B N001 C00C C00J -0.28(19) . . . . ?
B00Y N001 C00C C00J -172.50(12) . . . . ?
C007 C004 C00D C00Q 107.93(15) . . . . ?
C008 C004 C00D C00Q -74.25(16) . . . . ?
C007 C004 C00D C00E -74.71(17) . . . . ?
C008 C004 C00D C00E 103.12(14) . . . . ?
C00Q C00D C00E C00P 0.02(19) . . . . ?
C004 C00D C00E C00P -177.41(12) . . . . ?
C008 C006 C00F C00R 0.26(18) . . . . ?
B00Y C006 C00F C00R 175.84(12) . . . . ?
C00K C003 C00G C00O -0.64(18) . . . . ?
B00Y C003 C00G C00O 175.67(11) . . . . ?
C009 C005 C00H C00X 0.23(19) . . . . ?
C007 C005 C00H C00X -175.70(12) . . . . ?
N001 C00B C00I C00A -1.0(2) . . . . ?
N002 C00A C00I C00B -178.44(12) . . . . ?
C00J C00A C00I C00B 0.30(18) . . . . ?
N001 C00C C00J C00A -0.3(2) . . . . ?
N002 C00A C00J C00C 179.07(12) . . . . ?
C00I C00A C00J C00C 0.33(19) . . . . ?
C00G C003 C00K C00T 0.65(18) . . . . ?
B00Y C003 C00K C00T -175.59(12) . . . . ?
C005 C009 C00N C00U -1.2(2) . . . . ?
C00T C00L C00O C00G 0.5(2) . . . . ?
C003 C00G C00O C00L 0.1(2) . . . . ?
C00W C00M C00P C00E 0.6(2) . . . . ?
C00D C00E C00P C00M -0.7(2) . . . . ?
C00E C00D C00Q C00W 0.7(2) . . . . ?
C004 C00D C00Q C00W 178.12(13) . . . . ?
C006 C00F C00R C00V 0.8(2) . . . . ?
C006 C008 C00S C00V 1.7(2) . . . . ?
C004 C008 C00S C00V -176.19(13) . . . . ?
C00O C00L C00T C00K -0.4(2) . . . . ?
C003 C00K C00T C00L -0.1(2) . . . . ?
C009 C00N C00U C00X 0.3(2) . . . . ?
C00F C00R C00V C00S -0.7(2) . . . . ?
C008 C00S C00V C00R -0.5(2) . . . . ?
C00P C00M C00W C00Q 0.1(2) . . . . ?
C00D C00Q C00W C00M -0.8(2) . . . . ?
C00N C00U C00X C00H 0.8(2) . . . . ?
C005 C00H C00X C00U -1.1(2) . . . . ?
C00B N001 B00Y C003 171.54(10) . . . . ?
C00C N001 B00Y C003 -16.47(15) . . . . ?
C00B N001 B00Y C006 -61.09(14) . . . . ?
C00C N001 B00Y C006 110.91(12) . . . . ?
C00B N001 B00Y C007 45.77(15) . . . . ?
C00C N001 B00Y C007 -142.23(11) . . . . ?
C00K C003 B00Y N001 105.55(13) . . . . ?
C00G C003 B00Y N001 -70.50(14) . . . . ?
C00K C003 B00Y C006 -15.71(16) . . . . ?
C00G C003 B00Y C006 168.24(11) . . . . ?
C00K C003 B00Y C007 -130.80(12) . . . . ?
C00G C003 B00Y C007 53.15(15) . . . . ?
C00F C006 B00Y N001 -59.13(17) . . . . ?
C008 C006 B00Y N001 116.74(10) . . . . ?
C00F C006 B00Y C003 62.40(17) . . . . ?
C008 C006 B00Y C003 -121.73(11) . . . . ?
C00F C006 B00Y C007 -174.24(13) . . . . ?
C008 C006 B00Y C007 1.63(12) . . . . ?
C004 C007 B00Y N001 -115.37(11) . . . . ?
C005 C007 B00Y N001 69.39(14) . . . . ?
C004 C007 B00Y C003 122.58(11) . . . . ?
C005 C007 B00Y C003 -52.65(15) . . . . ?
C004 C007 B00Y C006 -2.99(12) . . . . ?
C005 C007 B00Y C006 -178.22(10) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.7(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.9(6) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.2(6) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.1(6) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.9(5) . . . . ?
C4_1 C5_1 C6_1 C1_1 -1.6(6) . . . . ?

_refine_diff_density_max         0.251
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2360681'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;University of Wurzburg
Germany
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2y (K.Radacki, 2005-22)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H28 B N Si'
_chemical_formula_sum            'C29 H28 B N Si'
_chemical_formula_weight         429.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   13.0612(2)
_cell_length_b                   11.32090(10)
_cell_length_c                   16.7015(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.2250(10)
_cell_angle_gamma                90
_cell_volume                     2371.20(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11540
_cell_measurement_theta_min      3.7900
_cell_measurement_theta_max      74.0590


_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            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    0.980
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) 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
0 0 1 0.0117
2 -1 0 0.0324
-2 1 0 0.0579
0 -1 2 0.0366
2 -1 -1 0.0473
1 -2 0 0.0617
2 -1 -2 0.0588
-2 1 2 0.0395
1 1 -2 0.0817
1 1 -1 0.0849
0 -1 -1 0.0757
0 -1 -2 0.0698
-2 -2 -1 0.0641
-2 -1 1 0.0506
1 0 -2 0.0538
-2 -1 -2 0.0487
-1 0 -1 0.0294
2 0 1 0.0552

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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     63.00  88.00   0.50    0.50    --   50.00  52.00 -87.16   50
   2  ω     98.00 123.00   0.50    0.50    --   85.25  44.00-114.32   50
   3  ω    101.00 127.00   0.50    0.50    --   85.25  34.00-155.00   52
   4  ω     99.00 125.00   0.50    0.50    --   85.25  42.00-148.69   52
   5  ω     98.00 132.00   0.50    0.50    --   82.31  15.00-180.00   68
   6  ω     93.00 136.00   0.50    0.50    --   85.25  23.00 -89.24   86
   7  ω    107.00 133.00   0.50    0.50    --   82.31  15.00-150.00   52
   8  ω    101.00 126.00   0.50    0.50    --   85.25  65.00  -9.12   50
   9  ω     98.00 131.00   0.50    0.50    --   85.25  55.00 108.31   66
  10  ω     99.00 133.00   0.50    0.50    --   85.25  51.00 163.46   68
  11  ω     52.00  84.00   0.50    0.50    --   85.25 -83.00 168.86   64
  12  ω     38.00  63.00   0.50    0.50    --   58.61-129.00 -28.00   50
  13  ω     34.00  88.00   0.50    0.50    --   71.30-129.00 -28.00  108
  14  ω     79.00 104.00   0.50    0.50    --   85.25-137.00 -49.95   50
  15  ω     40.00  74.00   0.50    0.50    --   85.25-137.00 -49.95   68
  16  ω     39.00  65.00   0.50    0.50    --   85.25-136.00-104.66   52
  17  ω     37.00  69.00   0.50    0.50    --   82.31-129.00 -28.00   64
  18  ω     52.00  82.00   0.50    0.50    --   85.25-116.00   6.71   60
  19  ω     37.00  71.00   0.50    0.50    --   85.25-116.00  -1.18   68
  20  ω     72.00  97.00   0.50    0.50    --   85.25-114.00 -31.65   50
  21  ω     39.00  66.00   0.50    0.50    --   85.25-116.00 -27.26   54
  22  ω     71.00  97.00   0.50    0.50    --   82.31-112.00  30.00   52
  23  ω     42.00 101.00   0.50    0.50    --   85.25-124.00 107.87  118
  24  ω     73.00  99.00   0.50    0.50    --   85.25-124.00 147.39   52
  25  ω     38.00  84.00   0.50    0.50    --   85.25-118.00 149.79   92
  26  ω     60.00  97.00   0.50    0.50    --   82.31-112.00 120.00   74
  27  ω     71.00  97.00   0.50    0.50    --   82.31-112.00  90.00   52
  28  ω     42.00  69.00   0.50    0.50    --   82.31 -95.00  60.00   54
  29  ω     40.00  66.00   0.50    0.50    --   85.25-110.00  29.45   52
  30  ω     67.00  93.00   0.50    0.50    --   85.25-110.00  29.45   52
  31  ω     45.00  87.00   0.50    0.50    --   85.25 -94.00  36.27   84
  32  ω     43.00  68.00   0.50    0.50    --   85.25 -93.00  -2.42   50
  33  ω     68.00  94.00   0.50    0.50    --   85.25 -99.00  -4.43   52
  34  ω     67.00  93.00   0.50    0.50    --   85.25 -95.00 -35.13   52
  35  ω     52.00  90.00   0.50    0.50    --   82.31 -95.00 -60.00   76
  36  ω     45.00  70.00   0.50    0.50    --   85.25 -88.00 -80.05   50
  37  ω    104.00 129.00   0.50    0.50    --   85.25 112.00-124.51   50
  38  ω    100.00 133.00   0.50    0.50    --   85.25 119.00-112.12   66
  39  ω    103.00 134.00   0.50    0.50    --   85.25 115.00-101.23   62
  40  ω    104.00 133.00   0.50    0.50    --   85.25 117.00 156.18   58
  41  ω    -57.00 -16.00   0.50    0.50    --  -60.19 129.00  44.00   82
  42  ω    -89.00 -64.00   0.50    0.50    --  -76.37 129.00  44.00   50
  43  ω    -85.00 -60.00   0.50    0.50    --  -69.72 129.00  44.00   50
  44  ω    -95.00 -69.00   0.50    0.50    --  -79.50 107.00  34.05   52
  45  ω    -93.00 -63.00   0.50    0.50    --  -79.50 108.00  -2.22   60
  46  ω    -61.00 -35.00   0.50    0.50    --  -79.50 108.00  -2.22   52
  47  ω   -114.00 -86.00   0.50    0.50    --  -70.00 -59.00 -31.61   56
  48  ω   -121.00 -93.00   0.50    0.50    --  -79.50 -54.00 -10.09   56
  49  ω   -117.00 -84.00   0.50    0.50    --  -70.00 -56.00 140.36   66
  50  ω   -103.00 -72.00   0.50    0.50    --  -58.00 -48.00  -6.32   62
  51  ω   -128.00 -94.00   0.50    0.50    --  -79.50 -52.00 -63.42   68
  52  ω    -97.00 -67.00   0.50    0.50    --  -50.00 -51.00-162.70   60

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            30697
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.820
_diffrn_reflns_theta_max         75.218
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4819
_reflns_number_gt                4182
_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 1.171.41.112a (Rigaku OD, 2021)'
_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-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)+(0.0661P)²+0.8981P] 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         4819
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si01 Si 0.79074(3) 0.49981(4) 0.44842(3) 0.02948(13) Uani 1 1 d . . . . .
N002 N 0.65280(10) 0.49693(12) 0.38629(8) 0.0272(3) Uani 1 1 d . . . . .
C003 C 0.49349(12) 0.56017(15) 0.23497(9) 0.0278(3) Uani 1 1 d . . . . .
C004 C 0.51494(12) 0.63259(14) 0.31030(9) 0.0271(3) Uani 1 1 d . . . . .
C005 C 0.60047(12) 0.66051(14) 0.46364(9) 0.0278(3) Uani 1 1 d . . . . .
C006 C 0.53613(12) 0.44444(15) 0.24077(9) 0.0280(3) Uani 1 1 d . . . . .
C007 C 0.60472(12) 0.58979(15) 0.53304(9) 0.0284(3) Uani 1 1 d . . . . .
H007 H 0.600264 0.506378 0.526844 0.034 Uiso 1 1 calc R U . . .
C008 C 0.58900(12) 0.60029(14) 0.38180(9) 0.0273(3) Uani 1 1 d . . . . .
C009 C 0.50973(13) 0.37320(16) 0.16848(10) 0.0320(3) Uani 1 1 d . . . . .
H009 H 0.535132 0.294201 0.171980 0.038 Uiso 1 1 calc R U . . .
C00A C 0.61536(12) 0.63958(16) 0.61097(10) 0.0319(4) Uani 1 1 d . . . . .
H00A H 0.618265 0.590266 0.657575 0.038 Uiso 1 1 calc R U . . .
C00B C 0.66501(12) 0.27989(15) 0.33833(10) 0.0308(3) Uani 1 1 d . . . . .
C00C C 0.35593(13) 0.73505(16) 0.33461(10) 0.0333(4) Uani 1 1 d . . . . .
H00C H 0.337706 0.663386 0.356861 0.040 Uiso 1 1 calc R U . . .
B0 B 0.61801(14) 0.40800(17) 0.32296(11) 0.0281(4) Uani 1 1 d . . . . .
C00D C 0.65390(13) 0.21473(15) 0.40687(10) 0.0335(4) Uani 1 1 d . . . . .
H00D H 0.619791 0.250293 0.444119 0.040 Uiso 1 1 calc R U . . .
C00E C 0.44690(12) 0.74016(14) 0.30665(9) 0.0285(3) Uani 1 1 d . . . . .
C00F C 0.60639(13) 0.78284(15) 0.47419(10) 0.0328(4) Uani 1 1 d . . . . .
H00F H 0.603203 0.832639 0.427769 0.039 Uiso 1 1 calc R U . . .
C00G C 0.62172(14) 0.76068(16) 0.62069(10) 0.0360(4) Uani 1 1 d . . . . .
H00G H 0.629343 0.795003 0.673944 0.043 Uiso 1 1 calc R U . . .
C00H C 0.42820(13) 0.60068(16) 0.15780(10) 0.0334(4) Uani 1 1 d . . . . .
H00H H 0.397900 0.677489 0.153837 0.040 Uiso 1 1 calc R U . . .
C00I C 0.40790(14) 0.52980(17) 0.08796(10) 0.0368(4) Uani 1 1 d . . . . .
H00I H 0.366045 0.559454 0.035879 0.044 Uiso 1 1 calc R U . . .
C00J C 0.81796(13) 0.41876(16) 0.54928(10) 0.0350(4) Uani 1 1 d . . . . .
H00B H 0.782217 0.341808 0.540042 0.053 Uiso 1 1 calc R U . . .
H00E H 0.791006 0.464756 0.588787 0.053 Uiso 1 1 calc R U . . .
H00J H 0.894985 0.407071 0.572055 0.053 Uiso 1 1 calc R U . . .
C00K C 0.61689(14) 0.83203(16) 0.55206(10) 0.0368(4) Uani 1 1 d . . . . .
H00K H 0.620836 0.915416 0.558572 0.044 Uiso 1 1 calc R U . . .
C00L C 0.47116(14) 0.84596(16) 0.27370(10) 0.0354(4) Uani 1 1 d . . . . .
H00L H 0.532459 0.850580 0.253822 0.042 Uiso 1 1 calc R U . . .
C00M C 0.44797(14) 0.41545(16) 0.09291(10) 0.0358(4) Uani 1 1 d . . . . .
H00M H 0.432964 0.366816 0.044668 0.043 Uiso 1 1 calc R U . . .
C00N C 0.83528(14) 0.65661(17) 0.46683(12) 0.0397(4) Uani 1 1 d . . . . .
H00N H 0.804085 0.703082 0.416399 0.060 Uiso 1 1 calc R U . . .
H00O H 0.913232 0.660188 0.480485 0.060 Uiso 1 1 calc R U . . .
H00P H 0.811924 0.688895 0.513266 0.060 Uiso 1 1 calc R U . . .
C00O C 0.40716(16) 0.94470(17) 0.26949(11) 0.0404(4) Uani 1 1 d . . . . .
H00Q H 0.424972 1.016610 0.247295 0.048 Uiso 1 1 calc R U . . .
C00P C 0.71579(13) 0.22293(17) 0.28517(11) 0.0389(4) Uani 1 1 d . . . . .
H00R H 0.723476 0.263491 0.237390 0.047 Uiso 1 1 calc R U . . .
C00Q C 0.31715(15) 0.93832(17) 0.29770(11) 0.0408(4) Uani 1 1 d . . . . .
H00S H 0.272950 1.005763 0.294678 0.049 Uiso 1 1 calc R U . . .
C00R C 0.87643(13) 0.43252(18) 0.38787(11) 0.0398(4) Uani 1 1 d . . . . .
H00T H 0.851675 0.458471 0.329659 0.060 Uiso 1 1 calc R U . . .
H00U H 0.872072 0.346234 0.390320 0.060 Uiso 1 1 calc R U . . .
H00V H 0.950516 0.457543 0.411859 0.060 Uiso 1 1 calc R U . . .
C00S C 0.29184(14) 0.83395(17) 0.33015(11) 0.0399(4) Uani 1 1 d . . . . .
H00W H 0.230162 0.829697 0.349572 0.048 Uiso 1 1 calc R U . . .
C00T C 0.69117(16) 0.10031(17) 0.42173(12) 0.0439(4) Uani 1 1 d . . . . .
H00X H 0.681568 0.057794 0.468138 0.053 Uiso 1 1 calc R U . . .
C00U C 0.75473(15) 0.10954(19) 0.30072(13) 0.0484(5) Uani 1 1 d . . . . .
H00Y H 0.790108 0.073740 0.264393 0.058 Uiso 1 1 calc R U . . .
C00W C 0.74266(17) 0.04769(19) 0.36868(13) 0.0516(5) Uani 1 1 d . . . . .
H00Z H 0.769460 -0.030505 0.379106 0.062 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
Si01 N002 1.8108(14) . ?
Si01 C00J 1.8631(17) . ?
Si01 C00N 1.8666(19) . ?
Si01 C00R 1.8677(17) . ?
N002 C008 1.426(2) . ?
N002 B0 1.439(2) . ?
C003 C00H 1.409(2) . ?
C003 C006 1.416(2) . ?
C003 C004 1.462(2) . ?
C004 C008 1.360(2) . ?
C004 C00E 1.499(2) . ?
C005 C00F 1.395(2) . ?
C005 C007 1.397(2) . ?
C005 C008 1.497(2) . ?
C006 C009 1.412(2) . ?
C006 B0 1.542(2) . ?
C007 C00A 1.389(2) . ?
C007 H007 0.9500 . ?
C009 C00M 1.380(2) . ?
C009 H009 0.9500 . ?
C00A C00G 1.380(2) . ?
C00A H00A 0.9500 . ?
C00B C00D 1.403(2) . ?
C00B C00P 1.405(2) . ?
C00B B0 1.568(2) . ?
C00C C00S 1.387(2) . ?
C00C C00E 1.394(2) . ?
C00C H00C 0.9500 . ?
C00D C00T 1.382(2) . ?
C00D H00D 0.9500 . ?
C00E C00L 1.391(2) . ?
C00F C00K 1.386(2) . ?
C00F H00F 0.9500 . ?
C00G C00K 1.389(2) . ?
C00G H00G 0.9500 . ?
C00H C00I 1.379(2) . ?
C00H H00H 0.9500 . ?
C00I C00M 1.390(3) . ?
C00I H00I 0.9500 . ?
C00J H00B 0.9800 . ?
C00J H00E 0.9800 . ?
C00J H00J 0.9800 . ?
C00K H00K 0.9500 . ?
C00L C00O 1.386(3) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9800 . ?
C00N H00O 0.9800 . ?
C00N H00P 0.9800 . ?
C00O C00Q 1.385(3) . ?
C00O H00Q 0.9500 . ?
C00P C00U 1.378(3) . ?
C00P H00R 0.9500 . ?
C00Q C00S 1.378(3) . ?
C00Q H00S 0.9500 . ?
C00R H00T 0.9800 . ?
C00R H00U 0.9800 . ?
C00R H00V 0.9800 . ?
C00S H00W 0.9500 . ?
C00T C00W 1.387(3) . ?
C00T H00X 0.9500 . ?
C00U C00W 1.380(3) . ?
C00U H00Y 0.9500 . ?
C00W H00Z 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
N002 Si01 C00J 114.66(7) . . ?
N002 Si01 C00N 109.02(7) . . ?
C00J Si01 C00N 110.34(8) . . ?
N002 Si01 C00R 109.46(7) . . ?
C00J Si01 C00R 107.27(8) . . ?
C00N Si01 C00R 105.71(9) . . ?
C008 N002 B0 118.39(13) . . ?
C008 N002 Si01 119.24(10) . . ?
B0 N002 Si01 119.55(11) . . ?
C00H C003 C006 119.33(14) . . ?
C00H C003 C004 121.75(15) . . ?
C006 C003 C004 118.87(14) . . ?
C008 C004 C003 121.55(15) . . ?
C008 C004 C00E 121.49(14) . . ?
C003 C004 C00E 116.86(13) . . ?
C00F C005 C007 118.43(14) . . ?
C00F C005 C008 123.72(14) . . ?
C007 C005 C008 117.85(14) . . ?
C009 C006 C003 118.19(14) . . ?
C009 C006 B0 123.45(15) . . ?
C003 C006 B0 118.04(14) . . ?
C00A C007 C005 121.01(15) . . ?
C00A C007 H007 119.5 . . ?
C005 C007 H007 119.5 . . ?
C004 C008 N002 121.90(14) . . ?
C004 C008 C005 122.99(14) . . ?
N002 C008 C005 114.69(13) . . ?
C00M C009 C006 121.65(16) . . ?
C00M C009 H009 119.2 . . ?
C006 C009 H009 119.2 . . ?
C00G C00A C007 120.01(15) . . ?
C00G C00A H00A 120.0 . . ?
C007 C00A H00A 120.0 . . ?
C00D C00B C00P 116.69(16) . . ?
C00D C00B B0 119.67(14) . . ?
C00P C00B B0 123.61(15) . . ?
C00S C00C C00E 120.43(17) . . ?
C00S C00C H00C 119.8 . . ?
C00E C00C H00C 119.8 . . ?
N002 B0 C006 117.73(15) . . ?
N002 B0 C00B 119.88(14) . . ?
C006 B0 C00B 122.39(14) . . ?
C00T C00D C00B 121.87(17) . . ?
C00T C00D H00D 119.1 . . ?
C00B C00D H00D 119.1 . . ?
C00L C00E C00C 118.55(15) . . ?
C00L C00E C004 121.17(14) . . ?
C00C C00E C004 120.26(14) . . ?
C00K C00F C005 120.31(15) . . ?
C00K C00F H00F 119.8 . . ?
C005 C00F H00F 119.8 . . ?
C00A C00G C00K 119.54(15) . . ?
C00A C00G H00G 120.2 . . ?
C00K C00G H00G 120.2 . . ?
C00I C00H C003 120.57(16) . . ?
C00I C00H H00H 119.7 . . ?
C003 C00H H00H 119.7 . . ?
C00H C00I C00M 120.75(16) . . ?
C00H C00I H00I 119.6 . . ?
C00M C00I H00I 119.6 . . ?
Si01 C00J H00B 109.5 . . ?
Si01 C00J H00E 109.5 . . ?
H00B C00J H00E 109.5 . . ?
Si01 C00J H00J 109.5 . . ?
H00B C00J H00J 109.5 . . ?
H00E C00J H00J 109.5 . . ?
C00F C00K C00G 120.69(16) . . ?
C00F C00K H00K 119.7 . . ?
C00G C00K H00K 119.7 . . ?
C00O C00L C00E 120.91(16) . . ?
C00O C00L H00L 119.5 . . ?
C00E C00L H00L 119.5 . . ?
C009 C00M C00I 119.43(15) . . ?
C009 C00M H00M 120.3 . . ?
C00I C00M H00M 120.3 . . ?
Si01 C00N H00N 109.5 . . ?
Si01 C00N H00O 109.5 . . ?
H00N C00N H00O 109.5 . . ?
Si01 C00N H00P 109.5 . . ?
H00N C00N H00P 109.5 . . ?
H00O C00N H00P 109.5 . . ?
C00Q C00O C00L 119.86(17) . . ?
C00Q C00O H00Q 120.1 . . ?
C00L C00O H00Q 120.1 . . ?
C00U C00P C00B 121.53(18) . . ?
C00U C00P H00R 119.2 . . ?
C00B C00P H00R 119.2 . . ?
C00S C00Q C00O 119.87(17) . . ?
C00S C00Q H00S 120.1 . . ?
C00O C00Q H00S 120.1 . . ?
Si01 C00R H00T 109.5 . . ?
Si01 C00R H00U 109.5 . . ?
H00T C00R H00U 109.5 . . ?
Si01 C00R H00V 109.5 . . ?
H00T C00R H00V 109.5 . . ?
H00U C00R H00V 109.5 . . ?
C00Q C00S C00C 120.36(16) . . ?
C00Q C00S H00W 119.8 . . ?
C00C C00S H00W 119.8 . . ?
C00D C00T C00W 119.81(19) . . ?
C00D C00T H00X 120.1 . . ?
C00W C00T H00X 120.1 . . ?
C00P C00U C00W 120.44(18) . . ?
C00P C00U H00Y 119.8 . . ?
C00W C00U H00Y 119.8 . . ?
C00U C00W C00T 119.65(18) . . ?
C00U C00W H00Z 120.2 . . ?
C00T C00W H00Z 120.2 . . ?

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
C00J Si01 N002 C008 105.27(12) . . . . ?
C00N Si01 N002 C008 -18.98(13) . . . . ?
C00R Si01 N002 C008 -134.16(12) . . . . ?
C00J Si01 N002 B0 -94.02(13) . . . . ?
C00N Si01 N002 B0 141.73(12) . . . . ?
C00R Si01 N002 B0 26.54(14) . . . . ?
C00H C003 C004 C008 -170.98(15) . . . . ?
C006 C003 C004 C008 11.6(2) . . . . ?
C00H C003 C004 C00E 12.7(2) . . . . ?
C006 C003 C004 C00E -164.72(13) . . . . ?
C00H C003 C006 C009 -1.0(2) . . . . ?
C004 C003 C006 C009 176.48(13) . . . . ?
C00H C003 C006 B0 172.69(14) . . . . ?
C004 C003 C006 B0 -9.8(2) . . . . ?
C00F C005 C007 C00A -0.5(2) . . . . ?
C008 C005 C007 C00A 179.97(14) . . . . ?
C003 C004 C008 N002 2.7(2) . . . . ?
C00E C004 C008 N002 178.87(13) . . . . ?
C003 C004 C008 C005 -169.42(14) . . . . ?
C00E C004 C008 C005 6.8(2) . . . . ?
B0 N002 C008 C004 -18.2(2) . . . . ?
Si01 N002 C008 C004 142.76(13) . . . . ?
B0 N002 C008 C005 154.55(13) . . . . ?
Si01 N002 C008 C005 -44.52(16) . . . . ?
C00F C005 C008 C004 -49.0(2) . . . . ?
C007 C005 C008 C004 130.53(16) . . . . ?
C00F C005 C008 N002 138.35(16) . . . . ?
C007 C005 C008 N002 -42.11(19) . . . . ?
C003 C006 C009 C00M 2.8(2) . . . . ?
B0 C006 C009 C00M -170.55(15) . . . . ?
C005 C007 C00A C00G 0.1(2) . . . . ?
C008 N002 B0 C006 18.8(2) . . . . ?
Si01 N002 B0 C006 -142.08(11) . . . . ?
C008 N002 B0 C00B -162.35(13) . . . . ?
Si01 N002 B0 C00B 36.78(18) . . . . ?
C009 C006 B0 N002 168.27(14) . . . . ?
C003 C006 B0 N002 -5.1(2) . . . . ?
C009 C006 B0 C00B -10.6(2) . . . . ?
C003 C006 B0 C00B 176.12(13) . . . . ?
C00D C00B B0 N002 58.4(2) . . . . ?
C00P C00B B0 N002 -123.85(17) . . . . ?
C00D C00B B0 C006 -122.82(17) . . . . ?
C00P C00B B0 C006 55.0(2) . . . . ?
C00P C00B C00D C00T 0.2(2) . . . . ?
B0 C00B C00D C00T 178.09(16) . . . . ?
C00S C00C C00E C00L -0.5(2) . . . . ?
C00S C00C C00E C004 -179.01(15) . . . . ?
C008 C004 C00E C00L 99.77(18) . . . . ?
C003 C004 C00E C00L -83.89(19) . . . . ?
C008 C004 C00E C00C -81.8(2) . . . . ?
C003 C004 C00E C00C 94.54(17) . . . . ?
C007 C005 C00F C00K 0.4(2) . . . . ?
C008 C005 C00F C00K 179.94(15) . . . . ?
C007 C00A C00G C00K 0.3(3) . . . . ?
C006 C003 C00H C00I -1.6(2) . . . . ?
C004 C003 C00H C00I -178.97(15) . . . . ?
C003 C00H C00I C00M 2.5(3) . . . . ?
C005 C00F C00K C00G 0.0(3) . . . . ?
C00A C00G C00K C00F -0.4(3) . . . . ?
C00C C00E C00L C00O 0.7(2) . . . . ?
C004 C00E C00L C00O 179.14(15) . . . . ?
C006 C009 C00M C00I -1.9(2) . . . . ?
C00H C00I C00M C009 -0.7(3) . . . . ?
C00E C00L C00O C00Q -0.6(3) . . . . ?
C00D C00B C00P C00U -1.3(3) . . . . ?
B0 C00B C00P C00U -179.18(16) . . . . ?
C00L C00O C00Q C00S 0.3(3) . . . . ?
C00O C00Q C00S C00C -0.1(3) . . . . ?
C00E C00C C00S C00Q 0.3(3) . . . . ?
C00B C00D C00T C00W 1.0(3) . . . . ?
C00B C00P C00U C00W 1.4(3) . . . . ?
C00P C00U C00W C00T -0.1(3) . . . . ?
C00D C00T C00W C00U -1.0(3) . . . . ?

_refine_diff_density_max         0.344
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2360682'
loop_
_audit_author_name
_audit_author_address
'Maximilian Michel'
;University of Wurzburg
Germany
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2y (K.Radacki, 2005-22)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H47 B2 N3 Si, C6 H6'
_chemical_formula_sum            'C61 H53 B2 N3 Si'
_chemical_formula_weight         877.77

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'
Si Si 0.2541 0.3302 '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                   13.45630(10)
_cell_length_b                   30.1996(2)
_cell_length_c                   11.78090(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.8290(10)
_cell_angle_gamma                90
_cell_volume                     4742.84(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    78361
_cell_measurement_theta_min      2.9230
_cell_measurement_theta_max      75.1890


_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 pale colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.251
_exptl_absorpt_coefficient_mu    0.767
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.610
_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
0 -1 0 0.1569
0 1 0 0.1634
-1 -1 2 0.1945
1 2 -2 0.3027
1 0 -2 0.3426
1 2 -1 0.2405
-1 -2 1 0.1989
1 2 0 0.1311
-1 -1 1 0.1923
1 1 -1 0.2654
0 -1 -1 0.3542
-1 -1 0 0.1673
2 -1 0 0.1164
-2 1 0 0.1378
1 0 2 0.1467
-1 1 2 0.1773
0 0 -1 0.3451
-2 1 -2 0.2696
0 0 1 0.1618
2 1 0 0.0952
-2 -1 0 0.1562
0 1 2 0.1592
-1 0 1 0.1868
1 1 1 0.1346
2 1 2 0.1260
2 1 1 0.1082
2 -1 2 0.1432
2 -1 1 0.1256
1 -1 -1 0.3167
2 -2 -1 0.2425
-2 2 1 0.1774
1 -2 0 0.1439
-1 2 0 0.1797
0 -1 2 0.1694
0 1 -1 0.3172
0 -2 -1 0.3320
0 2 1 0.1850
-1 0 -2 0.3103

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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     60.00  85.00   0.50    0.05    --   46.00  52.00-101.72   50
   2  ω    101.00 127.00   0.50    0.05    --   85.25  49.00-133.35   52
   3  ω    109.00 135.00   0.50    0.05    --   85.25  45.00-154.89   52
   4  ω    105.00 131.00   0.50    0.05    --   85.25  58.00 -84.27   52
   5  ω     98.00 123.00   0.50    0.05    --   85.25  44.00-160.01   50
   6  ω     98.00 129.00   0.50    0.05    --   82.00  46.00  35.26   62
   7  ω    104.00 136.00   0.50    0.05    --   85.25  32.00  43.13   64
   8  ω     97.00 122.00   0.50    0.05    --   85.25  56.00 118.05   50
   9  ω     98.00 123.00   0.50    0.05    --   85.25  41.00 151.31   50
  10  ω    103.00 131.00   0.50    0.05    --   85.25  35.00 175.61   56
  11  ω     78.00 126.00   0.50    0.05    --   85.25  17.00 164.41   96
  12  ω     75.00 132.00   0.50    0.05    --   85.25  20.00 131.65  114
  13  ω     34.00  59.00   0.50    0.05    --   22.00  59.00  90.91   50
  14  ω     75.00 105.00   0.50    0.05    --   85.25  11.00  10.20   60
  15  ω     91.00 135.00   0.50    0.05    --   85.25  23.00  10.56   88
  16  ω    103.00 128.00   0.50    0.05    --   85.25 114.00  34.46   50
  17  ω    102.00 133.00   0.50    0.05    --   85.25 127.00  92.96   62
  18  ω     97.00 126.00   0.50    0.05    --   85.25 125.00 124.14   58
  19  ω     93.00 120.00   0.50    0.05    --   85.25 138.00-166.97   54
  20  ω     91.00 124.00   0.50    0.05    --   85.25 136.00-134.76   66
  21  ω    100.00 133.00   0.50    0.05    --   85.25 119.00 -83.08   66
  22  ω     47.00  76.00   0.50    0.05    --   85.25 -77.00  17.53   58
  23  ω     52.00  97.00   0.50    0.05    --   85.25-137.00 149.76   90
  24  ω     66.00  92.00   0.50    0.05    --   85.25-136.00  72.03   52
  25  ω     38.00  69.00   0.50    0.05    --   85.25-132.00 -48.84   62
  26  ω     39.00  64.00   0.50    0.05    --   85.25-137.00 -62.25   50
  27  ω     81.00 107.00   0.50    0.05    --   85.25-137.00 -62.25   52
  28  ω     78.00 103.00   0.50    0.05    --   85.25-132.00-155.93   50
  29  ω     71.00 101.00   0.50    0.05    --   85.25-132.00-168.65   60
  30  ω     41.00  67.00   0.50    0.05    --   85.25-132.00-168.65   52
  31  ω     41.00  86.00   0.50    0.05    --   85.25-134.00-179.75   90
  32  ω     37.00  65.00   0.50    0.05    --   85.25-126.00-125.25   56
  33  ω     35.00  61.00   0.50    0.05    --   71.30-117.00-147.00   52
  34  ω     70.00  95.00   0.50    0.05    --   71.30-117.00-147.00   50
  35  ω     49.00  95.00   0.50    0.05    --   82.31-117.00-147.00   92
  36  ω     15.00  79.00   0.50    0.05    --   58.61-117.00-147.00  128
  37  ω     42.00  68.00   0.50    0.05    --   85.25-116.00 -37.47   52
  38  ω     72.00  97.00   0.50    0.05    --   85.25-116.00 -37.47   50
  39  ω     55.00  81.00   0.50    0.05    --   85.25-119.00  15.37   52
  40  ω     52.00  80.00   0.50    0.05    --   58.61-126.00  30.00   56
  41  ω     36.00  62.00   0.50    0.05    --   82.31-112.00 -30.00   52
  42  ω     72.00  97.00   0.50    0.05    --   82.31-112.00  60.00   50
  43  ω     70.00  96.00   0.50    0.05    --   82.31-112.00 120.00   52
  44  ω     72.00  97.00   0.50    0.05    --   82.31-112.00 150.00   50
  45  ω     42.00  68.00   0.50    0.05    --   85.25-130.00 149.70   52
  46  ω     35.00  60.00   0.50    0.05    --   82.31-112.00 120.00   50
  47  ω     38.00  64.00   0.50    0.05    --   82.31-112.00 150.00   52
  48  ω     72.00  97.00   0.50    0.05    --   82.31-112.00 -60.00   50
  49  ω     49.00  97.00   0.50    0.05    --   82.31-112.00 -90.00   96
  50  ω     70.00  95.00   0.50    0.05    --   82.31-112.00-180.00   50
  51  ω     41.00  97.00   0.50    0.05    --   82.31-112.00-120.00  112
  52  ω     38.00  94.00   0.50    0.05    --   85.25-112.00  19.78  112
  53  ω     41.00  95.00   0.50    0.05    --   85.25-110.00 100.84  108
  54  ω     40.00  94.00   0.50    0.05    --   85.25-107.00  70.12  108
  55  ω     47.00  93.00   0.50    0.05    --   85.25-101.00  23.00   92
  56  ω     42.00  95.00   0.50    0.05    --   85.25-108.00 -18.46  106
  57  ω     42.00  94.00   0.50    0.05    --   85.25-102.00 -39.57  104
  58  ω     42.00  94.00   0.50    0.05    --   85.25 -99.00 -62.63  104
  59  ω     40.00  65.00   0.50    0.05    --   82.31 -95.00-120.00   50
  60  ω     43.00  69.00   0.50    0.05    --   85.25-103.00 -87.67   52
  61  ω     47.00  73.00   0.50    0.05    --   85.25 -95.00-155.69   52
  62  ω     43.00  83.00   0.50    0.05    --   85.25 -93.00-106.33   80
  63  ω     69.00  94.00   0.50    0.05    --   85.25 -99.00 -23.95   50
  64  ω     19.00  51.00   0.50    0.05    --   58.61 -95.00  30.00   64
  65  ω     51.00  89.00   0.50    0.05    --   85.25 -91.00 169.61   76
  66  ω     56.00  94.00   0.50    0.05    --   85.25 -99.00 110.53   76
  67  ω     51.00  87.00   0.50    0.05    --   85.25 -91.00 120.75   72
  68  ω     46.00  71.00   0.50    0.05    --   85.25 -83.00 -21.59   50
  69  ω     46.00  71.00   0.50    0.05    --   85.25 -77.00 -57.38   50
  70  ω     44.00  89.00   0.50    0.05    --   85.25 -90.00-165.09   90
  71  ω     55.00  81.00   0.50    0.05    --   85.25 -90.00 -92.03   52
  72  ω   -127.00 -93.00   0.50    0.05    --  -79.50 -50.00 -29.16   68
  73  ω   -118.00 -84.00   0.50    0.05    --  -70.00 -54.00-110.74   68
  74  ω   -124.00 -98.00   0.50    0.05    --  -79.50 -64.00  47.28   52
  75  ω   -118.00 -92.00   0.50    0.05    --  -74.00 -56.00 134.31   52
  76  ω   -118.00 -92.00   0.50    0.05    --  -79.50 -54.00 109.94   52
  77  ω    -97.00 -71.00   0.50    0.05    --  -58.00 -51.00  20.51   52
  78  ω    -91.00 -64.00   0.50    0.05    --  -46.00 -50.00  53.52   54
  79  ω   -124.00 -99.00   0.50    0.05    --  -79.50 -65.00  80.34   50
  80  ω   -101.00 -70.00   0.50    0.05    --  -54.00 -52.00 -12.19   62
  81  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -50.00-157.30   70
  82  ω   -128.00-103.00   0.50    0.05    --  -79.50-117.00 -95.27   50
  83  ω   -122.00 -96.00   0.50    0.05    --  -79.50-120.00 -68.29   52
  84  ω    -60.00 -31.00   0.50    0.05    --  -79.50 120.00 177.18   58
  85  ω    -84.00 -39.00   0.50    0.05    --  -79.50 103.00  38.65   90
  86  ω    -96.00 -66.00   0.50    0.05    --  -76.37 117.00 -59.00   60
  87  ω    -82.00 -57.00   0.50    0.05    --  -69.72 117.00 -59.00   50
  88  ω    -57.00 -22.00   0.50    0.05    --  -60.19 117.00 -59.00   70
  89  ω    -97.00 -31.00   0.50    0.05    --  -79.50 113.00-117.03  132

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            117141
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.927
_diffrn_reflns_theta_max         75.252
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9732
_reflns_number_gt                9162
_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 1.171.41.112a (Rigaku OD, 2021)'
_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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
The displacement parameters of the benzene residue were restrained to the 
same value with similarity restraint SIMU. The Uii displacement parameters 
of atoms of the benzene residue were restrained with ISOR keyword to 
approximate isotropic behavior.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+3.1816P] 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         9732
_refine_ls_number_parameters     607
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.042
_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 B 0.48123(11) 0.35264(5) 0.27764(12) 0.0162(3) Uani 1 1 d . . . . .
B2 B 0.69487(11) 0.39343(5) 0.11625(13) 0.0170(3) Uani 1 1 d . . . . .
N3 N 0.60819(8) 0.37965(4) 0.16698(9) 0.0156(2) Uani 1 1 d . . . . .
N4 N 0.51947(8) 0.38049(4) 0.09784(9) 0.0163(2) Uani 1 1 d . . . . .
N5 N 0.44608(8) 0.37068(4) 0.15092(9) 0.0159(2) Uani 1 1 d . . . . .
Si6 Si 0.32000(3) 0.37289(2) 0.07006(3) 0.01788(9) Uani 1 1 d . . . . .
C7 C 0.25815(11) 0.31982(5) 0.09754(13) 0.0244(3) Uani 1 1 d . . . . .
H00A H 0.188129 0.320520 0.061360 0.037 Uiso 1 1 calc R U . . .
H00B H 0.260409 0.315564 0.180317 0.037 Uiso 1 1 calc R U . . .
H00E H 0.293212 0.295349 0.065464 0.037 Uiso 1 1 calc R U . . .
C8 C 0.25736(11) 0.42098(5) 0.12746(14) 0.0266(3) Uani 1 1 d . . . . .
H01G H 0.290748 0.448340 0.108723 0.040 Uiso 1 1 calc R U . . .
H01H H 0.261381 0.418211 0.210848 0.040 Uiso 1 1 calc R U . . .
H01I H 0.186815 0.421822 0.093190 0.040 Uiso 1 1 calc R U . . .
C9 C 0.33063(11) 0.37886(5) -0.08446(12) 0.0233(3) Uani 1 1 d . . . . .
H01A H 0.293206 0.354995 -0.127482 0.035 Uiso 1 1 calc R U . . .
H01B H 0.401382 0.377213 -0.095644 0.035 Uiso 1 1 calc R U . . .
H01C H 0.302923 0.407528 -0.111928 0.035 Uiso 1 1 calc R U . . .
C10 C 0.59957(10) 0.37105(4) 0.28922(11) 0.0155(3) Uani 1 1 d . . . . .
C11 C 0.60132(10) 0.41632(4) 0.36285(11) 0.0158(3) Uani 1 1 d . . . . .
C12 C 0.51452(10) 0.40730(4) 0.43459(11) 0.0166(3) Uani 1 1 d . . . . .
C14 C 0.35559(10) 0.37011(5) 0.43318(12) 0.0210(3) Uani 1 1 d . . . . .
H14 H 0.304470 0.351323 0.396285 0.025 Uiso 1 1 calc R U . . .
C13 C 0.44168(10) 0.37768(4) 0.38197(11) 0.0172(3) Uani 1 1 d . . . . .
C15 C 0.34344(11) 0.38964(5) 0.53746(13) 0.0239(3) Uani 1 1 d . . . . .
H15 H 0.284087 0.384546 0.570905 0.029 Uiso 1 1 calc R U . . .
C16 C 0.41853(11) 0.41654(5) 0.59204(12) 0.0225(3) Uani 1 1 d . . . . .
H16 H 0.411804 0.428860 0.664799 0.027 Uiso 1 1 calc R U . . .
C17 C 0.50402(10) 0.42571(5) 0.54110(11) 0.0199(3) Uani 1 1 d . . . . .
H17 H 0.554934 0.444415 0.578747 0.024 Uiso 1 1 calc R U . . .
C18 C 0.46738(10) 0.29943(4) 0.26883(11) 0.0176(3) Uani 1 1 d . . . . .
C19 C 0.43170(12) 0.27428(5) 0.35408(12) 0.0247(3) Uani 1 1 d . . . . .
H19 H 0.413004 0.288931 0.419323 0.030 Uiso 1 1 calc R U . . .
C20 C 0.42263(14) 0.22844(5) 0.34661(14) 0.0332(4) Uani 1 1 d . . . . .
H01O H 0.398823 0.212348 0.406757 0.040 Uiso 1 1 calc R U . . .
C21 C 0.44814(13) 0.20610(5) 0.25186(14) 0.0309(3) Uani 1 1 d . . . . .
H01K H 0.440928 0.174861 0.245925 0.037 Uiso 1 1 calc R U . . .
C22 C 0.48429(12) 0.23008(5) 0.16603(13) 0.0248(3) Uani 1 1 d . . . . .
H22 H 0.502482 0.215248 0.100798 0.030 Uiso 1 1 calc R U . . .
C23 C 0.49397(10) 0.27566(5) 0.17511(12) 0.0206(3) Uani 1 1 d . . . . .
H23 H 0.519596 0.291431 0.115628 0.025 Uiso 1 1 calc R U . . .
C24 C 0.66930(10) 0.33459(4) 0.33971(11) 0.0171(3) Uani 1 1 d . . . . .
C25 C 0.66368(10) 0.32059(5) 0.45217(12) 0.0206(3) Uani 1 1 d . . . . .
H25 H 0.619573 0.335383 0.496038 0.025 Uiso 1 1 calc R U . . .
C26 C 0.72121(12) 0.28558(5) 0.50057(13) 0.0263(3) Uani 1 1 d . . . . .
H26 H 0.716089 0.276649 0.576881 0.032 Uiso 1 1 calc R U . . .
C27 C 0.78635(12) 0.26346(5) 0.43808(14) 0.0303(3) Uani 1 1 d . . . . .
H01N H 0.826413 0.239701 0.471450 0.036 Uiso 1 1 calc R U . . .
C28 C 0.79202(12) 0.27655(5) 0.32652(14) 0.0294(3) Uani 1 1 d . . . . .
H01J H 0.836395 0.261718 0.283073 0.035 Uiso 1 1 calc R U . . .
C29 C 0.73310(11) 0.31132(5) 0.27761(12) 0.0222(3) Uani 1 1 d . . . . .
H29 H 0.736516 0.319324 0.200255 0.027 Uiso 1 1 calc R U . . .
C30 C 0.57286(10) 0.45508(4) 0.27744(11) 0.0162(3) Uani 1 1 d . . . . .
C31 C 0.47699(10) 0.47330(4) 0.26791(11) 0.0189(3) Uani 1 1 d . . . . .
H31 H 0.430631 0.461415 0.313814 0.023 Uiso 1 1 calc R U . . .
C32 C 0.44606(11) 0.50816(5) 0.19410(12) 0.0210(3) Uani 1 1 d . . . . .
H32 H 0.380271 0.519912 0.191202 0.025 Uiso 1 1 calc R U . . .
C33 C 0.51152(11) 0.52557(5) 0.12516(12) 0.0217(3) Uani 1 1 d . . . . .
H33 H 0.490958 0.548800 0.072821 0.026 Uiso 1 1 calc R U . . .
C34 C 0.60798(11) 0.50843(5) 0.13387(11) 0.0202(3) Uani 1 1 d . . . . .
H34 H 0.653080 0.520601 0.086807 0.024 Uiso 1 1 calc R U . . .
C35 C 0.64173(10) 0.47404(4) 0.20887(11) 0.0171(3) Uani 1 1 d . . . . .
C36 C 0.75094(10) 0.46162(5) 0.21197(11) 0.0182(3) Uani 1 1 d . . . . .
C37 C 0.82070(10) 0.50065(5) 0.21961(12) 0.0200(3) Uani 1 1 d . . . . .
C38 C 0.81438(10) 0.53548(5) 0.29611(12) 0.0213(3) Uani 1 1 d . . . . .
H38 H 0.767727 0.533841 0.349662 0.026 Uiso 1 1 calc R U . . .
C39 C 0.87558(11) 0.57258(5) 0.29496(13) 0.0255(3) Uani 1 1 d . . . . .
H39 H 0.871510 0.595651 0.348950 0.031 Uiso 1 1 calc R U . . .
C40 C 0.94240(11) 0.57615(5) 0.21573(14) 0.0274(3) Uani 1 1 d . . . . .
H01E H 0.983394 0.601710 0.214541 0.033 Uiso 1 1 calc R U . . .
C41 C 0.94889(12) 0.54214(6) 0.13832(13) 0.0300(3) Uani 1 1 d . . . . .
H01M H 0.994317 0.544380 0.083519 0.036 Uiso 1 1 calc R U . . .
C42 C 0.88908(12) 0.50470(5) 0.14059(13) 0.0270(3) Uani 1 1 d . . . . .
H42 H 0.894693 0.481428 0.087570 0.032 Uiso 1 1 calc R U . . .
C43 C 0.78063(10) 0.41979(5) 0.18914(11) 0.0182(3) Uani 1 1 d . . . . .
C44 C 0.88549(10) 0.40300(5) 0.20852(12) 0.0218(3) Uani 1 1 d . . . . .
C45 C 0.95582(11) 0.42013(5) 0.29679(13) 0.0259(3) Uani 1 1 d . . . . .
H45 H 0.939406 0.445693 0.337401 0.031 Uiso 1 1 calc R U . . .
C46 C 1.04877(12) 0.40029(7) 0.32551(14) 0.0351(4) Uani 1 1 d . . . . .
H01R H 1.095375 0.412383 0.385306 0.042 Uiso 1 1 calc R U . . .
C47 C 1.07406(12) 0.36293(7) 0.26752(16) 0.0404(4) Uani 1 1 d . . . . .
H01S H 1.137478 0.349203 0.288087 0.048 Uiso 1 1 calc R U . . .
C48 C 1.00641(12) 0.34566(7) 0.17928(16) 0.0369(4) Uani 1 1 d . . . . .
H01Q H 1.023679 0.320219 0.138747 0.044 Uiso 1 1 calc R U . . .
C49 C 0.91356(11) 0.36555(5) 0.15028(14) 0.0275(3) Uani 1 1 d . . . . .
H01D H 0.867906 0.353501 0.089503 0.033 Uiso 1 1 calc R U . . .
C50 C 0.70039(10) 0.38563(5) -0.01377(11) 0.0184(3) Uani 1 1 d . . . . .
C51 C 0.66430(11) 0.34710(5) -0.07124(13) 0.0255(3) Uani 1 1 d . . . . .
H51 H 0.627994 0.326135 -0.032993 0.031 Uiso 1 1 calc R U . . .
C52 C 0.68064(13) 0.33900(6) -0.18312(14) 0.0325(4) Uani 1 1 d . . . . .
H01P H 0.657593 0.312198 -0.219878 0.039 Uiso 1 1 calc R U . . .
C53 C 0.73067(13) 0.37003(6) -0.24151(13) 0.0314(4) Uani 1 1 d . . . . .
H01L H 0.740744 0.364703 -0.318593 0.038 Uiso 1 1 calc R U . . .
C54 C 0.76582(12) 0.40874(6) -0.18711(13) 0.0284(3) Uani 1 1 d . . . . .
H01F H 0.799500 0.430160 -0.226985 0.034 Uiso 1 1 calc R U . . .
C55 C 0.75168(11) 0.41611(5) -0.07433(12) 0.0226(3) Uani 1 1 d . . . . .
H55 H 0.777355 0.442447 -0.037139 0.027 Uiso 1 1 calc R U . . .
C56 C 0.69629(10) 0.43237(4) 0.44167(11) 0.0172(3) Uani 1 1 d . . . . .
C57 C 0.78690(10) 0.40991(5) 0.46890(11) 0.0194(3) Uani 1 1 d . . . . .
H57 H 0.794798 0.381396 0.437293 0.023 Uiso 1 1 calc R U . . .
C58 C 0.86627(11) 0.42867(5) 0.54192(12) 0.0227(3) Uani 1 1 d . . . . .
H58 H 0.927109 0.412585 0.559358 0.027 Uiso 1 1 calc R U . . .
C59 C 0.85802(11) 0.47021(5) 0.58937(12) 0.0238(3) Uani 1 1 d . . . . .
H59 H 0.912508 0.482776 0.638637 0.029 Uiso 1 1 calc R U . . .
C60 C 0.76832(11) 0.49312(5) 0.56333(12) 0.0233(3) Uani 1 1 d . . . . .
H60 H 0.760831 0.521550 0.595623 0.028 Uiso 1 1 calc R U . . .
C61 C 0.68957(11) 0.47462(5) 0.49030(11) 0.0203(3) Uani 1 1 d . . . . .
H61 H 0.629200 0.491024 0.472593 0.024 Uiso 1 1 calc R U . . .
C1_1 C 1.0159(2) 0.31227(10) 0.5730(3) 0.0819(8) Uani 1 1 d . U . . .
H01W_1 H 0.973430 0.321483 0.506063 0.098 Uiso 1 1 calc R U . . .
C2_1 C 0.9769(2) 0.30744(10) 0.6735(3) 0.0812(8) Uani 1 1 d . U . . .
H01V_1 H 0.908539 0.314538 0.676887 0.097 Uiso 1 1 calc R U . . .
C3_1 C 1.0396(2) 0.29153(11) 0.7747(3) 0.0890(9) Uani 1 1 d . U . . .
H01X_1 H 1.013737 0.286929 0.844879 0.107 Uiso 1 1 calc R U . . .
C4_1 C 1.1380(2) 0.28342(9) 0.7645(3) 0.0748(7) Uani 1 1 d . U . . .
H01T_1 H 1.181996 0.273108 0.829050 0.090 Uiso 1 1 calc R U . . .
C5_1 C 1.1736(2) 0.28993(9) 0.6633(3) 0.0729(7) Uani 1 1 d . U . . .
H01U_1 H 1.242474 0.284411 0.658872 0.087 Uiso 1 1 calc R U . . .
C6_1 C 1.1129(2) 0.30424(10) 0.5671(3) 0.0798(8) Uani 1 1 d . U . . .
H01Y_1 H 1.139474 0.308404 0.497223 0.096 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 C13 1.5949(19) . ?
B1 N5 1.5990(18) . ?
B1 C18 1.619(2) . ?
B1 C10 1.6746(19) . ?
B2 N3 1.4425(18) . ?
B2 C43 1.5597(19) . ?
B2 C50 1.5615(19) . ?
N3 N4 1.3508(15) . ?
N3 C10 1.4833(16) . ?
N4 N5 1.2737(16) . ?
N5 Si6 1.8303(12) . ?
Si6 C8 1.8526(15) . ?
Si6 C9 1.8541(15) . ?
Si6 C7 1.8545(15) . ?
C10 C24 1.5146(18) . ?
C10 C11 1.6174(18) . ?
C11 C56 1.5516(18) . ?
C11 C12 1.5562(18) . ?
C11 C30 1.5572(18) . ?
C12 C17 1.3970(19) . ?
C12 C13 1.4069(19) . ?
C14 C15 1.392(2) . ?
C14 C13 1.3960(19) . ?
C15 C16 1.385(2) . ?
C16 C17 1.396(2) . ?
C18 C19 1.3955(19) . ?
C18 C23 1.4036(19) . ?
C19 C20 1.392(2) . ?
C20 C21 1.387(2) . ?
C21 C22 1.385(2) . ?
C22 C23 1.385(2) . ?
C24 C29 1.3918(19) . ?
C24 C25 1.4026(19) . ?
C25 C26 1.386(2) . ?
C26 C27 1.390(2) . ?
C27 C28 1.384(2) . ?
C28 C29 1.392(2) . ?
C30 C31 1.3929(19) . ?
C30 C35 1.4293(18) . ?
C31 C32 1.3925(19) . ?
C32 C33 1.381(2) . ?
C33 C34 1.388(2) . ?
C34 C35 1.3986(19) . ?
C35 C36 1.5124(18) . ?
C36 C43 1.363(2) . ?
C36 C37 1.5020(18) . ?
C37 C38 1.395(2) . ?
C37 C42 1.400(2) . ?
C38 C39 1.392(2) . ?
C39 C40 1.386(2) . ?
C40 C41 1.384(2) . ?
C41 C42 1.390(2) . ?
C43 C44 1.4874(19) . ?
C44 C49 1.401(2) . ?
C44 C45 1.406(2) . ?
C45 C46 1.387(2) . ?
C46 C47 1.385(3) . ?
C47 C48 1.387(3) . ?
C48 C49 1.386(2) . ?
C50 C51 1.400(2) . ?
C50 C55 1.402(2) . ?
C51 C52 1.387(2) . ?
C52 C53 1.389(2) . ?
C53 C54 1.385(2) . ?
C54 C55 1.386(2) . ?
C56 C57 1.3939(19) . ?
C56 C61 1.4065(19) . ?
C57 C58 1.3967(19) . ?
C58 C59 1.384(2) . ?
C59 C60 1.389(2) . ?
C60 C61 1.3881(19) . ?
C1_1 C6_1 1.339(4) . ?
C1_1 C2_1 1.368(5) . ?
C2_1 C3_1 1.446(5) . ?
C3_1 C4_1 1.368(4) . ?
C4_1 C5_1 1.359(4) . ?
C5_1 C6_1 1.373(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 B1 N5 118.07(11) . . ?
C13 B1 C18 118.19(11) . . ?
N5 B1 C18 105.15(10) . . ?
C13 B1 C10 101.14(10) . . ?
N5 B1 C10 96.89(10) . . ?
C18 B1 C10 115.76(11) . . ?
N3 B2 C43 119.90(12) . . ?
N3 B2 C50 120.80(12) . . ?
C43 B2 C50 119.11(12) . . ?
N4 N3 B2 116.29(11) . . ?
N4 N3 C10 114.15(10) . . ?
B2 N3 C10 128.85(11) . . ?
N5 N4 N3 112.35(10) . . ?
N4 N5 B1 112.78(10) . . ?
N4 N5 Si6 117.49(9) . . ?
B1 N5 Si6 129.32(9) . . ?
N5 Si6 C8 105.92(6) . . ?
N5 Si6 C9 108.94(6) . . ?
C8 Si6 C9 112.46(7) . . ?
N5 Si6 C7 106.49(6) . . ?
C8 Si6 C7 112.10(7) . . ?
C9 Si6 C7 110.60(7) . . ?
N3 C10 C24 112.47(10) . . ?
N3 C10 C11 112.05(10) . . ?
C24 C10 C11 116.15(10) . . ?
N3 C10 B1 100.27(10) . . ?
C24 C10 B1 108.78(10) . . ?
C11 C10 B1 105.58(10) . . ?
C56 C11 C12 110.34(10) . . ?
C56 C11 C30 105.18(10) . . ?
C12 C11 C30 110.23(10) . . ?
C56 C11 C10 122.40(11) . . ?
C12 C11 C10 100.73(10) . . ?
C30 C11 C10 107.73(10) . . ?
C17 C12 C13 119.95(12) . . ?
C17 C12 C11 126.39(12) . . ?
C13 C12 C11 113.66(11) . . ?
C15 C14 C13 121.07(13) . . ?
C14 C13 C12 118.88(12) . . ?
C14 C13 B1 129.72(12) . . ?
C12 C13 B1 110.82(11) . . ?
C16 C15 C14 119.49(13) . . ?
C15 C16 C17 120.58(13) . . ?
C16 C17 C12 119.82(13) . . ?
C19 C18 C23 115.93(13) . . ?
C19 C18 B1 122.81(12) . . ?
C23 C18 B1 121.23(12) . . ?
C20 C19 C18 122.13(14) . . ?
C21 C20 C19 120.37(14) . . ?
C22 C21 C20 118.91(14) . . ?
C21 C22 C23 120.13(14) . . ?
C22 C23 C18 122.51(13) . . ?
C29 C24 C25 117.43(12) . . ?
C29 C24 C10 123.65(12) . . ?
C25 C24 C10 118.67(12) . . ?
C26 C25 C24 121.30(13) . . ?
C25 C26 C27 120.37(14) . . ?
C28 C27 C26 119.08(14) . . ?
C27 C28 C29 120.41(14) . . ?
C24 C29 C28 121.37(14) . . ?
C31 C30 C35 117.44(12) . . ?
C31 C30 C11 119.52(12) . . ?
C35 C30 C11 123.02(12) . . ?
C32 C31 C30 122.94(13) . . ?
C33 C32 C31 119.65(13) . . ?
C32 C33 C34 118.66(13) . . ?
C33 C34 C35 122.92(13) . . ?
C34 C35 C30 118.34(12) . . ?
C34 C35 C36 115.49(12) . . ?
C30 C35 C36 126.14(12) . . ?
C43 C36 C37 122.81(12) . . ?
C43 C36 C35 122.36(12) . . ?
C37 C36 C35 113.83(12) . . ?
C38 C37 C42 117.84(13) . . ?
C38 C37 C36 122.53(12) . . ?
C42 C37 C36 119.37(13) . . ?
C39 C38 C37 120.82(13) . . ?
C40 C39 C38 120.55(14) . . ?
C41 C40 C39 119.41(14) . . ?
C40 C41 C42 120.14(14) . . ?
C41 C42 C37 121.21(14) . . ?
C36 C43 C44 125.68(13) . . ?
C36 C43 B2 111.53(12) . . ?
C44 C43 B2 121.72(12) . . ?
C49 C44 C45 117.39(14) . . ?
C49 C44 C43 120.89(13) . . ?
C45 C44 C43 121.13(13) . . ?
C46 C45 C44 121.03(15) . . ?
C47 C46 C45 120.37(16) . . ?
C46 C47 C48 119.72(16) . . ?
C49 C48 C47 119.95(17) . . ?
C48 C49 C44 121.53(15) . . ?
C51 C50 C55 117.51(13) . . ?
C51 C50 B2 122.70(13) . . ?
C55 C50 B2 119.51(12) . . ?
C52 C51 C50 121.11(14) . . ?
C51 C52 C53 120.12(15) . . ?
C54 C53 C52 119.87(14) . . ?
C53 C54 C55 119.76(14) . . ?
C54 C55 C50 121.58(14) . . ?
C57 C56 C61 116.77(12) . . ?
C57 C56 C11 127.51(12) . . ?
C61 C56 C11 115.71(12) . . ?
C56 C57 C58 121.06(13) . . ?
C59 C58 C57 121.30(14) . . ?
C58 C59 C60 118.52(13) . . ?
C61 C60 C59 120.24(14) . . ?
C60 C61 C56 122.10(13) . . ?
C6_1 C1_1 C2_1 121.2(3) . . ?
C1_1 C2_1 C3_1 120.0(3) . . ?
C4_1 C3_1 C2_1 116.8(3) . . ?
C5_1 C4_1 C3_1 120.8(3) . . ?
C4_1 C5_1 C6_1 121.9(3) . . ?
C1_1 C6_1 C5_1 119.3(4) . . ?

_refine_diff_density_max         0.707
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.051

