# Electronic Supplementary Material (ESI) for ChemComm.
# 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_ToBr087_a
_database_code_depnum_ccdc_archive 'CCDC 2301095'
loop_
_audit_author_name
_audit_author_address
'Tobias Brueckner'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H72 B2 N4 Si'
_chemical_formula_sum            'C54 H72 B2 N4 Si'
_chemical_formula_weight         826.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   12.4737(3)
_cell_length_b                   14.9710(4)
_cell_length_c                   26.1547(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.7860(10)
_cell_angle_gamma                90
_cell_volume                     4878.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.70


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.396
_exptl_crystal_size_min          0.272
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6193
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 -1.00 0.1070
-1.00 0.00 -1.00 0.0720
1.00 0.00 1.00 0.2060
0.00 0.00 1.00 0.1980
0.00 0.00 -1.00 0.0410
1.00 0.00 -1.00 0.1840
1.00 1.00 1.00 0.2400
0.00 1.00 1.00 0.2270
0.00 -1.00 -1.00 0.0160
-1.00 1.00 1.00 0.1630
1.00 -1.00 -1.00 0.1140
-1.00 -1.00 0.00 0.0550
1.00 1.00 0.00 0.2070
0.00 1.00 0.00 0.1730
-1.00 1.00 0.00 0.1210
1.00 -1.00 0.00 0.1420
-1.00 -1.00 1.00 0.0690
1.00 1.00 -1.00 0.2050
0.00 1.00 -1.00 0.1370
0.00 -1.00 1.00 0.1040

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            58659
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.292
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9588
_reflns_number_gt                7937
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_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          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+3.1269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9588
_refine_ls_number_parameters     564
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
Si1 Si 0.71412(3) 0.53822(3) 0.31695(2) 0.01616(10) Uani 1 1 d . . . . .
C1 C 0.60669(13) 0.56733(11) 0.26582(6) 0.0210(3) Uani 1 1 d . . . . .
H1A H 0.616531 0.629117 0.254604 0.031 Uiso 1 1 calc R U . . .
H1B H 0.535691 0.560919 0.279879 0.031 Uiso 1 1 calc R U . . .
H1C H 0.612359 0.526976 0.236572 0.031 Uiso 1 1 calc R U . . .
N1 N 0.73946(10) 0.66636(9) 0.46768(5) 0.0185(3) Uani 1 1 d . . . . .
B1 B 0.72818(13) 0.63748(11) 0.36846(6) 0.0158(3) Uani 1 1 d . . . . .
B2 B 0.70351(13) 0.74020(12) 0.35418(6) 0.0166(3) Uani 1 1 d . . . . .
H1 H 0.7002(15) 0.7930(13) 0.3833(7) 0.029(5) Uiso 1 1 d . . . . .
N2 N 0.83099(11) 0.55045(9) 0.44246(5) 0.0203(3) Uani 1 1 d . . . . .
C2 C 0.83452(13) 0.50186(11) 0.28091(6) 0.0234(3) Uani 1 1 d . . . . .
H2A H 0.810160 0.470550 0.249550 0.035 Uiso 1 1 calc R U . . .
H2B H 0.879263 0.461717 0.302482 0.035 Uiso 1 1 calc R U . . .
H2C H 0.876508 0.554459 0.272020 0.035 Uiso 1 1 calc R U . . .
N4 N 0.59096(11) 0.84169(9) 0.29361(5) 0.0217(3) Uani 1 1 d . . . . .
C4 C 0.69162(14) 0.34498(11) 0.32575(7) 0.0273(4) Uani 1 1 d . . . . .
H4 H 0.749285 0.341891 0.303387 0.033 Uiso 1 1 calc R U . . .
N3 N 0.73010(10) 0.78639(9) 0.25739(5) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.65603(12) 0.42882(10) 0.34151(6) 0.0198(3) Uani 1 1 d . . . . .
C7 C 0.52320(15) 0.35037(12) 0.39038(7) 0.0311(4) Uani 1 1 d . . . . .
H7 H 0.465053 0.352778 0.412487 0.037 Uiso 1 1 calc R U . . .
C6 C 0.56159(16) 0.26859(12) 0.37450(7) 0.0348(4) Uani 1 1 d . . . . .
H6 H 0.530662 0.214658 0.385998 0.042 Uiso 1 1 calc R U . . .
C5 C 0.64513(16) 0.26621(12) 0.34184(8) 0.0341(4) Uani 1 1 d . . . . .
H5 H 0.670976 0.210396 0.330312 0.041 Uiso 1 1 calc R U . . .
C8 C 0.57002(14) 0.42898(11) 0.37385(6) 0.0253(4) Uani 1 1 d . . . . .
H8 H 0.542636 0.484568 0.384911 0.030 Uiso 1 1 calc R U . . .
C9 C 0.76412(12) 0.61909(10) 0.42479(6) 0.0169(3) Uani 1 1 d . . . . .
C10 C 0.86376(16) 0.56177(13) 0.49686(6) 0.0336(4) Uani 1 1 d . . . . .
H10A H 0.935810 0.589309 0.501064 0.040 Uiso 1 1 calc R U . . .
H10B H 0.864011 0.503959 0.515250 0.040 Uiso 1 1 calc R U . . .
C11 C 0.77835(14) 0.62312(11) 0.51534(6) 0.0250(4) Uani 1 1 d . . . . .
H11A H 0.720453 0.589259 0.531208 0.030 Uiso 1 1 calc R U . . .
H11B H 0.808718 0.667264 0.540227 0.030 Uiso 1 1 calc R U . . .
C13 C 0.70694(13) 0.82167(11) 0.48690(6) 0.0216(3) Uani 1 1 d . . . . .
C12 C 0.66437(12) 0.73753(10) 0.47401(6) 0.0183(3) Uani 1 1 d . . . . .
C15 C 0.52646(15) 0.87256(12) 0.49926(7) 0.0300(4) Uani 1 1 d . . . . .
H15 H 0.478952 0.918935 0.508294 0.036 Uiso 1 1 calc R U . . .
C14 C 0.63578(15) 0.88881(11) 0.49943(6) 0.0263(4) Uani 1 1 d . . . . .
H14 H 0.662478 0.946515 0.508224 0.032 Uiso 1 1 calc R U . . .
C16 C 0.48605(14) 0.78936(12) 0.48603(6) 0.0269(4) Uani 1 1 d . . . . .
H16 H 0.410792 0.779405 0.485556 0.032 Uiso 1 1 calc R U . . .
C18 C 0.51308(14) 0.62876(12) 0.45726(7) 0.0288(4) Uani 1 1 d . . . . .
H18A H 0.555407 0.583187 0.476832 0.035 Uiso 1 1 calc R U . . .
H18B H 0.526967 0.620314 0.420625 0.035 Uiso 1 1 calc R U . . .
C17 C 0.55416(13) 0.71984(11) 0.47338(6) 0.0208(3) Uani 1 1 d . . . . .
C019 C 0.60268(15) 1.01554(12) 0.34041(7) 0.0309(4) Uani 1 1 d . . . . .
H01A H 0.572107 1.075604 0.333484 0.037 Uiso 1 1 calc R U . . .
H01B H 0.640341 0.996609 0.309759 0.037 Uiso 1 1 calc R U . . .
C19 C 0.39520(15) 0.61106(14) 0.46434(9) 0.0408(5) Uani 1 1 d . . . . .
H19A H 0.351841 0.655234 0.444952 0.061 Uiso 1 1 calc R U . . .
H19B H 0.380684 0.615529 0.500744 0.061 Uiso 1 1 calc R U . . .
H19C H 0.376789 0.550970 0.451922 0.061 Uiso 1 1 calc R U . . .
C01H C 0.68323(17) 1.02126(13) 0.38571(8) 0.0391(5) Uani 1 1 d . . . . .
H01C H 0.713253 0.961868 0.393024 0.059 Uiso 1 1 calc R U . . .
H01D H 0.647290 1.043223 0.415744 0.059 Uiso 1 1 calc R U . . .
H01E H 0.741137 1.062369 0.377604 0.059 Uiso 1 1 calc R U . . .
C20 C 0.82650(14) 0.83714(12) 0.48478(7) 0.0298(4) Uani 1 1 d . . . . .
H20A H 0.847933 0.822746 0.449767 0.036 Uiso 1 1 calc R U . . .
H20B H 0.863743 0.794404 0.508435 0.036 Uiso 1 1 calc R U . . .
C21 C 0.86664(18) 0.93049(14) 0.49810(9) 0.0466(5) Uani 1 1 d . . . . .
H21A H 0.944631 0.932879 0.495232 0.070 Uiso 1 1 calc R U . . .
H21B H 0.848952 0.945070 0.533236 0.070 Uiso 1 1 calc R U . . .
H21C H 0.832236 0.973724 0.474441 0.070 Uiso 1 1 calc R U . . .
C22 C 0.90949(12) 0.50659(11) 0.41273(6) 0.0196(3) Uani 1 1 d . . . . .
C23 C 0.98919(13) 0.55654(12) 0.38988(7) 0.0287(4) Uani 1 1 d . . . . .
C24 C 1.06666(14) 0.51002(15) 0.36382(8) 0.0378(5) Uani 1 1 d . . . . .
H24 H 1.120435 0.542402 0.347194 0.045 Uiso 1 1 calc R U . . .
C25 C 1.06673(15) 0.41846(15) 0.36174(7) 0.0373(5) Uani 1 1 d . . . . .
H25 H 1.119202 0.388276 0.343055 0.045 Uiso 1 1 calc R U . . .
C26 C 0.99065(14) 0.36977(13) 0.38675(7) 0.0294(4) Uani 1 1 d . . . . .
H26 H 0.992685 0.306357 0.385844 0.035 Uiso 1 1 calc R U . . .
C27 C 0.91145(13) 0.41258(11) 0.41313(6) 0.0218(3) Uani 1 1 d . . . . .
C28 C 0.83061(15) 0.35998(12) 0.44231(7) 0.0295(4) Uani 1 1 d . . . . .
H28A H 0.758021 0.372820 0.427097 0.035 Uiso 1 1 calc R U . . .
H28B H 0.832912 0.381832 0.478074 0.035 Uiso 1 1 calc R U . . .
C29 C 0.84655(19) 0.25900(14) 0.44323(10) 0.0503(6) Uani 1 1 d . . . . .
H29A H 0.842145 0.235926 0.408130 0.076 Uiso 1 1 calc R U . . .
H29B H 0.790565 0.231221 0.462907 0.076 Uiso 1 1 calc R U . . .
H29C H 0.917196 0.244957 0.459257 0.076 Uiso 1 1 calc R U . . .
C30 C 0.99414(16) 0.65713(14) 0.39345(11) 0.0544(7) Uani 1 1 d . . . . .
H30A H 0.970746 0.681717 0.359588 0.065 Uiso 1 1 calc R U . . .
H30B H 0.940959 0.676522 0.418063 0.065 Uiso 1 1 calc R U . . .
C31 C 1.0962(2) 0.69775(18) 0.40865(13) 0.0676(8) Uani 1 1 d . . . . .
H31A H 1.145550 0.691757 0.380822 0.101 Uiso 1 1 calc R U . . .
H31B H 1.126680 0.667782 0.439331 0.101 Uiso 1 1 calc R U . . .
H31C H 1.085352 0.761186 0.416062 0.101 Uiso 1 1 calc R U . . .
C32 C 0.67606(12) 0.78741(10) 0.30138(6) 0.0176(3) Uani 1 1 d . . . . .
C33 C 0.68493(15) 0.85159(12) 0.21990(7) 0.0297(4) Uani 1 1 d . . . . .
H33A H 0.678283 0.825511 0.185102 0.036 Uiso 1 1 calc R U . . .
H33B H 0.729678 0.906142 0.219095 0.036 Uiso 1 1 calc R U . . .
C34 C 0.57623(14) 0.87145(12) 0.24003(6) 0.0270(4) Uani 1 1 d . . . . .
H34A H 0.559242 0.935973 0.237864 0.032 Uiso 1 1 calc R U . . .
H34B H 0.518875 0.837136 0.221362 0.032 Uiso 1 1 calc R U . . .
C35 C 0.50965(13) 0.86481(11) 0.32857(6) 0.0215(3) Uani 1 1 d . . . . .
C36 C 0.51238(14) 0.95092(11) 0.34916(6) 0.0249(4) Uani 1 1 d . . . . .
C37 C 0.42755(15) 0.97711(12) 0.37862(7) 0.0312(4) Uani 1 1 d . . . . .
H37 H 0.427982 1.034952 0.393571 0.037 Uiso 1 1 calc R U . . .
C38 C 0.34325(15) 0.92013(14) 0.38627(7) 0.0357(4) Uani 1 1 d . . . . .
H38 H 0.285731 0.939180 0.406144 0.043 Uiso 1 1 calc R U . . .
C39 C 0.34165(14) 0.83517(13) 0.36520(7) 0.0339(4) Uani 1 1 d . . . . .
H39 H 0.283161 0.796420 0.370996 0.041 Uiso 1 1 calc R U . . .
C40 C 0.42456(14) 0.80589(12) 0.33569(7) 0.0272(4) Uani 1 1 d . . . . .
C41 C 0.42610(15) 0.71454(12) 0.31119(8) 0.0349(4) Uani 1 1 d . . . . .
H41A H 0.440963 0.722470 0.274627 0.042 Uiso 1 1 calc R U . . .
H41B H 0.487043 0.680729 0.327279 0.042 Uiso 1 1 calc R U . . .
C42 C 0.32695(18) 0.65805(16) 0.31401(10) 0.0535(6) Uani 1 1 d . . . . .
H42A H 0.265460 0.689977 0.298026 0.080 Uiso 1 1 calc R U . . .
H42B H 0.313436 0.645713 0.349928 0.080 Uiso 1 1 calc R U . . .
H42C H 0.337303 0.601611 0.295916 0.080 Uiso 1 1 calc R U . . .
C43 C 0.84028(13) 0.76129(10) 0.25127(6) 0.0202(3) Uani 1 1 d . . . . .
C44 C 0.86254(14) 0.70160(11) 0.21209(6) 0.0237(4) Uani 1 1 d . . . . .
C45 C 0.97009(15) 0.68252(12) 0.20375(7) 0.0304(4) Uani 1 1 d . . . . .
H45 H 0.986919 0.641036 0.177844 0.036 Uiso 1 1 calc R U . . .
C46 C 1.05189(15) 0.72279(13) 0.23241(7) 0.0330(4) Uani 1 1 d . . . . .
H46 H 1.124415 0.708313 0.226537 0.040 Uiso 1 1 calc R U . . .
C47 C 1.02873(14) 0.78442(13) 0.26981(7) 0.0306(4) Uani 1 1 d . . . . .
H47 H 1.085868 0.812651 0.288949 0.037 Uiso 1 1 calc R U . . .
C48 C 0.92324(13) 0.80566(11) 0.27982(6) 0.0241(4) Uani 1 1 d . . . . .
C49 C 0.89868(15) 0.87563(13) 0.31915(7) 0.0317(4) Uani 1 1 d . . . . .
H49A H 0.867023 0.845237 0.348464 0.038 Uiso 1 1 calc R U . . .
H49B H 0.843197 0.916143 0.303852 0.038 Uiso 1 1 calc R U . . .
C50 C 0.99180(19) 0.93208(17) 0.33965(10) 0.0545(6) Uani 1 1 d . . . . .
H50A H 1.023169 0.964118 0.311319 0.082 Uiso 1 1 calc R U . . .
H50B H 1.046332 0.893464 0.356427 0.082 Uiso 1 1 calc R U . . .
H50C H 0.966201 0.975198 0.364471 0.082 Uiso 1 1 calc R U . . .
C51 C 0.77706(15) 0.65787(12) 0.17779(6) 0.0295(4) Uani 1 1 d . . . . .
H51A H 0.705674 0.672351 0.190543 0.035 Uiso 1 1 calc R U . . .
H51B H 0.786255 0.592238 0.179571 0.035 Uiso 1 1 calc R U . . .
C52 C 0.78058(19) 0.68760(15) 0.12209(7) 0.0450(5) Uani 1 1 d . . . . .
H52A H 0.850596 0.672454 0.109003 0.068 Uiso 1 1 calc R U . . .
H52B H 0.769572 0.752332 0.119918 0.068 Uiso 1 1 calc R U . . .
H52C H 0.723827 0.657119 0.101573 0.068 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
Si1 C2 1.8915(16) . ?
Si1 C1 1.8972(16) . ?
Si1 C3 1.9146(16) . ?
Si1 B1 2.0077(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C9 1.3739(19) . ?
N1 C12 1.4335(19) . ?
N1 C11 1.4660(19) . ?
B1 C9 1.544(2) . ?
B1 B2 1.609(2) . ?
B2 C32 1.574(2) . ?
B2 H1 1.100(19) . ?
N2 C9 1.3885(19) . ?
N2 C22 1.438(2) . ?
N2 C10 1.471(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N4 C32 1.345(2) . ?
N4 C35 1.440(2) . ?
N4 C34 1.473(2) . ?
C4 C5 1.388(2) . ?
C4 C3 1.400(2) . ?
C4 H4 0.9500 . ?
N3 C32 1.362(2) . ?
N3 C43 1.441(2) . ?
N3 C33 1.476(2) . ?
C3 C8 1.398(2) . ?
C7 C6 1.386(3) . ?
C7 C8 1.392(2) . ?
C7 H7 0.9500 . ?
C6 C5 1.380(3) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C8 H8 0.9500 . ?
C10 C11 1.504(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.391(2) . ?
C13 C12 1.402(2) . ?
C13 C20 1.513(2) . ?
C12 C17 1.399(2) . ?
C15 C16 1.381(3) . ?
C15 C14 1.385(3) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.394(2) . ?
C16 H16 0.9500 . ?
C18 C17 1.509(2) . ?
C18 C19 1.514(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C019 C36 1.511(2) . ?
C019 C01H 1.518(3) . ?
C019 H01A 0.9900 . ?
C019 H01B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C01H H01C 0.9800 . ?
C01H H01D 0.9800 . ?
C01H H01E 0.9800 . ?
C20 C21 1.519(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.401(2) . ?
C22 C27 1.408(2) . ?
C23 C24 1.396(3) . ?
C23 C30 1.510(3) . ?
C24 C25 1.372(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.515(2) . ?
C28 C29 1.525(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.449(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C34 1.508(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.397(2) . ?
C35 C40 1.399(2) . ?
C36 C37 1.395(2) . ?
C37 C38 1.376(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.511(3) . ?
C41 C42 1.503(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.398(2) . ?
C43 C48 1.412(2) . ?
C44 C45 1.399(2) . ?
C44 C51 1.509(2) . ?
C45 C46 1.375(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.510(2) . ?
C49 C50 1.513(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.526(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
C2 Si1 C1 105.40(7) . . ?
C2 Si1 C3 104.10(7) . . ?
C1 Si1 C3 99.62(7) . . ?
C2 Si1 B1 120.12(7) . . ?
C1 Si1 B1 109.79(7) . . ?
C3 Si1 B1 115.48(7) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 N1 C12 130.59(12) . . ?
C9 N1 C11 112.88(12) . . ?
C12 N1 C11 114.90(12) . . ?
C9 B1 B2 115.81(13) . . ?
C9 B1 Si1 121.34(11) . . ?
B2 B1 Si1 122.84(11) . . ?
C32 B2 B1 131.59(14) . . ?
C32 B2 H1 105.7(10) . . ?
B1 B2 H1 122.6(10) . . ?
C9 N2 C22 124.87(13) . . ?
C9 N2 C10 111.77(12) . . ?
C22 N2 C10 114.27(12) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C32 N4 C35 128.63(13) . . ?
C32 N4 C34 112.81(13) . . ?
C35 N4 C34 118.17(12) . . ?
C5 C4 C3 121.94(17) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C32 N3 C43 127.65(13) . . ?
C32 N3 C33 111.43(13) . . ?
C43 N3 C33 115.71(13) . . ?
C8 C3 C4 116.31(15) . . ?
C8 C3 Si1 121.04(12) . . ?
C4 C3 Si1 122.52(12) . . ?
C6 C7 C8 119.84(17) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C5 C6 C7 119.40(17) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C5 C4 120.32(17) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C8 C3 122.16(16) . . ?
C7 C8 H8 118.9 . . ?
C3 C8 H8 118.9 . . ?
N1 C9 N2 105.32(12) . . ?
N1 C9 B1 128.41(13) . . ?
N2 C9 B1 126.27(13) . . ?
N2 C10 C11 102.31(13) . . ?
N2 C10 H10A 111.3 . . ?
C11 C10 H10A 111.3 . . ?
N2 C10 H10B 111.3 . . ?
C11 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
N1 C11 C10 101.94(13) . . ?
N1 C11 H11A 111.4 . . ?
C10 C11 H11A 111.4 . . ?
N1 C11 H11B 111.4 . . ?
C10 C11 H11B 111.4 . . ?
H11A C11 H11B 109.2 . . ?
C14 C13 C12 117.88(15) . . ?
C14 C13 C20 122.65(15) . . ?
C12 C13 C20 119.43(14) . . ?
C17 C12 C13 122.24(14) . . ?
C17 C12 N1 120.33(14) . . ?
C13 C12 N1 116.98(14) . . ?
C16 C15 C14 120.43(16) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C14 C13 120.79(16) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C15 C16 C17 120.91(16) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C17 C18 C19 116.25(15) . . ?
C17 C18 H18A 108.2 . . ?
C19 C18 H18A 108.2 . . ?
C17 C18 H18B 108.2 . . ?
C19 C18 H18B 108.2 . . ?
H18A C18 H18B 107.4 . . ?
C16 C17 C12 117.76(15) . . ?
C16 C17 C18 122.58(15) . . ?
C12 C17 C18 119.62(14) . . ?
C36 C019 C01H 112.82(15) . . ?
C36 C019 H01A 109.0 . . ?
C01H C019 H01A 109.0 . . ?
C36 C019 H01B 109.0 . . ?
C01H C019 H01B 109.0 . . ?
H01A C019 H01B 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C019 C01H H01C 109.5 . . ?
C019 C01H H01D 109.5 . . ?
H01C C01H H01D 109.5 . . ?
C019 C01H H01E 109.5 . . ?
H01C C01H H01E 109.5 . . ?
H01D C01H H01E 109.5 . . ?
C13 C20 C21 116.54(16) . . ?
C13 C20 H20A 108.2 . . ?
C21 C20 H20A 108.2 . . ?
C13 C20 H20B 108.2 . . ?
C21 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 121.63(15) . . ?
C23 C22 N2 120.18(15) . . ?
C27 C22 N2 117.68(14) . . ?
C24 C23 C22 117.68(17) . . ?
C24 C23 C30 120.06(18) . . ?
C22 C23 C30 122.26(18) . . ?
C25 C24 C23 121.33(18) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 120.34(17) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 120.78(17) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 118.04(16) . . ?
C26 C27 C28 121.16(16) . . ?
C22 C27 C28 120.78(14) . . ?
C27 C28 C29 115.71(16) . . ?
C27 C28 H28A 108.4 . . ?
C29 C28 H28A 108.4 . . ?
C27 C28 H28B 108.4 . . ?
C29 C28 H28B 108.4 . . ?
H28A C28 H28B 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C23 117.93(19) . . ?
C31 C30 H30A 107.8 . . ?
C23 C30 H30A 107.8 . . ?
C31 C30 H30B 107.8 . . ?
C23 C30 H30B 107.8 . . ?
H30A C30 H30B 107.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 N3 107.37(13) . . ?
N4 C32 B2 122.73(14) . . ?
N3 C32 B2 129.85(14) . . ?
N3 C33 C34 102.65(13) . . ?
N3 C33 H33A 111.2 . . ?
C34 C33 H33A 111.2 . . ?
N3 C33 H33B 111.2 . . ?
C34 C33 H33B 111.2 . . ?
H33A C33 H33B 109.2 . . ?
N4 C34 C33 101.53(13) . . ?
N4 C34 H34A 111.5 . . ?
C33 C34 H34A 111.5 . . ?
N4 C34 H34B 111.5 . . ?
C33 C34 H34B 111.5 . . ?
H34A C34 H34B 109.3 . . ?
C36 C35 C40 122.33(15) . . ?
C36 C35 N4 117.50(15) . . ?
C40 C35 N4 119.67(15) . . ?
C37 C36 C35 117.86(16) . . ?
C37 C36 C019 119.65(16) . . ?
C35 C36 C019 122.48(15) . . ?
C38 C37 C36 120.76(17) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 120.49(17) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 120.87(18) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C35 117.67(16) . . ?
C39 C40 C41 123.07(17) . . ?
C35 C40 C41 119.26(15) . . ?
C42 C41 C40 117.46(17) . . ?
C42 C41 H41A 107.9 . . ?
C40 C41 H41A 107.9 . . ?
C42 C41 H41B 107.9 . . ?
C40 C41 H41B 107.9 . . ?
H41A C41 H41B 107.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 121.46(15) . . ?
C44 C43 N3 118.21(14) . . ?
C48 C43 N3 119.79(14) . . ?
C43 C44 C45 118.10(16) . . ?
C43 C44 C51 123.61(15) . . ?
C45 C44 C51 118.28(15) . . ?
C46 C45 C44 121.13(17) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 120.14(17) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C48 121.12(17) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C43 117.94(16) . . ?
C47 C48 C49 120.79(16) . . ?
C43 C48 C49 121.25(15) . . ?
C48 C49 C50 116.81(17) . . ?
C48 C49 H49A 108.1 . . ?
C50 C49 H49A 108.1 . . ?
C48 C49 H49B 108.1 . . ?
C50 C49 H49B 108.1 . . ?
H49A C49 H49B 107.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C44 C51 C52 112.87(15) . . ?
C44 C51 H51A 109.0 . . ?
C52 C51 H51A 109.0 . . ?
C44 C51 H51B 109.0 . . ?
C52 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
C9 B1 B2 C32 173.54(15) . . . . ?
Si1 B1 B2 C32 -6.3(2) . . . . ?
C5 C4 C3 C8 -0.8(2) . . . . ?
C5 C4 C3 Si1 -176.68(14) . . . . ?
C8 C7 C6 C5 -0.9(3) . . . . ?
C7 C6 C5 C4 1.1(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C6 C7 C8 C3 -0.3(3) . . . . ?
C4 C3 C8 C7 1.1(2) . . . . ?
Si1 C3 C8 C7 177.04(13) . . . . ?
C12 N1 C9 N2 -171.89(15) . . . . ?
C11 N1 C9 N2 -7.43(17) . . . . ?
C12 N1 C9 B1 9.1(3) . . . . ?
C11 N1 C9 B1 173.54(15) . . . . ?
C22 N2 C9 N1 -153.96(14) . . . . ?
C10 N2 C9 N1 -9.08(18) . . . . ?
C22 N2 C9 B1 25.1(2) . . . . ?
C10 N2 C9 B1 169.98(15) . . . . ?
B2 B1 C9 N1 28.3(2) . . . . ?
Si1 B1 C9 N1 -151.89(13) . . . . ?
B2 B1 C9 N2 -150.57(15) . . . . ?
Si1 B1 C9 N2 29.3(2) . . . . ?
C9 N2 C10 C11 20.9(2) . . . . ?
C22 N2 C10 C11 169.71(14) . . . . ?
C9 N1 C11 C10 19.91(18) . . . . ?
C12 N1 C11 C10 -173.05(14) . . . . ?
N2 C10 C11 N1 -22.89(18) . . . . ?
C14 C13 C12 C17 0.1(2) . . . . ?
C20 C13 C12 C17 -177.61(14) . . . . ?
C14 C13 C12 N1 -172.17(13) . . . . ?
C20 C13 C12 N1 10.1(2) . . . . ?
C9 N1 C12 C17 74.3(2) . . . . ?
C11 N1 C12 C17 -89.87(17) . . . . ?
C9 N1 C12 C13 -113.22(18) . . . . ?
C11 N1 C12 C13 82.57(17) . . . . ?
C16 C15 C14 C13 -0.7(3) . . . . ?
C12 C13 C14 C15 0.2(2) . . . . ?
C20 C13 C14 C15 177.82(16) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C15 C16 C17 C12 -0.7(2) . . . . ?
C15 C16 C17 C18 -178.20(16) . . . . ?
C13 C12 C17 C16 0.1(2) . . . . ?
N1 C12 C17 C16 172.16(14) . . . . ?
C13 C12 C17 C18 177.73(15) . . . . ?
N1 C12 C17 C18 -10.2(2) . . . . ?
C19 C18 C17 C16 -10.4(2) . . . . ?
C19 C18 C17 C12 172.12(16) . . . . ?
C14 C13 C20 C21 1.1(2) . . . . ?
C12 C13 C20 C21 178.69(16) . . . . ?
C9 N2 C22 C23 55.9(2) . . . . ?
C10 N2 C22 C23 -88.17(19) . . . . ?
C9 N2 C22 C27 -132.07(16) . . . . ?
C10 N2 C22 C27 83.82(18) . . . . ?
C27 C22 C23 C24 4.9(2) . . . . ?
N2 C22 C23 C24 176.59(15) . . . . ?
C27 C22 C23 C30 -174.07(17) . . . . ?
N2 C22 C23 C30 -2.4(2) . . . . ?
C22 C23 C24 C25 -1.7(3) . . . . ?
C30 C23 C24 C25 177.31(19) . . . . ?
C23 C24 C25 C26 -1.6(3) . . . . ?
C24 C25 C26 C27 1.8(3) . . . . ?
C25 C26 C27 C22 1.4(2) . . . . ?
C25 C26 C27 C28 -177.58(16) . . . . ?
C23 C22 C27 C26 -4.8(2) . . . . ?
N2 C22 C27 C26 -176.63(14) . . . . ?
C23 C22 C27 C28 174.18(15) . . . . ?
N2 C22 C27 C28 2.3(2) . . . . ?
C26 C27 C28 C29 3.5(2) . . . . ?
C22 C27 C28 C29 -175.39(17) . . . . ?
C24 C23 C30 C31 -48.1(3) . . . . ?
C22 C23 C30 C31 130.9(3) . . . . ?
C35 N4 C32 N3 -179.86(15) . . . . ?
C34 N4 C32 N3 7.55(18) . . . . ?
C35 N4 C32 B2 -2.2(2) . . . . ?
C34 N4 C32 B2 -174.81(14) . . . . ?
C43 N3 C32 N4 159.66(14) . . . . ?
C33 N3 C32 N4 6.60(18) . . . . ?
C43 N3 C32 B2 -17.8(3) . . . . ?
C33 N3 C32 B2 -170.82(15) . . . . ?
B1 B2 C32 N4 128.86(18) . . . . ?
B1 B2 C32 N3 -54.1(3) . . . . ?
C32 N3 C33 C34 -17.13(18) . . . . ?
C43 N3 C33 C34 -173.68(14) . . . . ?
C32 N4 C34 C33 -17.67(18) . . . . ?
C35 N4 C34 C33 168.90(14) . . . . ?
N3 C33 C34 N4 19.42(17) . . . . ?
C32 N4 C35 C36 107.38(19) . . . . ?
C34 N4 C35 C36 -80.38(19) . . . . ?
C32 N4 C35 C40 -80.5(2) . . . . ?
C34 N4 C35 C40 91.73(19) . . . . ?
C40 C35 C36 C37 1.3(2) . . . . ?
N4 C35 C36 C37 173.22(14) . . . . ?
C40 C35 C36 C019 -178.36(16) . . . . ?
N4 C35 C36 C019 -6.5(2) . . . . ?
C01H C019 C36 C37 79.4(2) . . . . ?
C01H C019 C36 C35 -100.9(2) . . . . ?
C35 C36 C37 C38 -1.1(3) . . . . ?
C019 C36 C37 C38 178.64(16) . . . . ?
C36 C37 C38 C39 0.6(3) . . . . ?
C37 C38 C39 C40 -0.4(3) . . . . ?
C38 C39 C40 C35 0.6(3) . . . . ?
C38 C39 C40 C41 -179.08(17) . . . . ?
C36 C35 C40 C39 -1.1(2) . . . . ?
N4 C35 C40 C39 -172.84(15) . . . . ?
C36 C35 C40 C41 178.60(16) . . . . ?
N4 C35 C40 C41 6.9(2) . . . . ?
C39 C40 C41 C42 7.5(3) . . . . ?
C35 C40 C41 C42 -172.22(18) . . . . ?
C32 N3 C43 C44 131.48(16) . . . . ?
C33 N3 C43 C44 -76.42(18) . . . . ?
C32 N3 C43 C48 -56.9(2) . . . . ?
C33 N3 C43 C48 95.21(18) . . . . ?
C48 C43 C44 C45 3.8(2) . . . . ?
N3 C43 C44 C45 175.29(14) . . . . ?
C48 C43 C44 C51 -175.14(15) . . . . ?
N3 C43 C44 C51 -3.7(2) . . . . ?
C43 C44 C45 C46 -1.5(2) . . . . ?
C51 C44 C45 C46 177.52(16) . . . . ?
C44 C45 C46 C47 -1.0(3) . . . . ?
C45 C46 C47 C48 1.2(3) . . . . ?
C46 C47 C48 C43 1.1(3) . . . . ?
C46 C47 C48 C49 -177.50(16) . . . . ?
C44 C43 C48 C47 -3.6(2) . . . . ?
N3 C43 C48 C47 -174.96(14) . . . . ?
C44 C43 C48 C49 174.97(15) . . . . ?
N3 C43 C48 C49 3.6(2) . . . . ?
C47 C48 C49 C50 10.7(3) . . . . ?
C43 C48 C49 C50 -167.88(18) . . . . ?
C43 C44 C51 C52 114.17(19) . . . . ?
C45 C44 C51 C52 -64.8(2) . . . . ?

_refine_diff_density_max         0.621
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_ToBr080_a
_database_code_depnum_ccdc_archive 'CCDC 2301098'
loop_
_audit_author_name
_audit_author_address
'Tobias Brueckner'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.2y (K.Radacki, 2005-21)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H68 B2 N4 Si'
_chemical_formula_sum            'C52 H68 B2 N4 Si'
_chemical_formula_weight         798.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   22.4231(5)
_cell_length_b                   11.6708(2)
_cell_length_c                   19.4398(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.0050(10)
_cell_angle_gamma                90
_cell_volume                     4682.72(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6848
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      26.58


_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            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6794
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS)'
_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
-1.00 -1.00 1.00 0.0720
1.00 1.00 -1.00 0.0800
0.00 0.00 -1.00 0.1250
0.00 0.00 1.00 0.0550
-1.00 0.00 1.00 0.0570
1.00 0.00 -1.00 0.0970
-1.00 -1.00 -1.00 0.1240
0.00 -1.00 -1.00 0.1390
0.00 1.00 1.00 0.0700
-1.00 1.00 1.00 0.0850
-1.00 0.00 0.00 0.1060
1.00 0.00 0.00 0.0520
1.00 -1.00 0.00 0.1260
0.00 -1.00 0.00 0.1160
-1.00 1.00 -1.00 0.1040
-1.00 -1.00 0.00 0.0920
1.00 1.00 0.00 0.0520
0.00 -1.00 1.00 0.0910
0.00 1.00 -1.00 0.0820
-1.00 0.00 -1.00 0.1070
1.00 0.00 1.00 0.0530

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec ImS 2.0'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 CPA
_diffrn_detector_type            'Photon II'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            62569
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.489
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9208
_reflns_number_gt                6440
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BIS 6.2.14 / APEX3 ver. 2019.1 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 8.38A (Bruker AXS)'
_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          
;
One of carbenes has shown disorder in the ring (RESIdues SIME 10 and 11). 
Geometries of all NHC were restrained with SAME keyword. The atomic 
displacement parameters of atoms belonging to residues 10 and 11 were 
restraint with similarity restraint SIMU, 'enhanced rigid bond' restraint 
RIGU and to approximate isotropic behavior with ISOR.

Coordinates of hydrogen atoms that bind to silicon and boron atoms in the 
central SiB₂ ring have been freely refined. Their Uiso parametrs were scaled 
on parent heavy atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+3.0886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9208
_refine_ls_number_parameters     595
_refine_ls_number_restraints     336
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.037
_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
Si1_1 Si 0.70846(3) 0.32593(5) 0.57762(3) 0.01856(14) Uani 1 1 d . . . . .
H1_1 H 0.7298(10) 0.317(2) 0.6573(13) 0.028 Uiso 1 1 d . U . . .
B2_1 B 0.75740(11) 0.2639(2) 0.51853(14) 0.0162(5) Uani 1 1 d . . . . .
H2_1 H 0.7194(10) 0.2376(19) 0.4654(13) 0.024 Uiso 1 1 d . U . . .
B3_1 B 0.77093(11) 0.4070(2) 0.54339(13) 0.0154(5) Uani 1 1 d . . . . .
H3_1 H 0.8092(10) 0.4321(19) 0.5971(13) 0.023 Uiso 1 1 d . U . . .
C1_2 C 0.61753(10) 0.31265(19) 0.53370(14) 0.0259(5) Uani 1 1 d . . . . .
C2_2 C 0.58687(11) 0.2376(2) 0.47456(16) 0.0351(6) Uani 1 1 d . . . . .
H2_2 H 0.612197 0.195583 0.453909 0.042 Uiso 1 1 calc R U . . .
C3_2 C 0.52009(12) 0.2229(2) 0.44520(19) 0.0484(8) Uani 1 1 d . . . . .
H3_2 H 0.500295 0.170540 0.405349 0.058 Uiso 1 1 calc R U . . .
C4_2 C 0.48271(12) 0.2840(3) 0.4736(2) 0.0525(9) Uani 1 1 d . . . . .
H4_2 H 0.436998 0.274459 0.453014 0.063 Uiso 1 1 calc R U . . .
C5_2 C 0.51120(13) 0.3594(3) 0.5322(2) 0.0513(9) Uani 1 1 d . . . . .
H5_2 H 0.485212 0.401340 0.552001 0.062 Uiso 1 1 calc R U . . .
C6_2 C 0.57878(12) 0.3737(2) 0.56233(16) 0.0368(6) Uani 1 1 d . . . . .
H6_2 H 0.598340 0.425518 0.602614 0.044 Uiso 1 1 calc R U . . .
C1_3 C 0.79811(8) 0.16350(16) 0.56278(11) 0.0147(4) Uani 1 1 d D . . . .
N2_3 N 0.78009(7) 0.05046(13) 0.55173(9) 0.0171(4) Uani 1 1 d D . . . .
C3_3 C 0.82951(9) -0.02800(16) 0.60153(11) 0.0203(5) Uani 1 1 d D . . . .
H3A_3 H 0.852824 -0.068276 0.574671 0.024 Uiso 1 1 calc R U . . .
H3AB_3 H 0.810208 -0.085171 0.624381 0.024 Uiso 1 1 calc R U . . .
C4_3 C 0.87396(10) 0.05444(16) 0.65983(12) 0.0217(5) Uani 1 1 d D . . . .
H4A_3 H 0.864686 0.054550 0.705618 0.026 Uiso 1 1 calc R U . . .
H4AB_3 H 0.920119 0.034954 0.673243 0.026 Uiso 1 1 calc R U . . .
N5_3 N 0.85753(7) 0.16512(14) 0.62091(9) 0.0165(4) Uani 1 1 d D . . . .
C1_4 C 0.71776(9) 0.01037(17) 0.50225(12) 0.0172(4) Uani 1 1 d . . . . .
C2_4 C 0.67179(10) -0.01662(17) 0.53238(12) 0.0195(5) Uani 1 1 d . . . . .
C3_4 C 0.61156(10) -0.05777(18) 0.48355(13) 0.0234(5) Uani 1 1 d . . . . .
H3_4 H 0.579598 -0.076695 0.502430 0.028 Uiso 1 1 calc R U . . .
C4_4 C 0.59778(11) -0.07134(19) 0.40835(13) 0.0262(5) Uani 1 1 d . . . . .
H4_4 H 0.556725 -0.100262 0.376178 0.031 Uiso 1 1 calc R U . . .
C5_4 C 0.64330(11) -0.04314(19) 0.37946(13) 0.0251(5) Uani 1 1 d . . . . .
H5_4 H 0.632974 -0.051796 0.327468 0.030 Uiso 1 1 calc R U . . .
C6_4 C 0.70435(10) -0.00203(17) 0.42602(12) 0.0198(5) Uani 1 1 d . . . . .
C1_5 C 0.68728(11) 0.00106(19) 0.61481(13) 0.0243(5) Uani 1 1 d . . . . .
H1A_5 H 0.706752 0.078048 0.629034 0.029 Uiso 1 1 calc R U . . .
H1AB_5 H 0.720520 -0.055780 0.643353 0.029 Uiso 1 1 calc R U . . .
C2_5 C 0.63079(12) -0.0088(2) 0.63896(16) 0.0380(6) Uani 1 1 d . . . . .
H2A_5 H 0.645669 0.008282 0.692436 0.057 Uiso 1 1 calc R U . . .
H2B_5 H 0.613296 -0.086798 0.629498 0.057 Uiso 1 1 calc R U . . .
H2C_5 H 0.596909 0.045837 0.610552 0.057 Uiso 1 1 calc R U . . .
C1_6 C 0.75395(11) 0.02555(19) 0.39388(13) 0.0243(5) Uani 1 1 d . . . . .
H1A_6 H 0.779696 0.092479 0.420708 0.029 Uiso 1 1 calc R U . . .
H1AB_6 H 0.731130 0.047345 0.340756 0.029 Uiso 1 1 calc R U . . .
C2_6 C 0.80004(12) -0.0737(2) 0.39900(14) 0.0308(6) Uani 1 1 d . . . . .
H2A_6 H 0.830246 -0.050832 0.376221 0.046 Uiso 1 1 calc R U . . .
H2B_6 H 0.774999 -0.140358 0.372473 0.046 Uiso 1 1 calc R U . . .
H2C_6 H 0.824417 -0.093453 0.451593 0.046 Uiso 1 1 calc R U . . .
C1_7 C 0.90280(9) 0.25791(17) 0.63919(12) 0.0173(5) Uani 1 1 d . . . . .
C2_7 C 0.93189(9) 0.28656(18) 0.58972(12) 0.0191(5) Uani 1 1 d . . . . .
C3_7 C 0.97620(10) 0.3772(2) 0.60918(13) 0.0245(5) Uani 1 1 d . . . . .
H3_7 H 0.996253 0.399071 0.576229 0.029 Uiso 1 1 calc R U . . .
C4_7 C 0.99124(10) 0.4357(2) 0.67609(14) 0.0271(5) Uani 1 1 d . . . . .
H4_7 H 1.021705 0.496663 0.688807 0.033 Uiso 1 1 calc R U . . .
C5_7 C 0.96214(10) 0.40549(19) 0.72403(13) 0.0243(5) Uani 1 1 d . . . . .
H5_7 H 0.972952 0.445975 0.769716 0.029 Uiso 1 1 calc R U . . .
C6_7 C 0.91702(9) 0.31647(19) 0.70680(12) 0.0197(5) Uani 1 1 d . . . . .
C1_8 C 0.91869(10) 0.2218(2) 0.51832(13) 0.0230(5) Uani 1 1 d . . . . .
H1A_8 H 0.930015 0.270885 0.483669 0.028 Uiso 1 1 calc R U . . .
H1AB_8 H 0.871816 0.204425 0.494373 0.028 Uiso 1 1 calc R U . . .
C2_8 C 0.95693(13) 0.1100(2) 0.53096(16) 0.0368(6) Uani 1 1 d . . . . .
H2A_8 H 0.947537 0.072156 0.482837 0.055 Uiso 1 1 calc R U . . .
H2B_8 H 0.944399 0.059462 0.563324 0.055 Uiso 1 1 calc R U . . .
H2C_8 H 1.003397 0.126564 0.554842 0.055 Uiso 1 1 calc R U . . .
C1_9 C 0.88282(11) 0.2858(2) 0.75745(13) 0.0249(5) Uani 1 1 d . . . . .
H1A_9 H 0.907546 0.224159 0.791711 0.030 Uiso 1 1 calc R U . . .
H1AB_9 H 0.839524 0.254693 0.726456 0.030 Uiso 1 1 calc R U . . .
C2_9 C 0.87430(15) 0.3838(2) 0.80365(17) 0.0459(7) Uani 1 1 d . . . . .
H2A_9 H 0.849272 0.357503 0.832195 0.069 Uiso 1 1 calc R U . . .
H2B_9 H 0.851205 0.446640 0.770543 0.069 Uiso 1 1 calc R U . . .
H2C_9 H 0.916910 0.410655 0.838157 0.069 Uiso 1 1 calc R U . . .
C1_10 C 0.7418(14) 0.5125(9) 0.4951(9) 0.0142(11) Uani 0.52(2) 1 d D U P A 1
N2_10 N 0.7513(7) 0.6201(11) 0.5250(5) 0.0148(12) Uani 0.52(2) 1 d D U P A 1
C3_10 C 0.7230(4) 0.7105(6) 0.4692(5) 0.0179(12) Uani 0.52(2) 1 d D U P A 1
H3A_10 H 0.756253 0.747878 0.455095 0.021 Uiso 0.52(2) 1 calc R U P A 1
H3AB_10 H 0.700827 0.769289 0.487334 0.021 Uiso 0.52(2) 1 calc R U P A 1
C4_10 C 0.6748(4) 0.6421(7) 0.4041(4) 0.0183(13) Uani 0.52(2) 1 d D U P A 1
H4A_10 H 0.629983 0.652152 0.400878 0.022 Uiso 0.52(2) 1 calc R U P A 1
H4AB_10 H 0.676804 0.665132 0.355987 0.022 Uiso 0.52(2) 1 calc R U P A 1
N5_10 N 0.6971(6) 0.5234(6) 0.4235(8) 0.0154(13) Uani 0.52(2) 1 d D U P A 1
C1_11 C 0.7410(15) 0.5140(10) 0.4961(10) 0.0139(12) Uani 0.48(2) 1 d D U P A 2
N2_11 N 0.7037(7) 0.5236(7) 0.4214(8) 0.0156(13) Uani 0.48(2) 1 d D U P A 2
C3_11 C 0.6884(5) 0.6432(8) 0.3970(4) 0.0186(13) Uani 0.48(2) 1 d D U P A 2
H3A_11 H 0.641303 0.653605 0.368272 0.022 Uiso 0.48(2) 1 calc R U P A 2
H3AB_11 H 0.712059 0.668119 0.365973 0.022 Uiso 0.48(2) 1 calc R U P A 2
C4_11 C 0.7114(5) 0.7084(7) 0.4710(5) 0.0190(13) Uani 0.48(2) 1 d D U P A 2
H4A_11 H 0.734939 0.779250 0.468919 0.023 Uiso 0.48(2) 1 calc R U P A 2
H4AB_11 H 0.674793 0.728090 0.485231 0.023 Uiso 0.48(2) 1 calc R U P A 2
N5_11 N 0.7548(8) 0.6235(12) 0.5222(6) 0.0149(13) Uani 0.48(2) 1 d D U P A 2
C1_12 C 0.79570(10) 0.65358(17) 0.59764(12) 0.0183(5) Uani 1 1 d . . . . .
C2_12 C 0.76999(10) 0.67369(18) 0.65130(12) 0.0201(5) Uani 1 1 d . . . . .
C3_12 C 0.81223(12) 0.70993(19) 0.72210(13) 0.0281(5) Uani 1 1 d . . . . .
H3_12 H 0.796135 0.724115 0.759825 0.034 Uiso 1 1 calc R U . . .
C4_12 C 0.87767(12) 0.7253(2) 0.73763(14) 0.0329(6) Uani 1 1 d . . . . .
H4_12 H 0.906056 0.749070 0.786161 0.040 Uiso 1 1 calc R U . . .
C5_12 C 0.90194(11) 0.7065(2) 0.68325(14) 0.0303(6) Uani 1 1 d . . . . .
H5_12 H 0.946752 0.718228 0.694780 0.036 Uiso 1 1 calc R U . . .
C6_12 C 0.86154(10) 0.67067(18) 0.61170(13) 0.0231(5) Uani 1 1 d . . . . .
C1_13 C 0.69827(10) 0.6578(2) 0.63121(13) 0.0249(5) Uani 1 1 d . . . . .
H1A_13 H 0.683914 0.588712 0.599412 0.030 Uiso 1 1 calc R U . . .
H1AB_13 H 0.675123 0.724285 0.600885 0.030 Uiso 1 1 calc R U . . .
C2_13 C 0.67798(14) 0.6454(3) 0.69657(16) 0.0550(9) Uani 1 1 d . . . . .
H2A_13 H 0.631090 0.632778 0.677858 0.083 Uiso 1 1 calc R U . . .
H2B_13 H 0.689144 0.715374 0.726808 0.083 Uiso 1 1 calc R U . . .
H2C_13 H 0.700570 0.579966 0.727341 0.083 Uiso 1 1 calc R U . . .
C1_14 C 0.88567(10) 0.6491(2) 0.55097(15) 0.0305(6) Uani 1 1 d . . . . .
H1A_14 H 0.852116 0.675171 0.502993 0.037 Uiso 1 1 calc R U . . .
H1AB_14 H 0.890804 0.565380 0.547059 0.037 Uiso 1 1 calc R U . . .
C2_14 C 0.94975(12) 0.7071(3) 0.56110(18) 0.0469(8) Uani 1 1 d . . . . .
H2A_14 H 0.958691 0.695477 0.516118 0.070 Uiso 1 1 calc R U . . .
H2B_14 H 0.984849 0.673604 0.604285 0.070 Uiso 1 1 calc R U . . .
H2C_14 H 0.946755 0.789335 0.569400 0.070 Uiso 1 1 calc R U . . .
C1_15 C 0.68244(10) 0.43445(18) 0.36723(12) 0.0193(5) Uani 1 1 d . . . . .
C2_15 C 0.61730(11) 0.40180(19) 0.33403(13) 0.0248(5) Uani 1 1 d . . . . .
C3_15 C 0.60106(13) 0.3143(2) 0.28023(14) 0.0363(6) Uani 1 1 d . . . . .
H3_15 H 0.557318 0.289556 0.257299 0.044 Uiso 1 1 calc R U . . .
C4_15 C 0.64702(15) 0.2641(2) 0.26019(15) 0.0424(7) Uani 1 1 d . . . . .
H4_15 H 0.635015 0.204532 0.224042 0.051 Uiso 1 1 calc R U . . .
C5_15 C 0.71067(13) 0.2996(2) 0.29216(13) 0.0342(6) Uani 1 1 d . . . . .
H5_15 H 0.741924 0.264841 0.277064 0.041 Uiso 1 1 calc R U . . .
C6_15 C 0.72991(11) 0.38533(19) 0.34614(12) 0.0237(5) Uani 1 1 d . . . . .
C1_16 C 0.56463(11) 0.4570(2) 0.35207(14) 0.0338(6) Uani 1 1 d . . . . .
H1A_16 H 0.584516 0.499514 0.399724 0.041 Uiso 1 1 calc R U . . .
H1AB_16 H 0.536622 0.396483 0.359156 0.041 Uiso 1 1 calc R U . . .
C2_16 C 0.52261(13) 0.5397(3) 0.29084(16) 0.0473(8) Uani 1 1 d . . . . .
H2A_16 H 0.489017 0.572824 0.305271 0.071 Uiso 1 1 calc R U . . .
H2B_16 H 0.502169 0.497933 0.243668 0.071 Uiso 1 1 calc R U . . .
H2C_16 H 0.549830 0.601163 0.284532 0.071 Uiso 1 1 calc R U . . .
C1_17 C 0.79977(11) 0.4237(2) 0.37790(14) 0.0333(6) Uani 1 1 d . . . . .
H1A_17 H 0.827075 0.361461 0.371341 0.040 Uiso 1 1 calc R U . . .
H1AB_17 H 0.813512 0.437370 0.432190 0.040 Uiso 1 1 calc R U . . .
C2_17 C 0.81133(14) 0.5325(3) 0.34129(19) 0.0611(10) Uani 1 1 d . . . . .
H2A_17 H 0.857750 0.550128 0.361619 0.092 Uiso 1 1 calc R U . . .
H2B_17 H 0.787638 0.596391 0.351562 0.092 Uiso 1 1 calc R U . . .
H2C_17 H 0.796008 0.520930 0.287176 0.092 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
Si1_1 C1_2 1.884(2) . ?
Si1_1 B3_1 2.007(2) . ?
Si1_1 B2_1 2.008(3) . ?
Si1_1 H1_1 1.44(2) . ?
B2_1 C1_3 1.528(3) . ?
B2_1 B3_1 1.732(3) . ?
B2_1 H2_1 1.09(2) . ?
B3_1 C1_10 1.532(7) . ?
B3_1 C1_11 1.541(8) . ?
B3_1 H3_1 1.10(2) . ?
C1_2 C2_2 1.394(4) . ?
C1_2 C6_2 1.397(3) . ?
C2_2 C3_2 1.389(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.371(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.382(5) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.405(4) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 N5_3 1.370(2) . ?
C1_3 N2_3 1.372(2) . ?
N2_3 C1_4 1.431(2) . ?
N2_3 C3_3 1.472(2) . ?
C3_3 C4_3 1.523(3) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3AB_3 0.9900 . ?
C4_3 N5_3 1.469(2) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4AB_3 0.9900 . ?
N5_3 C1_7 1.431(3) . ?
C1_4 C6_4 1.400(3) . ?
C1_4 C2_4 1.406(3) . ?
C2_4 C3_4 1.398(3) . ?
C2_4 C1_5 1.515(3) . ?
C3_4 C4_4 1.380(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.383(3) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.398(3) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C1_6 1.508(3) . ?
C1_5 C2_5 1.518(3) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1AB_5 0.9900 . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C1_6 C2_6 1.529(3) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1AB_6 0.9900 . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C1_7 C2_7 1.397(3) . ?
C1_7 C6_7 1.403(3) . ?
C2_7 C3_7 1.399(3) . ?
C2_7 C1_8 1.505(3) . ?
C3_7 C4_7 1.389(3) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.376(3) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.396(3) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C1_9 1.509(3) . ?
C1_8 C2_8 1.528(3) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1AB_8 0.9900 . ?
C2_8 H2A_8 0.9800 . ?
C2_8 H2B_8 0.9800 . ?
C2_8 H2C_8 0.9800 . ?
C1_9 C2_9 1.511(3) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1AB_9 0.9900 . ?
C2_9 H2A_9 0.9800 . ?
C2_9 H2B_9 0.9800 . ?
C2_9 H2C_9 0.9800 . ?
C1_10 N2_10 1.364(4) . ?
C1_10 N5_10 1.367(4) . ?
N2_10 C1_12 1.428(9) . ?
N2_10 C3_10 1.469(4) . ?
C3_10 C4_10 1.529(4) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3AB_10 0.9900 . ?
C4_10 N5_10 1.470(3) . ?
C4_10 H4A_10 0.9900 . ?
C4_10 H4AB_10 0.9900 . ?
N5_10 C1_15 1.450(10) . ?
C1_11 N5_11 1.366(4) . ?
C1_11 N2_11 1.368(4) . ?
N2_11 C1_15 1.424(10) . ?
N2_11 C3_11 1.471(3) . ?
C3_11 C4_11 1.528(4) . ?
C3_11 H3A_11 0.9900 . ?
C3_11 H3AB_11 0.9900 . ?
C4_11 N5_11 1.471(4) . ?
C4_11 H4A_11 0.9900 . ?
C4_11 H4AB_11 0.9900 . ?
N5_11 C1_12 1.436(9) . ?
C1_12 C2_12 1.395(3) . ?
C1_12 C6_12 1.407(3) . ?
C2_12 C3_12 1.397(3) . ?
C2_12 C1_13 1.511(3) . ?
C3_12 C4_12 1.389(3) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.383(4) . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.395(3) . ?
C5_12 H5_12 0.9500 . ?
C6_12 C1_14 1.500(3) . ?
C1_13 C2_13 1.515(4) . ?
C1_13 H1A_13 0.9900 . ?
C1_13 H1AB_13 0.9900 . ?
C2_13 H2A_13 0.9800 . ?
C2_13 H2B_13 0.9800 . ?
C2_13 H2C_13 0.9800 . ?
C1_14 C2_14 1.530(3) . ?
C1_14 H1A_14 0.9900 . ?
C1_14 H1AB_14 0.9900 . ?
C2_14 H2A_14 0.9800 . ?
C2_14 H2B_14 0.9800 . ?
C2_14 H2C_14 0.9800 . ?
C1_15 C2_15 1.399(3) . ?
C1_15 C6_15 1.404(3) . ?
C2_15 C3_15 1.404(3) . ?
C2_15 C1_16 1.502(3) . ?
C3_15 C4_15 1.368(4) . ?
C3_15 H3_15 0.9500 . ?
C4_15 C5_15 1.379(4) . ?
C4_15 H4_15 0.9500 . ?
C5_15 C6_15 1.391(3) . ?
C5_15 H5_15 0.9500 . ?
C6_15 C1_17 1.510(3) . ?
C1_16 C2_16 1.536(3) . ?
C1_16 H1A_16 0.9900 . ?
C1_16 H1AB_16 0.9900 . ?
C2_16 H2A_16 0.9800 . ?
C2_16 H2B_16 0.9800 . ?
C2_16 H2C_16 0.9800 . ?
C1_17 C2_17 1.526(4) . ?
C1_17 H1A_17 0.9900 . ?
C1_17 H1AB_17 0.9900 . ?
C2_17 H2A_17 0.9800 . ?
C2_17 H2B_17 0.9800 . ?
C2_17 H2C_17 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_2 Si1_1 B3_1 131.34(10) . . ?
C1_2 Si1_1 B2_1 116.60(11) . . ?
B3_1 Si1_1 B2_1 51.10(9) . . ?
C1_2 Si1_1 H1_1 109.2(9) . . ?
B3_1 Si1_1 H1_1 114.2(9) . . ?
B2_1 Si1_1 H1_1 124.4(9) . . ?
C1_3 B2_1 B3_1 125.57(18) . . ?
C1_3 B2_1 Si1_1 107.11(16) . . ?
B3_1 B2_1 Si1_1 64.42(12) . . ?
C1_3 B2_1 H2_1 112.9(12) . . ?
B3_1 B2_1 H2_1 121.4(12) . . ?
Si1_1 B2_1 H2_1 104.1(12) . . ?
C1_10 B3_1 B2_1 128.2(6) . . ?
C1_11 B3_1 B2_1 128.8(6) . . ?
C1_10 B3_1 Si1_1 113.3(13) . . ?
C1_11 B3_1 Si1_1 112.5(14) . . ?
B2_1 B3_1 Si1_1 64.48(12) . . ?
C1_10 B3_1 H3_1 110.8(13) . . ?
C1_11 B3_1 H3_1 110.2(14) . . ?
B2_1 B3_1 H3_1 120.6(12) . . ?
Si1_1 B3_1 H3_1 101.4(12) . . ?
C2_2 C1_2 C6_2 117.8(2) . . ?
C2_2 C1_2 Si1_1 121.52(18) . . ?
C6_2 C1_2 Si1_1 120.6(2) . . ?
C3_2 C2_2 C1_2 121.4(3) . . ?
C3_2 C2_2 H2_2 119.3 . . ?
C1_2 C2_2 H2_2 119.3 . . ?
C4_2 C3_2 C2_2 120.1(3) . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 C5_2 120.3(2) . . ?
C3_2 C4_2 H4_2 119.8 . . ?
C5_2 C4_2 H4_2 119.8 . . ?
C4_2 C5_2 C6_2 119.7(3) . . ?
C4_2 C5_2 H5_2 120.2 . . ?
C6_2 C5_2 H5_2 120.2 . . ?
C1_2 C6_2 C5_2 120.7(3) . . ?
C1_2 C6_2 H6_2 119.6 . . ?
C5_2 C6_2 H6_2 119.6 . . ?
N5_3 C1_3 N2_3 105.94(16) . . ?
N5_3 C1_3 B2_1 128.95(17) . . ?
N2_3 C1_3 B2_1 125.10(16) . . ?
C1_3 N2_3 C1_4 124.78(16) . . ?
C1_3 N2_3 C3_3 113.29(15) . . ?
C1_4 N2_3 C3_3 121.70(15) . . ?
N2_3 C3_3 C4_3 101.65(14) . . ?
N2_3 C3_3 H3A_3 111.4 . . ?
C4_3 C3_3 H3A_3 111.4 . . ?
N2_3 C3_3 H3AB_3 111.4 . . ?
C4_3 C3_3 H3AB_3 111.4 . . ?
H3A_3 C3_3 H3AB_3 109.3 . . ?
N5_3 C4_3 C3_3 102.28(14) . . ?
N5_3 C4_3 H4A_3 111.3 . . ?
C3_3 C4_3 H4A_3 111.3 . . ?
N5_3 C4_3 H4AB_3 111.3 . . ?
C3_3 C4_3 H4AB_3 111.3 . . ?
H4A_3 C4_3 H4AB_3 109.2 . . ?
C1_3 N5_3 C1_7 125.62(16) . . ?
C1_3 N5_3 C4_3 112.33(15) . . ?
C1_7 N5_3 C4_3 121.78(15) . . ?
C6_4 C1_4 C2_4 121.92(19) . . ?
C6_4 C1_4 N2_3 119.67(19) . . ?
C2_4 C1_4 N2_3 118.41(19) . . ?
C3_4 C2_4 C1_4 117.7(2) . . ?
C3_4 C2_4 C1_5 121.7(2) . . ?
C1_4 C2_4 C1_5 120.51(18) . . ?
C4_4 C3_4 C2_4 121.0(2) . . ?
C4_4 C3_4 H3_4 119.5 . . ?
C2_4 C3_4 H3_4 119.5 . . ?
C3_4 C4_4 C5_4 120.5(2) . . ?
C3_4 C4_4 H4_4 119.8 . . ?
C5_4 C4_4 H4_4 119.8 . . ?
C4_4 C5_4 C6_4 120.7(2) . . ?
C4_4 C5_4 H5_4 119.7 . . ?
C6_4 C5_4 H5_4 119.7 . . ?
C5_4 C6_4 C1_4 118.2(2) . . ?
C5_4 C6_4 C1_6 119.9(2) . . ?
C1_4 C6_4 C1_6 121.90(19) . . ?
C2_4 C1_5 C2_5 116.28(19) . . ?
C2_4 C1_5 H1A_5 108.2 . . ?
C2_5 C1_5 H1A_5 108.2 . . ?
C2_4 C1_5 H1AB_5 108.2 . . ?
C2_5 C1_5 H1AB_5 108.2 . . ?
H1A_5 C1_5 H1AB_5 107.4 . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
C1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
C6_4 C1_6 C2_6 113.61(18) . . ?
C6_4 C1_6 H1A_6 108.8 . . ?
C2_6 C1_6 H1A_6 108.8 . . ?
C6_4 C1_6 H1AB_6 108.8 . . ?
C2_6 C1_6 H1AB_6 108.8 . . ?
H1A_6 C1_6 H1AB_6 107.7 . . ?
C1_6 C2_6 H2A_6 109.5 . . ?
C1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
C1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
C2_7 C1_7 C6_7 122.13(19) . . ?
C2_7 C1_7 N5_3 119.14(19) . . ?
C6_7 C1_7 N5_3 118.73(19) . . ?
C1_7 C2_7 C3_7 117.9(2) . . ?
C1_7 C2_7 C1_8 122.56(19) . . ?
C3_7 C2_7 C1_8 119.5(2) . . ?
C4_7 C3_7 C2_7 120.8(2) . . ?
C4_7 C3_7 H3_7 119.6 . . ?
C2_7 C3_7 H3_7 119.6 . . ?
C5_7 C4_7 C3_7 120.2(2) . . ?
C5_7 C4_7 H4_7 119.9 . . ?
C3_7 C4_7 H4_7 119.9 . . ?
C4_7 C5_7 C6_7 121.3(2) . . ?
C4_7 C5_7 H5_7 119.4 . . ?
C6_7 C5_7 H5_7 119.4 . . ?
C5_7 C6_7 C1_7 117.7(2) . . ?
C5_7 C6_7 C1_9 121.7(2) . . ?
C1_7 C6_7 C1_9 120.56(19) . . ?
C2_7 C1_8 C2_8 112.64(19) . . ?
C2_7 C1_8 H1A_8 109.1 . . ?
C2_8 C1_8 H1A_8 109.1 . . ?
C2_7 C1_8 H1AB_8 109.1 . . ?
C2_8 C1_8 H1AB_8 109.1 . . ?
H1A_8 C1_8 H1AB_8 107.8 . . ?
C1_8 C2_8 H2A_8 109.5 . . ?
C1_8 C2_8 H2B_8 109.5 . . ?
H2A_8 C2_8 H2B_8 109.5 . . ?
C1_8 C2_8 H2C_8 109.5 . . ?
H2A_8 C2_8 H2C_8 109.5 . . ?
H2B_8 C2_8 H2C_8 109.5 . . ?
C6_7 C1_9 C2_9 115.0(2) . . ?
C6_7 C1_9 H1A_9 108.5 . . ?
C2_9 C1_9 H1A_9 108.5 . . ?
C6_7 C1_9 H1AB_9 108.5 . . ?
C2_9 C1_9 H1AB_9 108.5 . . ?
H1A_9 C1_9 H1AB_9 107.5 . . ?
C1_9 C2_9 H2A_9 109.5 . . ?
C1_9 C2_9 H2B_9 109.5 . . ?
H2A_9 C2_9 H2B_9 109.5 . . ?
C1_9 C2_9 H2C_9 109.5 . . ?
H2A_9 C2_9 H2C_9 109.5 . . ?
H2B_9 C2_9 H2C_9 109.5 . . ?
N2_10 C1_10 N5_10 106.2(4) . . ?
N2_10 C1_10 B3_1 121.4(10) . . ?
N5_10 C1_10 B3_1 131.8(10) . . ?
C1_10 N2_10 C1_12 127.3(9) . . ?
C1_10 N2_10 C3_10 113.3(4) . . ?
C1_12 N2_10 C3_10 117.8(8) . . ?
N2_10 C3_10 C4_10 101.4(3) . . ?
N2_10 C3_10 H3A_10 111.5 . . ?
C4_10 C3_10 H3A_10 111.5 . . ?
N2_10 C3_10 H3AB_10 111.5 . . ?
C4_10 C3_10 H3AB_10 111.5 . . ?
H3A_10 C3_10 H3AB_10 109.3 . . ?
N5_10 C4_10 C3_10 102.7(3) . . ?
N5_10 C4_10 H4A_10 111.2 . . ?
C3_10 C4_10 H4A_10 111.2 . . ?
N5_10 C4_10 H4AB_10 111.2 . . ?
C3_10 C4_10 H4AB_10 111.2 . . ?
H4A_10 C4_10 H4AB_10 109.1 . . ?
C1_10 N5_10 C1_15 124.2(9) . . ?
C1_10 N5_10 C4_10 112.9(3) . . ?
C1_15 N5_10 C4_10 121.8(9) . . ?
N5_11 C1_11 N2_11 105.9(4) . . ?
N5_11 C1_11 B3_1 123.7(11) . . ?
N2_11 C1_11 B3_1 130.0(11) . . ?
C1_11 N2_11 C1_15 127.9(9) . . ?
C1_11 N2_11 C3_11 112.9(3) . . ?
C1_15 N2_11 C3_11 119.1(9) . . ?
N2_11 C3_11 C4_11 102.6(3) . . ?
N2_11 C3_11 H3A_11 111.2 . . ?
C4_11 C3_11 H3A_11 111.2 . . ?
N2_11 C3_11 H3AB_11 111.2 . . ?
C4_11 C3_11 H3AB_11 111.2 . . ?
H3A_11 C3_11 H3AB_11 109.2 . . ?
N5_11 C4_11 C3_11 101.1(4) . . ?
N5_11 C4_11 H4A_11 111.6 . . ?
C3_11 C4_11 H4A_11 111.6 . . ?
N5_11 C4_11 H4AB_11 111.6 . . ?
C3_11 C4_11 H4AB_11 111.6 . . ?
H4A_11 C4_11 H4AB_11 109.4 . . ?
C1_11 N5_11 C1_12 124.7(9) . . ?
C1_11 N5_11 C4_11 112.6(5) . . ?
C1_12 N5_11 C4_11 121.1(10) . . ?
C2_12 C1_12 C6_12 122.7(2) . . ?
C2_12 C1_12 N2_10 117.0(8) . . ?
C6_12 C1_12 N2_10 120.3(8) . . ?
C2_12 C1_12 N5_11 121.2(8) . . ?
C6_12 C1_12 N5_11 115.9(9) . . ?
C1_12 C2_12 C3_12 117.9(2) . . ?
C1_12 C2_12 C1_13 119.69(19) . . ?
C3_12 C2_12 C1_13 122.4(2) . . ?
C4_12 C3_12 C2_12 120.3(2) . . ?
C4_12 C3_12 H3_12 119.8 . . ?
C2_12 C3_12 H3_12 119.8 . . ?
C5_12 C4_12 C3_12 120.7(2) . . ?
C5_12 C4_12 H4_12 119.6 . . ?
C3_12 C4_12 H4_12 119.6 . . ?
C4_12 C5_12 C6_12 120.9(2) . . ?
C4_12 C5_12 H5_12 119.5 . . ?
C6_12 C5_12 H5_12 119.5 . . ?
C5_12 C6_12 C1_12 117.4(2) . . ?
C5_12 C6_12 C1_14 122.8(2) . . ?
C1_12 C6_12 C1_14 119.8(2) . . ?
C2_12 C1_13 C2_13 115.7(2) . . ?
C2_12 C1_13 H1A_13 108.4 . . ?
C2_13 C1_13 H1A_13 108.4 . . ?
C2_12 C1_13 H1AB_13 108.4 . . ?
C2_13 C1_13 H1AB_13 108.4 . . ?
H1A_13 C1_13 H1AB_13 107.4 . . ?
C1_13 C2_13 H2A_13 109.5 . . ?
C1_13 C2_13 H2B_13 109.5 . . ?
H2A_13 C2_13 H2B_13 109.5 . . ?
C1_13 C2_13 H2C_13 109.5 . . ?
H2A_13 C2_13 H2C_13 109.5 . . ?
H2B_13 C2_13 H2C_13 109.5 . . ?
C6_12 C1_14 C2_14 115.7(2) . . ?
C6_12 C1_14 H1A_14 108.4 . . ?
C2_14 C1_14 H1A_14 108.4 . . ?
C6_12 C1_14 H1AB_14 108.4 . . ?
C2_14 C1_14 H1AB_14 108.4 . . ?
H1A_14 C1_14 H1AB_14 107.4 . . ?
C1_14 C2_14 H2A_14 109.5 . . ?
C1_14 C2_14 H2B_14 109.5 . . ?
H2A_14 C2_14 H2B_14 109.5 . . ?
C1_14 C2_14 H2C_14 109.5 . . ?
H2A_14 C2_14 H2C_14 109.5 . . ?
H2B_14 C2_14 H2C_14 109.5 . . ?
C2_15 C1_15 C6_15 121.9(2) . . ?
C2_15 C1_15 N2_11 121.9(7) . . ?
C6_15 C1_15 N2_11 116.2(7) . . ?
C2_15 C1_15 N5_10 115.5(6) . . ?
C6_15 C1_15 N5_10 122.6(6) . . ?
C1_15 C2_15 C3_15 117.5(2) . . ?
C1_15 C2_15 C1_16 123.3(2) . . ?
C3_15 C2_15 C1_16 119.2(2) . . ?
C4_15 C3_15 C2_15 121.2(2) . . ?
C4_15 C3_15 H3_15 119.4 . . ?
C2_15 C3_15 H3_15 119.4 . . ?
C3_15 C4_15 C5_15 120.4(2) . . ?
C3_15 C4_15 H4_15 119.8 . . ?
C5_15 C4_15 H4_15 119.8 . . ?
C4_15 C5_15 C6_15 121.1(2) . . ?
C4_15 C5_15 H5_15 119.4 . . ?
C6_15 C5_15 H5_15 119.4 . . ?
C5_15 C6_15 C1_15 117.8(2) . . ?
C5_15 C6_15 C1_17 119.2(2) . . ?
C1_15 C6_15 C1_17 122.9(2) . . ?
C2_15 C1_16 C2_16 112.9(2) . . ?
C2_15 C1_16 H1A_16 109.0 . . ?
C2_16 C1_16 H1A_16 109.0 . . ?
C2_15 C1_16 H1AB_16 109.0 . . ?
C2_16 C1_16 H1AB_16 109.0 . . ?
H1A_16 C1_16 H1AB_16 107.8 . . ?
C1_16 C2_16 H2A_16 109.5 . . ?
C1_16 C2_16 H2B_16 109.5 . . ?
H2A_16 C2_16 H2B_16 109.5 . . ?
C1_16 C2_16 H2C_16 109.5 . . ?
H2A_16 C2_16 H2C_16 109.5 . . ?
H2B_16 C2_16 H2C_16 109.5 . . ?
C6_15 C1_17 C2_17 113.2(2) . . ?
C6_15 C1_17 H1A_17 108.9 . . ?
C2_17 C1_17 H1A_17 108.9 . . ?
C6_15 C1_17 H1AB_17 108.9 . . ?
C2_17 C1_17 H1AB_17 108.9 . . ?
H1A_17 C1_17 H1AB_17 107.7 . . ?
C1_17 C2_17 H2A_17 109.5 . . ?
C1_17 C2_17 H2B_17 109.5 . . ?
H2A_17 C2_17 H2B_17 109.5 . . ?
C1_17 C2_17 H2C_17 109.5 . . ?
H2A_17 C2_17 H2C_17 109.5 . . ?
H2B_17 C2_17 H2C_17 109.5 . . ?

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
C1_3 B2_1 B3_1 C1_10 166.1(17) . . . . ?
Si1_1 B2_1 B3_1 C1_10 -100.5(17) . . . . ?
C1_3 B2_1 B3_1 C1_11 167.5(18) . . . . ?
Si1_1 B2_1 B3_1 C1_11 -99.1(18) . . . . ?
C1_3 B2_1 B3_1 Si1_1 -93.4(2) . . . . ?
B3_1 Si1_1 C1_2 C2_2 77.4(2) . . . . ?
B2_1 Si1_1 C1_2 C2_2 17.1(2) . . . . ?
B3_1 Si1_1 C1_2 C6_2 -106.1(2) . . . . ?
B2_1 Si1_1 C1_2 C6_2 -166.40(18) . . . . ?
C6_2 C1_2 C2_2 C3_2 -0.5(4) . . . . ?
Si1_1 C1_2 C2_2 C3_2 176.1(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.9(4) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.8(4) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.3(4) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0(4) . . . . ?
Si1_1 C1_2 C6_2 C5_2 -176.6(2) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.1(4) . . . . ?
B3_1 B2_1 C1_3 N5_3 -12.7(4) . . . . ?
Si1_1 B2_1 C1_3 N5_3 -83.1(2) . . . . ?
B3_1 B2_1 C1_3 N2_3 165.8(2) . . . . ?
Si1_1 B2_1 C1_3 N2_3 95.4(2) . . . . ?
N5_3 C1_3 N2_3 C1_4 172.17(19) . . . . ?
B2_1 C1_3 N2_3 C1_4 -6.6(3) . . . . ?
N5_3 C1_3 N2_3 C3_3 -2.4(2) . . . . ?
B2_1 C1_3 N2_3 C3_3 178.8(2) . . . . ?
C1_3 N2_3 C3_3 C4_3 14.5(2) . . . . ?
C1_4 N2_3 C3_3 C4_3 -160.17(19) . . . . ?
N2_3 C3_3 C4_3 N5_3 -19.6(2) . . . . ?
N2_3 C1_3 N5_3 C1_7 162.08(19) . . . . ?
B2_1 C1_3 N5_3 C1_7 -19.2(3) . . . . ?
N2_3 C1_3 N5_3 C4_3 -12.1(2) . . . . ?
B2_1 C1_3 N5_3 C4_3 166.7(2) . . . . ?
C3_3 C4_3 N5_3 C1_3 20.6(2) . . . . ?
C3_3 C4_3 N5_3 C1_7 -153.77(19) . . . . ?
C1_3 N2_3 C1_4 C6_4 82.9(3) . . . . ?
C3_3 N2_3 C1_4 C6_4 -103.1(2) . . . . ?
C1_3 N2_3 C1_4 C2_4 -97.8(2) . . . . ?
C3_3 N2_3 C1_4 C2_4 76.3(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.6(3) . . . . ?
N2_3 C1_4 C2_4 C3_4 -178.80(18) . . . . ?
C6_4 C1_4 C2_4 C1_5 -178.24(19) . . . . ?
N2_3 C1_4 C2_4 C1_5 2.4(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.0(3) . . . . ?
C1_5 C2_4 C3_4 C4_4 178.8(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.7(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.9(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.4(3) . . . . ?
C4_4 C5_4 C6_4 C1_6 178.5(2) . . . . ?
C2_4 C1_4 C6_4 C5_4 -0.3(3) . . . . ?
N2_3 C1_4 C6_4 C5_4 179.01(18) . . . . ?
C2_4 C1_4 C6_4 C1_6 -179.24(19) . . . . ?
N2_3 C1_4 C6_4 C1_6 0.1(3) . . . . ?
C3_4 C2_4 C1_5 C2_5 -10.0(3) . . . . ?
C1_4 C2_4 C1_5 C2_5 168.7(2) . . . . ?
C5_4 C6_4 C1_6 C2_6 -93.5(2) . . . . ?
C1_4 C6_4 C1_6 C2_6 85.4(3) . . . . ?
C1_3 N5_3 C1_7 C2_7 -66.5(3) . . . . ?
C4_3 N5_3 C1_7 C2_7 107.1(2) . . . . ?
C1_3 N5_3 C1_7 C6_7 114.1(2) . . . . ?
C4_3 N5_3 C1_7 C6_7 -72.3(3) . . . . ?
C6_7 C1_7 C2_7 C3_7 -0.3(3) . . . . ?
N5_3 C1_7 C2_7 C3_7 -179.67(17) . . . . ?
C6_7 C1_7 C2_7 C1_8 177.89(19) . . . . ?
N5_3 C1_7 C2_7 C1_8 -1.4(3) . . . . ?
C1_7 C2_7 C3_7 C4_7 0.8(3) . . . . ?
C1_8 C2_7 C3_7 C4_7 -177.5(2) . . . . ?
C2_7 C3_7 C4_7 C5_7 -0.5(3) . . . . ?
C3_7 C4_7 C5_7 C6_7 -0.2(3) . . . . ?
C4_7 C5_7 C6_7 C1_7 0.6(3) . . . . ?
C4_7 C5_7 C6_7 C1_9 -177.5(2) . . . . ?
C2_7 C1_7 C6_7 C5_7 -0.4(3) . . . . ?
N5_3 C1_7 C6_7 C5_7 178.97(17) . . . . ?
C2_7 C1_7 C6_7 C1_9 177.78(19) . . . . ?
N5_3 C1_7 C6_7 C1_9 -2.9(3) . . . . ?
C1_7 C2_7 C1_8 C2_8 -79.7(2) . . . . ?
C3_7 C2_7 C1_8 C2_8 98.5(2) . . . . ?
C5_7 C6_7 C1_9 C2_9 28.2(3) . . . . ?
C1_7 C6_7 C1_9 C2_9 -149.9(2) . . . . ?
B2_1 B3_1 C1_10 N2_10 172.4(17) . . . . ?
Si1_1 B3_1 C1_10 N2_10 97(3) . . . . ?
B2_1 B3_1 C1_10 N5_10 3(4) . . . . ?
Si1_1 B3_1 C1_10 N5_10 -72(3) . . . . ?
N5_10 C1_10 N2_10 C1_12 -177.1(18) . . . . ?
B3_1 C1_10 N2_10 C1_12 11(4) . . . . ?
N5_10 C1_10 N2_10 C3_10 -12(3) . . . . ?
B3_1 C1_10 N2_10 C3_10 176(2) . . . . ?
C1_10 N2_10 C3_10 C4_10 18(2) . . . . ?
C1_12 N2_10 C3_10 C4_10 -174.7(12) . . . . ?
N2_10 C3_10 C4_10 N5_10 -16.8(14) . . . . ?
N2_10 C1_10 N5_10 C1_15 167.3(16) . . . . ?
B3_1 C1_10 N5_10 C1_15 -22(4) . . . . ?
N2_10 C1_10 N5_10 C4_10 -1(3) . . . . ?
B3_1 C1_10 N5_10 C4_10 170(3) . . . . ?
C3_10 C4_10 N5_10 C1_10 12(2) . . . . ?
C3_10 C4_10 N5_10 C1_15 -156.6(13) . . . . ?
B2_1 B3_1 C1_11 N5_11 179.0(19) . . . . ?
Si1_1 B3_1 C1_11 N5_11 104(3) . . . . ?
B2_1 B3_1 C1_11 N2_11 -10(4) . . . . ?
Si1_1 B3_1 C1_11 N2_11 -84(3) . . . . ?
N5_11 C1_11 N2_11 C1_15 172.8(17) . . . . ?
B3_1 C1_11 N2_11 C1_15 0(5) . . . . ?
N5_11 C1_11 N2_11 C3_11 -4(3) . . . . ?
B3_1 C1_11 N2_11 C3_11 -176(3) . . . . ?
C1_11 N2_11 C3_11 C4_11 -10(2) . . . . ?
C1_15 N2_11 C3_11 C4_11 173.1(13) . . . . ?
N2_11 C3_11 C4_11 N5_11 18.3(14) . . . . ?
N2_11 C1_11 N5_11 C1_12 -176.7(19) . . . . ?
B3_1 C1_11 N5_11 C1_12 -4(4) . . . . ?
N2_11 C1_11 N5_11 C4_11 17(3) . . . . ?
B3_1 C1_11 N5_11 C4_11 -170(2) . . . . ?
C3_11 C4_11 N5_11 C1_11 -23(2) . . . . ?
C3_11 C4_11 N5_11 C1_12 170.6(14) . . . . ?
C1_10 N2_10 C1_12 C2_12 -103(2) . . . . ?
C3_10 N2_10 C1_12 C2_12 92.5(14) . . . . ?
C1_10 N2_10 C1_12 C6_12 80(2) . . . . ?
C3_10 N2_10 C1_12 C6_12 -84.3(15) . . . . ?
C1_11 N5_11 C1_12 C2_12 -93(2) . . . . ?
C4_11 N5_11 C1_12 C2_12 71.5(17) . . . . ?
C1_11 N5_11 C1_12 C6_12 92(2) . . . . ?
C4_11 N5_11 C1_12 C6_12 -103.3(16) . . . . ?
C6_12 C1_12 C2_12 C3_12 -1.4(3) . . . . ?
N2_10 C1_12 C2_12 C3_12 -178.1(5) . . . . ?
N5_11 C1_12 C2_12 C3_12 -175.8(6) . . . . ?
C6_12 C1_12 C2_12 C1_13 177.7(2) . . . . ?
N2_10 C1_12 C2_12 C1_13 0.9(6) . . . . ?
N5_11 C1_12 C2_12 C1_13 3.2(7) . . . . ?
C1_12 C2_12 C3_12 C4_12 0.2(3) . . . . ?
C1_13 C2_12 C3_12 C4_12 -178.8(2) . . . . ?
C2_12 C3_12 C4_12 C5_12 0.8(4) . . . . ?
C3_12 C4_12 C5_12 C6_12 -0.6(4) . . . . ?
C4_12 C5_12 C6_12 C1_12 -0.6(3) . . . . ?
C4_12 C5_12 C6_12 C1_14 -179.9(2) . . . . ?
C2_12 C1_12 C6_12 C5_12 1.6(3) . . . . ?
N2_10 C1_12 C6_12 C5_12 178.2(6) . . . . ?
N5_11 C1_12 C6_12 C5_12 176.3(6) . . . . ?
C2_12 C1_12 C6_12 C1_14 -179.0(2) . . . . ?
N2_10 C1_12 C6_12 C1_14 -2.4(6) . . . . ?
N5_11 C1_12 C6_12 C1_14 -4.3(6) . . . . ?
C1_12 C2_12 C1_13 C2_13 161.9(2) . . . . ?
C3_12 C2_12 C1_13 C2_13 -19.1(3) . . . . ?
C5_12 C6_12 C1_14 C2_14 -20.9(3) . . . . ?
C1_12 C6_12 C1_14 C2_14 159.8(2) . . . . ?
C1_11 N2_11 C1_15 C2_15 111(2) . . . . ?
C3_11 N2_11 C1_15 C2_15 -73.0(13) . . . . ?
C1_11 N2_11 C1_15 C6_15 -73(3) . . . . ?
C3_11 N2_11 C1_15 C6_15 103.8(10) . . . . ?
C1_10 N5_10 C1_15 C2_15 124(2) . . . . ?
C4_10 N5_10 C1_15 C2_15 -68.8(12) . . . . ?
C1_10 N5_10 C1_15 C6_15 -57(2) . . . . ?
C4_10 N5_10 C1_15 C6_15 110.0(9) . . . . ?
C6_15 C1_15 C2_15 C3_15 2.3(3) . . . . ?
N2_11 C1_15 C2_15 C3_15 178.9(7) . . . . ?
N5_10 C1_15 C2_15 C3_15 -178.8(6) . . . . ?
C6_15 C1_15 C2_15 C1_16 -176.5(2) . . . . ?
N2_11 C1_15 C2_15 C1_16 0.1(8) . . . . ?
N5_10 C1_15 C2_15 C1_16 2.4(7) . . . . ?
C1_15 C2_15 C3_15 C4_15 -1.0(4) . . . . ?
C1_16 C2_15 C3_15 C4_15 177.8(2) . . . . ?
C2_15 C3_15 C4_15 C5_15 -0.7(4) . . . . ?
C3_15 C4_15 C5_15 C6_15 1.1(4) . . . . ?
C4_15 C5_15 C6_15 C1_15 0.2(3) . . . . ?
C4_15 C5_15 C6_15 C1_17 -178.2(2) . . . . ?
C2_15 C1_15 C6_15 C5_15 -1.9(3) . . . . ?
N2_11 C1_15 C6_15 C5_15 -178.7(7) . . . . ?
N5_10 C1_15 C6_15 C5_15 179.3(6) . . . . ?
C2_15 C1_15 C6_15 C1_17 176.4(2) . . . . ?
N2_11 C1_15 C6_15 C1_17 -0.3(7) . . . . ?
N5_10 C1_15 C6_15 C1_17 -2.4(7) . . . . ?
C1_15 C2_15 C1_16 C2_16 104.0(3) . . . . ?
C3_15 C2_15 C1_16 C2_16 -74.7(3) . . . . ?
C5_15 C6_15 C1_17 C2_17 98.1(3) . . . . ?
C1_15 C6_15 C1_17 C2_17 -80.2(3) . . . . ?

_refine_diff_density_max         0.228
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.051



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ToBr102_ToBr_a
_database_code_depnum_ccdc_archive 'CCDC 2301096'
loop_
_audit_author_name
_audit_author_address
'Tobias Brueckner'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H130 B4 N8 Si2, 2(C6 H6)'
_chemical_formula_sum            'C110 H142 B4 N8 Si2'
_chemical_formula_weight         1675.73

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                   11.6410(2)
_cell_length_b                   12.3141(3)
_cell_length_c                   17.9847(3)
_cell_angle_alpha                95.791(2)
_cell_angle_beta                 101.108(2)
_cell_angle_gamma                104.877(2)
_cell_volume                     2414.05(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33203
_cell_measurement_theta_min      2.5400
_cell_measurement_theta_max      77.1420

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             906
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    0.724
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.700
_oxdiff_exptl_absorpt_empirical_full_max 1.569
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90262
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.536
_diffrn_reflns_theta_max         72.125
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9484
_reflns_number_gt                8645
_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 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+4.1403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9484
_refine_ls_number_parameters     599
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1505
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.110
_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
Si1 Si 0.55340(5) 0.07226(5) 0.68827(3) 0.01870(14) Uani 1 1 d . . . . .
C1 C 0.5241(2) 0.03557(19) 0.58149(13) 0.0193(4) Uani 1 1 d . . . . .
N1 N 0.89998(16) 0.20431(16) 0.74092(11) 0.0195(4) Uani 1 1 d . . . . .
B1 B 0.6882(2) 0.1866(2) 0.76595(14) 0.0185(5) Uani 1 1 d . . . . .
H666 H 0.712(2) 0.140(2) 0.8121(16) 0.027(7) Uiso 1 1 d . . . . .
B2 B 0.5517(2) 0.2223(2) 0.74574(15) 0.0201(5) Uani 1 1 d . . . . .
H777 H 0.534(2) 0.277(2) 0.7039(15) 0.025(7) Uiso 1 1 d . . . . .
N2 N 0.81871(16) 0.33574(16) 0.69844(11) 0.0197(4) Uani 1 1 d . . . . .
C2 C 0.5947(2) 0.09443(19) 0.53556(13) 0.0208(5) Uani 1 1 d . . . . .
H2 H 0.659053 0.158461 0.558482 0.025 Uiso 1 1 calc R U . . .
N4 N 0.45644(17) 0.14597(19) 0.85710(11) 0.0242(4) Uani 1 1 d . . . . .
C4 C 0.79980(19) 0.24303(19) 0.73535(12) 0.0177(4) Uani 1 1 d . . . . .
N3 N 0.33908(17) 0.20742(19) 0.77041(11) 0.0250(4) Uani 1 1 d . . . . .
C3 C 0.5717(2) 0.06034(19) 0.45710(13) 0.0204(5) Uani 1 1 d . . . . .
H3 H 0.621206 0.102148 0.428987 0.025 Uiso 1 1 calc R U . . .
C6 C 0.9344(2) 0.3553(2) 0.67209(15) 0.0256(5) Uani 1 1 d . . . . .
H6A H 0.985979 0.432357 0.691041 0.031 Uiso 1 1 calc R U . . .
H6AB H 0.918602 0.342149 0.616496 0.031 Uiso 1 1 calc R U . . .
C5 C 0.9933(2) 0.2694(2) 0.70584(17) 0.0317(6) Uani 1 1 d . . . . .
H5A H 1.010947 0.220876 0.666206 0.038 Uiso 1 1 calc R U . . .
H5AB H 1.068096 0.306881 0.743907 0.038 Uiso 1 1 calc R U . . .
C8 C 0.9646(2) 0.1129(2) 0.84978(14) 0.0226(5) Uani 1 1 d . . . . .
C7 C 0.9142(2) 0.1036(2) 0.77121(14) 0.0211(5) Uani 1 1 d . . . . .
C9 C 0.9838(2) 0.0152(2) 0.87706(15) 0.0283(5) Uani 1 1 d . . . . .
H9 H 1.016802 0.018859 0.928935 0.034 Uiso 1 1 calc R U . . .
C10 C 0.9545(2) -0.0864(2) 0.82819(16) 0.0317(6) Uani 1 1 d . . . . .
H10 H 0.968088 -0.150543 0.847315 0.038 Uiso 1 1 calc R U . . .
C11 C 0.9050(2) -0.0937(2) 0.75096(15) 0.0299(5) Uani 1 1 d . . . . .
H11 H 0.885736 -0.162807 0.718622 0.036 Uiso 1 1 calc R U . . .
C12 C 0.8834(2) 0.0014(2) 0.72068(14) 0.0241(5) Uani 1 1 d . . . . .
C13 C 0.8280(2) -0.0079(2) 0.63633(14) 0.0266(5) Uani 1 1 d . . . . .
H13A H 0.893170 0.003864 0.608926 0.032 Uiso 1 1 calc R U . . .
H13B H 0.789676 0.052712 0.629483 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7338(3) -0.1211(2) 0.60016(16) 0.0351(6) Uani 1 1 d . . . . .
H14A H 0.696894 -0.116936 0.548371 0.053 Uiso 1 1 calc R U . . .
H14B H 0.672057 -0.136855 0.629257 0.053 Uiso 1 1 calc R U . . .
H14C H 0.773095 -0.180758 0.600101 0.053 Uiso 1 1 calc R U . . .
C15 C 0.9943(2) 0.2245(2) 0.90236(14) 0.0266(5) Uani 1 1 d . . . . .
H15A H 0.918272 0.238399 0.908885 0.032 Uiso 1 1 calc R U . . .
H15B H 1.034444 0.284572 0.877222 0.032 Uiso 1 1 calc R U . . .
C16 C 1.0745(3) 0.2337(3) 0.98127(15) 0.0358(6) Uani 1 1 d . . . . .
H16A H 1.150192 0.219731 0.975991 0.054 Uiso 1 1 calc R U . . .
H16B H 1.033533 0.178409 1.008545 0.054 Uiso 1 1 calc R U . . .
H16C H 1.090469 0.308620 1.009227 0.054 Uiso 1 1 calc R U . . .
C17 C 0.76905(19) 0.43077(19) 0.70931(14) 0.0206(5) Uani 1 1 d . . . . .
C18 C 0.7103(2) 0.4676(2) 0.64549(14) 0.0222(5) Uani 1 1 d . . . . .
C19 C 0.6739(2) 0.5666(2) 0.65679(15) 0.0269(5) Uani 1 1 d . . . . .
H19 H 0.636816 0.592931 0.614507 0.032 Uiso 1 1 calc R U . . .
C20 C 0.6917(2) 0.6259(2) 0.72907(16) 0.0297(6) Uani 1 1 d . . . . .
H20 H 0.666285 0.691213 0.735601 0.036 Uiso 1 1 calc R U . . .
C21 C 0.7476(2) 0.5874(2) 0.79172(15) 0.0290(5) Uani 1 1 d . . . . .
H21 H 0.758154 0.626712 0.840621 0.035 Uiso 1 1 calc R U . . .
C22 C 0.7888(2) 0.4911(2) 0.78357(14) 0.0239(5) Uani 1 1 d . . . . .
C23 C 0.8571(2) 0.4602(2) 0.85477(14) 0.0278(5) Uani 1 1 d . . . . .
H23A H 0.841622 0.378222 0.848714 0.033 Uiso 1 1 calc R U . . .
H23B H 0.826371 0.483557 0.898370 0.033 Uiso 1 1 calc R U . . .
C24 C 0.9941(2) 0.5155(3) 0.87122(18) 0.0419(7) Uani 1 1 d . . . . .
H24A H 1.026330 0.487313 0.830431 0.063 Uiso 1 1 calc R U . . .
H24B H 1.032417 0.497561 0.918787 0.063 Uiso 1 1 calc R U . . .
H24C H 1.009876 0.596528 0.874835 0.063 Uiso 1 1 calc R U . . .
C25 C 0.6802(2) 0.4045(2) 0.56468(14) 0.0249(5) Uani 1 1 d . . . . .
H25A H 0.720317 0.344603 0.563661 0.030 Uiso 1 1 calc R U . . .
H25B H 0.711175 0.456553 0.531404 0.030 Uiso 1 1 calc R U . . .
C26 C 0.5420(2) 0.3522(2) 0.53416(15) 0.0304(6) Uani 1 1 d . . . . .
H26A H 0.502228 0.411515 0.533485 0.046 Uiso 1 1 calc R U . . .
H26B H 0.511025 0.300398 0.566881 0.046 Uiso 1 1 calc R U . . .
H26C H 0.526269 0.311826 0.483048 0.046 Uiso 1 1 calc R U . . .
C27 C 0.4527(2) 0.1926(2) 0.79151(13) 0.0213(5) Uani 1 1 d . . . . .
C28 C 0.2637(2) 0.1770(3) 0.82570(15) 0.0333(6) Uani 1 1 d . . . . .
H28A H 0.183638 0.126741 0.800444 0.040 Uiso 1 1 calc R U . . .
H28B H 0.254225 0.244096 0.854185 0.040 Uiso 1 1 calc R U . . .
C29 C 0.3371(2) 0.1165(3) 0.87779(15) 0.0316(6) Uani 1 1 d . . . . .
H29A H 0.344781 0.144154 0.931471 0.038 Uiso 1 1 calc R U . . .
H29B H 0.299772 0.034821 0.867677 0.038 Uiso 1 1 calc R U . . .
C30 C 0.5648(2) 0.1568(2) 0.91480(13) 0.0276(5) Uani 1 1 d . . . . .
C31 C 0.6272(2) 0.2654(3) 0.95746(14) 0.0338(6) Uani 1 1 d . . . . .
C32 C 0.7288(2) 0.2743(3) 1.01556(16) 0.0426(8) Uani 1 1 d . . . . .
H32 H 0.770958 0.344791 1.045171 0.051 Uiso 1 1 calc R U . . .
C33 C 0.7677(2) 0.1803(3) 1.02983(16) 0.0452(8) Uani 1 1 d . . . . .
H33 H 0.836319 0.188216 1.068583 0.054 Uiso 1 1 calc R U . . .
C34 C 0.7063(2) 0.0747(3) 0.98740(15) 0.0394(7) Uani 1 1 d . . . . .
H34 H 0.734776 0.012400 0.997113 0.047 Uiso 1 1 calc R U . . .
C35 C 0.6009(2) 0.0601(3) 0.92956(14) 0.0311(6) Uani 1 1 d . . . . .
C36 C 0.5317(2) -0.0561(3) 0.88491(15) 0.0335(6) Uani 1 1 d . . . . .
H36A H 0.476104 -0.047249 0.839791 0.040 Uiso 1 1 calc R U . . .
H36B H 0.482875 -0.098039 0.916345 0.040 Uiso 1 1 calc R U . . .
C37 C 0.6119(3) -0.1263(3) 0.85940(19) 0.0502(8) Uani 1 1 d . . . . .
H37A H 0.561168 -0.197027 0.829035 0.075 Uiso 1 1 calc R U . . .
H37B H 0.662582 -0.141151 0.903744 0.075 Uiso 1 1 calc R U . . .
H37C H 0.662344 -0.084767 0.829382 0.075 Uiso 1 1 calc R U . . .
C38 C 0.5858(2) 0.3680(3) 0.93808(17) 0.0411(7) Uani 1 1 d . . . . .
H38A H 0.498249 0.349107 0.933223 0.049 Uiso 1 1 calc R U . . .
H38B H 0.601076 0.381885 0.888239 0.049 Uiso 1 1 calc R U . . .
C39 C 0.6449(3) 0.4789(3) 0.9948(2) 0.0549(10) Uani 1 1 d . . . . .
H39A H 0.731425 0.501010 0.998760 0.082 Uiso 1 1 calc R U . . .
H39B H 0.628826 0.467675 1.044269 0.082 Uiso 1 1 calc R U . . .
H39C H 0.611431 0.537674 0.976905 0.082 Uiso 1 1 calc R U . . .
C40 C 0.2925(2) 0.2430(2) 0.70095(14) 0.0230(5) Uani 1 1 d . . . . .
C41 C 0.3135(2) 0.3593(2) 0.69745(18) 0.0339(6) Uani 1 1 d . . . . .
C42 C 0.2625(3) 0.3906(3) 0.6297(2) 0.0434(7) Uani 1 1 d . . . . .
H42 H 0.274703 0.467387 0.626113 0.052 Uiso 1 1 calc R U . . .
C43 C 0.1941(3) 0.3100(3) 0.56777(18) 0.0394(7) Uani 1 1 d . . . . .
H43 H 0.160814 0.332708 0.522731 0.047 Uiso 1 1 calc R U . . .
C44 C 0.1743(2) 0.1953(2) 0.57188(15) 0.0293(5) Uani 1 1 d . . . . .
H44 H 0.128245 0.141803 0.529392 0.035 Uiso 1 1 calc R U . . .
C45 C 0.2223(2) 0.1590(2) 0.63866(13) 0.0225(5) Uani 1 1 d . . . . .
C46 C 0.2012(2) 0.0351(2) 0.64657(14) 0.0265(5) Uani 1 1 d . . . . .
H46A H 0.155921 0.019700 0.686134 0.032 Uiso 1 1 calc R U . . .
H46B H 0.279817 0.021586 0.663945 0.032 Uiso 1 1 calc R U . . .
C47 C 0.1329(2) -0.0490(2) 0.57404(16) 0.0351(6) Uani 1 1 d . . . . .
H47A H 0.054056 -0.037826 0.556665 0.053 Uiso 1 1 calc R U . . .
H47B H 0.123137 -0.125217 0.584760 0.053 Uiso 1 1 calc R U . . .
H47C H 0.178325 -0.036992 0.534892 0.053 Uiso 1 1 calc R U . . .
C1_1 C 0.2541(3) 0.7518(3) 0.69194(19) 0.0433(7) Uani 1 1 d . . . . .
H1_1 H 0.332838 0.794470 0.716956 0.052 Uiso 1 1 calc R U . . .
C2_1 C 0.1579(4) 0.7463(3) 0.72854(18) 0.0485(8) Uani 1 1 d . . . . .
H2_1 H 0.171972 0.784873 0.778080 0.058 Uiso 1 1 calc R U . . .
C3_1 C 0.0409(3) 0.6825(2) 0.6903(2) 0.0430(7) Uani 1 1 d . . . . .
H3_1 H -0.023719 0.677436 0.714396 0.052 Uiso 1 1 calc R U . . .
C4_1 C 0.0205(3) 0.6273(2) 0.61723(18) 0.0389(7) Uani 1 1 d . . . . .
H4_1 H -0.058317 0.585885 0.591523 0.047 Uiso 1 1 calc R U . . .
C5_1 C 0.1153(3) 0.6322(2) 0.58126(17) 0.0386(7) Uani 1 1 d . . . . .
H5_1 H 0.100587 0.593729 0.531620 0.046 Uiso 1 1 calc R U . . .
C6_1 C 0.2322(3) 0.6942(2) 0.61897(18) 0.0371(6) Uani 1 1 d . . . . .
H6_1 H 0.296442 0.697048 0.594799 0.045 Uiso 1 1 calc R U . . .
C1_2 C 0.3927(11) 0.4386(9) 0.7762(5) 0.0298(18) Uani 0.522(9) 1 d . U P A 1
H1A_2 H 0.363731 0.407302 0.818806 0.036 Uiso 0.522(9) 1 calc R U P A 1
H1AB_2 H 0.477234 0.438518 0.781990 0.036 Uiso 0.522(9) 1 calc R U P A 1
C2_2 C 0.3851(6) 0.5602(5) 0.7791(3) 0.0397(17) Uani 0.522(9) 1 d . U P A 1
H2A_2 H 0.417689 0.592860 0.738633 0.059 Uiso 0.522(9) 1 calc R U P A 1
H2B_2 H 0.431539 0.604097 0.827740 0.059 Uiso 0.522(9) 1 calc R U P A 1
H2C_2 H 0.301464 0.560610 0.772741 0.059 Uiso 0.522(9) 1 calc R U P A 1
C1_21 C 0.3871(12) 0.4571(11) 0.7521(7) 0.035(2) Uani 0.478(9) 1 d . U P A 2
H1A_21 H 0.432012 0.512829 0.726006 0.042 Uiso 0.478(9) 1 calc R U P A 2
H1AB_21 H 0.445545 0.434951 0.789258 0.042 Uiso 0.478(9) 1 calc R U P A 2
C2_21 C 0.3066(6) 0.5100(6) 0.7936(4) 0.0418(19) Uani 0.478(9) 1 d . U P A 2
H2A_21 H 0.250189 0.533628 0.756946 0.063 Uiso 0.478(9) 1 calc R U P A 2
H2B_21 H 0.356989 0.574716 0.830440 0.063 Uiso 0.478(9) 1 calc R U P A 2
H2C_21 H 0.262278 0.454762 0.819484 0.063 Uiso 0.478(9) 1 calc R U P A 2
H1 H 0.502(2) -0.028(2) 0.7150(15) 0.022(7) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.871(2) . ?
Si1 B1 2.005(3) . ?
Si1 B2 2.030(3) . ?
Si1 H1 1.40(3) . ?
C1 C2 1.400(3) . ?
C1 C3 1.408(3) 2_656 ?
N1 C4 1.359(3) . ?
N1 C7 1.438(3) . ?
N1 C5 1.462(3) . ?
B1 C4 1.537(3) . ?
B1 B2 1.737(3) . ?
B1 H666 1.09(3) . ?
B2 C27 1.533(3) . ?
B2 H777 1.08(3) . ?
N2 C4 1.368(3) . ?
N2 C17 1.445(3) . ?
N2 C6 1.482(3) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9300 . ?
N4 C27 1.361(3) . ?
N4 C30 1.438(3) . ?
N4 C29 1.472(3) . ?
N3 C27 1.367(3) . ?
N3 C40 1.420(3) . ?
N3 C28 1.464(3) . ?
C3 H3 0.9300 . ?
C6 C5 1.516(3) . ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5AB 0.9700 . ?
C8 C9 1.397(3) . ?
C8 C7 1.403(3) . ?
C8 C15 1.507(3) . ?
C7 C12 1.396(3) . ?
C9 C10 1.378(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.510(3) . ?
C13 C14 1.525(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.517(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.397(3) . ?
C17 C22 1.408(3) . ?
C18 C19 1.398(3) . ?
C18 C25 1.508(3) . ?
C19 C20 1.376(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.510(3) . ?
C23 C24 1.521(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.537(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 C29 1.524(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C35 1.394(4) . ?
C30 C31 1.408(4) . ?
C31 C32 1.391(4) . ?
C31 C38 1.512(5) . ?
C32 C33 1.377(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.377(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.406(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.507(4) . ?
C36 C37 1.525(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.532(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.400(4) . ?
C40 C45 1.404(3) . ?
C41 C42 1.385(4) . ?
C41 C1_21 1.435(13) . ?
C41 C1_2 1.601(11) . ?
C42 C43 1.375(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.383(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.390(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.508(3) . ?
C46 C47 1.520(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C1_1 C6_1 1.371(4) . ?
C1_1 C2_1 1.395(5) . ?
C1_1 H1_1 0.9300 . ?
C2_1 C3_1 1.388(5) . ?
C2_1 H2_1 0.9300 . ?
C3_1 C4_1 1.364(5) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.374(4) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.379(4) . ?
C5_1 H5_1 0.9300 . ?
C6_1 H6_1 0.9300 . ?
C1_2 C2_2 1.519(13) . ?
C1_2 H1A_2 0.9700 . ?
C1_2 H1AB_2 0.9700 . ?
C2_2 H2A_2 0.9600 . ?
C2_2 H2B_2 0.9600 . ?
C2_2 H2C_2 0.9600 . ?
C1_21 C2_21 1.530(15) . ?
C1_21 H1A_21 0.9700 . ?
C1_21 H1AB_21 0.9700 . ?
C2_21 H2A_21 0.9600 . ?
C2_21 H2B_21 0.9600 . ?
C2_21 H2C_21 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 B1 132.59(10) . . ?
C1 Si1 B2 125.16(11) . . ?
B1 Si1 B2 51.00(10) . . ?
C1 Si1 H1 106.5(11) . . ?
B1 Si1 H1 114.6(11) . . ?
B2 Si1 H1 117.9(11) . . ?
C2 C1 C3 115.8(2) . 2_656 ?
C2 C1 Si1 124.68(17) . . ?
C3 C1 Si1 119.44(17) 2_656 . ?
C4 N1 C7 125.81(18) . . ?
C4 N1 C5 113.62(19) . . ?
C7 N1 C5 120.33(18) . . ?
C4 B1 B2 122.9(2) . . ?
C4 B1 Si1 114.86(16) . . ?
B2 B1 Si1 65.25(12) . . ?
C4 B1 H666 111.8(15) . . ?
B2 B1 H666 123.5(15) . . ?
Si1 B1 H666 104.6(15) . . ?
C27 B2 B1 123.6(2) . . ?
C27 B2 Si1 106.07(17) . . ?
B1 B2 Si1 63.75(12) . . ?
C27 B2 H777 113.8(14) . . ?
B1 B2 H777 122.1(14) . . ?
Si1 B2 H777 107.9(14) . . ?
C4 N2 C17 125.78(18) . . ?
C4 N2 C6 111.41(18) . . ?
C17 N2 C6 118.15(18) . . ?
C3 C2 C1 122.1(2) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C27 N4 C30 125.49(19) . . ?
C27 N4 C29 112.39(19) . . ?
C30 N4 C29 119.08(19) . . ?
N1 C4 N2 107.77(18) . . ?
N1 C4 B1 123.2(2) . . ?
N2 C4 B1 129.0(2) . . ?
C27 N3 C40 125.45(19) . . ?
C27 N3 C28 113.1(2) . . ?
C40 N3 C28 121.38(19) . . ?
C2 C3 C1 122.1(2) . 2_656 ?
C2 C3 H3 119.0 . . ?
C1 C3 H3 119.0 2_656 . ?
N2 C6 C5 104.00(18) . . ?
N2 C6 H6A 111.0 . . ?
C5 C6 H6A 111.0 . . ?
N2 C6 H6AB 111.0 . . ?
C5 C6 H6AB 111.0 . . ?
H6A C6 H6AB 109.0 . . ?
N1 C5 C6 102.83(18) . . ?
N1 C5 H5A 111.2 . . ?
C6 C5 H5A 111.2 . . ?
N1 C5 H5AB 111.2 . . ?
C6 C5 H5AB 111.2 . . ?
H5A C5 H5AB 109.1 . . ?
C9 C8 C7 117.7(2) . . ?
C9 C8 C15 121.8(2) . . ?
C7 C8 C15 120.5(2) . . ?
C12 C7 C8 122.4(2) . . ?
C12 C7 N1 118.8(2) . . ?
C8 C7 N1 118.7(2) . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 121.0(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 117.6(2) . . ?
C7 C12 C13 121.9(2) . . ?
C11 C12 C13 120.5(2) . . ?
C12 C13 C14 114.9(2) . . ?
C12 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 C16 116.2(2) . . ?
C8 C15 H15A 108.2 . . ?
C16 C15 H15A 108.2 . . ?
C8 C15 H15B 108.2 . . ?
C16 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 120.5(2) . . ?
C18 C17 N2 119.7(2) . . ?
C22 C17 N2 119.7(2) . . ?
C17 C18 C19 118.7(2) . . ?
C17 C18 C25 123.6(2) . . ?
C19 C18 C25 117.6(2) . . ?
C20 C19 C18 121.5(2) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 119.3(2) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 121.6(2) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 118.5(2) . . ?
C21 C22 C23 117.9(2) . . ?
C17 C22 C23 123.5(2) . . ?
C22 C23 C24 112.8(2) . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 C26 111.8(2) . . ?
C18 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C18 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 N3 107.11(19) . . ?
N4 C27 B2 128.9(2) . . ?
N3 C27 B2 124.0(2) . . ?
N3 C28 C29 102.42(19) . . ?
N3 C28 H28A 111.3 . . ?
C29 C28 H28A 111.3 . . ?
N3 C28 H28B 111.3 . . ?
C29 C28 H28B 111.3 . . ?
H28A C28 H28B 109.2 . . ?
N4 C29 C28 102.9(2) . . ?
N4 C29 H29A 111.2 . . ?
C28 C29 H29A 111.2 . . ?
N4 C29 H29B 111.2 . . ?
C28 C29 H29B 111.2 . . ?
H29A C29 H29B 109.1 . . ?
C35 C30 C31 122.3(2) . . ?
C35 C30 N4 119.6(2) . . ?
C31 C30 N4 118.0(2) . . ?
C32 C31 C30 117.7(3) . . ?
C32 C31 C38 122.1(3) . . ?
C30 C31 C38 120.2(2) . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 120.7(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 117.6(3) . . ?
C30 C35 C36 121.9(2) . . ?
C34 C35 C36 120.6(3) . . ?
C35 C36 C37 114.5(2) . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
C37 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C38 C39 116.8(3) . . ?
C31 C38 H38A 108.1 . . ?
C39 C38 H38A 108.1 . . ?
C31 C38 H38B 108.1 . . ?
C39 C38 H38B 108.1 . . ?
H38A C38 H38B 107.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 122.1(2) . . ?
C41 C40 N3 119.6(2) . . ?
C45 C40 N3 118.3(2) . . ?
C42 C41 C40 117.9(3) . . ?
C42 C41 C1_21 111.2(5) . . ?
C40 C41 C1_21 130.8(5) . . ?
C42 C41 C1_2 129.0(4) . . ?
C40 C41 C1_2 113.1(4) . . ?
C43 C42 C41 121.0(3) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 120.5(3) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C45 120.9(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C40 117.5(2) . . ?
C44 C45 C46 122.9(2) . . ?
C40 C45 C46 119.6(2) . . ?
C45 C46 C47 115.5(2) . . ?
C45 C46 H46A 108.4 . . ?
C47 C46 H46A 108.4 . . ?
C45 C46 H46B 108.4 . . ?
C47 C46 H46B 108.4 . . ?
H46A C46 H46B 107.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C6_1 C1_1 C2_1 119.8(3) . . ?
C6_1 C1_1 H1_1 120.1 . . ?
C2_1 C1_1 H1_1 120.1 . . ?
C3_1 C2_1 C1_1 119.3(3) . . ?
C3_1 C2_1 H2_1 120.3 . . ?
C1_1 C2_1 H2_1 120.3 . . ?
C4_1 C3_1 C2_1 120.0(3) . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 120.7(3) . . ?
C3_1 C4_1 H4_1 119.6 . . ?
C5_1 C4_1 H4_1 119.6 . . ?
C4_1 C5_1 C6_1 119.8(3) . . ?
C4_1 C5_1 H5_1 120.1 . . ?
C6_1 C5_1 H5_1 120.1 . . ?
C1_1 C6_1 C5_1 120.3(3) . . ?
C1_1 C6_1 H6_1 119.9 . . ?
C5_1 C6_1 H6_1 119.9 . . ?
C2_2 C1_2 C41 112.2(6) . . ?
C2_2 C1_2 H1A_2 109.2 . . ?
C41 C1_2 H1A_2 109.2 . . ?
C2_2 C1_2 H1AB_2 109.2 . . ?
C41 C1_2 H1AB_2 109.2 . . ?
H1A_2 C1_2 H1AB_2 107.9 . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C41 C1_21 C2_21 110.3(9) . . ?
C41 C1_21 H1A_21 109.6 . . ?
C2_21 C1_21 H1A_21 109.6 . . ?
C41 C1_21 H1AB_21 109.6 . . ?
C2_21 C1_21 H1AB_21 109.6 . . ?
H1A_21 C1_21 H1AB_21 108.1 . . ?
C1_21 C2_21 H2A_21 109.5 . . ?
C1_21 C2_21 H2B_21 109.5 . . ?
H2A_21 C2_21 H2B_21 109.5 . . ?
C1_21 C2_21 H2C_21 109.5 . . ?
H2A_21 C2_21 H2C_21 109.5 . . ?
H2B_21 C2_21 H2C_21 109.5 . . ?

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
B1 Si1 C1 C2 -5.5(3) . . . . ?
B2 Si1 C1 C2 61.0(2) . . . . ?
B1 Si1 C1 C3 171.67(17) . . . 2_656 ?
B2 Si1 C1 C3 -121.80(19) . . . 2_656 ?
C4 B1 B2 C27 -162.9(2) . . . . ?
Si1 B1 B2 C27 92.5(2) . . . . ?
C4 B1 B2 Si1 104.7(2) . . . . ?
C3 C1 C2 C3 -0.1(4) 2_656 . . . ?
Si1 C1 C2 C3 177.18(18) . . . . ?
C7 N1 C4 N2 -175.5(2) . . . . ?
C5 N1 C4 N2 -1.1(3) . . . . ?
C7 N1 C4 B1 3.9(3) . . . . ?
C5 N1 C4 B1 178.3(2) . . . . ?
C17 N2 C4 N1 -150.4(2) . . . . ?
C6 N2 C4 N1 4.8(3) . . . . ?
C17 N2 C4 B1 30.3(3) . . . . ?
C6 N2 C4 B1 -174.6(2) . . . . ?
B2 B1 C4 N1 -169.7(2) . . . . ?
Si1 B1 C4 N1 -94.1(2) . . . . ?
B2 B1 C4 N2 9.6(4) . . . . ?
Si1 B1 C4 N2 85.1(3) . . . . ?
C1 C2 C3 C1 0.1(4) . . . 2_656 ?
C4 N2 C6 C5 -6.3(3) . . . . ?
C17 N2 C6 C5 150.9(2) . . . . ?
C4 N1 C5 C6 -2.8(3) . . . . ?
C7 N1 C5 C6 172.0(2) . . . . ?
N2 C6 C5 N1 5.1(3) . . . . ?
C9 C8 C7 C12 0.1(3) . . . . ?
C15 C8 C7 C12 -178.9(2) . . . . ?
C9 C8 C7 N1 -176.52(19) . . . . ?
C15 C8 C7 N1 4.5(3) . . . . ?
C4 N1 C7 C12 92.9(3) . . . . ?
C5 N1 C7 C12 -81.2(3) . . . . ?
C4 N1 C7 C8 -90.4(3) . . . . ?
C5 N1 C7 C8 95.5(3) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C15 C8 C9 C10 179.1(2) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C8 C7 C12 C11 -0.3(3) . . . . ?
N1 C7 C12 C11 176.3(2) . . . . ?
C8 C7 C12 C13 179.4(2) . . . . ?
N1 C7 C12 C13 -4.0(3) . . . . ?
C10 C11 C12 C7 0.3(4) . . . . ?
C10 C11 C12 C13 -179.4(2) . . . . ?
C7 C12 C13 C14 -144.5(2) . . . . ?
C11 C12 C13 C14 35.2(3) . . . . ?
C9 C8 C15 C16 14.9(3) . . . . ?
C7 C8 C15 C16 -166.2(2) . . . . ?
C4 N2 C17 C18 -130.5(2) . . . . ?
C6 N2 C17 C18 75.9(3) . . . . ?
C4 N2 C17 C22 54.6(3) . . . . ?
C6 N2 C17 C22 -99.0(3) . . . . ?
C22 C17 C18 C19 1.2(3) . . . . ?
N2 C17 C18 C19 -173.6(2) . . . . ?
C22 C17 C18 C25 -176.8(2) . . . . ?
N2 C17 C18 C25 8.3(3) . . . . ?
C17 C18 C19 C20 -1.8(4) . . . . ?
C25 C18 C19 C20 176.4(2) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C19 C20 C21 C22 1.3(4) . . . . ?
C20 C21 C22 C17 -1.8(4) . . . . ?
C20 C21 C22 C23 175.6(2) . . . . ?
C18 C17 C22 C21 0.5(3) . . . . ?
N2 C17 C22 C21 175.3(2) . . . . ?
C18 C17 C22 C23 -176.7(2) . . . . ?
N2 C17 C22 C23 -1.9(3) . . . . ?
C21 C22 C23 C24 -89.8(3) . . . . ?
C17 C22 C23 C24 87.4(3) . . . . ?
C17 C18 C25 C26 110.9(3) . . . . ?
C19 C18 C25 C26 -67.1(3) . . . . ?
C30 N4 C27 N3 -153.8(2) . . . . ?
C29 N4 C27 N3 6.2(3) . . . . ?
C30 N4 C27 B2 27.7(4) . . . . ?
C29 N4 C27 B2 -172.4(2) . . . . ?
C40 N3 C27 N4 -173.2(2) . . . . ?
C28 N3 C27 N4 3.8(3) . . . . ?
C40 N3 C27 B2 5.5(4) . . . . ?
C28 N3 C27 B2 -177.6(2) . . . . ?
B1 B2 C27 N4 6.8(4) . . . . ?
Si1 B2 C27 N4 75.7(3) . . . . ?
B1 B2 C27 N3 -171.5(2) . . . . ?
Si1 B2 C27 N3 -102.6(2) . . . . ?
C27 N3 C28 C29 -11.4(3) . . . . ?
C40 N3 C28 C29 165.7(2) . . . . ?
C27 N4 C29 C28 -12.9(3) . . . . ?
C30 N4 C29 C28 148.5(2) . . . . ?
N3 C28 C29 N4 13.6(3) . . . . ?
C27 N4 C30 C35 -116.8(3) . . . . ?
C29 N4 C30 C35 84.5(3) . . . . ?
C27 N4 C30 C31 66.6(3) . . . . ?
C29 N4 C30 C31 -92.1(3) . . . . ?
C35 C30 C31 C32 0.6(4) . . . . ?
N4 C30 C31 C32 177.1(2) . . . . ?
C35 C30 C31 C38 178.7(2) . . . . ?
N4 C30 C31 C38 -4.7(3) . . . . ?
C30 C31 C32 C33 1.0(4) . . . . ?
C38 C31 C32 C33 -177.1(3) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C32 C33 C34 C35 -1.3(4) . . . . ?
C31 C30 C35 C34 -2.4(3) . . . . ?
N4 C30 C35 C34 -178.9(2) . . . . ?
C31 C30 C35 C36 178.4(2) . . . . ?
N4 C30 C35 C36 1.9(3) . . . . ?
C33 C34 C35 C30 2.8(4) . . . . ?
C33 C34 C35 C36 -178.1(2) . . . . ?
C30 C35 C36 C37 135.4(3) . . . . ?
C34 C35 C36 C37 -43.7(3) . . . . ?
C32 C31 C38 C39 -11.5(4) . . . . ?
C30 C31 C38 C39 170.4(2) . . . . ?
C27 N3 C40 C41 -87.8(3) . . . . ?
C28 N3 C40 C41 95.5(3) . . . . ?
C27 N3 C40 C45 94.7(3) . . . . ?
C28 N3 C40 C45 -82.0(3) . . . . ?
C45 C40 C41 C42 0.0(4) . . . . ?
N3 C40 C41 C42 -177.4(2) . . . . ?
C45 C40 C41 C1_21 -176.0(8) . . . . ?
N3 C40 C41 C1_21 6.6(8) . . . . ?
C45 C40 C41 C1_2 178.3(5) . . . . ?
N3 C40 C41 C1_2 0.9(6) . . . . ?
C40 C41 C42 C43 -0.4(4) . . . . ?
C1_21 C41 C42 C43 176.3(6) . . . . ?
C1_2 C41 C42 C43 -178.4(6) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C43 C44 C45 0.4(4) . . . . ?
C43 C44 C45 C40 -0.8(4) . . . . ?
C43 C44 C45 C46 178.7(2) . . . . ?
C41 C40 C45 C44 0.6(3) . . . . ?
N3 C40 C45 C44 178.1(2) . . . . ?
C41 C40 C45 C46 -178.9(2) . . . . ?
N3 C40 C45 C46 -1.5(3) . . . . ?
C44 C45 C46 C47 5.3(3) . . . . ?
C40 C45 C46 C47 -175.2(2) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.2(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.8(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.2(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.5(4) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.9(4) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.5(4) . . . . ?
C42 C41 C1_2 C2_2 13.9(11) . . . . ?
C40 C41 C1_2 C2_2 -164.2(6) . . . . ?
C42 C41 C1_21 C2_21 81.5(8) . . . . ?
C40 C41 C1_21 C2_21 -102.3(8) . . . . ?

_refine_diff_density_max         0.581
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.055



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

data_KR998_ToBr2_twin1_hklf4_a
_database_code_depnum_ccdc_archive 'CCDC 2301097'
loop_
_audit_author_name
_audit_author_address
'Tobias Brueckner'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.2y (K.Radacki, 2005-21)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H72 B2 N4 Si'
_chemical_formula_sum            'C54 H72 B2 N4 Si'
_chemical_formula_weight         826.86

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           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   24.18452(19)
_cell_length_b                   11.44862(12)
_cell_length_c                   68.9173(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.4985(8)
_cell_angle_gamma                90
_cell_volume                     19081.1(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25300
_cell_measurement_theta_min      3.6860
_cell_measurement_theta_max      77.1550


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             7168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    0.725
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019) Empirical 
absorption correction using spherical harmonics, implemented in SCALE3 
ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0217
0 -1 -1 0.0942
0 1 1 0.0659
0 0 -1 0.0121
0 0 1 0.0121
-1 0 1 0.0544
-1 0 -2 0.0506

_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                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω      0.00  38.00   0.38    6.99    --   47.70 -66.00  16.00  100
   2  ω     36.00  78.18   0.38   27.96    --  107.75 -66.00  16.00  111
   3  ω     59.00  92.06   0.38   27.96    --  107.75 -77.00  60.00   87
   4  ω     37.00  81.08   0.38   27.96    --  107.75 -94.00   0.00  116
   5  ω     37.00  66.26   0.38   27.96    --  107.75 -61.00 -60.00   77
   6  ω     36.00  62.22   0.38   27.96    --  107.75 -61.00-120.00   69
   7  ω     35.00  60.08   0.38   27.96    --  107.75 -61.00-150.00   66
   8  ω     52.00 103.30   0.38   27.96    --  107.75 -94.00-180.00  135
   9  ω     80.00 105.08   0.38   27.96    --  107.75 -77.00-180.00   66
  10  ω     95.00 140.22   0.38   27.96    --  107.75  15.00-120.00  119
  11  ω    150.00 176.22   0.38   27.96    --  107.75  15.00-120.00   69
  12  ω    118.00 177.28   0.38   27.96    --  107.75  77.00-120.00  156
  13  ω    145.00 170.08   0.38   27.96    --  107.75 125.00-180.00   66
  14  ω     95.00 121.22   0.38   27.96    --  107.75 125.00-180.00   69
  15  ω     86.00 112.22   0.38   27.96    --  107.75  77.00-120.00   69
  16  ω    101.00 155.72   0.38   27.96    --  107.75  45.00  60.00  144
  17  ω    122.00 157.34   0.38   27.96    --  107.75  45.00  90.00   93
  18  ω     90.00 173.22   0.38   27.96    --  107.75  66.00 151.00  219
  19  ω     39.00  69.78   0.38   27.96    --  107.75 -61.00  90.00   81
  20  ω     35.00  69.20   0.38   27.96    --  107.75 -61.00  60.00   90
  21  ω     38.00  64.22   0.38   27.96    --  107.75 -61.00 -90.00   69
  22  ω     35.00  75.28   0.38   27.96    --  107.75 -77.00-180.00  106
  23  ω     36.00  86.16   0.38   27.96    --  107.75-125.00-180.00  132
  24  ω    -66.00  24.06   0.38    6.99    --  -47.70  66.00 151.00  237
  25  ω     30.00  84.34   0.38    6.99    --   47.70  66.00 151.00  143
  26  ω    -46.00 -19.78   0.38   27.96    --  -86.25  61.00 -60.00   69
  27  ω    -49.00 -19.74   0.38   27.96    --  -86.25  45.00-150.00   77
  28  ω   -119.00 -29.70   0.38    6.99    --  -47.70 -66.00  16.00  235
  29  ω    -71.00 -45.92   0.38   27.96    --  -86.25  66.00 151.00   66
  30  ω   -138.00-112.92   0.38   27.96    --  -86.25 -66.00  16.00   66
  31  ω   -118.00 -73.92   0.38    6.99    --  -47.70-125.00 -90.00  116
  32  ω   -117.00 -77.86   0.38    6.99    --  -47.70-125.00-180.00  103

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix 6000'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            79651
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -86
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_theta_min         2.565
_diffrn_reflns_theta_max         77.504
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             19783
_reflns_number_gt                17084
_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 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_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)'

_twin_formation_mechanism        gt
_twin_dimensionality             triperiodic
_twin_morphology                 polysynthetic
_twin_special_details            
;
Component 2 rotated by 136.7997° around [0.49 0.04 -0.87] (reciprocal) or 
[0.91 0.36 -0.20] (direct).
Only hklf4 used (Rint higher than 90% and F2/σ < 1 for the second domain 
reflections).
;
_oxdiff_twin_items               2
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 0.8874 71599 8200 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.1126 0 8200 nmt 0.4962 1.2497 -0.2245 -0.0603 -0.6943 -0.1199 -2.4747
2.6095 -0.2630

_refine_special_details          
;
One of ethyl-groups of o,o-diethylphenyl ligand was rotationally disordered. 
Uij parameters of all atoms belonging to disordered residues (6 and 106) were 
restraint with similarity restrain SIMU and rigid body restrain RIGU. The 
distances of C1 atoms to phenyl ligand were restraint to the same value using 
SADI command.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+36.4586P] 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         19783
_refine_ls_number_parameters     1139
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1427
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.64315(8) 0.92064(17) 0.42444(3) 0.0180(4) Uani 1 1 d . . . . .
H1_1 H 0.609192 0.912125 0.432497 0.022 Uiso 1 1 calc R U . . .
B2_1 B 0.69534(8) 0.89431(17) 0.44141(3) 0.0179(4) Uani 1 1 d . . . . .
N3_1 N 0.68844(6) 0.93048(13) 0.46096(2) 0.0195(3) Uani 1 1 d . . . . .
C4_1 C 0.72164(8) 0.88281(18) 0.47711(3) 0.0234(4) Uani 1 1 d . . . . .
H4A_1 H 0.698529 0.876363 0.488853 0.028 Uiso 1 1 calc R U . . .
H4AB_1 H 0.752860 0.936013 0.480074 0.028 Uiso 1 1 calc R U . . .
C5_1 C 0.74357(7) 0.76364(17) 0.47166(3) 0.0221(4) Uani 1 1 d . . . . .
H5A_1 H 0.765490 0.731698 0.482633 0.027 Uiso 1 1 calc R U . . .
H5AB_1 H 0.712111 0.710159 0.469201 0.027 Uiso 1 1 calc R U . . .
N6_1 N 0.77794(6) 0.76856(13) 0.45451(2) 0.0191(3) Uani 1 1 d . . . . .
C7_1 C 0.75370(7) 0.82772(15) 0.43747(3) 0.0178(3) Uani 1 1 d . . . . .
H7_1 H 0.780265 0.892181 0.434558 0.021 Uiso 1 1 calc R U . . .
Si1_2 Si 0.63357(2) 1.08563(4) 0.41345(2) 0.01976(11) Uani 1 1 d . . . . .
C2_2 C 0.57761(8) 1.16406(18) 0.42738(3) 0.0274(4) Uani 1 1 d . . . . .
H2A_2 H 0.573308 1.243523 0.422304 0.041 Uiso 1 1 calc R U . . .
H2B_2 H 0.587939 1.167546 0.441151 0.041 Uiso 1 1 calc R U . . .
H2C_2 H 0.542610 1.121706 0.425906 0.041 Uiso 1 1 calc R U . . .
C3_2 C 0.61049(9) 1.09592(18) 0.38721(3) 0.0290(4) Uani 1 1 d . . . . .
H3A_2 H 0.642208 1.082461 0.378741 0.044 Uiso 1 1 calc R U . . .
H3B_2 H 0.595224 1.173809 0.384691 0.044 Uiso 1 1 calc R U . . .
H3C_2 H 0.582072 1.036814 0.384592 0.044 Uiso 1 1 calc R U . . .
C1_3 C 0.69551(8) 1.18761(17) 0.41401(3) 0.0264(4) Uani 1 1 d . . . . .
C2_3 C 0.68827(10) 1.3079(2) 0.41227(6) 0.0589(9) Uani 1 1 d . . . . .
H2_3 H 0.651850 1.338045 0.410859 0.071 Uiso 1 1 calc R U . . .
C3_3 C 0.73246(11) 1.3853(2) 0.41252(6) 0.0722(11) Uani 1 1 d . . . . .
H3_3 H 0.726000 1.466722 0.411129 0.087 Uiso 1 1 calc R U . . .
C4_3 C 0.78622(9) 1.3438(2) 0.41480(4) 0.0427(6) Uani 1 1 d . . . . .
H4_3 H 0.816533 1.396432 0.415599 0.051 Uiso 1 1 calc R U . . .
C5_3 C 0.79458(8) 1.22514(18) 0.41588(3) 0.0282(4) Uani 1 1 d . . . . .
H5_3 H 0.831108 1.195230 0.417027 0.034 Uiso 1 1 calc R U . . .
C6_3 C 0.74987(8) 1.14855(17) 0.41531(3) 0.0244(4) Uani 1 1 d . . . . .
H6_3 H 0.756729 1.066896 0.415819 0.029 Uiso 1 1 calc R U . . .
C1_4 C 0.64882(7) 1.01459(16) 0.46797(3) 0.0203(4) Uani 1 1 d . . . . .
C2_4 C 0.59553(7) 0.97834(17) 0.47323(3) 0.0214(4) Uani 1 1 d . . . . .
C3_4 C 0.55928(8) 1.06107(18) 0.48079(3) 0.0243(4) Uani 1 1 d . . . . .
H3_4 H 0.522641 1.038416 0.483922 0.029 Uiso 1 1 calc R U . . .
C4_4 C 0.57561(8) 1.17531(18) 0.48381(3) 0.0267(4) Uani 1 1 d . . . . .
H4_4 H 0.550460 1.230297 0.489089 0.032 Uiso 1 1 calc R U . . .
C5_4 C 0.62883(8) 1.20936(17) 0.47911(3) 0.0267(4) Uani 1 1 d . . . . .
H5_4 H 0.640165 1.287600 0.481442 0.032 Uiso 1 1 calc R U . . .
C6_4 C 0.66602(8) 1.13040(17) 0.47099(3) 0.0245(4) Uani 1 1 d D . . . .
C1_5 C 0.57702(8) 0.85277(17) 0.47167(3) 0.0246(4) Uani 1 1 d . . . . .
H1A_5 H 0.603666 0.809118 0.463604 0.029 Uiso 1 1 calc R U . . .
H1AB_5 H 0.540553 0.849913 0.465046 0.029 Uiso 1 1 calc R U . . .
C2_5 C 0.57257(9) 0.79337(19) 0.49141(3) 0.0320(4) Uani 1 1 d . . . . .
H2A_5 H 0.559770 0.712826 0.489649 0.048 Uiso 1 1 calc R U . . .
H2B_5 H 0.546178 0.836111 0.499458 0.048 Uiso 1 1 calc R U . . .
H2C_5 H 0.608915 0.793040 0.497815 0.048 Uiso 1 1 calc R U . . .
C1_6 C 0.7254(3) 1.1615(11) 0.4663(3) 0.0336(16) Uani 0.598(6) 1 d D U P A 1
H1A_6 H 0.735694 1.120695 0.454196 0.040 Uiso 0.598(6) 1 calc R U P A 1
H1AB_6 H 0.749522 1.131110 0.476817 0.040 Uiso 0.598(6) 1 calc R U P A 1
C2_6 C 0.73730(16) 1.2913(3) 0.46378(7) 0.0402(11) Uani 0.598(6) 1 d . U P A 1
H2A_6 H 0.775889 1.301962 0.459934 0.060 Uiso 0.598(6) 1 calc R U P A 1
H2B_6 H 0.730890 1.332004 0.476074 0.060 Uiso 0.598(6) 1 calc R U P A 1
H2C_6 H 0.712793 1.323544 0.453728 0.060 Uiso 0.598(6) 1 calc R U P A 1
C1_106 C 0.7220(4) 1.1799(17) 0.4657(4) 0.034(2) Uani 0.402(6) 1 d D U P A 2
H1A_106 H 0.743094 1.119516 0.458608 0.040 Uiso 0.402(6) 1 calc R U P A 2
H1AB_106 H 0.716416 1.246849 0.456757 0.040 Uiso 0.402(6) 1 calc R U P A 2
C2_106 C 0.7542(3) 1.2183(6) 0.48219(10) 0.0474(16) Uani 0.402(6) 1 d . U P A 2
H2A_106 H 0.788153 1.256029 0.477708 0.071 Uiso 0.402(6) 1 calc R U P A 2
H2B_106 H 0.763737 1.150883 0.490310 0.071 Uiso 0.402(6) 1 calc R U P A 2
H2C_106 H 0.732591 1.274189 0.489784 0.071 Uiso 0.402(6) 1 calc R U P A 2
C1_7 C 0.83648(7) 0.76199(16) 0.45719(3) 0.0198(3) Uani 1 1 d . . . . .
C2_7 C 0.86003(8) 0.65231(16) 0.46174(3) 0.0225(4) Uani 1 1 d . . . . .
C3_7 C 0.91742(8) 0.63995(18) 0.46170(3) 0.0274(4) Uani 1 1 d . . . . .
H3_7 H 0.933224 0.566109 0.464714 0.033 Uiso 1 1 calc R U . . .
C4_7 C 0.95176(8) 0.7324(2) 0.45739(3) 0.0301(4) Uani 1 1 d . . . . .
H4_7 H 0.990570 0.721161 0.456488 0.036 Uiso 1 1 calc R U . . .
C5_7 C 0.92891(8) 0.84143(19) 0.45440(3) 0.0271(4) Uani 1 1 d . . . . .
H5_7 H 0.952561 0.905888 0.451922 0.033 Uiso 1 1 calc R U . . .
C6_7 C 0.87157(7) 0.85927(17) 0.45493(3) 0.0215(4) Uani 1 1 d . . . . .
C1_8 C 0.82578(9) 0.54562(17) 0.46663(3) 0.0283(4) Uani 1 1 d . . . . .
H1A_8 H 0.838297 0.478764 0.458685 0.034 Uiso 1 1 calc R U . . .
H1AB_8 H 0.786534 0.561048 0.463322 0.034 Uiso 1 1 calc R U . . .
C2_8 C 0.83056(10) 0.5136(2) 0.48817(3) 0.0387(5) Uani 1 1 d . . . . .
H2A_8 H 0.808083 0.444184 0.490761 0.058 Uiso 1 1 calc R U . . .
H2B_8 H 0.817349 0.578894 0.496068 0.058 Uiso 1 1 calc R U . . .
H2C_8 H 0.869295 0.497206 0.491452 0.058 Uiso 1 1 calc R U . . .
C1_9 C 0.85071(8) 0.98413(17) 0.45421(3) 0.0244(4) Uani 1 1 d . . . . .
H1A_9 H 0.810062 0.984092 0.455787 0.029 Uiso 1 1 calc R U . . .
H1AB_9 H 0.858921 1.017734 0.441314 0.029 Uiso 1 1 calc R U . . .
C2_9 C 0.87679(9) 1.06121(19) 0.46991(3) 0.0345(5) Uani 1 1 d . . . . .
H2A_9 H 0.917068 1.061255 0.468479 0.052 Uiso 1 1 calc R U . . .
H2B_9 H 0.867238 1.030645 0.482736 0.052 Uiso 1 1 calc R U . . .
H2C_9 H 0.862780 1.141167 0.468591 0.052 Uiso 1 1 calc R U . . .
C1_10 C 0.63384(7) 0.82198(15) 0.40838(3) 0.0176(3) Uani 1 1 d . . . . .
N2_10 N 0.66265(6) 0.80119(13) 0.39196(2) 0.0176(3) Uani 1 1 d . . . . .
C3_10 C 0.64635(7) 0.69076(16) 0.38254(3) 0.0218(4) Uani 1 1 d . . . . .
H3A_10 H 0.673235 0.627729 0.385401 0.026 Uiso 1 1 calc R U . . .
H3AB_10 H 0.642675 0.700162 0.368306 0.026 Uiso 1 1 calc R U . . .
C4_10 C 0.59058(7) 0.66641(17) 0.39185(3) 0.0238(4) Uani 1 1 d . . . . .
H4A_10 H 0.559608 0.687977 0.383073 0.029 Uiso 1 1 calc R U . . .
H4AB_10 H 0.586977 0.583230 0.395557 0.029 Uiso 1 1 calc R U . . .
N5_10 N 0.59266(6) 0.74240(13) 0.40901(2) 0.0197(3) Uani 1 1 d . . . . .
C1_11 C 0.71579(7) 0.84965(15) 0.38801(3) 0.0183(3) Uani 1 1 d . . . . .
C2_11 C 0.75934(7) 0.82869(15) 0.40112(3) 0.0175(3) Uani 1 1 d . . . . .
C3_11 C 0.81063(7) 0.87992(15) 0.39715(3) 0.0196(3) Uani 1 1 d . . . . .
H3_11 H 0.840559 0.869374 0.405994 0.024 Uiso 1 1 calc R U . . .
C4_11 C 0.81832(7) 0.94550(16) 0.38057(3) 0.0212(4) Uani 1 1 d . . . . .
H4_11 H 0.853143 0.981054 0.378263 0.025 Uiso 1 1 calc R U . . .
C5_11 C 0.77540(7) 0.95975(16) 0.36725(3) 0.0218(4) Uani 1 1 d . . . . .
H5_11 H 0.781496 1.003021 0.355702 0.026 Uiso 1 1 calc R U . . .
C6_11 C 0.72346(7) 0.91124(16) 0.37064(3) 0.0195(3) Uani 1 1 d . . . . .
C1_12 C 0.75385(7) 0.75021(15) 0.41876(3) 0.0178(3) Uani 1 1 d . . . . .
H1_12 H 0.717428 0.709128 0.417840 0.021 Uiso 1 1 calc R U . . .
C2_12 C 0.79981(7) 0.65755(16) 0.41826(3) 0.0214(4) Uani 1 1 d . . . . .
H2A_12 H 0.798785 0.617077 0.405731 0.032 Uiso 1 1 calc R U . . .
H2B_12 H 0.794119 0.600972 0.428725 0.032 Uiso 1 1 calc R U . . .
H2C_12 H 0.835830 0.695514 0.420002 0.032 Uiso 1 1 calc R U . . .
C1_13 C 0.67983(7) 0.92014(16) 0.35489(3) 0.0217(4) Uani 1 1 d . . . . .
H1A_13 H 0.677118 1.002126 0.350416 0.026 Uiso 1 1 calc R U . . .
H1AB_13 H 0.643517 0.897339 0.360223 0.026 Uiso 1 1 calc R U . . .
C2_13 C 0.69355(8) 0.84134(19) 0.33767(3) 0.0268(4) Uani 1 1 d . . . . .
H2A_13 H 0.664678 0.849067 0.327687 0.040 Uiso 1 1 calc R U . . .
H2B_13 H 0.695525 0.759954 0.342026 0.040 Uiso 1 1 calc R U . . .
H2C_13 H 0.729254 0.864519 0.332260 0.040 Uiso 1 1 calc R U . . .
C1_14 C 0.54940(7) 0.73003(16) 0.42308(3) 0.0202(4) Uani 1 1 d . . . . .
C2_14 C 0.55575(8) 0.64376(16) 0.43724(3) 0.0231(4) Uani 1 1 d . . . . .
C3_14 C 0.51140(8) 0.62322(18) 0.44955(3) 0.0265(4) Uani 1 1 d . . . . .
H3_14 H 0.514282 0.564123 0.459186 0.032 Uiso 1 1 calc R U . . .
C4_14 C 0.46322(8) 0.68777(18) 0.44793(3) 0.0275(4) Uani 1 1 d . . . . .
H4_14 H 0.433314 0.672411 0.456401 0.033 Uiso 1 1 calc R U . . .
C5_14 C 0.45827(8) 0.77487(18) 0.43399(3) 0.0258(4) Uani 1 1 d . . . . .
H5_14 H 0.425251 0.819625 0.433184 0.031 Uiso 1 1 calc R U . . .
C6_14 C 0.50143(7) 0.79733(17) 0.42114(3) 0.0223(4) Uani 1 1 d . . . . .
C1_15 C 0.61024(9) 0.5797(2) 0.43927(3) 0.0320(4) Uani 1 1 d . . . . .
H1A_15 H 0.615789 0.532523 0.427408 0.038 Uiso 1 1 calc R U . . .
H1AB_15 H 0.640262 0.638422 0.439833 0.038 Uiso 1 1 calc R U . . .
C2_15 C 0.61629(11) 0.5005(3) 0.45655(4) 0.0508(7) Uani 1 1 d . . . . .
H2A_15 H 0.589665 0.436251 0.455477 0.076 Uiso 1 1 calc R U . . .
H2B_15 H 0.609251 0.544850 0.468440 0.076 Uiso 1 1 calc R U . . .
H2C_15 H 0.653913 0.468741 0.457012 0.076 Uiso 1 1 calc R U . . .
C1_16 C 0.49863(8) 0.89171(18) 0.40589(3) 0.0249(4) Uani 1 1 d . . . . .
H1A_16 H 0.502008 0.854446 0.392994 0.030 Uiso 1 1 calc R U . . .
H1AB_16 H 0.531002 0.943655 0.407672 0.030 Uiso 1 1 calc R U . . .
C2_16 C 0.44677(8) 0.9666(2) 0.40578(3) 0.0316(4) Uani 1 1 d . . . . .
H2A_16 H 0.449709 1.026458 0.395667 0.047 Uiso 1 1 calc R U . . .
H2B_16 H 0.442736 1.004438 0.418446 0.047 Uiso 1 1 calc R U . . .
H2C_16 H 0.414432 0.917372 0.403148 0.047 Uiso 1 1 calc R U . . .
B1_21 B 0.38032(8) 0.54505(17) 0.32482(3) 0.0194(4) Uani 1 1 d . . . . .
H1_21 H 0.344679 0.565933 0.318221 0.023 Uiso 1 1 calc R U . . .
B2_21 B 0.42977(8) 0.58257(17) 0.30780(3) 0.0201(4) Uani 1 1 d . . . . .
N3_21 N 0.41948(6) 0.57311(14) 0.28754(2) 0.0216(3) Uani 1 1 d . . . . .
C4_21 C 0.45323(8) 0.63571(18) 0.27306(3) 0.0257(4) Uani 1 1 d . . . . .
H4A_21 H 0.429641 0.659925 0.261955 0.031 Uiso 1 1 calc R U . . .
H4AB_21 H 0.482536 0.583442 0.268128 0.031 Uiso 1 1 calc R U . . .
C5_21 C 0.47910(8) 0.74217(17) 0.28248(3) 0.0244(4) Uani 1 1 d . . . . .
H5A_21 H 0.500518 0.785820 0.272683 0.029 Uiso 1 1 calc R U . . .
H5AB_21 H 0.449518 0.794192 0.287282 0.029 Uiso 1 1 calc R U . . .
N6_21 N 0.51541(6) 0.71019(14) 0.29855(2) 0.0221(3) Uani 1 1 d . . . . .
C7_21 C 0.49111(7) 0.63315(16) 0.31328(3) 0.0213(4) Uani 1 1 d . . . . .
H7_21 H 0.515382 0.562441 0.313208 0.026 Uiso 1 1 calc R U . . .
Si1_22 Si 0.36954(2) 0.37395(4) 0.33210(2) 0.01952(11) Uani 1 1 d . . . . .
C2_22 C 0.32983(8) 0.29564(17) 0.31236(3) 0.0268(4) Uani 1 1 d . . . . .
H2A_22 H 0.299372 0.345245 0.307781 0.040 Uiso 1 1 calc R U . . .
H2B_22 H 0.314889 0.222428 0.317489 0.040 Uiso 1 1 calc R U . . .
H2C_22 H 0.354582 0.278545 0.301538 0.040 Uiso 1 1 calc R U . . .
C3_22 C 0.32310(8) 0.35869(18) 0.35397(3) 0.0258(4) Uani 1 1 d . . . . .
H3A_22 H 0.286015 0.387501 0.350700 0.039 Uiso 1 1 calc R U . . .
H3B_22 H 0.338369 0.404396 0.364782 0.039 Uiso 1 1 calc R U . . .
H3C_22 H 0.320902 0.276298 0.357742 0.039 Uiso 1 1 calc R U . . .
C1_23 C 0.43309(7) 0.27833(16) 0.33654(3) 0.0218(4) Uani 1 1 d . . . . .
C2_23 C 0.43324(8) 0.18567(18) 0.34983(3) 0.0276(4) Uani 1 1 d . . . . .
H2_23 H 0.401908 0.174131 0.357823 0.033 Uiso 1 1 calc R U . . .
C3_23 C 0.47813(9) 0.10997(19) 0.35162(3) 0.0325(5) Uani 1 1 d . . . . .
H3_23 H 0.477040 0.047920 0.360761 0.039 Uiso 1 1 calc R U . . .
C4_23 C 0.52431(9) 0.12476(18) 0.34014(3) 0.0312(4) Uani 1 1 d . . . . .
H4_23 H 0.554806 0.072830 0.341262 0.037 Uiso 1 1 calc R U . . .
C5_23 C 0.52547(8) 0.21630(18) 0.32699(3) 0.0289(4) Uani 1 1 d . . . . .
H5_23 H 0.556948 0.227498 0.319056 0.035 Uiso 1 1 calc R U . . .
C6_23 C 0.48066(8) 0.29170(17) 0.32541(3) 0.0249(4) Uani 1 1 d . . . . .
H6_23 H 0.482426 0.354563 0.316435 0.030 Uiso 1 1 calc R U . . .
C1_24 C 0.37304(8) 0.51580(17) 0.27827(3) 0.0232(4) Uani 1 1 d . . . . .
C2_24 C 0.32312(8) 0.57595(18) 0.27566(3) 0.0245(4) Uani 1 1 d . . . . .
C3_24 C 0.28036(8) 0.52172(19) 0.26524(3) 0.0287(4) Uani 1 1 d . . . . .
H3_24 H 0.246118 0.561248 0.263556 0.034 Uiso 1 1 calc R U . . .
C4_24 C 0.28704(9) 0.4118(2) 0.25737(3) 0.0311(4) Uani 1 1 d . . . . .
H4_24 H 0.257680 0.376600 0.250231 0.037 Uiso 1 1 calc R U . . .
C5_24 C 0.33662(9) 0.35297(19) 0.25989(3) 0.0292(4) Uani 1 1 d . . . . .
H5_24 H 0.340950 0.277262 0.254469 0.035 Uiso 1 1 calc R U . . .
C6_24 C 0.38030(8) 0.40321(18) 0.27028(3) 0.0254(4) Uani 1 1 d . . . . .
C1_25 C 0.31444(8) 0.69868(18) 0.28289(3) 0.0287(4) Uani 1 1 d . . . . .
H1A_25 H 0.342169 0.715873 0.293147 0.034 Uiso 1 1 calc R U . . .
H1AB_25 H 0.277325 0.704384 0.288760 0.034 Uiso 1 1 calc R U . . .
C2_25 C 0.31924(10) 0.7897(2) 0.26686(4) 0.0392(5) Uani 1 1 d . . . . .
H2A_25 H 0.294400 0.768987 0.256088 0.059 Uiso 1 1 calc R U . . .
H2B_25 H 0.357424 0.792123 0.262226 0.059 Uiso 1 1 calc R U . . .
H2C_25 H 0.308995 0.866574 0.271950 0.059 Uiso 1 1 calc R U . . .
C1_26 C 0.43490(9) 0.34005(19) 0.27265(3) 0.0315(4) Uani 1 1 d . . . . .
H1A_26 H 0.445845 0.342780 0.286519 0.038 Uiso 1 1 calc R U . . .
H1AB_26 H 0.463301 0.383136 0.265267 0.038 Uiso 1 1 calc R U . . .
C2_26 C 0.43540(10) 0.2133(2) 0.26608(4) 0.0405(5) Uani 1 1 d . . . . .
H2A_26 H 0.426882 0.209390 0.252166 0.061 Uiso 1 1 calc R U . . .
H2B_26 H 0.407587 0.169226 0.273293 0.061 Uiso 1 1 calc R U . . .
H2C_26 H 0.472051 0.179664 0.268540 0.061 Uiso 1 1 calc R U . . .
C1_27 C 0.57314(7) 0.70760(17) 0.29420(3) 0.0220(4) Uani 1 1 d . . . . .
C2_27 C 0.60056(8) 0.81615(18) 0.29247(3) 0.0246(4) Uani 1 1 d . . . . .
C3_27 C 0.65713(8) 0.81783(19) 0.28878(3) 0.0267(4) Uani 1 1 d . . . . .
H3_27 H 0.675304 0.890769 0.287233 0.032 Uiso 1 1 calc R U . . .
C4_27 C 0.68726(8) 0.7164(2) 0.28731(3) 0.0293(4) Uani 1 1 d . . . . .
H4_27 H 0.726110 0.719087 0.285425 0.035 Uiso 1 1 calc R U . . .
C5_27 C 0.66021(8) 0.6105(2) 0.28861(3) 0.0300(4) Uani 1 1 d . . . . .
H5_27 H 0.681028 0.540390 0.287598 0.036 Uiso 1 1 calc R U . . .
C6_27 C 0.60298(8) 0.60321(18) 0.29138(3) 0.0259(4) Uani 1 1 d . . . . .
C1_28 C 0.57231(9) 0.93259(18) 0.29533(3) 0.0303(4) Uani 1 1 d . . . . .
H1A_28 H 0.590199 0.973297 0.306397 0.036 Uiso 1 1 calc R U . . .
H1AB_28 H 0.533241 0.918443 0.298799 0.036 Uiso 1 1 calc R U . . .
C2_28 C 0.57382(11) 1.0120(2) 0.27772(4) 0.0408(5) Uani 1 1 d . . . . .
H2A_28 H 0.612085 1.020595 0.273379 0.061 Uiso 1 1 calc R U . . .
H2B_28 H 0.558947 1.088854 0.281151 0.061 Uiso 1 1 calc R U . . .
H2C_28 H 0.551389 0.977935 0.267248 0.061 Uiso 1 1 calc R U . . .
C1_29 C 0.57615(9) 0.48271(18) 0.29025(3) 0.0311(4) Uani 1 1 d . . . . .
H1A_29 H 0.582265 0.442008 0.302763 0.037 Uiso 1 1 calc R U . . .
H1AB_29 H 0.535763 0.492666 0.288457 0.037 Uiso 1 1 calc R U . . .
C2_29 C 0.59788(15) 0.4061(3) 0.27397(6) 0.0738(11) Uani 1 1 d . . . . .
H2A_29 H 0.594966 0.448308 0.261633 0.111 Uiso 1 1 calc R U . . .
H2B_29 H 0.575999 0.334207 0.273222 0.111 Uiso 1 1 calc R U . . .
H2C_29 H 0.636691 0.386544 0.276578 0.111 Uiso 1 1 calc R U . . .
C1_30 C 0.37886(7) 0.61941(15) 0.34426(3) 0.0189(3) Uani 1 1 d . . . . .
N2_30 N 0.41001(6) 0.60453(13) 0.36065(2) 0.0193(3) Uani 1 1 d . . . . .
C3_30 C 0.40106(8) 0.69905(17) 0.37475(3) 0.0249(4) Uani 1 1 d . . . . .
H3A_30 H 0.429869 0.760139 0.373761 0.030 Uiso 1 1 calc R U . . .
H3AB_30 H 0.400198 0.668904 0.388204 0.030 Uiso 1 1 calc R U . . .
C4_30 C 0.34486(9) 0.74453(19) 0.36833(3) 0.0299(4) Uani 1 1 d . . . . .
H4A_30 H 0.314774 0.709805 0.376084 0.036 Uiso 1 1 calc R U . . .
H4AB_30 H 0.342947 0.830724 0.369260 0.036 Uiso 1 1 calc R U . . .
N5_30 N 0.34229(6) 0.70516(14) 0.34802(2) 0.0225(3) Uani 1 1 d . . . . .
C1_31 C 0.46183(7) 0.54399(16) 0.36106(3) 0.0196(3) Uani 1 1 d . . . . .
C2_31 C 0.50348(7) 0.57913(16) 0.34830(3) 0.0209(4) Uani 1 1 d . . . . .
C3_31 C 0.55330(8) 0.51709(18) 0.34863(3) 0.0243(4) Uani 1 1 d . . . . .
H3_31 H 0.581838 0.538004 0.339909 0.029 Uiso 1 1 calc R U . . .
C4_31 C 0.56170(8) 0.42560(18) 0.36149(3) 0.0263(4) Uani 1 1 d . . . . .
H4_31 H 0.595343 0.382816 0.361270 0.032 Uiso 1 1 calc R U . . .
C5_31 C 0.52102(8) 0.39662(17) 0.37465(3) 0.0251(4) Uani 1 1 d . . . . .
H5_31 H 0.527556 0.335442 0.383692 0.030 Uiso 1 1 calc R U . . .
C6_31 C 0.47067(7) 0.45562(16) 0.37485(3) 0.0218(4) Uani 1 1 d . . . . .
C1_32 C 0.49683(7) 0.68148(16) 0.33447(3) 0.0207(4) Uani 1 1 d . . . . .
H1_32 H 0.461408 0.721771 0.337714 0.025 Uiso 1 1 calc R U . . .
C2_32 C 0.54395(8) 0.76956(18) 0.33758(3) 0.0277(4) Uani 1 1 d . . . . .
H2A_32 H 0.579082 0.733888 0.333793 0.042 Uiso 1 1 calc R U . . .
H2B_32 H 0.545794 0.791909 0.351295 0.042 Uiso 1 1 calc R U . . .
H2C_32 H 0.537064 0.839106 0.329626 0.042 Uiso 1 1 calc R U . . .
C1_33 C 0.42887(8) 0.42359(18) 0.39020(3) 0.0263(4) Uani 1 1 d . . . . .
H1A_33 H 0.421944 0.338404 0.389754 0.032 Uiso 1 1 calc R U . . .
H1AB_33 H 0.393510 0.463979 0.387385 0.032 Uiso 1 1 calc R U . . .
C2_33 C 0.44911(9) 0.4574(2) 0.41054(3) 0.0341(5) Uani 1 1 d . . . . .
H2A_33 H 0.483184 0.414639 0.413615 0.051 Uiso 1 1 calc R U . . .
H2B_33 H 0.420700 0.437639 0.420047 0.051 Uiso 1 1 calc R U . . .
H2C_33 H 0.456419 0.541554 0.410984 0.051 Uiso 1 1 calc R U . . .
C1_34 C 0.30246(8) 0.75954(16) 0.33526(3) 0.0240(4) Uani 1 1 d . . . . .
C2_34 C 0.32005(8) 0.85552(17) 0.32414(3) 0.0257(4) Uani 1 1 d . . . . .
C3_34 C 0.27999(9) 0.91781(18) 0.31376(3) 0.0305(4) Uani 1 1 d . . . . .
H3_34 H 0.290735 0.983038 0.306156 0.037 Uiso 1 1 calc R U . . .
C4_34 C 0.22474(9) 0.88592(19) 0.31440(3) 0.0336(5) Uani 1 1 d . . . . .
H4_34 H 0.197953 0.929393 0.307278 0.040 Uiso 1 1 calc R U . . .
C5_34 C 0.20855(9) 0.79112(19) 0.32535(3) 0.0319(4) Uani 1 1 d . . . . .
H5_34 H 0.170637 0.769460 0.325550 0.038 Uiso 1 1 calc R U . . .
C6_34 C 0.24709(8) 0.72626(18) 0.33618(3) 0.0272(4) Uani 1 1 d . . . . .
C1_35 C 0.38068(8) 0.88732(18) 0.32351(3) 0.0291(4) Uani 1 1 d . . . . .
H1A_35 H 0.401694 0.817015 0.319629 0.035 Uiso 1 1 calc R U . . .
H1AB_35 H 0.392837 0.908251 0.336818 0.035 Uiso 1 1 calc R U . . .
C2_35 C 0.39637(10) 0.98699(19) 0.30998(4) 0.0363(5) Uani 1 1 d . . . . .
H2A_35 H 0.385179 0.967404 0.296669 0.054 Uiso 1 1 calc R U . . .
H2B_35 H 0.436473 0.999021 0.310525 0.054 Uiso 1 1 calc R U . . .
H2C_35 H 0.377549 1.058634 0.314035 0.054 Uiso 1 1 calc R U . . .
C1_36 C 0.22766(8) 0.62257(19) 0.34781(3) 0.0315(4) Uani 1 1 d . . . . .
H1A_36 H 0.200238 0.648937 0.357448 0.038 Uiso 1 1 calc R U . . .
H1AB_36 H 0.259465 0.588517 0.354960 0.038 Uiso 1 1 calc R U . . .
C2_36 C 0.20157(9) 0.5290(2) 0.33487(4) 0.0404(5) Uani 1 1 d . . . . .
H2A_36 H 0.169861 0.562269 0.327852 0.061 Uiso 1 1 calc R U . . .
H2B_36 H 0.189143 0.463611 0.342906 0.061 Uiso 1 1 calc R U . . .
H2C_36 H 0.228941 0.501098 0.325552 0.061 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 C1_10 1.596(3) . ?
B1_1 B2_1 1.740(3) . ?
B1_1 Si1_2 2.048(2) . ?
B1_1 H1_1 1.0000 . ?
B2_1 N3_1 1.420(3) . ?
B2_1 C7_1 1.629(3) . ?
N3_1 C1_4 1.445(2) . ?
N3_1 C4_1 1.472(2) . ?
C4_1 C5_1 1.513(3) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4AB_1 0.9900 . ?
C5_1 N6_1 1.452(2) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5AB_1 0.9900 . ?
N6_1 C1_7 1.428(2) . ?
N6_1 C7_1 1.473(2) . ?
C7_1 C1_12 1.565(2) . ?
C7_1 H7_1 1.0000 . ?
Si1_2 C3_2 1.892(2) . ?
Si1_2 C2_2 1.893(2) . ?
Si1_2 C1_3 1.899(2) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C1_3 C6_3 1.391(3) . ?
C1_3 C2_3 1.394(3) . ?
C2_3 C3_3 1.388(3) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.392(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.376(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.392(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C6_4 1.405(3) . ?
C1_4 C2_4 1.405(3) . ?
C2_4 C3_4 1.394(3) . ?
C2_4 C1_5 1.509(3) . ?
C3_4 C4_4 1.381(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.386(3) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.396(3) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C1_106 1.515(4) . ?
C6_4 C1_6 1.516(4) . ?
C1_5 C2_5 1.526(3) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1AB_5 0.9900 . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C1_6 C2_6 1.525(12) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1AB_6 0.9900 . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C1_106 C2_106 1.44(3) . ?
C1_106 H1A_106 0.9900 . ?
C1_106 H1AB_106 0.9900 . ?
C2_106 H2A_106 0.9800 . ?
C2_106 H2B_106 0.9800 . ?
C2_106 H2C_106 0.9800 . ?
C1_7 C6_7 1.410(3) . ?
C1_7 C2_7 1.413(3) . ?
C2_7 C3_7 1.395(3) . ?
C2_7 C1_8 1.515(3) . ?
C3_7 C4_7 1.379(3) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.380(3) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.402(3) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C1_9 1.517(3) . ?
C1_8 C2_8 1.533(3) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1AB_8 0.9900 . ?
C2_8 H2A_8 0.9800 . ?
C2_8 H2B_8 0.9800 . ?
C2_8 H2C_8 0.9800 . ?
C1_9 C2_9 1.528(3) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1AB_9 0.9900 . ?
C2_9 H2A_9 0.9800 . ?
C2_9 H2B_9 0.9800 . ?
C2_9 H2C_9 0.9800 . ?
C1_10 N5_10 1.351(2) . ?
C1_10 N2_10 1.355(2) . ?
N2_10 C1_11 1.428(2) . ?
N2_10 C3_10 1.474(2) . ?
C3_10 C4_10 1.524(2) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3AB_10 0.9900 . ?
C4_10 N5_10 1.468(2) . ?
C4_10 H4A_10 0.9900 . ?
C4_10 H4AB_10 0.9900 . ?
N5_10 C1_14 1.440(2) . ?
C1_11 C2_11 1.402(2) . ?
C1_11 C6_11 1.403(3) . ?
C2_11 C3_11 1.401(2) . ?
C2_11 C1_12 1.518(2) . ?
C3_11 C4_11 1.381(3) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.389(3) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.395(2) . ?
C5_11 H5_11 0.9500 . ?
C6_11 C1_13 1.511(2) . ?
C1_12 C2_12 1.537(2) . ?
C1_12 H1_12 1.0000 . ?
C2_12 H2A_12 0.9800 . ?
C2_12 H2B_12 0.9800 . ?
C2_12 H2C_12 0.9800 . ?
C1_13 C2_13 1.530(3) . ?
C1_13 H1A_13 0.9900 . ?
C1_13 H1AB_13 0.9900 . ?
C2_13 H2A_13 0.9800 . ?
C2_13 H2B_13 0.9800 . ?
C2_13 H2C_13 0.9800 . ?
C1_14 C2_14 1.396(3) . ?
C1_14 C6_14 1.398(3) . ?
C2_14 C3_14 1.393(3) . ?
C2_14 C1_15 1.514(3) . ?
C3_14 C4_14 1.384(3) . ?
C3_14 H3_14 0.9500 . ?
C4_14 C5_14 1.389(3) . ?
C4_14 H4_14 0.9500 . ?
C5_14 C6_14 1.399(3) . ?
C5_14 H5_14 0.9500 . ?
C6_14 C1_16 1.508(3) . ?
C1_15 C2_15 1.503(3) . ?
C1_15 H1A_15 0.9900 . ?
C1_15 H1AB_15 0.9900 . ?
C2_15 H2A_15 0.9800 . ?
C2_15 H2B_15 0.9800 . ?
C2_15 H2C_15 0.9800 . ?
C1_16 C2_16 1.519(3) . ?
C1_16 H1A_16 0.9900 . ?
C1_16 H1AB_16 0.9900 . ?
C2_16 H2A_16 0.9800 . ?
C2_16 H2B_16 0.9800 . ?
C2_16 H2C_16 0.9800 . ?
B1_21 C1_30 1.588(3) . ?
B1_21 B2_21 1.736(3) . ?
B1_21 Si1_22 2.039(2) . ?
B1_21 H1_21 1.0000 . ?
B2_21 N3_21 1.420(3) . ?
B2_21 C7_21 1.634(3) . ?
N3_21 C1_24 1.445(2) . ?
N3_21 C4_21 1.480(2) . ?
C4_21 C5_21 1.514(3) . ?
C4_21 H4A_21 0.9900 . ?
C4_21 H4AB_21 0.9900 . ?
C5_21 N6_21 1.454(2) . ?
C5_21 H5A_21 0.9900 . ?
C5_21 H5AB_21 0.9900 . ?
N6_21 C1_27 1.431(2) . ?
N6_21 C7_21 1.472(2) . ?
C7_21 C1_32 1.567(3) . ?
C7_21 H7_21 1.0000 . ?
Si1_22 C2_22 1.885(2) . ?
Si1_22 C3_22 1.896(2) . ?
Si1_22 C1_23 1.9096(19) . ?
C2_22 H2A_22 0.9800 . ?
C2_22 H2B_22 0.9800 . ?
C2_22 H2C_22 0.9800 . ?
C3_22 H3A_22 0.9800 . ?
C3_22 H3B_22 0.9800 . ?
C3_22 H3C_22 0.9800 . ?
C1_23 C6_23 1.397(3) . ?
C1_23 C2_23 1.401(3) . ?
C2_23 C3_23 1.394(3) . ?
C2_23 H2_23 0.9500 . ?
C3_23 C4_23 1.385(3) . ?
C3_23 H3_23 0.9500 . ?
C4_23 C5_23 1.386(3) . ?
C4_23 H4_23 0.9500 . ?
C5_23 C6_23 1.389(3) . ?
C5_23 H5_23 0.9500 . ?
C6_23 H6_23 0.9500 . ?
C1_24 C2_24 1.400(3) . ?
C1_24 C6_24 1.413(3) . ?
C2_24 C3_24 1.399(3) . ?
C2_24 C1_25 1.506(3) . ?
C3_24 C4_24 1.380(3) . ?
C3_24 H3_24 0.9500 . ?
C4_24 C5_24 1.385(3) . ?
C4_24 H4_24 0.9500 . ?
C5_24 C6_24 1.395(3) . ?
C5_24 H5_24 0.9500 . ?
C6_24 C1_26 1.513(3) . ?
C1_25 C2_25 1.524(3) . ?
C1_25 H1A_25 0.9900 . ?
C1_25 H1AB_25 0.9900 . ?
C2_25 H2A_25 0.9800 . ?
C2_25 H2B_25 0.9800 . ?
C2_25 H2C_25 0.9800 . ?
C1_26 C2_26 1.520(3) . ?
C1_26 H1A_26 0.9900 . ?
C1_26 H1AB_26 0.9900 . ?
C2_26 H2A_26 0.9800 . ?
C2_26 H2B_26 0.9800 . ?
C2_26 H2C_26 0.9800 . ?
C1_27 C6_27 1.410(3) . ?
C1_27 C2_27 1.414(3) . ?
C2_27 C3_27 1.394(3) . ?
C2_27 C1_28 1.512(3) . ?
C3_27 C4_27 1.376(3) . ?
C3_27 H3_27 0.9500 . ?
C4_27 C5_27 1.381(3) . ?
C4_27 H4_27 0.9500 . ?
C5_27 C6_27 1.401(3) . ?
C5_27 H5_27 0.9500 . ?
C6_27 C1_29 1.526(3) . ?
C1_28 C2_28 1.518(3) . ?
C1_28 H1A_28 0.9900 . ?
C1_28 H1AB_28 0.9900 . ?
C2_28 H2A_28 0.9800 . ?
C2_28 H2B_28 0.9800 . ?
C2_28 H2C_28 0.9800 . ?
C1_29 C2_29 1.521(3) . ?
C1_29 H1A_29 0.9900 . ?
C1_29 H1AB_29 0.9900 . ?
C2_29 H2A_29 0.9800 . ?
C2_29 H2B_29 0.9800 . ?
C2_29 H2C_29 0.9800 . ?
C1_30 N5_30 1.348(2) . ?
C1_30 N2_30 1.363(2) . ?
N2_30 C1_31 1.432(2) . ?
N2_30 C3_30 1.471(2) . ?
C3_30 C4_30 1.518(3) . ?
C3_30 H3A_30 0.9900 . ?
C3_30 H3AB_30 0.9900 . ?
C4_30 N5_30 1.471(2) . ?
C4_30 H4A_30 0.9900 . ?
C4_30 H4AB_30 0.9900 . ?
N5_30 C1_34 1.440(2) . ?
C1_31 C2_31 1.402(3) . ?
C1_31 C6_31 1.403(3) . ?
C2_31 C3_31 1.399(3) . ?
C2_31 C1_32 1.518(3) . ?
C3_31 C4_31 1.386(3) . ?
C3_31 H3_31 0.9500 . ?
C4_31 C5_31 1.384(3) . ?
C4_31 H4_31 0.9500 . ?
C5_31 C6_31 1.393(3) . ?
C5_31 H5_31 0.9500 . ?
C6_31 C1_33 1.515(3) . ?
C1_32 C2_32 1.535(3) . ?
C1_32 H1_32 1.0000 . ?
C2_32 H2A_32 0.9800 . ?
C2_32 H2B_32 0.9800 . ?
C2_32 H2C_32 0.9800 . ?
C1_33 C2_33 1.530(3) . ?
C1_33 H1A_33 0.9900 . ?
C1_33 H1AB_33 0.9900 . ?
C2_33 H2A_33 0.9800 . ?
C2_33 H2B_33 0.9800 . ?
C2_33 H2C_33 0.9800 . ?
C1_34 C6_34 1.394(3) . ?
C1_34 C2_34 1.408(3) . ?
C2_34 C3_34 1.395(3) . ?
C2_34 C1_35 1.512(3) . ?
C3_34 C4_34 1.386(3) . ?
C3_34 H3_34 0.9500 . ?
C4_34 C5_34 1.381(3) . ?
C4_34 H4_34 0.9500 . ?
C5_34 C6_34 1.402(3) . ?
C5_34 H5_34 0.9500 . ?
C6_34 C1_36 1.510(3) . ?
C1_35 C2_35 1.524(3) . ?
C1_35 H1A_35 0.9900 . ?
C1_35 H1AB_35 0.9900 . ?
C2_35 H2A_35 0.9800 . ?
C2_35 H2B_35 0.9800 . ?
C2_35 H2C_35 0.9800 . ?
C1_36 C2_36 1.527(3) . ?
C1_36 H1A_36 0.9900 . ?
C1_36 H1AB_36 0.9900 . ?
C2_36 H2A_36 0.9800 . ?
C2_36 H2B_36 0.9800 . ?
C2_36 H2C_36 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_10 B1_1 B2_1 116.15(14) . . ?
C1_10 B1_1 Si1_2 112.41(12) . . ?
B2_1 B1_1 Si1_2 119.20(12) . . ?
C1_10 B1_1 H1_1 101.8 . . ?
B2_1 B1_1 H1_1 101.8 . . ?
Si1_2 B1_1 H1_1 101.8 . . ?
N3_1 B2_1 C7_1 113.82(15) . . ?
N3_1 B2_1 B1_1 119.77(15) . . ?
C7_1 B2_1 B1_1 126.41(15) . . ?
B2_1 N3_1 C1_4 126.52(15) . . ?
B2_1 N3_1 C4_1 122.78(15) . . ?
C1_4 N3_1 C4_1 110.69(14) . . ?
N3_1 C4_1 C5_1 109.66(15) . . ?
N3_1 C4_1 H4A_1 109.7 . . ?
C5_1 C4_1 H4A_1 109.7 . . ?
N3_1 C4_1 H4AB_1 109.7 . . ?
C5_1 C4_1 H4AB_1 109.7 . . ?
H4A_1 C4_1 H4AB_1 108.2 . . ?
N6_1 C5_1 C4_1 111.84(15) . . ?
N6_1 C5_1 H5A_1 109.2 . . ?
C4_1 C5_1 H5A_1 109.2 . . ?
N6_1 C5_1 H5AB_1 109.2 . . ?
C4_1 C5_1 H5AB_1 109.2 . . ?
H5A_1 C5_1 H5AB_1 107.9 . . ?
C1_7 N6_1 C5_1 117.83(14) . . ?
C1_7 N6_1 C7_1 120.97(14) . . ?
C5_1 N6_1 C7_1 116.11(14) . . ?
N6_1 C7_1 C1_12 113.11(14) . . ?
N6_1 C7_1 B2_1 114.92(14) . . ?
C1_12 C7_1 B2_1 114.27(14) . . ?
N6_1 C7_1 H7_1 104.3 . . ?
C1_12 C7_1 H7_1 104.3 . . ?
B2_1 C7_1 H7_1 104.3 . . ?
C3_2 Si1_2 C2_2 104.43(9) . . ?
C3_2 Si1_2 C1_3 101.97(10) . . ?
C2_2 Si1_2 C1_3 105.38(9) . . ?
C3_2 Si1_2 B1_1 116.28(9) . . ?
C2_2 Si1_2 B1_1 109.20(9) . . ?
C1_3 Si1_2 B1_1 118.21(8) . . ?
Si1_2 C2_2 H2A_2 109.5 . . ?
Si1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
Si1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
Si1_2 C3_2 H3A_2 109.5 . . ?
Si1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
Si1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C6_3 C1_3 C2_3 116.19(19) . . ?
C6_3 C1_3 Si1_2 123.27(15) . . ?
C2_3 C1_3 Si1_2 120.48(16) . . ?
C3_3 C2_3 C1_3 122.2(2) . . ?
C3_3 C2_3 H2_3 118.9 . . ?
C1_3 C2_3 H2_3 118.9 . . ?
C2_3 C3_3 C4_3 120.2(2) . . ?
C2_3 C3_3 H3_3 119.9 . . ?
C4_3 C3_3 H3_3 119.9 . . ?
C5_3 C4_3 C3_3 118.7(2) . . ?
C5_3 C4_3 H4_3 120.7 . . ?
C3_3 C4_3 H4_3 120.7 . . ?
C4_3 C5_3 C6_3 120.44(19) . . ?
C4_3 C5_3 H5_3 119.8 . . ?
C6_3 C5_3 H5_3 119.8 . . ?
C1_3 C6_3 C5_3 122.19(18) . . ?
C1_3 C6_3 H6_3 118.9 . . ?
C5_3 C6_3 H6_3 118.9 . . ?
C6_4 C1_4 C2_4 120.78(17) . . ?
C6_4 C1_4 N3_1 118.84(16) . . ?
C2_4 C1_4 N3_1 120.15(16) . . ?
C3_4 C2_4 C1_4 118.49(18) . . ?
C3_4 C2_4 C1_5 119.12(17) . . ?
C1_4 C2_4 C1_5 122.35(17) . . ?
C4_4 C3_4 C2_4 121.30(18) . . ?
C4_4 C3_4 H3_4 119.3 . . ?
C2_4 C3_4 H3_4 119.3 . . ?
C3_4 C4_4 C5_4 119.72(18) . . ?
C3_4 C4_4 H4_4 120.1 . . ?
C5_4 C4_4 H4_4 120.1 . . ?
C4_4 C5_4 C6_4 120.97(18) . . ?
C4_4 C5_4 H5_4 119.5 . . ?
C6_4 C5_4 H5_4 119.5 . . ?
C5_4 C6_4 C1_4 118.68(18) . . ?
C5_4 C6_4 C1_106 115.8(9) . . ?
C1_4 C6_4 C1_106 125.5(8) . . ?
C5_4 C6_4 C1_6 123.2(6) . . ?
C1_4 C6_4 C1_6 118.0(6) . . ?
C2_4 C1_5 C2_5 112.58(17) . . ?
C2_4 C1_5 H1A_5 109.1 . . ?
C2_5 C1_5 H1A_5 109.1 . . ?
C2_4 C1_5 H1AB_5 109.1 . . ?
C2_5 C1_5 H1AB_5 109.1 . . ?
H1A_5 C1_5 H1AB_5 107.8 . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
C1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
C6_4 C1_6 C2_6 115.7(8) . . ?
C6_4 C1_6 H1A_6 108.4 . . ?
C2_6 C1_6 H1A_6 108.4 . . ?
C6_4 C1_6 H1AB_6 108.4 . . ?
C2_6 C1_6 H1AB_6 108.4 . . ?
H1A_6 C1_6 H1AB_6 107.4 . . ?
C1_6 C2_6 H2A_6 109.5 . . ?
C1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
C1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
C2_106 C1_106 C6_4 113.6(15) . . ?
C2_106 C1_106 H1A_106 108.9 . . ?
C6_4 C1_106 H1A_106 108.9 . . ?
C2_106 C1_106 H1AB_106 108.9 . . ?
C6_4 C1_106 H1AB_106 108.9 . . ?
H1A_106 C1_106 H1AB_106 107.7 . . ?
C1_106 C2_106 H2A_106 109.5 . . ?
C1_106 C2_106 H2B_106 109.5 . . ?
H2A_106 C2_106 H2B_106 109.5 . . ?
C1_106 C2_106 H2C_106 109.5 . . ?
H2A_106 C2_106 H2C_106 109.5 . . ?
H2B_106 C2_106 H2C_106 109.5 . . ?
C6_7 C1_7 C2_7 119.00(16) . . ?
C6_7 C1_7 N6_1 122.76(16) . . ?
C2_7 C1_7 N6_1 118.21(16) . . ?
C3_7 C2_7 C1_7 119.26(18) . . ?
C3_7 C2_7 C1_8 117.68(17) . . ?
C1_7 C2_7 C1_8 123.06(17) . . ?
C4_7 C3_7 C2_7 121.57(19) . . ?
C4_7 C3_7 H3_7 119.2 . . ?
C2_7 C3_7 H3_7 119.2 . . ?
C3_7 C4_7 C5_7 119.03(18) . . ?
C3_7 C4_7 H4_7 120.5 . . ?
C5_7 C4_7 H4_7 120.5 . . ?
C4_7 C5_7 C6_7 121.50(19) . . ?
C4_7 C5_7 H5_7 119.2 . . ?
C6_7 C5_7 H5_7 119.2 . . ?
C5_7 C6_7 C1_7 118.96(18) . . ?
C5_7 C6_7 C1_9 117.72(17) . . ?
C1_7 C6_7 C1_9 123.21(16) . . ?
C2_7 C1_8 C2_8 111.80(17) . . ?
C2_7 C1_8 H1A_8 109.3 . . ?
C2_8 C1_8 H1A_8 109.3 . . ?
C2_7 C1_8 H1AB_8 109.3 . . ?
C2_8 C1_8 H1AB_8 109.3 . . ?
H1A_8 C1_8 H1AB_8 107.9 . . ?
C1_8 C2_8 H2A_8 109.5 . . ?
C1_8 C2_8 H2B_8 109.5 . . ?
H2A_8 C2_8 H2B_8 109.5 . . ?
C1_8 C2_8 H2C_8 109.5 . . ?
H2A_8 C2_8 H2C_8 109.5 . . ?
H2B_8 C2_8 H2C_8 109.5 . . ?
C6_7 C1_9 C2_9 112.70(16) . . ?
C6_7 C1_9 H1A_9 109.1 . . ?
C2_9 C1_9 H1A_9 109.1 . . ?
C6_7 C1_9 H1AB_9 109.1 . . ?
C2_9 C1_9 H1AB_9 109.1 . . ?
H1A_9 C1_9 H1AB_9 107.8 . . ?
C1_9 C2_9 H2A_9 109.5 . . ?
C1_9 C2_9 H2B_9 109.5 . . ?
H2A_9 C2_9 H2B_9 109.5 . . ?
C1_9 C2_9 H2C_9 109.5 . . ?
H2A_9 C2_9 H2C_9 109.5 . . ?
H2B_9 C2_9 H2C_9 109.5 . . ?
N5_10 C1_10 N2_10 107.04(15) . . ?
N5_10 C1_10 B1_1 123.68(15) . . ?
N2_10 C1_10 B1_1 129.28(15) . . ?
C1_10 N2_10 C1_11 124.14(15) . . ?
C1_10 N2_10 C3_10 112.41(14) . . ?
C1_11 N2_10 C3_10 119.14(14) . . ?
N2_10 C3_10 C4_10 101.87(14) . . ?
N2_10 C3_10 H3A_10 111.4 . . ?
C4_10 C3_10 H3A_10 111.4 . . ?
N2_10 C3_10 H3AB_10 111.4 . . ?
C4_10 C3_10 H3AB_10 111.4 . . ?
H3A_10 C3_10 H3AB_10 109.3 . . ?
N5_10 C4_10 C3_10 101.91(14) . . ?
N5_10 C4_10 H4A_10 111.4 . . ?
C3_10 C4_10 H4A_10 111.4 . . ?
N5_10 C4_10 H4AB_10 111.4 . . ?
C3_10 C4_10 H4AB_10 111.4 . . ?
H4A_10 C4_10 H4AB_10 109.3 . . ?
C1_10 N5_10 C1_14 128.92(15) . . ?
C1_10 N5_10 C4_10 113.20(14) . . ?
C1_14 N5_10 C4_10 117.65(14) . . ?
C2_11 C1_11 C6_11 122.11(16) . . ?
C2_11 C1_11 N2_10 118.86(16) . . ?
C6_11 C1_11 N2_10 118.94(15) . . ?
C3_11 C2_11 C1_11 117.63(16) . . ?
C3_11 C2_11 C1_12 119.20(15) . . ?
C1_11 C2_11 C1_12 123.13(15) . . ?
C4_11 C3_11 C2_11 121.00(17) . . ?
C4_11 C3_11 H3_11 119.5 . . ?
C2_11 C3_11 H3_11 119.5 . . ?
C3_11 C4_11 C5_11 120.34(17) . . ?
C3_11 C4_11 H4_11 119.8 . . ?
C5_11 C4_11 H4_11 119.8 . . ?
C4_11 C5_11 C6_11 120.75(17) . . ?
C4_11 C5_11 H5_11 119.6 . . ?
C6_11 C5_11 H5_11 119.6 . . ?
C5_11 C6_11 C1_11 117.97(16) . . ?
C5_11 C6_11 C1_13 118.49(16) . . ?
C1_11 C6_11 C1_13 123.39(16) . . ?
C2_11 C1_12 C2_12 108.79(14) . . ?
C2_11 C1_12 C7_1 108.96(14) . . ?
C2_12 C1_12 C7_1 114.62(14) . . ?
C2_11 C1_12 H1_12 108.1 . . ?
C2_12 C1_12 H1_12 108.1 . . ?
C7_1 C1_12 H1_12 108.1 . . ?
C1_12 C2_12 H2A_12 109.5 . . ?
C1_12 C2_12 H2B_12 109.5 . . ?
H2A_12 C2_12 H2B_12 109.5 . . ?
C1_12 C2_12 H2C_12 109.5 . . ?
H2A_12 C2_12 H2C_12 109.5 . . ?
H2B_12 C2_12 H2C_12 109.5 . . ?
C6_11 C1_13 C2_13 111.28(15) . . ?
C6_11 C1_13 H1A_13 109.4 . . ?
C2_13 C1_13 H1A_13 109.4 . . ?
C6_11 C1_13 H1AB_13 109.4 . . ?
C2_13 C1_13 H1AB_13 109.4 . . ?
H1A_13 C1_13 H1AB_13 108.0 . . ?
C1_13 C2_13 H2A_13 109.5 . . ?
C1_13 C2_13 H2B_13 109.5 . . ?
H2A_13 C2_13 H2B_13 109.5 . . ?
C1_13 C2_13 H2C_13 109.5 . . ?
H2A_13 C2_13 H2C_13 109.5 . . ?
H2B_13 C2_13 H2C_13 109.5 . . ?
C2_14 C1_14 C6_14 122.88(17) . . ?
C2_14 C1_14 N5_10 117.67(16) . . ?
C6_14 C1_14 N5_10 119.25(16) . . ?
C3_14 C2_14 C1_14 117.68(17) . . ?
C3_14 C2_14 C1_15 122.43(18) . . ?
C1_14 C2_14 C1_15 119.85(17) . . ?
C4_14 C3_14 C2_14 120.85(19) . . ?
C4_14 C3_14 H3_14 119.6 . . ?
C2_14 C3_14 H3_14 119.6 . . ?
C3_14 C4_14 C5_14 120.47(18) . . ?
C3_14 C4_14 H4_14 119.8 . . ?
C5_14 C4_14 H4_14 119.8 . . ?
C4_14 C5_14 C6_14 120.64(18) . . ?
C4_14 C5_14 H5_14 119.7 . . ?
C6_14 C5_14 H5_14 119.7 . . ?
C1_14 C6_14 C5_14 117.47(18) . . ?
C1_14 C6_14 C1_16 119.58(16) . . ?
C5_14 C6_14 C1_16 122.94(17) . . ?
C2_15 C1_15 C2_14 116.37(19) . . ?
C2_15 C1_15 H1A_15 108.2 . . ?
C2_14 C1_15 H1A_15 108.2 . . ?
C2_15 C1_15 H1AB_15 108.2 . . ?
C2_14 C1_15 H1AB_15 108.2 . . ?
H1A_15 C1_15 H1AB_15 107.3 . . ?
C1_15 C2_15 H2A_15 109.5 . . ?
C1_15 C2_15 H2B_15 109.5 . . ?
H2A_15 C2_15 H2B_15 109.5 . . ?
C1_15 C2_15 H2C_15 109.5 . . ?
H2A_15 C2_15 H2C_15 109.5 . . ?
H2B_15 C2_15 H2C_15 109.5 . . ?
C6_14 C1_16 C2_16 116.11(17) . . ?
C6_14 C1_16 H1A_16 108.3 . . ?
C2_16 C1_16 H1A_16 108.3 . . ?
C6_14 C1_16 H1AB_16 108.3 . . ?
C2_16 C1_16 H1AB_16 108.3 . . ?
H1A_16 C1_16 H1AB_16 107.4 . . ?
C1_16 C2_16 H2A_16 109.5 . . ?
C1_16 C2_16 H2B_16 109.5 . . ?
H2A_16 C2_16 H2B_16 109.5 . . ?
C1_16 C2_16 H2C_16 109.5 . . ?
H2A_16 C2_16 H2C_16 109.5 . . ?
H2B_16 C2_16 H2C_16 109.5 . . ?
C1_30 B1_21 B2_21 117.25(15) . . ?
C1_30 B1_21 Si1_22 107.65(13) . . ?
B2_21 B1_21 Si1_22 119.61(12) . . ?
C1_30 B1_21 H1_21 103.3 . . ?
B2_21 B1_21 H1_21 103.3 . . ?
Si1_22 B1_21 H1_21 103.3 . . ?
N3_21 B2_21 C7_21 113.92(16) . . ?
N3_21 B2_21 B1_21 121.96(16) . . ?
C7_21 B2_21 B1_21 124.11(16) . . ?
B2_21 N3_21 C1_24 126.74(15) . . ?
B2_21 N3_21 C4_21 122.21(16) . . ?
C1_24 N3_21 C4_21 110.67(15) . . ?
N3_21 C4_21 C5_21 109.20(16) . . ?
N3_21 C4_21 H4A_21 109.8 . . ?
C5_21 C4_21 H4A_21 109.8 . . ?
N3_21 C4_21 H4AB_21 109.8 . . ?
C5_21 C4_21 H4AB_21 109.8 . . ?
H4A_21 C4_21 H4AB_21 108.3 . . ?
N6_21 C5_21 C4_21 111.63(16) . . ?
N6_21 C5_21 H5A_21 109.3 . . ?
C4_21 C5_21 H5A_21 109.3 . . ?
N6_21 C5_21 H5AB_21 109.3 . . ?
C4_21 C5_21 H5AB_21 109.3 . . ?
H5A_21 C5_21 H5AB_21 108.0 . . ?
C1_27 N6_21 C5_21 115.45(15) . . ?
C1_27 N6_21 C7_21 121.89(15) . . ?
C5_21 N6_21 C7_21 115.75(14) . . ?
N6_21 C7_21 C1_32 113.53(15) . . ?
N6_21 C7_21 B2_21 114.84(15) . . ?
C1_32 C7_21 B2_21 114.42(14) . . ?
N6_21 C7_21 H7_21 104.1 . . ?
C1_32 C7_21 H7_21 104.1 . . ?
B2_21 C7_21 H7_21 104.1 . . ?
C2_22 Si1_22 C3_22 103.21(9) . . ?
C2_22 Si1_22 C1_23 104.32(8) . . ?
C3_22 Si1_22 C1_23 107.53(9) . . ?
C2_22 Si1_22 B1_21 110.15(9) . . ?
C3_22 Si1_22 B1_21 111.23(9) . . ?
C1_23 Si1_22 B1_21 119.05(8) . . ?
Si1_22 C2_22 H2A_22 109.5 . . ?
Si1_22 C2_22 H2B_22 109.5 . . ?
H2A_22 C2_22 H2B_22 109.5 . . ?
Si1_22 C2_22 H2C_22 109.5 . . ?
H2A_22 C2_22 H2C_22 109.5 . . ?
H2B_22 C2_22 H2C_22 109.5 . . ?
Si1_22 C3_22 H3A_22 109.5 . . ?
Si1_22 C3_22 H3B_22 109.5 . . ?
H3A_22 C3_22 H3B_22 109.5 . . ?
Si1_22 C3_22 H3C_22 109.5 . . ?
H3A_22 C3_22 H3C_22 109.5 . . ?
H3B_22 C3_22 H3C_22 109.5 . . ?
C6_23 C1_23 C2_23 116.39(17) . . ?
C6_23 C1_23 Si1_22 120.97(14) . . ?
C2_23 C1_23 Si1_22 122.43(14) . . ?
C3_23 C2_23 C1_23 121.75(19) . . ?
C3_23 C2_23 H2_23 119.1 . . ?
C1_23 C2_23 H2_23 119.1 . . ?
C4_23 C3_23 C2_23 120.3(2) . . ?
C4_23 C3_23 H3_23 119.8 . . ?
C2_23 C3_23 H3_23 119.8 . . ?
C3_23 C4_23 C5_23 119.15(19) . . ?
C3_23 C4_23 H4_23 120.4 . . ?
C5_23 C4_23 H4_23 120.4 . . ?
C4_23 C5_23 C6_23 120.08(19) . . ?
C4_23 C5_23 H5_23 120.0 . . ?
C6_23 C5_23 H5_23 120.0 . . ?
C5_23 C6_23 C1_23 122.30(19) . . ?
C5_23 C6_23 H6_23 118.9 . . ?
C1_23 C6_23 H6_23 118.9 . . ?
C2_24 C1_24 C6_24 120.54(18) . . ?
C2_24 C1_24 N3_21 119.98(17) . . ?
C6_24 C1_24 N3_21 119.20(17) . . ?
C3_24 C2_24 C1_24 118.72(19) . . ?
C3_24 C2_24 C1_25 118.64(18) . . ?
C1_24 C2_24 C1_25 122.60(18) . . ?
C4_24 C3_24 C2_24 121.18(19) . . ?
C4_24 C3_24 H3_24 119.4 . . ?
C2_24 C3_24 H3_24 119.4 . . ?
C3_24 C4_24 C5_24 119.88(19) . . ?
C3_24 C4_24 H4_24 120.1 . . ?
C5_24 C4_24 H4_24 120.1 . . ?
C4_24 C5_24 C6_24 121.0(2) . . ?
C4_24 C5_24 H5_24 119.5 . . ?
C6_24 C5_24 H5_24 119.5 . . ?
C5_24 C6_24 C1_24 118.69(18) . . ?
C5_24 C6_24 C1_26 120.98(19) . . ?
C1_24 C6_24 C1_26 120.32(18) . . ?
C2_24 C1_25 C2_25 112.73(18) . . ?
C2_24 C1_25 H1A_25 109.0 . . ?
C2_25 C1_25 H1A_25 109.0 . . ?
C2_24 C1_25 H1AB_25 109.0 . . ?
C2_25 C1_25 H1AB_25 109.0 . . ?
H1A_25 C1_25 H1AB_25 107.8 . . ?
C1_25 C2_25 H2A_25 109.5 . . ?
C1_25 C2_25 H2B_25 109.5 . . ?
H2A_25 C2_25 H2B_25 109.5 . . ?
C1_25 C2_25 H2C_25 109.5 . . ?
H2A_25 C2_25 H2C_25 109.5 . . ?
H2B_25 C2_25 H2C_25 109.5 . . ?
C6_24 C1_26 C2_26 115.66(19) . . ?
C6_24 C1_26 H1A_26 108.4 . . ?
C2_26 C1_26 H1A_26 108.4 . . ?
C6_24 C1_26 H1AB_26 108.4 . . ?
C2_26 C1_26 H1AB_26 108.4 . . ?
H1A_26 C1_26 H1AB_26 107.4 . . ?
C1_26 C2_26 H2A_26 109.5 . . ?
C1_26 C2_26 H2B_26 109.5 . . ?
H2A_26 C2_26 H2B_26 109.5 . . ?
C1_26 C2_26 H2C_26 109.5 . . ?
H2A_26 C2_26 H2C_26 109.5 . . ?
H2B_26 C2_26 H2C_26 109.5 . . ?
C6_27 C1_27 C2_27 119.49(17) . . ?
C6_27 C1_27 N6_21 123.21(17) . . ?
C2_27 C1_27 N6_21 117.29(17) . . ?
C3_27 C2_27 C1_27 119.29(18) . . ?
C3_27 C2_27 C1_28 117.20(18) . . ?
C1_27 C2_27 C1_28 123.45(17) . . ?
C4_27 C3_27 C2_27 121.54(19) . . ?
C4_27 C3_27 H3_27 119.2 . . ?
C2_27 C3_27 H3_27 119.2 . . ?
C3_27 C4_27 C5_27 119.02(18) . . ?
C3_27 C4_27 H4_27 120.5 . . ?
C5_27 C4_27 H4_27 120.5 . . ?
C4_27 C5_27 C6_27 122.01(19) . . ?
C4_27 C5_27 H5_27 119.0 . . ?
C6_27 C5_27 H5_27 119.0 . . ?
C5_27 C6_27 C1_27 118.41(19) . . ?
C5_27 C6_27 C1_29 117.82(18) . . ?
C1_27 C6_27 C1_29 123.71(17) . . ?
C2_27 C1_28 C2_28 114.22(18) . . ?
C2_27 C1_28 H1A_28 108.7 . . ?
C2_28 C1_28 H1A_28 108.7 . . ?
C2_27 C1_28 H1AB_28 108.7 . . ?
C2_28 C1_28 H1AB_28 108.7 . . ?
H1A_28 C1_28 H1AB_28 107.6 . . ?
C1_28 C2_28 H2A_28 109.5 . . ?
C1_28 C2_28 H2B_28 109.5 . . ?
H2A_28 C2_28 H2B_28 109.5 . . ?
C1_28 C2_28 H2C_28 109.5 . . ?
H2A_28 C2_28 H2C_28 109.5 . . ?
H2B_28 C2_28 H2C_28 109.5 . . ?
C2_29 C1_29 C6_27 114.14(19) . . ?
C2_29 C1_29 H1A_29 108.7 . . ?
C6_27 C1_29 H1A_29 108.7 . . ?
C2_29 C1_29 H1AB_29 108.7 . . ?
C6_27 C1_29 H1AB_29 108.7 . . ?
H1A_29 C1_29 H1AB_29 107.6 . . ?
C1_29 C2_29 H2A_29 109.5 . . ?
C1_29 C2_29 H2B_29 109.5 . . ?
H2A_29 C2_29 H2B_29 109.5 . . ?
C1_29 C2_29 H2C_29 109.5 . . ?
H2A_29 C2_29 H2C_29 109.5 . . ?
H2B_29 C2_29 H2C_29 109.5 . . ?
N5_30 C1_30 N2_30 106.92(15) . . ?
N5_30 C1_30 B1_21 124.87(16) . . ?
N2_30 C1_30 B1_21 128.02(16) . . ?
C1_30 N2_30 C1_31 123.65(15) . . ?
C1_30 N2_30 C3_30 111.83(15) . . ?
C1_31 N2_30 C3_30 118.46(14) . . ?
N2_30 C3_30 C4_30 101.32(15) . . ?
N2_30 C3_30 H3A_30 111.5 . . ?
C4_30 C3_30 H3A_30 111.5 . . ?
N2_30 C3_30 H3AB_30 111.5 . . ?
C4_30 C3_30 H3AB_30 111.5 . . ?
H3A_30 C3_30 H3AB_30 109.3 . . ?
N5_30 C4_30 C3_30 101.69(15) . . ?
N5_30 C4_30 H4A_30 111.4 . . ?
C3_30 C4_30 H4A_30 111.4 . . ?
N5_30 C4_30 H4AB_30 111.4 . . ?
C3_30 C4_30 H4AB_30 111.4 . . ?
H4A_30 C4_30 H4AB_30 109.3 . . ?
C1_30 N5_30 C1_34 129.37(16) . . ?
C1_30 N5_30 C4_30 112.53(15) . . ?
C1_34 N5_30 C4_30 118.10(15) . . ?
C2_31 C1_31 C6_31 121.73(16) . . ?
C2_31 C1_31 N2_30 118.82(16) . . ?
C6_31 C1_31 N2_30 119.35(16) . . ?
C3_31 C2_31 C1_31 117.86(17) . . ?
C3_31 C2_31 C1_32 119.27(17) . . ?
C1_31 C2_31 C1_32 122.87(16) . . ?
C4_31 C3_31 C2_31 121.06(18) . . ?
C4_31 C3_31 H3_31 119.5 . . ?
C2_31 C3_31 H3_31 119.5 . . ?
C5_31 C4_31 C3_31 119.93(18) . . ?
C5_31 C4_31 H4_31 120.0 . . ?
C3_31 C4_31 H4_31 120.0 . . ?
C4_31 C5_31 C6_31 121.13(18) . . ?
C4_31 C5_31 H5_31 119.4 . . ?
C6_31 C5_31 H5_31 119.4 . . ?
C5_31 C6_31 C1_31 118.08(17) . . ?
C5_31 C6_31 C1_33 118.59(17) . . ?
C1_31 C6_31 C1_33 123.31(17) . . ?
C2_31 C1_32 C2_32 110.20(15) . . ?
C2_31 C1_32 C7_21 108.69(15) . . ?
C2_32 C1_32 C7_21 114.92(15) . . ?
C2_31 C1_32 H1_32 107.6 . . ?
C2_32 C1_32 H1_32 107.6 . . ?
C7_21 C1_32 H1_32 107.6 . . ?
C1_32 C2_32 H2A_32 109.5 . . ?
C1_32 C2_32 H2B_32 109.5 . . ?
H2A_32 C2_32 H2B_32 109.5 . . ?
C1_32 C2_32 H2C_32 109.5 . . ?
H2A_32 C2_32 H2C_32 109.5 . . ?
H2B_32 C2_32 H2C_32 109.5 . . ?
C6_31 C1_33 C2_33 111.62(16) . . ?
C6_31 C1_33 H1A_33 109.3 . . ?
C2_33 C1_33 H1A_33 109.3 . . ?
C6_31 C1_33 H1AB_33 109.3 . . ?
C2_33 C1_33 H1AB_33 109.3 . . ?
H1A_33 C1_33 H1AB_33 108.0 . . ?
C1_33 C2_33 H2A_33 109.5 . . ?
C1_33 C2_33 H2B_33 109.5 . . ?
H2A_33 C2_33 H2B_33 109.5 . . ?
C1_33 C2_33 H2C_33 109.5 . . ?
H2A_33 C2_33 H2C_33 109.5 . . ?
H2B_33 C2_33 H2C_33 109.5 . . ?
C6_34 C1_34 C2_34 122.20(18) . . ?
C6_34 C1_34 N5_30 119.45(18) . . ?
C2_34 C1_34 N5_30 117.79(17) . . ?
C3_34 C2_34 C1_34 117.79(19) . . ?
C3_34 C2_34 C1_35 122.12(19) . . ?
C1_34 C2_34 C1_35 120.08(17) . . ?
C4_34 C3_34 C2_34 121.0(2) . . ?
C4_34 C3_34 H3_34 119.5 . . ?
C2_34 C3_34 H3_34 119.5 . . ?
C5_34 C4_34 C3_34 120.15(19) . . ?
C5_34 C4_34 H4_34 119.9 . . ?
C3_34 C4_34 H4_34 119.9 . . ?
C4_34 C5_34 C6_34 121.1(2) . . ?
C4_34 C5_34 H5_34 119.4 . . ?
C6_34 C5_34 H5_34 119.4 . . ?
C1_34 C6_34 C5_34 117.75(19) . . ?
C1_34 C6_34 C1_36 122.86(18) . . ?
C5_34 C6_34 C1_36 119.37(19) . . ?
C2_34 C1_35 C2_35 116.39(18) . . ?
C2_34 C1_35 H1A_35 108.2 . . ?
C2_35 C1_35 H1A_35 108.2 . . ?
C2_34 C1_35 H1AB_35 108.2 . . ?
C2_35 C1_35 H1AB_35 108.2 . . ?
H1A_35 C1_35 H1AB_35 107.3 . . ?
C1_35 C2_35 H2A_35 109.5 . . ?
C1_35 C2_35 H2B_35 109.5 . . ?
H2A_35 C2_35 H2B_35 109.5 . . ?
C1_35 C2_35 H2C_35 109.5 . . ?
H2A_35 C2_35 H2C_35 109.5 . . ?
H2B_35 C2_35 H2C_35 109.5 . . ?
C6_34 C1_36 C2_36 111.77(19) . . ?
C6_34 C1_36 H1A_36 109.3 . . ?
C2_36 C1_36 H1A_36 109.3 . . ?
C6_34 C1_36 H1AB_36 109.3 . . ?
C2_36 C1_36 H1AB_36 109.3 . . ?
H1A_36 C1_36 H1AB_36 107.9 . . ?
C1_36 C2_36 H2A_36 109.5 . . ?
C1_36 C2_36 H2B_36 109.5 . . ?
H2A_36 C2_36 H2B_36 109.5 . . ?
C1_36 C2_36 H2C_36 109.5 . . ?
H2A_36 C2_36 H2C_36 109.5 . . ?
H2B_36 C2_36 H2C_36 109.5 . . ?

_refine_diff_density_max         0.743
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.053



