# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_BM002
_database_code_depnum_ccdc_archive 'CCDC 2032809'
loop_
_audit_author_name
_audit_author_address
' Dr. Krzysztof Radacki'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland
Germany
;
_audit_update_record             
;
2020-09-19 deposited with the CCDC.	2020-11-25 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         'C12 H18 B Cr N O5 Si'
_chemical_formula_sum            'C12 H18 B Cr N O5 Si'
_chemical_formula_weight         347.17

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'
O O 0.0106 0.0060 '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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.4770(15)
_cell_length_b                   13.825(2)
_cell_length_c                   19.041(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.196(8)
_cell_angle_gamma                90
_cell_volume                     1702.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7216
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      29.24


_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 (Oxford Cryostream 700).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.758
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            26302
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.821
_diffrn_reflns_theta_max         30.109
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4599
_reflns_number_gt                3845
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (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  'CIF-fill 1.2f (K.Radacki 2005-20)'
_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.
The structure shows 91:8 disorder of N(tBu)(SiMe₃) moiety.
The distances N-Si and N-C were restrained (DFIX) using data obtained from CSD
search. As there are known structures of borylens with N(SiMe₃)₂ 
group the accuracy of this parameter was higher, and thus the standard 
deviation used for this bond was set to 0.01. For the N-C distance no borylenes 
are known and a general CSD-search delivered much wider range of 
bond lengths. Here we used a standard deviation of 0.02.
For all disordered atoms the similarity restraint SIMU and rigid body restraint 
RIGU was applied to the atomic displacement parameters (ADP).
The similarity of distances N-C and N-Si in conjunction with the difference 
of structure factors of C/Si-atoms caused problem with the refinement of ADPs
of silicon and tertiary carbon. Not even the usage of ADP constrains had visible
influence on the resulting ellipsoid. Only extremely small value of standard 
deviation of 0.0005 in ISOR keyword (approximate isotropic behavior of listed 
atoms) led to reasonable shape of both ellipsoids.
All above con- and re-strains were necessary to get physically meaningful and
stable refinement. It can be assumed that these restrains has no large influence 
on the structural parameters of the rest of the molecule, but we consider this 
data only as a "connectivity proof".
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+0.7422P] 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         4599
_refine_ls_number_parameters     227
_refine_ls_number_restraints     173
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.210
_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
Cr1_1 Cr 0.32911(3) 0.17678(2) 0.55214(2) 0.01215(7) Uani 1 1 d . . . . .
N1_1 N 0.52996(18) 0.34090(9) 0.66513(6) 0.0156(2) Uani 1 1 d D . . . .
O1_1 O 0.15608(19) 0.02430(9) 0.44953(6) 0.0295(3) Uani 1 1 d . . . . .
C2_1 C 0.5729(2) 0.18533(11) 0.50180(8) 0.0185(3) Uani 1 1 d . . . . .
O2_1 O 0.71899(19) 0.19114(9) 0.47113(6) 0.0282(3) Uani 1 1 d . . . . .
C3_1 C 0.2116(2) 0.28068(11) 0.49978(8) 0.0171(3) Uani 1 1 d . . . . .
O3_1 O 0.14220(19) 0.34505(9) 0.46896(6) 0.0267(3) Uani 1 1 d . . . . .
C4_1 C 0.0885(2) 0.17394(10) 0.60419(8) 0.0162(3) Uani 1 1 d . . . . .
O4_1 O -0.05633(17) 0.17467(8) 0.63583(6) 0.0234(2) Uani 1 1 d . . . . .
C5_1 C 0.4596(2) 0.08474(11) 0.61323(8) 0.0195(3) Uani 1 1 d . . . . .
O5_1 O 0.53978(19) 0.03188(10) 0.65180(6) 0.0310(3) Uani 1 1 d . . . . .
C1_1 C 0.2194(2) 0.08132(11) 0.48803(8) 0.0186(3) Uani 1 1 d . . . . .
B1_1 B 0.4481(3) 0.27411(12) 0.61916(8) 0.0148(3) Uani 1 1 d . . . . .
C1_2 C 0.6228(3) 0.43158(15) 0.63556(9) 0.0138(3) Uani 0.9140(19) 1 d D U P A 1
C2_2 C 0.6931(3) 0.41251(13) 0.56041(8) 0.0217(4) Uani 0.9140(19) 1 d D . P A 1
H2A_2 H 0.572761 0.395660 0.529340 0.033 Uiso 0.9140(19) 1 calc R U P A 1
H2B_2 H 0.792391 0.358969 0.561611 0.033 Uiso 0.9140(19) 1 calc R U P A 1
H2C_2 H 0.758673 0.470848 0.542697 0.033 Uiso 0.9140(19) 1 calc R U P A 1
C3_2 C 0.8151(3) 0.46404(15) 0.68036(11) 0.0338(5) Uani 0.9140(19) 1 d D . P A
1
H3A_2 H 0.918823 0.412377 0.681552 0.051 Uiso 0.9140(19) 1 calc R U P A 1
H3B_2 H 0.776327 0.478044 0.728330 0.051 Uiso 0.9140(19) 1 calc R U P A 1
H3C_2 H 0.872725 0.522400 0.659769 0.051 Uiso 0.9140(19) 1 calc R U P A 1
C4_2 C 0.4619(3) 0.51343(13) 0.63148(11) 0.0312(4) Uani 0.9140(19) 1 d D . P A
1
H4A_2 H 0.521118 0.570473 0.609612 0.047 Uiso 0.9140(19) 1 calc R U P A 1
H4B_2 H 0.422759 0.529852 0.679006 0.047 Uiso 0.9140(19) 1 calc R U P A 1
H4C_2 H 0.339165 0.492122 0.603210 0.047 Uiso 0.9140(19) 1 calc R U P A 1
Si1_3 Si 0.51386(7) 0.32011(3) 0.75691(2) 0.01575(13) Uani 0.9140(19) 1 d D . P
A 1
C2_3 C 0.3415(3) 0.21454(13) 0.76794(9) 0.0246(4) Uani 0.9140(19) 1 d D . P A 1
H2A_3 H 0.206542 0.227151 0.743822 0.037 Uiso 0.9140(19) 1 calc R U P A 1
H2B_3 H 0.323647 0.203831 0.818121 0.037 Uiso 0.9140(19) 1 calc R U P A 1
H2C_3 H 0.403243 0.156914 0.747710 0.037 Uiso 0.9140(19) 1 calc R U P A 1
C3_3 C 0.3984(3) 0.42570(13) 0.79965(9) 0.0281(4) Uani 0.9140(19) 1 d D . P A 1
H3A_3 H 0.494152 0.480531 0.799023 0.042 Uiso 0.9140(19) 1 calc R U P A 1
H3B_3 H 0.371745 0.409496 0.848425 0.042 Uiso 0.9140(19) 1 calc R U P A 1
H3C_3 H 0.268019 0.443035 0.774141 0.042 Uiso 0.9140(19) 1 calc R U P A 1
C4_3 C 0.7693(3) 0.28880(14) 0.79904(9) 0.0250(4) Uani 0.9140(19) 1 d D . P A 1
H4A_3 H 0.834012 0.238427 0.771493 0.038 Uiso 0.9140(19) 1 calc R U P A 1
H4B_3 H 0.751613 0.264969 0.846802 0.038 Uiso 0.9140(19) 1 calc R U P A 1
H4C_3 H 0.857561 0.346410 0.801141 0.038 Uiso 0.9140(19) 1 calc R U P A 1
C1_12 C 0.5062(15) 0.3164(7) 0.7416(4) 0.01575(13) Uani 0.0860(19) 1 d D . P A
2
C2_12 C 0.343(3) 0.2366(12) 0.7497(7) 0.0246(4) Uani 0.0860(19) 1 d D . P A 2
H2A_12 H 0.204730 0.265384 0.746854 0.037 Uiso 0.0860(19) 1 calc R U P A 2
H2B_12 H 0.367504 0.204760 0.795439 0.037 Uiso 0.0860(19) 1 calc R U P A 2
H2C_12 H 0.353699 0.188838 0.712062 0.037 Uiso 0.0860(19) 1 calc R U P A 2
C3_12 C 0.438(3) 0.4060(11) 0.7825(5) 0.0281(4) Uani 0.0860(19) 1 d D . P A 2
H3A_12 H 0.538261 0.458175 0.777867 0.042 Uiso 0.0860(19) 1 calc R U P A 2
H3B_12 H 0.429292 0.389343 0.832337 0.042 Uiso 0.0860(19) 1 calc R U P A 2
H3C_12 H 0.301536 0.427350 0.763435 0.042 Uiso 0.0860(19) 1 calc R U P A 2
C4_12 C 0.712(2) 0.2802(13) 0.7768(6) 0.0250(4) Uani 0.0860(19) 1 d D . P A 2
H4A_12 H 0.738760 0.214144 0.761057 0.038 Uiso 0.0860(19) 1 calc R U P A 2
H4B_12 H 0.703295 0.280821 0.828023 0.038 Uiso 0.0860(19) 1 calc R U P A 2
H4C_12 H 0.824734 0.322679 0.763700 0.038 Uiso 0.0860(19) 1 calc R U P A 2
Si1_13 Si 0.6430(10) 0.4417(4) 0.6314(3) 0.0138(3) Uani 0.0860(19) 1 d D U P A
2
C2_13 C 0.700(3) 0.4231(9) 0.5378(4) 0.0217(4) Uani 0.0860(19) 1 d D . P A 2
H2A_13 H 0.572516 0.429431 0.508104 0.033 Uiso 0.0860(19) 1 calc R U P A 2
H2B_13 H 0.758411 0.358333 0.531949 0.033 Uiso 0.0860(19) 1 calc R U P A 2
H2C_13 H 0.800317 0.471772 0.523951 0.033 Uiso 0.0860(19) 1 calc R U P A 2
C3_13 C 0.8905(18) 0.4714(11) 0.6808(8) 0.0338(5) Uani 0.0860(19) 1 d D . P A 2
H3A_13 H 0.977625 0.413505 0.684574 0.051 Uiso 0.0860(19) 1 calc R U P A 2
H3B_13 H 0.861860 0.494233 0.728011 0.051 Uiso 0.0860(19) 1 calc R U P A 2
H3C_13 H 0.962395 0.522202 0.655854 0.051 Uiso 0.0860(19) 1 calc R U P A 2
C4_13 C 0.471(2) 0.5488(5) 0.6356(10) 0.0312(4) Uani 0.0860(19) 1 d D . P A 2
H4A_13 H 0.471053 0.584488 0.591096 0.047 Uiso 0.0860(19) 1 calc R U P A 2
H4B_13 H 0.520279 0.591049 0.674259 0.047 Uiso 0.0860(19) 1 calc R U P A 2
H4C_13 H 0.329538 0.527448 0.643536 0.047 Uiso 0.0860(19) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1_1 C3_1 1.8847(16) . ?
Cr1_1 C5_1 1.8913(16) . ?
Cr1_1 C4_1 1.8936(16) . ?
Cr1_1 C2_1 1.8963(16) . ?
Cr1_1 C1_1 1.9079(15) . ?
Cr1_1 B1_1 1.9809(17) . ?
N1_1 B1_1 1.359(2) . ?
N1_1 C1_12 1.512(6) . ?
N1_1 C1_2 1.513(2) . ?
N1_1 Si1_13 1.715(5) . ?
N1_1 Si1_3 1.7798(13) . ?
O1_1 C1_1 1.1373(19) . ?
C2_1 O2_1 1.142(2) . ?
C3_1 O3_1 1.1440(19) . ?
C4_1 O4_1 1.1425(19) . ?
C5_1 O5_1 1.1405(19) . ?
C1_2 C3_2 1.537(2) . ?
C1_2 C4_2 1.538(2) . ?
C1_2 C2_2 1.5482(19) . ?
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 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
Si1_3 C4_3 1.8492(16) . ?
Si1_3 C3_3 1.8495(16) . ?
Si1_3 C2_3 1.8567(16) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_12 C3_12 1.541(3) . ?
C1_12 C4_12 1.541(3) . ?
C1_12 C2_12 1.541(3) . ?
C2_12 H2A_12 0.9800 . ?
C2_12 H2B_12 0.9800 . ?
C2_12 H2C_12 0.9800 . ?
C3_12 H3A_12 0.9800 . ?
C3_12 H3B_12 0.9800 . ?
C3_12 H3C_12 0.9800 . ?
C4_12 H4A_12 0.9800 . ?
C4_12 H4B_12 0.9800 . ?
C4_12 H4C_12 0.9800 . ?
Si1_13 C3_13 1.858(3) . ?
Si1_13 C2_13 1.860(3) . ?
Si1_13 C4_13 1.860(3) . ?
C2_13 H2A_13 0.9800 . ?
C2_13 H2B_13 0.9800 . ?
C2_13 H2C_13 0.9800 . ?
C3_13 H3A_13 0.9800 . ?
C3_13 H3B_13 0.9800 . ?
C3_13 H3C_13 0.9800 . ?
C4_13 H4A_13 0.9800 . ?
C4_13 H4B_13 0.9800 . ?
C4_13 H4C_13 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3_1 Cr1_1 C5_1 172.56(7) . . ?
C3_1 Cr1_1 C4_1 88.44(6) . . ?
C5_1 Cr1_1 C4_1 90.97(6) . . ?
C3_1 Cr1_1 C2_1 90.48(7) . . ?
C5_1 Cr1_1 C2_1 89.80(7) . . ?
C4_1 Cr1_1 C2_1 177.36(6) . . ?
C3_1 Cr1_1 C1_1 93.66(7) . . ?
C5_1 Cr1_1 C1_1 93.77(7) . . ?
C4_1 Cr1_1 C1_1 91.87(6) . . ?
C2_1 Cr1_1 C1_1 90.60(6) . . ?
C3_1 Cr1_1 B1_1 87.38(7) . . ?
C5_1 Cr1_1 B1_1 85.19(7) . . ?
C4_1 Cr1_1 B1_1 88.80(6) . . ?
C2_1 Cr1_1 B1_1 88.75(7) . . ?
C1_1 Cr1_1 B1_1 178.78(7) . . ?
B1_1 N1_1 C1_12 114.3(4) . . ?
B1_1 N1_1 C1_2 118.17(12) . . ?
B1_1 N1_1 Si1_13 118.0(2) . . ?
C1_12 N1_1 Si1_13 127.6(4) . . ?
B1_1 N1_1 Si1_3 118.71(10) . . ?
C1_2 N1_1 Si1_3 123.07(10) . . ?
O2_1 C2_1 Cr1_1 179.38(15) . . ?
O3_1 C3_1 Cr1_1 178.58(14) . . ?
O4_1 C4_1 Cr1_1 178.29(13) . . ?
O5_1 C5_1 Cr1_1 177.49(15) . . ?
O1_1 C1_1 Cr1_1 179.27(14) . . ?
N1_1 B1_1 Cr1_1 179.95(16) . . ?
N1_1 C1_2 C3_2 111.23(14) . . ?
N1_1 C1_2 C4_2 110.26(14) . . ?
C3_2 C1_2 C4_2 109.83(16) . . ?
N1_1 C1_2 C2_2 110.28(13) . . ?
C3_2 C1_2 C2_2 106.97(15) . . ?
C4_2 C1_2 C2_2 108.18(14) . . ?
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 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
N1_1 Si1_3 C4_3 111.33(7) . . ?
N1_1 Si1_3 C3_3 110.60(7) . . ?
C4_3 Si1_3 C3_3 111.59(9) . . ?
N1_1 Si1_3 C2_3 107.85(7) . . ?
C4_3 Si1_3 C2_3 107.22(8) . . ?
C3_3 Si1_3 C2_3 108.07(9) . . ?
Si1_3 C2_3 H2A_3 109.5 . . ?
Si1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
Si1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
Si1_3 C3_3 H3A_3 109.5 . . ?
Si1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
Si1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
Si1_3 C4_3 H4A_3 109.5 . . ?
Si1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
Si1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
N1_1 C1_12 C3_12 110.8(3) . . ?
N1_1 C1_12 C4_12 111.1(4) . . ?
C3_12 C1_12 C4_12 108.0(4) . . ?
N1_1 C1_12 C2_12 111.3(4) . . ?
C3_12 C1_12 C2_12 107.8(4) . . ?
C4_12 C1_12 C2_12 107.7(4) . . ?
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 . . ?
C1_12 C3_12 H3A_12 109.5 . . ?
C1_12 C3_12 H3B_12 109.5 . . ?
H3A_12 C3_12 H3B_12 109.5 . . ?
C1_12 C3_12 H3C_12 109.5 . . ?
H3A_12 C3_12 H3C_12 109.5 . . ?
H3B_12 C3_12 H3C_12 109.5 . . ?
C1_12 C4_12 H4A_12 109.5 . . ?
C1_12 C4_12 H4B_12 109.5 . . ?
H4A_12 C4_12 H4B_12 109.5 . . ?
C1_12 C4_12 H4C_12 109.5 . . ?
H4A_12 C4_12 H4C_12 109.5 . . ?
H4B_12 C4_12 H4C_12 109.5 . . ?
N1_1 Si1_13 C3_13 111.4(3) . . ?
N1_1 Si1_13 C2_13 111.0(3) . . ?
C3_13 Si1_13 C2_13 107.6(3) . . ?
N1_1 Si1_13 C4_13 111.2(3) . . ?
C3_13 Si1_13 C4_13 107.8(3) . . ?
C2_13 Si1_13 C4_13 107.6(3) . . ?
Si1_13 C2_13 H2A_13 109.5 . . ?
Si1_13 C2_13 H2B_13 109.5 . . ?
H2A_13 C2_13 H2B_13 109.5 . . ?
Si1_13 C2_13 H2C_13 109.5 . . ?
H2A_13 C2_13 H2C_13 109.5 . . ?
H2B_13 C2_13 H2C_13 109.5 . . ?
Si1_13 C3_13 H3A_13 109.5 . . ?
Si1_13 C3_13 H3B_13 109.5 . . ?
H3A_13 C3_13 H3B_13 109.5 . . ?
Si1_13 C3_13 H3C_13 109.5 . . ?
H3A_13 C3_13 H3C_13 109.5 . . ?
H3B_13 C3_13 H3C_13 109.5 . . ?
Si1_13 C4_13 H4A_13 109.5 . . ?
Si1_13 C4_13 H4B_13 109.5 . . ?
H4A_13 C4_13 H4B_13 109.5 . . ?
Si1_13 C4_13 H4C_13 109.5 . . ?
H4A_13 C4_13 H4C_13 109.5 . . ?
H4B_13 C4_13 H4C_13 109.5 . . ?

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_1 N1_1 C1_2 C3_2 -143.39(15) . . . . ?
Si1_3 N1_1 C1_2 C3_2 39.19(18) . . . . ?
B1_1 N1_1 C1_2 C4_2 94.52(17) . . . . ?
Si1_3 N1_1 C1_2 C4_2 -82.90(15) . . . . ?
B1_1 N1_1 C1_2 C2_2 -24.89(19) . . . . ?
Si1_3 N1_1 C1_2 C2_2 157.69(11) . . . . ?
B1_1 N1_1 Si1_3 C4_3 108.02(13) . . . . ?
C1_2 N1_1 Si1_3 C4_3 -74.57(14) . . . . ?
B1_1 N1_1 Si1_3 C3_3 -127.32(13) . . . . ?
C1_2 N1_1 Si1_3 C3_3 50.09(15) . . . . ?
B1_1 N1_1 Si1_3 C2_3 -9.34(14) . . . . ?
C1_2 N1_1 Si1_3 C2_3 168.06(13) . . . . ?
B1_1 N1_1 C1_12 C3_12 -135.9(7) . . . . ?
Si1_13 N1_1 C1_12 C3_12 43.3(8) . . . . ?
B1_1 N1_1 C1_12 C4_12 104.1(7) . . . . ?
Si1_13 N1_1 C1_12 C4_12 -76.7(8) . . . . ?
B1_1 N1_1 C1_12 C2_12 -15.9(7) . . . . ?
Si1_13 N1_1 C1_12 C2_12 163.3(8) . . . . ?
B1_1 N1_1 Si1_13 C3_13 -136.8(6) . . . . ?
C1_12 N1_1 Si1_13 C3_13 44.1(8) . . . . ?
B1_1 N1_1 Si1_13 C2_13 -16.8(6) . . . . ?
C1_12 N1_1 Si1_13 C2_13 164.0(8) . . . . ?
B1_1 N1_1 Si1_13 C4_13 103.0(6) . . . . ?
C1_12 N1_1 Si1_13 C4_13 -76.1(8) . . . . ?

_refine_diff_density_max         0.656
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_MS156
_database_code_depnum_ccdc_archive 'CCDC 2032816'
loop_
_audit_author_name
_audit_author_address
' Dr. Krzysztof Radacki'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    
Germany
;
_audit_update_record             
;
2020-09-19 deposited with the CCDC.	2020-11-25 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         'C21 H32 B Co2 N O2 Si'
_chemical_formula_sum            'C21 H32 B Co2 N O2 Si'
_chemical_formula_weight         487.23

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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 '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        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   16.269(12)
_cell_length_b                   9.827(7)
_cell_length_c                   16.702(12)
_cell_angle_alpha                90
_cell_angle_beta                 123.96(2)
_cell_angle_gamma                90
_cell_volume                     2215(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6414
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.18


_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 (Oxford Cryostream 700).
;
_diffrn_ambient_environment      N~2~
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    1.568
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6446
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 4.166
_diffrn_reflns_number            19261
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.501
_diffrn_reflns_theta_max         31.165
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.791
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.791
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2847
_reflns_number_gt                2292
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (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  'CIF-fill 1.2f (K.Radacki 2005-20)'
_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.

The structure shows 50:50 disorder of N(tBu)(SiMe₃) moiety (two-fold axis).
The distances N-Si and N-C were restrained (DFIX) using data obtained from CSD
search. As there are known structures of borylens with N(SiMe₃)₂ 
group the accuracy of this parameter was higher, and thus the standard 
deviation used for this bond was set to 0.01. For the N-C distance no borylenes 
are known and a general CSD-search delivered much wider range of 
bond lengths. Here we used a standard deviation of 0.02.
For all disordered atoms the similarity restraint SIMU and rigid body restraint 
RIGU was applied to the atomic displacement parameters (ADP).
The similarity of distances N-C and N-Si in conjunction with the difference 
of structure factors of C/Si-atoms caused problem with the refinement of ADPs
of silicon and tertiary carbon. Not even the usage of ADP constrains had visible
influence on the resulting ellipsoid. Only extremely small value of standard 
deviation of 0.0005 in ISOR keyword (approximate isotropic behavior of listed 
atoms) led to reasonable shape of both ellipsoids.
All above con- and re-strains were necessary to get physically meaningful and
stable refinement. It can be assumed that these restrains has no large influence 
on the structural parameters of the rest of the molecule, but we consider this 
data only as a "connectivity proof".
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0606P)²+11.7096P] 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         2847
_refine_ls_number_parameters     155
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1322
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.312
_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
Co1_1 Co 0.57331(3) 0.49312(4) 0.25256(3) 0.01600(14) Uani 1 1 d . . . . .
C1_1 C 0.5414(2) 0.4245(3) 0.3455(2) 0.0203(6) Uani 1 1 d . . . . .
O1_1 O 0.56980(17) 0.3744(3) 0.42208(17) 0.0303(6) Uani 1 1 d . . . . .
B1_1 B 0.4932(10) 0.6538(5) 0.2406(9) 0.0161(15) Uani 0.5 1 d . U P A -1
N1_1 N 0.4900(4) 0.7958(4) 0.2347(4) 0.0152(11) Uani 0.5 1 d D U P A -1
C1_2 C 0.4384(5) 0.8611(6) 0.1363(7) 0.0167(3) Uani 0.5 1 d D U P A -1
C2_2 C 0.4267(6) 0.7533(9) 0.0608(5) 0.0277(11) Uani 0.5 1 d D . P A -1
H2A_2 H 0.405725 0.799251 0.000187 0.042 Uiso 0.5 1 calc R U P A -1
H2B_2 H 0.376834 0.685654 0.049034 0.042 Uiso 0.5 1 calc R U P A -1
H2C_2 H 0.490358 0.707755 0.086329 0.042 Uiso 0.5 1 calc R U P A -1
C3_2 C 0.4992(6) 0.9865(7) 0.1378(6) 0.0374(13) Uani 0.5 1 d D . P A -1
H3A_2 H 0.469764 1.019466 0.071743 0.056 Uiso 0.5 1 calc R U P A -1
H3B_2 H 0.567964 0.959014 0.165440 0.056 Uiso 0.5 1 calc R U P A -1
H3C_2 H 0.497800 1.059330 0.177098 0.056 Uiso 0.5 1 calc R U P A -1
C4_2 C 0.3362(5) 0.9090(7) 0.1161(6) 0.0321(12) Uani 0.5 1 d D U P A -1
H4A_2 H 0.296327 0.950574 0.051850 0.048 Uiso 0.5 1 calc R U P A -1
H4B_2 H 0.347764 0.975883 0.164882 0.048 Uiso 0.5 1 calc R U P A -1
H4C_2 H 0.300740 0.830472 0.118863 0.048 Uiso 0.5 1 calc R U P A -1
Si1_3 Si 0.54695(13) 0.8828(2) 0.34674(16) 0.0167(3) Uani 0.5 1 d D U P A -1
C2_3 C 0.5693(6) 0.7696(8) 0.4438(5) 0.0277(11) Uani 0.5 1 d D . P A -1
H2A_3 H 0.610304 0.816432 0.505917 0.042 Uiso 0.5 1 calc R U P A -1
H2B_3 H 0.603616 0.687557 0.443951 0.042 Uiso 0.5 1 calc R U P A -1
H2C_3 H 0.505824 0.744024 0.433570 0.042 Uiso 0.5 1 calc R U P A -1
C3_3 C 0.4754(6) 1.0265(6) 0.3458(6) 0.0374(13) Uani 0.5 1 d D . P A -1
H3A_3 H 0.513486 1.073384 0.408151 0.056 Uiso 0.5 1 calc R U P A -1
H3B_3 H 0.412861 0.993532 0.334319 0.056 Uiso 0.5 1 calc R U P A -1
H3C_3 H 0.461517 1.089869 0.294291 0.056 Uiso 0.5 1 calc R U P A -1
C4_3 C 0.6653(4) 0.9486(7) 0.3745(6) 0.0321(12) Uani 0.5 1 d D U P A -1
H4A_3 H 0.701221 0.991694 0.438316 0.048 Uiso 0.5 1 calc R U P A -1
H4B_3 H 0.653126 1.015885 0.325724 0.048 Uiso 0.5 1 calc R U P A -1
H4C_3 H 0.704867 0.873567 0.374409 0.048 Uiso 0.5 1 calc R U P A -1
C1_4 C 0.7116(2) 0.4161(3) 0.3161(2) 0.0211(6) Uani 1 1 d . . . . .
C2_4 C 0.7114(2) 0.5612(3) 0.3206(2) 0.0228(7) Uani 1 1 d . . . . .
H2_4 H 0.736688 0.614055 0.377426 0.027 Uiso 1 1 calc R U . . .
C3_4 C 0.6667(2) 0.6134(3) 0.2249(3) 0.0250(7) Uani 1 1 d . . . . .
H3_4 H 0.657874 0.706840 0.207457 0.030 Uiso 1 1 calc R U . . .
C4_4 C 0.6377(2) 0.5017(3) 0.1603(2) 0.0234(7) Uani 1 1 d . . . . .
H4_4 H 0.605702 0.507111 0.092372 0.028 Uiso 1 1 calc R U . . .
C5_4 C 0.6655(2) 0.3797(3) 0.2164(2) 0.0206(6) Uani 1 1 d . . . . .
H5_4 H 0.655245 0.289632 0.191872 0.025 Uiso 1 1 calc R U . . .
C6_4 C 0.7536(2) 0.3227(4) 0.3996(2) 0.0278(7) Uani 1 1 d . . . . .
H6A_4 H 0.826039 0.323157 0.435014 0.042 Uiso 1 1 calc R U . . .
H6B_4 H 0.728817 0.230363 0.376636 0.042 Uiso 1 1 calc R U . . .
H6C_4 H 0.733728 0.352809 0.442354 0.042 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
Co1_1 C1_1 1.790(3) 2_655 ?
Co1_1 C2_4 1.984(3) . ?
Co1_1 B1_1 1.985(11) . ?
Co1_1 C1_1 2.009(3) . ?
Co1_1 C1_4 2.023(3) . ?
Co1_1 C3_4 2.168(3) . ?
Co1_1 C5_4 2.206(3) . ?
Co1_1 C4_4 2.298(4) . ?
Co1_1 Co1_1 2.3388(19) 2_655 ?
C1_1 O1_1 1.196(4) . ?
B1_1 N1_1 1.397(6) . ?
N1_1 C1_2 1.509(10) . ?
N1_1 Si1_3 1.776(5) . ?
C1_2 C3_2 1.572(6) . ?
C1_2 C4_2 1.573(6) . ?
C1_2 C2_2 1.574(6) . ?
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 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
Si1_3 C3_3 1.825(6) . ?
Si1_3 C2_3 1.827(6) . ?
Si1_3 C4_3 1.828(6) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_4 C2_4 1.429(5) . ?
C1_4 C5_4 1.438(5) . ?
C1_4 C6_4 1.479(5) . ?
C2_4 C3_4 1.431(5) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.422(5) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.430(4) . ?
C4_4 H4_4 0.9500 . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 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_1 Co1_1 C2_4 156.85(15) 2_655 . ?
C1_1 Co1_1 B1_1 85.3(3) 2_655 . ?
C2_4 Co1_1 B1_1 105.0(4) . . ?
C1_1 Co1_1 C1_1 89.62(17) 2_655 . ?
C2_4 Co1_1 C1_1 111.67(14) . . ?
B1_1 Co1_1 C1_1 84.6(4) . . ?
C1_1 Co1_1 C1_4 128.63(14) 2_655 . ?
C2_4 Co1_1 C1_4 41.77(14) . . ?
B1_1 Co1_1 C1_4 145.6(3) . . ?
C1_1 Co1_1 C1_4 99.25(13) . . ?
C1_1 Co1_1 C3_4 120.44(15) 2_655 . ?
C2_4 Co1_1 C3_4 40.01(14) . . ?
B1_1 Co1_1 C3_4 92.5(4) . . ?
C1_1 Co1_1 C3_4 149.52(13) . . ?
C1_4 Co1_1 C3_4 67.02(14) . . ?
C1_1 Co1_1 C5_4 94.58(14) 2_655 . ?
C2_4 Co1_1 C5_4 66.54(13) . . ?
B1_1 Co1_1 C5_4 152.0(4) . . ?
C1_1 Co1_1 C5_4 123.41(13) . . ?
C1_4 Co1_1 C5_4 39.44(12) . . ?
C3_4 Co1_1 C5_4 63.44(14) . . ?
C1_1 Co1_1 C4_4 91.90(15) 2_655 . ?
C2_4 Co1_1 C4_4 64.99(14) . . ?
B1_1 Co1_1 C4_4 115.0(4) . . ?
C1_1 Co1_1 C4_4 160.37(12) . . ?
C1_4 Co1_1 C4_4 64.88(13) . . ?
C3_4 Co1_1 C4_4 36.99(12) . . ?
C5_4 Co1_1 C4_4 36.96(11) . . ?
C1_1 Co1_1 Co1_1 56.35(11) 2_655 2_655 ?
C2_4 Co1_1 Co1_1 145.74(11) . 2_655 ?
B1_1 Co1_1 Co1_1 53.0(4) . 2_655 ?
C1_1 Co1_1 Co1_1 47.89(8) . 2_655 ?
C1_4 Co1_1 Co1_1 146.28(10) . 2_655 ?
C3_4 Co1_1 Co1_1 144.48(9) . 2_655 ?
C5_4 Co1_1 Co1_1 145.62(8) . 2_655 ?
C4_4 Co1_1 Co1_1 144.41(8) . 2_655 ?
O1_1 C1_1 Co1_1 135.7(3) . 2_655 ?
O1_1 C1_1 Co1_1 148.4(2) . . ?
Co1_1 C1_1 Co1_1 75.75(13) 2_655 . ?
N1_1 B1_1 Co1_1 143.0(11) . . ?
B1_1 N1_1 C1_2 118.5(6) . . ?
B1_1 N1_1 Si1_3 115.4(6) . . ?
C1_2 N1_1 Si1_3 126.1(2) . . ?
N1_1 C1_2 C3_2 110.7(5) . . ?
N1_1 C1_2 C4_2 103.8(4) . . ?
C3_2 C1_2 C4_2 110.4(4) . . ?
N1_1 C1_2 C2_2 109.3(5) . . ?
C3_2 C1_2 C2_2 109.5(4) . . ?
C4_2 C1_2 C2_2 112.9(5) . . ?
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 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
N1_1 Si1_3 C3_3 114.1(3) . . ?
N1_1 Si1_3 C2_3 111.7(3) . . ?
C3_3 Si1_3 C2_3 106.8(3) . . ?
N1_1 Si1_3 C4_3 107.1(3) . . ?
C3_3 Si1_3 C4_3 107.7(3) . . ?
C2_3 Si1_3 C4_3 109.3(3) . . ?
Si1_3 C2_3 H2A_3 109.5 . . ?
Si1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
Si1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
Si1_3 C3_3 H3A_3 109.5 . . ?
Si1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
Si1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
Si1_3 C4_3 H4A_3 109.5 . . ?
Si1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
Si1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_4 C1_4 C5_4 107.1(3) . . ?
C2_4 C1_4 C6_4 125.6(3) . . ?
C5_4 C1_4 C6_4 127.2(3) . . ?
C2_4 C1_4 Co1_1 67.65(16) . . ?
C5_4 C1_4 Co1_1 77.18(17) . . ?
C6_4 C1_4 Co1_1 121.3(2) . . ?
C1_4 C2_4 C3_4 108.2(3) . . ?
C1_4 C2_4 Co1_1 70.58(16) . . ?
C3_4 C2_4 Co1_1 76.95(17) . . ?
C1_4 C2_4 H2_4 125.9 . . ?
C3_4 C2_4 H2_4 125.9 . . ?
Co1_1 C2_4 H2_4 118.4 . . ?
C4_4 C3_4 C2_4 108.5(3) . . ?
C4_4 C3_4 Co1_1 76.45(19) . . ?
C2_4 C3_4 Co1_1 63.04(17) . . ?
C4_4 C3_4 H3_4 125.8 . . ?
C2_4 C3_4 H3_4 125.8 . . ?
Co1_1 C3_4 H3_4 126.0 . . ?
C3_4 C4_4 C5_4 107.5(3) . . ?
C3_4 C4_4 Co1_1 66.56(19) . . ?
C5_4 C4_4 Co1_1 68.06(18) . . ?
C3_4 C4_4 H4_4 126.2 . . ?
C5_4 C4_4 H4_4 126.2 . . ?
Co1_1 C4_4 H4_4 130.7 . . ?
C4_4 C5_4 C1_4 108.6(3) . . ?
C4_4 C5_4 Co1_1 74.98(19) . . ?
C1_4 C5_4 Co1_1 63.38(16) . . ?
C4_4 C5_4 H5_4 125.7 . . ?
C1_4 C5_4 H5_4 125.7 . . ?
Co1_1 C5_4 H5_4 127.3 . . ?
C1_4 C6_4 H6A_4 109.5 . . ?
C1_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
C1_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?

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
Co1_1 B1_1 N1_1 C1_2 90.1(14) . . . . ?
Co1_1 B1_1 N1_1 Si1_3 -90.8(15) . . . . ?
B1_1 N1_1 C1_2 C3_2 -138.4(9) . . . . ?
Si1_3 N1_1 C1_2 C3_2 42.6(5) . . . . ?
B1_1 N1_1 C1_2 C4_2 103.2(9) . . . . ?
Si1_3 N1_1 C1_2 C4_2 -75.9(5) . . . . ?
B1_1 N1_1 C1_2 C2_2 -17.6(9) . . . . ?
Si1_3 N1_1 C1_2 C2_2 163.4(5) . . . . ?
B1_1 N1_1 Si1_3 C3_3 -136.4(9) . . . . ?
C1_2 N1_1 Si1_3 C3_3 42.6(5) . . . . ?
B1_1 N1_1 Si1_3 C2_3 -15.2(9) . . . . ?
C1_2 N1_1 Si1_3 C2_3 163.9(5) . . . . ?
B1_1 N1_1 Si1_3 C4_3 104.5(9) . . . . ?
C1_2 N1_1 Si1_3 C4_3 -76.4(5) . . . . ?
C5_4 C1_4 C2_4 C3_4 -0.6(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 178.3(3) . . . . ?
Co1_1 C1_4 C2_4 C3_4 -68.4(2) . . . . ?
C5_4 C1_4 C2_4 Co1_1 67.8(2) . . . . ?
C6_4 C1_4 C2_4 Co1_1 -113.4(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.7(3) . . . . ?
Co1_1 C2_4 C3_4 C4_4 -63.4(2) . . . . ?
C1_4 C2_4 C3_4 Co1_1 64.2(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.6(3) . . . . ?
Co1_1 C3_4 C4_4 C5_4 -55.7(2) . . . . ?
C2_4 C3_4 C4_4 Co1_1 55.1(2) . . . . ?
C3_4 C4_4 C5_4 C1_4 0.2(3) . . . . ?
Co1_1 C4_4 C5_4 C1_4 -54.5(2) . . . . ?
C3_4 C4_4 C5_4 Co1_1 54.8(2) . . . . ?
C2_4 C1_4 C5_4 C4_4 0.2(3) . . . . ?
C6_4 C1_4 C5_4 C4_4 -178.6(3) . . . . ?
Co1_1 C1_4 C5_4 C4_4 61.7(2) . . . . ?
C2_4 C1_4 C5_4 Co1_1 -61.43(19) . . . . ?
C6_4 C1_4 C5_4 Co1_1 119.7(3) . . . . ?

_refine_diff_density_max         1.509
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_BM008
_database_code_depnum_ccdc_archive 'CCDC 2032817'
loop_
_audit_author_name
_audit_author_address
' Dr. Krzysztof Radacki'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    
Germany
;
_audit_update_record             
;
2020-09-19 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT213_BM008               
;
PROBLEM: Atom C9_6            has ADP max/min Ratio .....        5.1 prolat
RESPONSE: The Cp* moiety shows rotational disorder, which was not refined.
;

_vrf_PLAT220_BM008               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: The Cp* moiety shows rotational disorder, which was not refined.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H51 B2 Ir N2 Si2'
_chemical_formula_sum            'C24 H51 B2 Ir N2 Si2'
_chemical_formula_weight         637.66

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

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

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

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

_cell_length_a                   8.443(4)
_cell_length_b                   35.377(19)
_cell_length_c                   10.387(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.236(14)
_cell_angle_gamma                90
_cell_volume                     3078(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      30.38


_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 (Oxford Cryostream 700).
;
_diffrn_ambient_environment      N~2~
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    4.429
_shelx_estimated_absorpt_T_min   0.331
_shelx_estimated_absorpt_T_max   0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3636
_exptl_absorpt_correction_T_max  0.4809
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 4.166
_diffrn_reflns_number            46736
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.151
_diffrn_reflns_theta_max         30.916
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8815
_reflns_number_gt                7871
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (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  'CIF-fill 1.2f (K.Radacki 2005-20)'
_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.
The structure shows 89:11 disorder of N(tBu)(SiMe₃) moiety.
The distances N-Si and N-C were restrained (DFIX) using data obtained from CSD
search. As there are known structures of borylens with N(SiMe₃)₂ 
group the accuracy of this parameter was higher, and thus the standard 
deviation used for this bond was set to 0.01. For the N-C distance no borylenes 
are known and a general CSD-search delivered much wider range of 
bond lengths. Here we used a standard deviation of 0.02.
For all disordered atoms the similarity restraint SIMU and rigid body restraint 
RIGU was applied to the atomic displacement parameters (ADP).
The similarity of distances N-C and N-Si in conjunction with the difference 
of structure factors of C/Si-atoms caused problem with the refinement of ADPs
of silicon and tertiary carbon. Not even the usage of ADP constrains had visible
influence on the resulting ellipsoid. Only extremely small value of standard 
deviation of 0.0005 in ISOR keyword (approximate isotropic behavior of listed 
atoms) led to reasonable shape of both ellipsoids.
All above con- and re-strains were necessary to get physically meaningful and
stable refinement. It can be assumed that these restrains has no large influence 
on the structural parameters of the rest of the molecule, but we consider this 
data only as a "connectivity proof".
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0129P)²+6.8694P] 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         8815
_refine_ls_number_parameters     328
_refine_ls_number_restraints     303
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0565
_refine_ls_wR_factor_gt          0.0551
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.218
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1_1 Ir 0.76507(2) 0.62203(2) 0.53258(2) 0.02078(3) Uani 1 1 d . . . . .
N1_1 N 0.6368(2) 0.69530(6) 0.6805(2) 0.0228(5) Uani 1 1 d D . . . .
B2_1 B 0.7963(4) 0.60471(9) 0.7044(3) 0.0232(6) Uani 1 1 d . . . . .
N2_1 N 0.8168(2) 0.58894(6) 0.8291(2) 0.0237(5) Uani 1 1 d D . . . .
B1_1 B 0.6937(4) 0.66354(9) 0.6199(3) 0.0223(6) Uani 1 1 d . . . . .
C1_2 C 0.4807(3) 0.69080(7) 0.7329(3) 0.0158(5) Uani 0.894(3) 1 d D U P A 1
C2_2 C 0.3635(3) 0.66655(9) 0.6400(3) 0.0296(7) Uani 0.894(3) 1 d D . P A 1
H2A_2 H 0.340750 0.679456 0.556208 0.044 Uiso 0.894(3) 1 calc R U P A 1
H2B_2 H 0.263927 0.662998 0.677796 0.044 Uiso 0.894(3) 1 calc R U P A 1
H2C_2 H 0.411892 0.641868 0.627191 0.044 Uiso 0.894(3) 1 calc R U P A 1
C3_2 C 0.3992(4) 0.72931(8) 0.7502(3) 0.0292(7) Uani 0.894(3) 1 d D . P A 1
H3A_2 H 0.374994 0.741636 0.665505 0.044 Uiso 0.894(3) 1 calc R U P A 1
H3B_2 H 0.471017 0.745425 0.807910 0.044 Uiso 0.894(3) 1 calc R U P A 1
H3C_2 H 0.299972 0.725274 0.788103 0.044 Uiso 0.894(3) 1 calc R U P A 1
C4_2 C 0.5071(4) 0.67090(10) 0.8671(3) 0.0318(7) Uani 0.894(3) 1 d D . P A 1
H4A_2 H 0.404002 0.667263 0.899349 0.048 Uiso 0.894(3) 1 calc R U P A 1
H4B_2 H 0.576191 0.686583 0.928400 0.048 Uiso 0.894(3) 1 calc R U P A 1
H4C_2 H 0.557827 0.646284 0.858113 0.048 Uiso 0.894(3) 1 calc R U P A 1
Si1_3 Si 0.75995(10) 0.73470(2) 0.69940(9) 0.0217(2) Uani 0.894(3) 1 d D . P A
1
C2_3 C 0.9511(3) 0.72332(9) 0.6361(4) 0.0332(8) Uani 0.894(3) 1 d D . P A 1
H2A_3 H 0.929012 0.715506 0.545123 0.050 Uiso 0.894(3) 1 calc R U P A 1
H2B_3 H 1.005055 0.702724 0.687380 0.050 Uiso 0.894(3) 1 calc R U P A 1
H2C_3 H 1.019879 0.745726 0.642602 0.050 Uiso 0.894(3) 1 calc R U P A 1
C3_3 C 0.8064(4) 0.74822(10) 0.8722(2) 0.0337(8) Uani 0.894(3) 1 d D . P A 1
H3A_3 H 0.888124 0.768033 0.880697 0.051 Uiso 0.894(3) 1 calc R U P A 1
H3B_3 H 0.846040 0.726093 0.923104 0.051 Uiso 0.894(3) 1 calc R U P A 1
H3C_3 H 0.709455 0.757693 0.904141 0.051 Uiso 0.894(3) 1 calc R U P A 1
C4_3 C 0.6744(4) 0.77598(7) 0.6054(3) 0.0312(7) Uani 0.894(3) 1 d D . P A 1
H4A_3 H 0.647447 0.768807 0.514147 0.047 Uiso 0.894(3) 1 calc R U P A 1
H4B_3 H 0.752829 0.796546 0.612062 0.047 Uiso 0.894(3) 1 calc R U P A 1
H4C_3 H 0.577830 0.784440 0.640254 0.047 Uiso 0.894(3) 1 calc R U P A 1
C1_12 C 0.7522(12) 0.7277(3) 0.6974(14) 0.0217(2) Uani 0.106(3) 1 d D . P A 2
C2_12 C 0.9105(16) 0.7173(6) 0.645(3) 0.0332(8) Uani 0.106(3) 1 d D . P A 2
H2A_12 H 0.902971 0.723818 0.553013 0.050 Uiso 0.106(3) 1 calc R U P A 2
H2B_12 H 0.930221 0.690130 0.656252 0.050 Uiso 0.106(3) 1 calc R U P A 2
H2C_12 H 0.998645 0.731414 0.693639 0.050 Uiso 0.106(3) 1 calc R U P A 2
C3_12 C 0.791(3) 0.7383(7) 0.8424(17) 0.0337(8) Uani 0.106(3) 1 d D . P A 2
H3A_12 H 0.873931 0.757842 0.852275 0.051 Uiso 0.106(3) 1 calc R U P A 2
H3B_12 H 0.828871 0.715890 0.892402 0.051 Uiso 0.106(3) 1 calc R U P A 2
H3C_12 H 0.694371 0.747998 0.874520 0.051 Uiso 0.106(3) 1 calc R U P A 2
C4_12 C 0.682(3) 0.7630(3) 0.623(3) 0.0312(7) Uani 0.106(3) 1 d D . P A 2
H4A_12 H 0.740262 0.785541 0.656699 0.047 Uiso 0.106(3) 1 calc R U P A 2
H4B_12 H 0.568954 0.765564 0.633872 0.047 Uiso 0.106(3) 1 calc R U P A 2
H4C_12 H 0.692285 0.760157 0.530271 0.047 Uiso 0.106(3) 1 calc R U P A 2
Si1_13 Si 0.4600(6) 0.6905(2) 0.7449(7) 0.0158(5) Uani 0.106(3) 1 d D U P A 2
C2_13 C 0.3150(14) 0.6616(6) 0.6373(18) 0.0296(7) Uani 0.106(3) 1 d D . P A 2
H2A_13 H 0.316320 0.669428 0.546960 0.044 Uiso 0.106(3) 1 calc R U P A 2
H2B_13 H 0.207586 0.665209 0.661701 0.044 Uiso 0.106(3) 1 calc R U P A 2
H2C_13 H 0.344447 0.634832 0.646478 0.044 Uiso 0.106(3) 1 calc R U P A 2
C3_13 C 0.3659(19) 0.7371(3) 0.766(3) 0.0292(7) Uani 0.106(3) 1 d D . P A 2
H3A_13 H 0.364235 0.751946 0.686494 0.044 Uiso 0.106(3) 1 calc R U P A 2
H3B_13 H 0.427360 0.750711 0.838314 0.044 Uiso 0.106(3) 1 calc R U P A 2
H3C_13 H 0.256311 0.733377 0.785739 0.044 Uiso 0.106(3) 1 calc R U P A 2
C4_13 C 0.4914(18) 0.6670(7) 0.9059(13) 0.0318(7) Uani 0.106(3) 1 d D . P A 2
H4A_13 H 0.556871 0.644311 0.900549 0.048 Uiso 0.106(3) 1 calc R U P A 2
H4B_13 H 0.387864 0.659836 0.931929 0.048 Uiso 0.106(3) 1 calc R U P A 2
H4C_13 H 0.545928 0.684412 0.970174 0.048 Uiso 0.106(3) 1 calc R U P A 2
C1_4 C 0.9745(3) 0.59647(6) 0.9094(2) 0.0281(6) Uani 1 1 d D . . . .
C2_4 C 1.0058(4) 0.63964(7) 0.9146(3) 0.0433(8) Uani 1 1 d D . . . .
H2A_4 H 1.007887 0.649275 0.826344 0.065 Uiso 1 1 calc R U . . .
H2B_4 H 1.108699 0.644666 0.966601 0.065 Uiso 1 1 calc R U . . .
H2C_4 H 0.920530 0.652274 0.954044 0.065 Uiso 1 1 calc R U . . .
C3_4 C 1.1104(3) 0.57703(11) 0.8478(3) 0.0512(10) Uani 1 1 d D . . . .
H3A_4 H 1.111952 0.586581 0.759405 0.077 Uiso 1 1 calc R U . . .
H3B_4 H 1.092544 0.549657 0.845037 0.077 Uiso 1 1 calc R U . . .
H3C_4 H 1.212805 0.582519 0.899857 0.077 Uiso 1 1 calc R U . . .
C4_4 C 0.9755(4) 0.58233(9) 1.0499(2) 0.0414(8) Uani 1 1 d D . . . .
H4A_4 H 0.952465 0.555175 1.049150 0.062 Uiso 1 1 calc R U . . .
H4B_4 H 0.893905 0.595881 1.090974 0.062 Uiso 1 1 calc R U . . .
H4C_4 H 1.080695 0.586947 1.098839 0.062 Uiso 1 1 calc R U . . .
Si1_5 Si 0.68171(11) 0.55323(2) 0.85635(8) 0.02916(18) Uani 1 1 d D . . . .
C2_5 C 0.5082(3) 0.55543(9) 0.7269(3) 0.0404(8) Uani 1 1 d D . . . .
H2A_5 H 0.545041 0.551452 0.642158 0.061 Uiso 1 1 calc R U . . .
H2B_5 H 0.457193 0.580275 0.728467 0.061 Uiso 1 1 calc R U . . .
H2C_5 H 0.431115 0.535715 0.741966 0.061 Uiso 1 1 calc R U . . .
C3_5 C 0.6022(4) 0.55878(10) 1.0134(3) 0.0478(9) Uani 1 1 d D . . . .
H3A_5 H 0.574202 0.585323 1.025335 0.072 Uiso 1 1 calc R U . . .
H3B_5 H 0.683457 0.550943 1.084114 0.072 Uiso 1 1 calc R U . . .
H3C_5 H 0.506827 0.543014 1.013839 0.072 Uiso 1 1 calc R U . . .
C4_5 C 0.7761(4) 0.50612(7) 0.8503(4) 0.0541(11) Uani 1 1 d D . . . .
H4A_5 H 0.822408 0.503534 0.768865 0.081 Uiso 1 1 calc R U . . .
H4B_5 H 0.695468 0.486424 0.855191 0.081 Uiso 1 1 calc R U . . .
H4C_5 H 0.860447 0.503473 0.923745 0.081 Uiso 1 1 calc R U . . .
C1_6 C 0.8939(4) 0.62654(8) 0.3517(3) 0.0297(6) Uani 1 1 d . . . . .
C2_6 C 0.7313(5) 0.63463(12) 0.3159(3) 0.0462(10) Uani 1 1 d . . . . .
C3_6 C 0.6427(4) 0.60104(17) 0.3386(4) 0.0685(17) Uani 1 1 d . . . . .
C4_6 C 0.7571(6) 0.57293(11) 0.3871(4) 0.0547(12) Uani 1 1 d . . . . .
C5_6 C 0.9088(4) 0.58911(9) 0.3944(3) 0.0339(7) Uani 1 1 d . . . . .
C6_6 C 1.0311(6) 0.65268(14) 0.3351(4) 0.0688(15) Uani 1 1 d . . . . .
H6A_6 H 1.068875 0.647764 0.251248 0.103 Uiso 1 1 calc R U . . .
H6B_6 H 1.118257 0.648282 0.405128 0.103 Uiso 1 1 calc R U . . .
H6C_6 H 0.995214 0.678977 0.338088 0.103 Uiso 1 1 calc R U . . .
C7_6 C 0.6650(10) 0.67097(19) 0.2554(4) 0.128(3) Uani 1 1 d . . . . .
H7A_6 H 0.684244 0.671897 0.164323 0.192 Uiso 1 1 calc R U . . .
H7B_6 H 0.717872 0.692481 0.302255 0.192 Uiso 1 1 calc R U . . .
H7C_6 H 0.549967 0.672164 0.260182 0.192 Uiso 1 1 calc R U . . .
C8_6 C 0.4651(6) 0.5959(3) 0.3095(6) 0.181(5) Uani 1 1 d . . . . .
H8A_6 H 0.411803 0.620189 0.319080 0.271 Uiso 1 1 calc R U . . .
H8B_6 H 0.429072 0.577508 0.369959 0.271 Uiso 1 1 calc R U . . .
H8C_6 H 0.438618 0.586756 0.220318 0.271 Uiso 1 1 calc R U . . .
C9_6 C 0.7252(11) 0.53194(14) 0.4164(7) 0.148(4) Uani 1 1 d . . . . .
H9A_6 H 0.609926 0.527916 0.412952 0.221 Uiso 1 1 calc R U . . .
H9B_6 H 0.777844 0.525596 0.503235 0.221 Uiso 1 1 calc R U . . .
H9C_6 H 0.767232 0.515771 0.352001 0.221 Uiso 1 1 calc R U . . .
C10_6 C 1.0667(7) 0.56939(16) 0.4339(4) 0.0801(19) Uani 1 1 d . . . . .
H10A_6 H 1.110815 0.560756 0.356079 0.120 Uiso 1 1 calc R U . . .
H10B_6 H 1.049992 0.547611 0.488876 0.120 Uiso 1 1 calc R U . . .
H10C_6 H 1.141519 0.587037 0.482154 0.120 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1_1 B1_1 1.865(3) . ?
Ir1_1 B2_1 1.874(3) . ?
Ir1_1 C3_6 2.270(3) . ?
Ir1_1 C2_6 2.277(4) . ?
Ir1_1 C1_6 2.292(3) . ?
Ir1_1 C4_6 2.298(3) . ?
Ir1_1 C5_6 2.308(3) . ?
N1_1 B1_1 1.402(4) . ?
N1_1 C1_2 1.497(3) . ?
N1_1 C1_12 1.500(5) . ?
N1_1 Si1_13 1.719(4) . ?
N1_1 Si1_3 1.735(2) . ?
B2_1 N2_1 1.402(4) . ?
N2_1 C1_4 1.503(3) . ?
N2_1 Si1_5 1.748(2) . ?
C1_2 C3_2 1.547(2) . ?
C1_2 C2_2 1.551(2) . ?
C1_2 C4_2 1.552(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 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
Si1_3 C3_3 1.851(2) . ?
Si1_3 C4_3 1.852(2) . ?
Si1_3 C2_3 1.862(2) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_12 C3_12 1.548(3) . ?
C1_12 C4_12 1.548(3) . ?
C1_12 C2_12 1.548(3) . ?
C2_12 H2A_12 0.9800 . ?
C2_12 H2B_12 0.9800 . ?
C2_12 H2C_12 0.9800 . ?
C3_12 H3A_12 0.9800 . ?
C3_12 H3B_12 0.9800 . ?
C3_12 H3C_12 0.9800 . ?
C4_12 H4A_12 0.9800 . ?
C4_12 H4B_12 0.9800 . ?
C4_12 H4C_12 0.9800 . ?
Si1_13 C3_13 1.857(3) . ?
Si1_13 C4_13 1.857(3) . ?
Si1_13 C2_13 1.858(3) . ?
C2_13 H2A_13 0.9800 . ?
C2_13 H2B_13 0.9800 . ?
C2_13 H2C_13 0.9800 . ?
C3_13 H3A_13 0.9800 . ?
C3_13 H3B_13 0.9800 . ?
C3_13 H3C_13 0.9800 . ?
C4_13 H4A_13 0.9800 . ?
C4_13 H4B_13 0.9800 . ?
C4_13 H4C_13 0.9800 . ?
C1_4 C4_4 1.542(2) . ?
C1_4 C3_4 1.543(2) . ?
C1_4 C2_4 1.549(2) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
Si1_5 C3_5 1.851(2) . ?
Si1_5 C4_5 1.852(2) . ?
Si1_5 C2_5 1.861(2) . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C1_6 C5_6 1.397(4) . ?
C1_6 C2_6 1.406(5) . ?
C1_6 C6_6 1.509(5) . ?
C2_6 C3_6 1.439(7) . ?
C2_6 C7_6 1.508(6) . ?
C3_6 C4_6 1.433(7) . ?
C3_6 C8_6 1.503(6) . ?
C4_6 C5_6 1.396(5) . ?
C4_6 C9_6 1.513(6) . ?
C5_6 C10_6 1.515(5) . ?
C6_6 H6A_6 0.9800 . ?
C6_6 H6B_6 0.9800 . ?
C6_6 H6C_6 0.9800 . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 0.9800 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_6 H9A_6 0.9800 . ?
C9_6 H9B_6 0.9800 . ?
C9_6 H9C_6 0.9800 . ?
C10_6 H10A_6 0.9800 . ?
C10_6 H10B_6 0.9800 . ?
C10_6 H10C_6 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
B1_1 Ir1_1 B2_1 79.03(14) . . ?
B1_1 Ir1_1 C3_6 123.38(17) . . ?
B2_1 Ir1_1 C3_6 137.05(19) . . ?
B1_1 Ir1_1 C2_6 108.58(13) . . ?
B2_1 Ir1_1 C2_6 172.11(13) . . ?
C3_6 Ir1_1 C2_6 36.90(18) . . ?
B1_1 Ir1_1 C1_6 124.02(12) . . ?
B2_1 Ir1_1 C1_6 141.18(13) . . ?
C3_6 Ir1_1 C1_6 60.33(13) . . ?
C2_6 Ir1_1 C1_6 35.84(13) . . ?
B1_1 Ir1_1 C4_6 158.50(17) . . ?
B2_1 Ir1_1 C4_6 111.60(15) . . ?
C3_6 Ir1_1 C4_6 36.56(18) . . ?
C2_6 Ir1_1 C4_6 60.54(15) . . ?
C1_6 Ir1_1 C4_6 59.40(12) . . ?
B1_1 Ir1_1 C5_6 157.95(13) . . ?
B2_1 Ir1_1 C5_6 113.90(13) . . ?
C3_6 Ir1_1 C5_6 59.96(14) . . ?
C2_6 Ir1_1 C5_6 59.63(12) . . ?
C1_6 Ir1_1 C5_6 35.36(11) . . ?
C4_6 Ir1_1 C5_6 35.29(14) . . ?
B1_1 N1_1 C1_2 116.5(2) . . ?
B1_1 N1_1 C1_12 114.2(5) . . ?
B1_1 N1_1 Si1_13 117.3(3) . . ?
C1_12 N1_1 Si1_13 127.8(4) . . ?
B1_1 N1_1 Si1_3 117.39(19) . . ?
C1_2 N1_1 Si1_3 125.94(15) . . ?
N2_1 B2_1 Ir1_1 175.6(2) . . ?
B2_1 N2_1 C1_4 116.1(2) . . ?
B2_1 N2_1 Si1_5 115.48(19) . . ?
C1_4 N2_1 Si1_5 126.08(15) . . ?
N1_1 B1_1 Ir1_1 177.6(2) . . ?
N1_1 C1_2 C3_2 111.92(19) . . ?
N1_1 C1_2 C2_2 110.73(19) . . ?
C3_2 C1_2 C2_2 107.5(2) . . ?
N1_1 C1_2 C4_2 110.0(2) . . ?
C3_2 C1_2 C4_2 108.1(2) . . ?
C2_2 C1_2 C4_2 108.4(2) . . ?
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 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
N1_1 Si1_3 C3_3 111.59(13) . . ?
N1_1 Si1_3 C4_3 112.68(13) . . ?
C3_3 Si1_3 C4_3 109.15(14) . . ?
N1_1 Si1_3 C2_3 108.68(12) . . ?
C3_3 Si1_3 C2_3 108.13(15) . . ?
C4_3 Si1_3 C2_3 106.39(14) . . ?
Si1_3 C2_3 H2A_3 109.5 . . ?
Si1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
Si1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
Si1_3 C3_3 H3A_3 109.5 . . ?
Si1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
Si1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
Si1_3 C4_3 H4A_3 109.5 . . ?
Si1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
Si1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
N1_1 C1_12 C3_12 110.7(3) . . ?
N1_1 C1_12 C4_12 110.8(3) . . ?
C3_12 C1_12 C4_12 108.2(3) . . ?
N1_1 C1_12 C2_12 110.8(3) . . ?
C3_12 C1_12 C2_12 108.2(3) . . ?
C4_12 C1_12 C2_12 108.0(3) . . ?
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 . . ?
C1_12 C3_12 H3A_12 109.5 . . ?
C1_12 C3_12 H3B_12 109.5 . . ?
H3A_12 C3_12 H3B_12 109.5 . . ?
C1_12 C3_12 H3C_12 109.5 . . ?
H3A_12 C3_12 H3C_12 109.5 . . ?
H3B_12 C3_12 H3C_12 109.5 . . ?
C1_12 C4_12 H4A_12 109.5 . . ?
C1_12 C4_12 H4B_12 109.5 . . ?
H4A_12 C4_12 H4B_12 109.5 . . ?
C1_12 C4_12 H4C_12 109.5 . . ?
H4A_12 C4_12 H4C_12 109.5 . . ?
H4B_12 C4_12 H4C_12 109.5 . . ?
N1_1 Si1_13 C3_13 111.4(3) . . ?
N1_1 Si1_13 C4_13 111.2(3) . . ?
C3_13 Si1_13 C4_13 107.7(3) . . ?
N1_1 Si1_13 C2_13 111.1(3) . . ?
C3_13 Si1_13 C2_13 107.6(3) . . ?
C4_13 Si1_13 C2_13 107.7(3) . . ?
Si1_13 C2_13 H2A_13 109.5 . . ?
Si1_13 C2_13 H2B_13 109.5 . . ?
H2A_13 C2_13 H2B_13 109.5 . . ?
Si1_13 C2_13 H2C_13 109.5 . . ?
H2A_13 C2_13 H2C_13 109.5 . . ?
H2B_13 C2_13 H2C_13 109.5 . . ?
Si1_13 C3_13 H3A_13 109.5 . . ?
Si1_13 C3_13 H3B_13 109.5 . . ?
H3A_13 C3_13 H3B_13 109.5 . . ?
Si1_13 C3_13 H3C_13 109.5 . . ?
H3A_13 C3_13 H3C_13 109.5 . . ?
H3B_13 C3_13 H3C_13 109.5 . . ?
Si1_13 C4_13 H4A_13 109.5 . . ?
Si1_13 C4_13 H4B_13 109.5 . . ?
H4A_13 C4_13 H4B_13 109.5 . . ?
Si1_13 C4_13 H4C_13 109.5 . . ?
H4A_13 C4_13 H4C_13 109.5 . . ?
H4B_13 C4_13 H4C_13 109.5 . . ?
N2_1 C1_4 C4_4 111.4(2) . . ?
N2_1 C1_4 C3_4 110.1(2) . . ?
C4_4 C1_4 C3_4 109.4(2) . . ?
N2_1 C1_4 C2_4 109.22(19) . . ?
C4_4 C1_4 C2_4 107.8(2) . . ?
C3_4 C1_4 C2_4 108.8(2) . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
C1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
C1_4 C3_4 H3A_4 109.5 . . ?
C1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C1_4 C4_4 H4A_4 109.5 . . ?
C1_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C1_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
N2_1 Si1_5 C3_5 112.46(13) . . ?
N2_1 Si1_5 C4_5 110.64(14) . . ?
C3_5 Si1_5 C4_5 109.31(15) . . ?
N2_1 Si1_5 C2_5 108.85(12) . . ?
C3_5 Si1_5 C2_5 107.01(15) . . ?
C4_5 Si1_5 C2_5 108.43(15) . . ?
Si1_5 C2_5 H2A_5 109.5 . . ?
Si1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
Si1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
Si1_5 C3_5 H3A_5 109.5 . . ?
Si1_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
Si1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
Si1_5 C4_5 H4A_5 109.5 . . ?
Si1_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
Si1_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C5_6 C1_6 C2_6 108.9(3) . . ?
C5_6 C1_6 C6_6 125.2(4) . . ?
C2_6 C1_6 C6_6 125.7(4) . . ?
C5_6 C1_6 Ir1_1 72.96(17) . . ?
C2_6 C1_6 Ir1_1 71.5(2) . . ?
C6_6 C1_6 Ir1_1 125.9(2) . . ?
C1_6 C2_6 C3_6 107.4(3) . . ?
C1_6 C2_6 C7_6 125.6(5) . . ?
C3_6 C2_6 C7_6 126.8(5) . . ?
C1_6 C2_6 Ir1_1 72.67(19) . . ?
C3_6 C2_6 Ir1_1 71.3(2) . . ?
C7_6 C2_6 Ir1_1 125.0(3) . . ?
C4_6 C3_6 C2_6 106.8(3) . . ?
C4_6 C3_6 C8_6 126.8(7) . . ?
C2_6 C3_6 C8_6 126.3(7) . . ?
C4_6 C3_6 Ir1_1 72.8(2) . . ?
C2_6 C3_6 Ir1_1 71.79(19) . . ?
C8_6 C3_6 Ir1_1 123.3(3) . . ?
C5_6 C4_6 C3_6 107.9(3) . . ?
C5_6 C4_6 C9_6 124.6(6) . . ?
C3_6 C4_6 C9_6 127.3(5) . . ?
C5_6 C4_6 Ir1_1 72.76(19) . . ?
C3_6 C4_6 Ir1_1 70.7(2) . . ?
C9_6 C4_6 Ir1_1 125.7(3) . . ?
C4_6 C5_6 C1_6 109.0(3) . . ?
C4_6 C5_6 C10_6 126.6(4) . . ?
C1_6 C5_6 C10_6 124.3(4) . . ?
C4_6 C5_6 Ir1_1 71.95(19) . . ?
C1_6 C5_6 Ir1_1 71.68(17) . . ?
C10_6 C5_6 Ir1_1 125.3(2) . . ?
C1_6 C6_6 H6A_6 109.5 . . ?
C1_6 C6_6 H6B_6 109.5 . . ?
H6A_6 C6_6 H6B_6 109.5 . . ?
C1_6 C6_6 H6C_6 109.5 . . ?
H6A_6 C6_6 H6C_6 109.5 . . ?
H6B_6 C6_6 H6C_6 109.5 . . ?
C2_6 C7_6 H7A_6 109.5 . . ?
C2_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
C2_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
C3_6 C8_6 H8A_6 109.5 . . ?
C3_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C3_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C4_6 C9_6 H9A_6 109.5 . . ?
C4_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
C4_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C5_6 C10_6 H10A_6 109.5 . . ?
C5_6 C10_6 H10B_6 109.5 . . ?
H10A_6 C10_6 H10B_6 109.5 . . ?
C5_6 C10_6 H10C_6 109.5 . . ?
H10A_6 C10_6 H10C_6 109.5 . . ?
H10B_6 C10_6 H10C_6 109.5 . . ?

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_1 N1_1 C1_2 C3_2 -158.8(2) . . . . ?
Si1_3 N1_1 C1_2 C3_2 26.7(3) . . . . ?
B1_1 N1_1 C1_2 C2_2 -38.8(3) . . . . ?
Si1_3 N1_1 C1_2 C2_2 146.7(2) . . . . ?
B1_1 N1_1 C1_2 C4_2 81.0(3) . . . . ?
Si1_3 N1_1 C1_2 C4_2 -93.5(2) . . . . ?
B1_1 N1_1 Si1_3 C3_3 -121.4(2) . . . . ?
C1_2 N1_1 Si1_3 C3_3 53.0(2) . . . . ?
B1_1 N1_1 Si1_3 C4_3 115.3(2) . . . . ?
C1_2 N1_1 Si1_3 C4_3 -70.2(2) . . . . ?
B1_1 N1_1 Si1_3 C2_3 -2.3(2) . . . . ?
C1_2 N1_1 Si1_3 C2_3 172.2(2) . . . . ?
B1_1 N1_1 C1_12 C3_12 -121.4(10) . . . . ?
Si1_13 N1_1 C1_12 C3_12 49.0(12) . . . . ?
B1_1 N1_1 C1_12 C4_12 118.5(10) . . . . ?
Si1_13 N1_1 C1_12 C4_12 -71.0(12) . . . . ?
B1_1 N1_1 C1_12 C2_12 -1.4(11) . . . . ?
Si1_13 N1_1 C1_12 C2_12 169.1(12) . . . . ?
B1_1 N1_1 Si1_13 C3_13 -159.5(9) . . . . ?
C1_12 N1_1 Si1_13 C3_13 30.3(12) . . . . ?
B1_1 N1_1 Si1_13 C4_13 80.3(9) . . . . ?
C1_12 N1_1 Si1_13 C4_13 -89.9(12) . . . . ?
B1_1 N1_1 Si1_13 C2_13 -39.5(9) . . . . ?
C1_12 N1_1 Si1_13 C2_13 150.3(12) . . . . ?
B2_1 N2_1 C1_4 C4_4 172.6(2) . . . . ?
Si1_5 N2_1 C1_4 C4_4 -25.8(3) . . . . ?
B2_1 N2_1 C1_4 C3_4 -65.8(3) . . . . ?
Si1_5 N2_1 C1_4 C3_4 95.8(2) . . . . ?
B2_1 N2_1 C1_4 C2_4 53.5(3) . . . . ?
Si1_5 N2_1 C1_4 C2_4 -144.9(2) . . . . ?
B2_1 N2_1 Si1_5 C3_5 -135.2(2) . . . . ?
C1_4 N2_1 Si1_5 C3_5 63.1(2) . . . . ?
B2_1 N2_1 Si1_5 C4_5 102.2(2) . . . . ?
C1_4 N2_1 Si1_5 C4_5 -59.5(2) . . . . ?
B2_1 N2_1 Si1_5 C2_5 -16.8(2) . . . . ?
C1_4 N2_1 Si1_5 C2_5 -178.50(19) . . . . ?
C5_6 C1_6 C2_6 C3_6 0.5(4) . . . . ?
C6_6 C1_6 C2_6 C3_6 175.3(3) . . . . ?
Ir1_1 C1_6 C2_6 C3_6 -63.3(2) . . . . ?
C5_6 C1_6 C2_6 C7_6 -175.2(3) . . . . ?
C6_6 C1_6 C2_6 C7_6 -0.4(5) . . . . ?
Ir1_1 C1_6 C2_6 C7_6 121.0(4) . . . . ?
C5_6 C1_6 C2_6 Ir1_1 63.8(2) . . . . ?
C6_6 C1_6 C2_6 Ir1_1 -121.4(3) . . . . ?
C1_6 C2_6 C3_6 C4_6 -0.7(4) . . . . ?
C7_6 C2_6 C3_6 C4_6 175.0(4) . . . . ?
Ir1_1 C2_6 C3_6 C4_6 -64.8(2) . . . . ?
C1_6 C2_6 C3_6 C8_6 -177.4(3) . . . . ?
C7_6 C2_6 C3_6 C8_6 -1.8(6) . . . . ?
Ir1_1 C2_6 C3_6 C8_6 118.4(4) . . . . ?
C1_6 C2_6 C3_6 Ir1_1 64.2(2) . . . . ?
C7_6 C2_6 C3_6 Ir1_1 -120.2(4) . . . . ?
C2_6 C3_6 C4_6 C5_6 0.5(4) . . . . ?
C8_6 C3_6 C4_6 C5_6 177.3(4) . . . . ?
Ir1_1 C3_6 C4_6 C5_6 -63.7(2) . . . . ?
C2_6 C3_6 C4_6 C9_6 -175.2(4) . . . . ?
C8_6 C3_6 C4_6 C9_6 1.6(6) . . . . ?
Ir1_1 C3_6 C4_6 C9_6 120.7(4) . . . . ?
C2_6 C3_6 C4_6 Ir1_1 64.2(2) . . . . ?
C8_6 C3_6 C4_6 Ir1_1 -119.1(4) . . . . ?
C3_6 C4_6 C5_6 C1_6 -0.2(4) . . . . ?
C9_6 C4_6 C5_6 C1_6 175.6(4) . . . . ?
Ir1_1 C4_6 C5_6 C1_6 -62.5(2) . . . . ?
C3_6 C4_6 C5_6 C10_6 -176.7(3) . . . . ?
C9_6 C4_6 C5_6 C10_6 -0.8(6) . . . . ?
Ir1_1 C4_6 C5_6 C10_6 121.0(3) . . . . ?
C3_6 C4_6 C5_6 Ir1_1 62.3(2) . . . . ?
C9_6 C4_6 C5_6 Ir1_1 -121.9(4) . . . . ?
C2_6 C1_6 C5_6 C4_6 -0.2(4) . . . . ?
C6_6 C1_6 C5_6 C4_6 -175.0(3) . . . . ?
Ir1_1 C1_6 C5_6 C4_6 62.7(2) . . . . ?
C2_6 C1_6 C5_6 C10_6 176.3(3) . . . . ?
C6_6 C1_6 C5_6 C10_6 1.6(5) . . . . ?
Ir1_1 C1_6 C5_6 C10_6 -120.8(3) . . . . ?
C2_6 C1_6 C5_6 Ir1_1 -62.9(2) . . . . ?
C6_6 C1_6 C5_6 Ir1_1 122.3(3) . . . . ?

_refine_diff_density_max         1.111
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_BM010
_database_code_depnum_ccdc_archive 'CCDC 2032810'
loop_
_audit_author_name
_audit_author_address
' Dr. Krzysztof Radacki'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    
Germany
;
_audit_update_record             
;
2020-09-19 deposited with the CCDC.	2020-11-25 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         'C12 H18 B Mo N O5 Si'
_chemical_formula_sum            'C12 H18 B Mo N O5 Si'
_chemical_formula_weight         391.11

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'
O O 0.0106 0.0060 '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'
Mo Mo -1.6832 0.6857 '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                   15.031(4)
_cell_length_b                   6.6210(14)
_cell_length_c                   18.182(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.893(12)
_cell_angle_gamma                90
_cell_volume                     1740.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      31.91


_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 (Oxford Cryostream 700).
;
_diffrn_ambient_environment      N~2~
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.838
_shelx_estimated_absorpt_T_min   0.679
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6408
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            33259
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.409
_diffrn_reflns_theta_max         32.672
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5423
_reflns_number_gt                4632
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (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  'CIF-fill 1.2f (K.Radacki 2005-20)'
_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)+(0.0200P)²+1.0045P] 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         5423
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0610
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_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
Mo1_1 Mo 0.30229(2) 0.58865(2) 0.23321(2) 0.01536(4) Uani 1 1 d . . . . .
O1_1 O 0.39535(11) 0.7252(2) 0.10209(8) 0.0388(4) Uani 1 1 d . . . . .
C2_1 C 0.40940(13) 0.7204(3) 0.31357(10) 0.0214(4) Uani 1 1 d . . . . .
O2_1 O 0.46732(10) 0.7928(2) 0.35978(8) 0.0319(3) Uani 1 1 d . . . . .
C3_1 C 0.22667(13) 0.8486(3) 0.22383(10) 0.0231(4) Uani 1 1 d . . . . .
O3_1 O 0.18238(11) 0.9906(2) 0.21772(10) 0.0379(4) Uani 1 1 d . . . . .
C4_1 C 0.18846(13) 0.4569(3) 0.16167(10) 0.0219(4) Uani 1 1 d . . . . .
O4_1 O 0.12281(10) 0.3850(2) 0.12296(8) 0.0318(3) Uani 1 1 d . . . . .
C5_1 C 0.37009(13) 0.3178(3) 0.24140(10) 0.0224(4) Uani 1 1 d . . . . .
O5_1 O 0.40559(11) 0.1650(2) 0.24574(9) 0.0346(3) Uani 1 1 d . . . . .
C1_1 C 0.36089(13) 0.6773(3) 0.14772(10) 0.0239(4) Uani 1 1 d . . . . .
N1_1 N 0.23445(10) 0.4196(2) 0.39177(8) 0.0184(3) Uani 1 1 d . . . . .
B1_1 B 0.25720(13) 0.4900(3) 0.32893(11) 0.0179(4) Uani 1 1 d . . . . .
C1_2 C 0.30176(12) 0.2820(3) 0.44782(9) 0.0197(3) Uani 1 1 d . . . . .
C2_2 C 0.40113(14) 0.3531(4) 0.45376(12) 0.0349(5) Uani 1 1 d . . . . .
H2A_2 H 0.413599 0.338898 0.403852 0.052 Uiso 1 1 calc R U . . .
H2B_2 H 0.445117 0.270473 0.491597 0.052 Uiso 1 1 calc R U . . .
H2C_2 H 0.407848 0.494997 0.469593 0.052 Uiso 1 1 calc R U . . .
C3_2 C 0.28845(17) 0.0664(3) 0.41715(12) 0.0357(5) Uani 1 1 d . . . . .
H3A_2 H 0.224759 0.023070 0.412347 0.054 Uiso 1 1 calc R U . . .
H3B_2 H 0.331474 -0.023829 0.452502 0.054 Uiso 1 1 calc R U . . .
H3C_2 H 0.300550 0.061333 0.366884 0.054 Uiso 1 1 calc R U . . .
C4_2 C 0.28657(15) 0.2938(3) 0.52683(10) 0.0299(4) Uani 1 1 d . . . . .
H4A_2 H 0.293588 0.433979 0.544756 0.045 Uiso 1 1 calc R U . . .
H4B_2 H 0.332182 0.208724 0.562264 0.045 Uiso 1 1 calc R U . . .
H4C_2 H 0.224111 0.246219 0.524493 0.045 Uiso 1 1 calc R U . . .
Si1_3 Si 0.12031(4) 0.47498(8) 0.39817(3) 0.02198(11) Uani 1 1 d . . . . .
C2_3 C 0.06156(14) 0.6183(3) 0.31049(12) 0.0326(5) Uani 1 1 d . . . . .
H2A_3 H 0.093510 0.747105 0.309996 0.049 Uiso 1 1 calc R U . . .
H2B_3 H -0.002814 0.644097 0.309968 0.049 Uiso 1 1 calc R U . . .
H2C_3 H 0.062976 0.539315 0.265241 0.049 Uiso 1 1 calc R U . . .
C3_3 C 0.12230(17) 0.6360(3) 0.48254(12) 0.0366(5) Uani 1 1 d . . . . .
H3A_3 H 0.173980 0.731404 0.491107 0.055 Uiso 1 1 calc R U . . .
H3B_3 H 0.129964 0.550464 0.527841 0.055 Uiso 1 1 calc R U . . .
H3C_3 H 0.064021 0.710875 0.473092 0.055 Uiso 1 1 calc R U . . .
C4_3 C 0.05525(14) 0.2380(3) 0.40043(12) 0.0325(4) Uani 1 1 d . . . . .
H4A_3 H -0.010274 0.269531 0.393269 0.049 Uiso 1 1 calc R U . . .
H4B_3 H 0.079979 0.170985 0.449888 0.049 Uiso 1 1 calc R U . . .
H4C_3 H 0.061682 0.148220 0.359337 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1_1 C4_1 2.040(2) . ?
Mo1_1 C3_1 2.044(2) . ?
Mo1_1 C5_1 2.0480(19) . ?
Mo1_1 C2_1 2.0494(19) . ?
Mo1_1 C1_1 2.0703(18) . ?
Mo1_1 B1_1 2.1356(19) . ?
O1_1 C1_1 1.137(2) . ?
C2_1 O2_1 1.137(2) . ?
C3_1 O3_1 1.140(2) . ?
C4_1 O4_1 1.147(2) . ?
C5_1 O5_1 1.136(2) . ?
N1_1 B1_1 1.361(2) . ?
N1_1 C1_2 1.526(2) . ?
N1_1 Si1_3 1.7892(16) . ?
C1_2 C4_2 1.517(2) . ?
C1_2 C3_2 1.526(3) . ?
C1_2 C2_2 1.541(3) . ?
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 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
Si1_3 C4_3 1.855(2) . ?
Si1_3 C2_3 1.858(2) . ?
Si1_3 C3_3 1.862(2) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 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
C4_1 Mo1_1 C3_1 87.52(7) . . ?
C4_1 Mo1_1 C5_1 89.18(7) . . ?
C3_1 Mo1_1 C5_1 176.23(7) . . ?
C4_1 Mo1_1 C2_1 174.07(7) . . ?
C3_1 Mo1_1 C2_1 90.65(7) . . ?
C5_1 Mo1_1 C2_1 92.45(7) . . ?
C4_1 Mo1_1 C1_1 95.60(7) . . ?
C3_1 Mo1_1 C1_1 92.28(7) . . ?
C5_1 Mo1_1 C1_1 89.85(7) . . ?
C2_1 Mo1_1 C1_1 90.11(7) . . ?
C4_1 Mo1_1 B1_1 89.48(7) . . ?
C3_1 Mo1_1 B1_1 91.84(7) . . ?
C5_1 Mo1_1 B1_1 86.31(7) . . ?
C2_1 Mo1_1 B1_1 84.94(7) . . ?
C1_1 Mo1_1 B1_1 173.59(7) . . ?
O2_1 C2_1 Mo1_1 177.88(15) . . ?
O3_1 C3_1 Mo1_1 178.13(17) . . ?
O4_1 C4_1 Mo1_1 177.80(16) . . ?
O5_1 C5_1 Mo1_1 178.22(16) . . ?
O1_1 C1_1 Mo1_1 178.17(17) . . ?
B1_1 N1_1 C1_2 119.48(15) . . ?
B1_1 N1_1 Si1_3 116.76(13) . . ?
C1_2 N1_1 Si1_3 123.45(11) . . ?
N1_1 B1_1 Mo1_1 175.78(15) . . ?
C4_2 C1_2 C3_2 110.83(16) . . ?
C4_2 C1_2 N1_1 110.94(15) . . ?
C3_2 C1_2 N1_1 108.55(14) . . ?
C4_2 C1_2 C2_2 108.20(15) . . ?
C3_2 C1_2 C2_2 109.81(18) . . ?
N1_1 C1_2 C2_2 108.48(14) . . ?
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 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
N1_1 Si1_3 C4_3 110.42(9) . . ?
N1_1 Si1_3 C2_3 106.72(8) . . ?
C4_3 Si1_3 C2_3 108.75(10) . . ?
N1_1 Si1_3 C3_3 111.81(9) . . ?
C4_3 Si1_3 C3_3 110.84(10) . . ?
C2_3 Si1_3 C3_3 108.14(11) . . ?
Si1_3 C2_3 H2A_3 109.5 . . ?
Si1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
Si1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
Si1_3 C3_3 H3A_3 109.5 . . ?
Si1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
Si1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
Si1_3 C4_3 H4A_3 109.5 . . ?
Si1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
Si1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?

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_1 N1_1 C1_2 C4_2 155.31(17) . . . . ?
Si1_3 N1_1 C1_2 C4_2 -31.4(2) . . . . ?
B1_1 N1_1 C1_2 C3_2 -82.7(2) . . . . ?
Si1_3 N1_1 C1_2 C3_2 90.58(17) . . . . ?
B1_1 N1_1 C1_2 C2_2 36.6(2) . . . . ?
Si1_3 N1_1 C1_2 C2_2 -150.15(14) . . . . ?
B1_1 N1_1 Si1_3 C4_3 119.03(14) . . . . ?
C1_2 N1_1 Si1_3 C4_3 -54.40(15) . . . . ?
B1_1 N1_1 Si1_3 C2_3 0.99(16) . . . . ?
C1_2 N1_1 Si1_3 C2_3 -172.44(14) . . . . ?
B1_1 N1_1 Si1_3 C3_3 -117.06(15) . . . . ?
C1_2 N1_1 Si1_3 C3_3 69.50(16) . . . . ?

_refine_diff_density_max         0.479
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_BM006
_database_code_depnum_ccdc_archive 'CCDC 2032813'
loop_
_audit_author_name
_audit_author_address
' Dr. Krzysztof Radacki'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    
Germany
;
_audit_update_record             
;
2020-09-19 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT094_BM006               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.68 Report
RESPONSE: We have collected data from to different polymorphs of this compound.
The other crystal was of higher quality. The data for this monoclinic structure
are given only to complete the results.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H28 B N Ni2 O Si'
_chemical_formula_sum            'C18 H28 B N Ni2 O Si'
_chemical_formula_weight         430.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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'
Ni Ni 0.3393 1.1124 '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                   12.436(3)
_cell_length_b                   9.8525(18)
_cell_length_c                   16.497(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.081(14)
_cell_angle_gamma                90
_cell_volume                     2010.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      32.33


_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 (Oxford Cryostream 700).
;
_diffrn_ambient_environment      N~2~
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.937
_shelx_estimated_absorpt_T_min   0.594
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            39104
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.647
_diffrn_reflns_theta_max         32.782
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6217
_reflns_number_gt                4810
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (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  'CIF-fill 1.2f (K.Radacki 2005-20)'
_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)+(0.0469P)²+0.9739P] 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         6217
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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
Ni1_1 Ni 0.75002(2) 0.48006(3) 0.45898(2) 0.01477(7) Uani 1 1 d . . . . .
O1_1 O 0.62773(14) 0.67829(17) 0.36336(10) 0.0309(4) Uani 1 1 d . . . . .
C1_1 C 0.69055(17) 0.5904(2) 0.37550(12) 0.0189(4) Uani 1 1 d . . . . .
N1_1 N 0.69636(13) 0.19685(16) 0.37655(10) 0.0152(3) Uani 1 1 d . . . . .
B1_1 B 0.73185(18) 0.3303(2) 0.38346(13) 0.0140(4) Uani 1 1 d . . . . .
Ni2_1 Ni 0.78012(2) 0.48084(3) 0.32113(2) 0.01396(7) Uani 1 1 d . . . . .
C1_2 C 0.57492(16) 0.1733(2) 0.36817(14) 0.0208(4) Uani 1 1 d . . . . .
C2_2 C 0.51828(18) 0.2932(2) 0.32203(16) 0.0295(5) Uani 1 1 d . . . . .
H2A_2 H 0.440026 0.277523 0.315297 0.044 Uiso 1 1 calc R U . . .
H2B_2 H 0.544590 0.301527 0.268320 0.044 Uiso 1 1 calc R U . . .
H2C_2 H 0.534071 0.376966 0.353029 0.044 Uiso 1 1 calc R U . . .
C3_2 C 0.5357(2) 0.1648(3) 0.45286(17) 0.0336(6) Uani 1 1 d . . . . .
H3A_2 H 0.457776 0.146399 0.447352 0.050 Uiso 1 1 calc R U . . .
H3B_2 H 0.550066 0.251028 0.481548 0.050 Uiso 1 1 calc R U . . .
H3C_2 H 0.573973 0.091397 0.483915 0.050 Uiso 1 1 calc R U . . .
C4_2 C 0.5462(2) 0.0436(2) 0.32022(18) 0.0348(6) Uani 1 1 d . . . . .
H4A_2 H 0.467421 0.032823 0.312631 0.052 Uiso 1 1 calc R U . . .
H4B_2 H 0.578739 -0.034482 0.350355 0.052 Uiso 1 1 calc R U . . .
H4C_2 H 0.573914 0.049161 0.266889 0.052 Uiso 1 1 calc R U . . .
Si1_3 Si 0.79273(5) 0.06359(6) 0.38797(3) 0.01541(12) Uani 1 1 d . . . . .
C2_3 C 0.92691(16) 0.1438(2) 0.41525(14) 0.0227(4) Uani 1 1 d . . . . .
H2A_3 H 0.983403 0.074165 0.417629 0.034 Uiso 1 1 calc R U . . .
H2B_3 H 0.928022 0.188032 0.468546 0.034 Uiso 1 1 calc R U . . .
H2C_3 H 0.940066 0.211606 0.373951 0.034 Uiso 1 1 calc R U . . .
C3_3 C 0.7970(2) -0.0368(2) 0.29271(14) 0.0248(5) Uani 1 1 d . . . . .
H3A_3 H 0.861929 -0.093743 0.297466 0.037 Uiso 1 1 calc R U . . .
H3B_3 H 0.798610 0.025066 0.246336 0.037 Uiso 1 1 calc R U . . .
H3C_3 H 0.732581 -0.094504 0.284204 0.037 Uiso 1 1 calc R U . . .
C4_3 C 0.7673(2) -0.0543(2) 0.47208(14) 0.0244(5) Uani 1 1 d . . . . .
H4A_3 H 0.823327 -0.124624 0.477452 0.037 Uiso 1 1 calc R U . . .
H4B_3 H 0.696222 -0.096820 0.459792 0.037 Uiso 1 1 calc R U . . .
H4C_3 H 0.769005 -0.003437 0.523254 0.037 Uiso 1 1 calc R U . . .
C1_4 C 0.7748(2) 0.3682(2) 0.56747(13) 0.0306(6) Uani 1 1 d . . . . .
H1_4 H 0.770625 0.271898 0.568298 0.037 Uiso 1 1 calc R U . . .
C2_4 C 0.6867(2) 0.4599(3) 0.57128(14) 0.0311(5) Uani 1 1 d . . . . .
H2_4 H 0.613762 0.436151 0.576799 0.037 Uiso 1 1 calc R U . . .
C3_4 C 0.7281(2) 0.5921(2) 0.56531(13) 0.0283(5) Uani 1 1 d . . . . .
H3_4 H 0.686997 0.673468 0.564264 0.034 Uiso 1 1 calc R U . . .
C4_4 C 0.8404(2) 0.5838(2) 0.56114(13) 0.0263(5) Uani 1 1 d . . . . .
H4_4 H 0.888063 0.658521 0.558116 0.032 Uiso 1 1 calc R U . . .
C5_4 C 0.8699(2) 0.4460(3) 0.56223(14) 0.0289(5) Uani 1 1 d . . . . .
H5_4 H 0.940732 0.411243 0.559882 0.035 Uiso 1 1 calc R U . . .
C1_5 C 0.85040(18) 0.3675(2) 0.23205(12) 0.0213(4) Uani 1 1 d . . . . .
H1_5 H 0.850128 0.271082 0.230991 0.026 Uiso 1 1 calc R U . . .
C2_5 C 0.93327(18) 0.4510(2) 0.27144(14) 0.0235(5) Uani 1 1 d . . . . .
H2_5 H 0.998719 0.420085 0.300528 0.028 Uiso 1 1 calc R U . . .
C3_5 C 0.9015(2) 0.5878(2) 0.25985(14) 0.0280(5) Uani 1 1 d . . . . .
H3_5 H 0.941707 0.665023 0.279766 0.034 Uiso 1 1 calc R U . . .
C4_5 C 0.7988(2) 0.5895(2) 0.21322(14) 0.0284(5) Uani 1 1 d . . . . .
H4_5 H 0.757985 0.668428 0.197360 0.034 Uiso 1 1 calc R U . . .
C5_5 C 0.7675(2) 0.4542(2) 0.19427(13) 0.0252(5) Uani 1 1 d . . . . .
H5_5 H 0.703236 0.426120 0.162377 0.030 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
Ni1_1 C1_1 1.846(2) . ?
Ni1_1 B1_1 1.929(2) . ?
Ni1_1 C1_4 2.097(2) . ?
Ni1_1 C2_4 2.098(2) . ?
Ni1_1 C3_4 2.114(2) . ?
Ni1_1 C5_4 2.167(2) . ?
Ni1_1 C4_4 2.179(2) . ?
Ni1_1 Ni2_1 2.3434(5) . ?
O1_1 C1_1 1.169(3) . ?
C1_1 Ni2_1 1.850(2) . ?
N1_1 B1_1 1.387(3) . ?
N1_1 C1_2 1.520(3) . ?
N1_1 Si1_3 1.7743(18) . ?
B1_1 Ni2_1 1.936(2) . ?
Ni2_1 C5_5 2.098(2) . ?
Ni2_1 C1_5 2.108(2) . ?
Ni2_1 C4_5 2.111(2) . ?
Ni2_1 C2_5 2.172(2) . ?
Ni2_1 C3_5 2.176(2) . ?
C1_2 C4_2 1.525(3) . ?
C1_2 C3_2 1.530(3) . ?
C1_2 C2_2 1.535(3) . ?
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 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
Si1_3 C2_3 1.858(2) . ?
Si1_3 C4_3 1.862(2) . ?
Si1_3 C3_3 1.862(2) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_4 C5_4 1.420(4) . ?
C1_4 C2_4 1.427(4) . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.408(4) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.408(4) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.406(3) . ?
C4_4 H4_4 0.9500 . ?
C5_4 H5_4 0.9500 . ?
C1_5 C2_5 1.421(3) . ?
C1_5 C5_5 1.430(3) . ?
C1_5 H1_5 0.9500 . ?
C2_5 C3_5 1.412(3) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.419(3) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.415(4) . ?
C4_5 H4_5 0.9500 . ?
C5_5 H5_5 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_1 Ni1_1 B1_1 87.62(9) . . ?
C1_1 Ni1_1 C1_4 163.17(10) . . ?
B1_1 Ni1_1 C1_4 98.37(9) . . ?
C1_1 Ni1_1 C2_4 123.79(11) . . ?
B1_1 Ni1_1 C2_4 117.93(10) . . ?
C1_4 Ni1_1 C2_4 39.78(10) . . ?
C1_1 Ni1_1 C3_4 103.57(9) . . ?
B1_1 Ni1_1 C3_4 156.70(10) . . ?
C1_4 Ni1_1 C3_4 65.58(9) . . ?
C2_4 Ni1_1 C3_4 39.05(10) . . ?
C1_1 Ni1_1 C5_4 149.88(10) . . ?
B1_1 Ni1_1 C5_4 114.39(9) . . ?
C1_4 Ni1_1 C5_4 38.84(10) . . ?
C2_4 Ni1_1 C5_4 65.34(11) . . ?
C3_4 Ni1_1 C5_4 64.36(9) . . ?
C1_1 Ni1_1 C4_4 115.71(9) . . ?
B1_1 Ni1_1 C4_4 150.93(9) . . ?
C1_4 Ni1_1 C4_4 64.48(9) . . ?
C2_4 Ni1_1 C4_4 64.70(10) . . ?
C3_4 Ni1_1 C4_4 38.26(10) . . ?
C5_4 Ni1_1 C4_4 37.74(9) . . ?
C1_1 Ni1_1 Ni2_1 50.72(7) . . ?
B1_1 Ni1_1 Ni2_1 52.82(7) . . ?
C1_4 Ni1_1 Ni2_1 143.69(7) . . ?
C2_4 Ni1_1 Ni2_1 166.09(7) . . ?
C3_4 Ni1_1 Ni2_1 148.35(7) . . ?
C5_4 Ni1_1 Ni2_1 126.58(7) . . ?
C4_4 Ni1_1 Ni2_1 128.82(7) . . ?
O1_1 C1_1 Ni1_1 140.48(18) . . ?
O1_1 C1_1 Ni2_1 140.79(17) . . ?
Ni1_1 C1_1 Ni2_1 78.69(8) . . ?
B1_1 N1_1 C1_2 117.15(17) . . ?
B1_1 N1_1 Si1_3 119.14(14) . . ?
C1_2 N1_1 Si1_3 123.40(13) . . ?
N1_1 B1_1 Ni1_1 142.40(16) . . ?
N1_1 B1_1 Ni2_1 142.76(16) . . ?
Ni1_1 B1_1 Ni2_1 74.64(8) . . ?
C1_1 Ni2_1 B1_1 87.31(9) . . ?
C1_1 Ni2_1 C5_5 124.83(9) . . ?
B1_1 Ni2_1 C5_5 116.04(10) . . ?
C1_1 Ni2_1 C1_5 164.30(9) . . ?
B1_1 Ni2_1 C1_5 97.99(9) . . ?
C5_5 Ni2_1 C1_5 39.76(8) . . ?
C1_1 Ni2_1 C4_5 103.81(9) . . ?
B1_1 Ni2_1 C4_5 154.75(10) . . ?
C5_5 Ni2_1 C4_5 39.28(10) . . ?
C1_5 Ni2_1 C4_5 65.80(9) . . ?
C1_1 Ni2_1 C2_5 149.23(9) . . ?
B1_1 Ni2_1 C2_5 115.48(9) . . ?
C5_5 Ni2_1 C2_5 65.34(9) . . ?
C1_5 Ni2_1 C2_5 38.75(8) . . ?
C4_5 Ni2_1 C2_5 64.60(9) . . ?
C1_1 Ni2_1 C3_5 115.19(9) . . ?
B1_1 Ni2_1 C3_5 152.52(9) . . ?
C5_5 Ni2_1 C3_5 65.14(10) . . ?
C1_5 Ni2_1 C3_5 64.74(9) . . ?
C4_5 Ni2_1 C3_5 38.62(9) . . ?
C2_5 Ni2_1 C3_5 37.91(9) . . ?
C1_1 Ni2_1 Ni1_1 50.59(6) . . ?
B1_1 Ni2_1 Ni1_1 52.54(7) . . ?
C5_5 Ni2_1 Ni1_1 164.70(7) . . ?
C1_5 Ni2_1 Ni1_1 142.70(6) . . ?
C4_5 Ni2_1 Ni1_1 149.66(7) . . ?
C2_5 Ni2_1 Ni1_1 127.04(6) . . ?
C3_5 Ni2_1 Ni1_1 129.97(7) . . ?
N1_1 C1_2 C4_2 110.55(18) . . ?
N1_1 C1_2 C3_2 109.60(18) . . ?
C4_2 C1_2 C3_2 110.3(2) . . ?
N1_1 C1_2 C2_2 109.11(17) . . ?
C4_2 C1_2 C2_2 108.51(19) . . ?
C3_2 C1_2 C2_2 108.72(19) . . ?
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 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
N1_1 Si1_3 C2_3 106.86(9) . . ?
N1_1 Si1_3 C4_3 111.99(10) . . ?
C2_3 Si1_3 C4_3 107.69(10) . . ?
N1_1 Si1_3 C3_3 112.50(9) . . ?
C2_3 Si1_3 C3_3 108.99(11) . . ?
C4_3 Si1_3 C3_3 108.65(11) . . ?
Si1_3 C2_3 H2A_3 109.5 . . ?
Si1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
Si1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
Si1_3 C3_3 H3A_3 109.5 . . ?
Si1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
Si1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
Si1_3 C4_3 H4A_3 109.5 . . ?
Si1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
Si1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C5_4 C1_4 C2_4 108.0(2) . . ?
C5_4 C1_4 Ni1_1 73.26(13) . . ?
C2_4 C1_4 Ni1_1 70.15(13) . . ?
C5_4 C1_4 H1_4 126.0 . . ?
C2_4 C1_4 H1_4 126.0 . . ?
Ni1_1 C1_4 H1_4 122.3 . . ?
C3_4 C2_4 C1_4 107.1(2) . . ?
C3_4 C2_4 Ni1_1 71.11(13) . . ?
C1_4 C2_4 Ni1_1 70.07(14) . . ?
C3_4 C2_4 H2_4 126.4 . . ?
C1_4 C2_4 H2_4 126.4 . . ?
Ni1_1 C2_4 H2_4 124.0 . . ?
C2_4 C3_4 C4_4 108.8(2) . . ?
C2_4 C3_4 Ni1_1 69.84(13) . . ?
C4_4 C3_4 Ni1_1 73.34(13) . . ?
C2_4 C3_4 H3_4 125.6 . . ?
C4_4 C3_4 H3_4 125.6 . . ?
Ni1_1 C3_4 H3_4 122.8 . . ?
C5_4 C4_4 C3_4 108.3(2) . . ?
C5_4 C4_4 Ni1_1 70.70(12) . . ?
C3_4 C4_4 Ni1_1 68.40(12) . . ?
C5_4 C4_4 H4_4 125.8 . . ?
C3_4 C4_4 H4_4 125.8 . . ?
Ni1_1 C4_4 H4_4 126.6 . . ?
C4_4 C5_4 C1_4 107.7(2) . . ?
C4_4 C5_4 Ni1_1 71.56(12) . . ?
C1_4 C5_4 Ni1_1 67.89(13) . . ?
C4_4 C5_4 H5_4 126.1 . . ?
C1_4 C5_4 H5_4 126.1 . . ?
Ni1_1 C5_4 H5_4 126.0 . . ?
C2_5 C1_5 C5_5 107.9(2) . . ?
C2_5 C1_5 Ni2_1 73.07(13) . . ?
C5_5 C1_5 Ni2_1 69.77(12) . . ?
C2_5 C1_5 H1_5 126.0 . . ?
C5_5 C1_5 H1_5 126.0 . . ?
Ni2_1 C1_5 H1_5 122.8 . . ?
C3_5 C2_5 C1_5 108.1(2) . . ?
C3_5 C2_5 Ni2_1 71.19(13) . . ?
C1_5 C2_5 Ni2_1 68.19(12) . . ?
C3_5 C2_5 H2_5 125.9 . . ?
C1_5 C2_5 H2_5 125.9 . . ?
Ni2_1 C2_5 H2_5 126.3 . . ?
C2_5 C3_5 C4_5 107.9(2) . . ?
C2_5 C3_5 Ni2_1 70.91(13) . . ?
C4_5 C3_5 Ni2_1 68.24(13) . . ?
C2_5 C3_5 H3_5 126.0 . . ?
C4_5 C3_5 H3_5 126.0 . . ?
Ni2_1 C3_5 H3_5 126.4 . . ?
C5_5 C4_5 C3_5 108.6(2) . . ?
C5_5 C4_5 Ni2_1 69.86(12) . . ?
C3_5 C4_5 Ni2_1 73.14(13) . . ?
C5_5 C4_5 H4_5 125.7 . . ?
C3_5 C4_5 H4_5 125.7 . . ?
Ni2_1 C4_5 H4_5 122.9 . . ?
C4_5 C5_5 C1_5 107.3(2) . . ?
C4_5 C5_5 Ni2_1 70.86(12) . . ?
C1_5 C5_5 Ni2_1 70.48(12) . . ?
C4_5 C5_5 H5_5 126.3 . . ?
C1_5 C5_5 H5_5 126.3 . . ?
Ni2_1 C5_5 H5_5 124.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1_1 Ni1_1 C1_1 O1_1 136.0(3) . . . . ?
C1_4 Ni1_1 C1_1 O1_1 24.5(5) . . . . ?
C2_4 Ni1_1 C1_1 O1_1 13.6(3) . . . . ?
C3_4 Ni1_1 C1_1 O1_1 -23.3(3) . . . . ?
C5_4 Ni1_1 C1_1 O1_1 -85.2(3) . . . . ?
C4_4 Ni1_1 C1_1 O1_1 -62.0(3) . . . . ?
Ni2_1 Ni1_1 C1_1 O1_1 177.6(3) . . . . ?
B1_1 Ni1_1 C1_1 Ni2_1 -41.63(8) . . . . ?
C1_4 Ni1_1 C1_1 Ni2_1 -153.1(3) . . . . ?
C2_4 Ni1_1 C1_1 Ni2_1 -164.06(9) . . . . ?
C3_4 Ni1_1 C1_1 Ni2_1 159.04(8) . . . . ?
C5_4 Ni1_1 C1_1 Ni2_1 97.14(18) . . . . ?
C4_4 Ni1_1 C1_1 Ni2_1 120.33(9) . . . . ?
C1_2 N1_1 B1_1 Ni1_1 75.2(3) . . . . ?
Si1_3 N1_1 B1_1 Ni1_1 -98.7(3) . . . . ?
C1_2 N1_1 B1_1 Ni2_1 -97.1(3) . . . . ?
Si1_3 N1_1 B1_1 Ni2_1 89.1(3) . . . . ?
O1_1 C1_1 Ni2_1 B1_1 -136.2(3) . . . . ?
Ni1_1 C1_1 Ni2_1 B1_1 41.46(8) . . . . ?
O1_1 C1_1 Ni2_1 C5_5 -16.0(3) . . . . ?
Ni1_1 C1_1 Ni2_1 C5_5 161.64(9) . . . . ?
O1_1 C1_1 Ni2_1 C1_5 -25.8(5) . . . . ?
Ni1_1 C1_1 Ni2_1 C1_5 151.8(3) . . . . ?
O1_1 C1_1 Ni2_1 C4_5 20.9(3) . . . . ?
Ni1_1 C1_1 Ni2_1 C4_5 -161.50(9) . . . . ?
O1_1 C1_1 Ni2_1 C2_5 84.1(3) . . . . ?
Ni1_1 C1_1 Ni2_1 C2_5 -98.27(16) . . . . ?
O1_1 C1_1 Ni2_1 C3_5 60.2(3) . . . . ?
Ni1_1 C1_1 Ni2_1 C3_5 -122.16(9) . . . . ?
O1_1 C1_1 Ni2_1 Ni1_1 -177.6(3) . . . . ?
B1_1 N1_1 C1_2 C4_2 151.4(2) . . . . ?
Si1_3 N1_1 C1_2 C4_2 -35.1(2) . . . . ?
B1_1 N1_1 C1_2 C3_2 -86.8(2) . . . . ?
Si1_3 N1_1 C1_2 C3_2 86.7(2) . . . . ?
B1_1 N1_1 C1_2 C2_2 32.1(3) . . . . ?
Si1_3 N1_1 C1_2 C2_2 -154.34(16) . . . . ?
B1_1 N1_1 Si1_3 C2_3 3.95(18) . . . . ?
C1_2 N1_1 Si1_3 C2_3 -169.48(16) . . . . ?
B1_1 N1_1 Si1_3 C4_3 121.66(16) . . . . ?
C1_2 N1_1 Si1_3 C4_3 -51.78(19) . . . . ?
B1_1 N1_1 Si1_3 C3_3 -115.62(16) . . . . ?
C1_2 N1_1 Si1_3 C3_3 70.95(18) . . . . ?
C5_4 C1_4 C2_4 C3_4 2.1(3) . . . . ?
Ni1_1 C1_4 C2_4 C3_4 -61.83(16) . . . . ?
C5_4 C1_4 C2_4 Ni1_1 63.94(16) . . . . ?
C1_4 C2_4 C3_4 C4_4 -2.3(3) . . . . ?
Ni1_1 C2_4 C3_4 C4_4 -63.43(16) . . . . ?
C1_4 C2_4 C3_4 Ni1_1 61.16(15) . . . . ?
C2_4 C3_4 C4_4 C5_4 1.6(3) . . . . ?
Ni1_1 C3_4 C4_4 C5_4 -59.63(15) . . . . ?
C2_4 C3_4 C4_4 Ni1_1 61.21(15) . . . . ?
C3_4 C4_4 C5_4 C1_4 -0.2(2) . . . . ?
Ni1_1 C4_4 C5_4 C1_4 -58.45(15) . . . . ?
C3_4 C4_4 C5_4 Ni1_1 58.21(15) . . . . ?
C2_4 C1_4 C5_4 C4_4 -1.2(2) . . . . ?
Ni1_1 C1_4 C5_4 C4_4 60.77(15) . . . . ?
C2_4 C1_4 C5_4 Ni1_1 -61.93(15) . . . . ?
C5_5 C1_5 C2_5 C3_5 1.2(2) . . . . ?
Ni2_1 C1_5 C2_5 C3_5 -60.22(16) . . . . ?
C5_5 C1_5 C2_5 Ni2_1 61.40(15) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.0(2) . . . . ?
Ni2_1 C2_5 C3_5 C4_5 -58.37(16) . . . . ?
C1_5 C2_5 C3_5 Ni2_1 58.35(15) . . . . ?
C2_5 C3_5 C4_5 C5_5 -1.2(3) . . . . ?
Ni2_1 C3_5 C4_5 C5_5 -61.20(15) . . . . ?
C2_5 C3_5 C4_5 Ni2_1 60.04(16) . . . . ?
C3_5 C4_5 C5_5 C1_5 1.9(3) . . . . ?
Ni2_1 C4_5 C5_5 C1_5 -61.40(15) . . . . ?
C3_5 C4_5 C5_5 Ni2_1 63.28(16) . . . . ?
C2_5 C1_5 C5_5 C4_5 -1.9(2) . . . . ?
Ni2_1 C1_5 C5_5 C4_5 61.65(15) . . . . ?
C2_5 C1_5 C5_5 Ni2_1 -63.53(15) . . . . ?

_refine_diff_density_max         1.791
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_BM011
_database_code_depnum_ccdc_archive 'CCDC 2032815'
loop_
_audit_author_name
_audit_author_address
' Dr. Krzysztof Radacki'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    
Germany
;
_audit_update_record             
;
2020-09-19 deposited with the CCDC.	2020-11-25 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         'C18 H28 B N Ni2 O Si'
_chemical_formula_sum            'C18 H28 B N Ni2 O Si'
_chemical_formula_weight         430.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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'
Ni Ni 0.3393 1.1124 '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        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   26.480(10)
_cell_length_b                   9.257(3)
_cell_length_c                   16.494(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.343(8)
_cell_angle_gamma                90
_cell_volume                     3977(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3911
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.23


_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 (Oxford Cryostream 700).
;
_diffrn_ambient_environment      N~2~
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.958
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            22029
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.563
_diffrn_reflns_theta_max         29.667
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5543
_reflns_number_gt                3710
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (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  'CIF-fill 1.2f (K.Radacki 2005-20)'
_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)+(0.0356P)²+1.2231P] 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         5543
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
Ni1_1 Ni 0.36769(2) 0.31779(4) 0.17023(2) 0.01672(9) Uani 1 1 d . . . . .
O1_1 O 0.44328(9) 0.4877(2) 0.11369(14) 0.0355(6) Uani 1 1 d . . . . .
C1_1 C 0.41528(11) 0.4572(3) 0.15890(18) 0.0216(6) Uani 1 1 d . . . . .
N1_1 N 0.38225(8) 0.2452(2) 0.35864(14) 0.0168(5) Uani 1 1 d . . . . .
B1_1 B 0.38144(11) 0.3292(3) 0.28918(19) 0.0151(6) Uani 1 1 d . . . . .
Ni2_1 Ni 0.39487(2) 0.52229(4) 0.25317(2) 0.01637(9) Uani 1 1 d . . . . .
C1_2 C 0.43276(10) 0.1789(3) 0.39884(17) 0.0185(6) Uani 1 1 d . . . . .
C2_2 C 0.46735(12) 0.1595(4) 0.3333(2) 0.0388(9) Uani 1 1 d . . . . .
H2A_2 H 0.500315 0.117735 0.359272 0.058 Uiso 1 1 calc R U . . .
H2B_2 H 0.473221 0.253670 0.309476 0.058 Uiso 1 1 calc R U . . .
H2C_2 H 0.450435 0.094844 0.289731 0.058 Uiso 1 1 calc R U . . .
C3_2 C 0.42414(12) 0.0303(3) 0.4321(2) 0.0351(8) Uani 1 1 d . . . . .
H3A_2 H 0.457329 -0.013834 0.454643 0.053 Uiso 1 1 calc R U . . .
H3B_2 H 0.405962 -0.030218 0.387415 0.053 Uiso 1 1 calc R U . . .
H3C_2 H 0.403550 0.038682 0.475627 0.053 Uiso 1 1 calc R U . . .
C4_2 C 0.46033(12) 0.2780(4) 0.4655(2) 0.0362(8) Uani 1 1 d . . . . .
H4A_2 H 0.494319 0.238235 0.487569 0.054 Uiso 1 1 calc R U . . .
H4B_2 H 0.440360 0.285990 0.509870 0.054 Uiso 1 1 calc R U . . .
H4C_2 H 0.464165 0.373864 0.442108 0.054 Uiso 1 1 calc R U . . .
Si1_3 Si 0.32430(3) 0.22809(8) 0.39779(5) 0.02015(18) Uani 1 1 d . . . . .
C2_3 C 0.27659(11) 0.3534(4) 0.3384(2) 0.0372(9) Uani 1 1 d . . . . .
H2A_3 H 0.243028 0.338190 0.354150 0.056 Uiso 1 1 calc R U . . .
H2B_3 H 0.273989 0.334606 0.279294 0.056 Uiso 1 1 calc R U . . .
H2C_3 H 0.287612 0.453379 0.350363 0.056 Uiso 1 1 calc R U . . .
C3_3 C 0.33345(14) 0.2778(4) 0.5082(2) 0.0412(9) Uani 1 1 d . . . . .
H3A_3 H 0.300092 0.279459 0.526030 0.062 Uiso 1 1 calc R U . . .
H3B_3 H 0.349289 0.373661 0.516096 0.062 Uiso 1 1 calc R U . . .
H3C_3 H 0.355808 0.206664 0.540871 0.062 Uiso 1 1 calc R U . . .
C4_3 C 0.29654(12) 0.0428(3) 0.3856(2) 0.0334(8) Uani 1 1 d . . . . .
H4A_3 H 0.259953 0.046872 0.388680 0.050 Uiso 1 1 calc R U . . .
H4B_3 H 0.314377 -0.019537 0.429598 0.050 Uiso 1 1 calc R U . . .
H4C_3 H 0.300670 0.003526 0.331955 0.050 Uiso 1 1 calc R U . . .
C1_4 C 0.32605(13) 0.1241(3) 0.16045(19) 0.0325(8) Uani 1 1 d . . . . .
H1_4 H 0.319588 0.073421 0.207628 0.039 Uiso 1 1 calc R U . . .
C2_4 C 0.36966(13) 0.1077(3) 0.1230(2) 0.0300(7) Uani 1 1 d . . . . .
H2_4 H 0.397193 0.041898 0.138739 0.036 Uiso 1 1 calc R U . . .
C3_4 C 0.36446(14) 0.2077(3) 0.05776(19) 0.0353(8) Uani 1 1 d . . . . .
H3_4 H 0.388790 0.223090 0.022751 0.042 Uiso 1 1 calc R U . . .
C4_4 C 0.31772(15) 0.2809(4) 0.0526(2) 0.0399(9) Uani 1 1 d . . . . .
H4_4 H 0.304698 0.352906 0.013381 0.048 Uiso 1 1 calc R U . . .
C5_4 C 0.29367(13) 0.2291(4) 0.1155(2) 0.0390(9) Uani 1 1 d . . . . .
H5_4 H 0.261207 0.259166 0.126255 0.047 Uiso 1 1 calc R U . . .
C1_5 C 0.39763(16) 0.6270(3) 0.3666(2) 0.0390(9) Uani 1 1 d . . . . .
H1_5 H 0.396839 0.575146 0.416041 0.047 Uiso 1 1 calc R U . . .
C2_5 C 0.35445(13) 0.6836(3) 0.3126(2) 0.0341(8) Uani 1 1 d . . . . .
H2_5 H 0.319710 0.678050 0.319847 0.041 Uiso 1 1 calc R U . . .
C3_5 C 0.37235(13) 0.7493(3) 0.2468(2) 0.0305(8) Uani 1 1 d . . . . .
H3_5 H 0.351879 0.796883 0.201419 0.037 Uiso 1 1 calc R U . . .
C4_5 C 0.42575(13) 0.7324(3) 0.2596(2) 0.0345(8) Uani 1 1 d . . . . .
H4_5 H 0.447550 0.764471 0.223324 0.041 Uiso 1 1 calc R U . . .
C5_5 C 0.44174(13) 0.6608(3) 0.3343(2) 0.0391(9) Uani 1 1 d . . . . .
H5_5 H 0.476153 0.638992 0.358853 0.047 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
Ni1_1 C1_1 1.836(3) . ?
Ni1_1 B1_1 1.933(3) . ?
Ni1_1 C1_4 2.096(3) . ?
Ni1_1 C2_4 2.099(3) . ?
Ni1_1 C3_4 2.105(3) . ?
Ni1_1 C5_4 2.167(3) . ?
Ni1_1 C4_4 2.170(3) . ?
Ni1_1 Ni2_1 2.3706(8) . ?
O1_1 C1_1 1.176(3) . ?
C1_1 Ni2_1 1.837(3) . ?
N1_1 B1_1 1.382(4) . ?
N1_1 C1_2 1.512(3) . ?
N1_1 Si1_3 1.776(2) . ?
B1_1 Ni2_1 1.936(3) . ?
Ni2_1 C5_5 2.093(3) . ?
Ni2_1 C1_5 2.096(3) . ?
Ni2_1 C4_5 2.105(3) . ?
Ni2_1 C2_5 2.171(3) . ?
Ni2_1 C3_5 2.182(3) . ?
C1_2 C3_2 1.513(4) . ?
C1_2 C4_2 1.514(4) . ?
C1_2 C2_2 1.548(4) . ?
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 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
Si1_3 C3_3 1.851(4) . ?
Si1_3 C2_3 1.859(3) . ?
Si1_3 C4_3 1.863(3) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_4 C2_4 1.413(5) . ?
C1_4 C5_4 1.415(5) . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.407(4) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.400(5) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.395(5) . ?
C4_4 H4_4 0.9500 . ?
C5_4 H5_4 0.9500 . ?
C1_5 C5_5 1.403(5) . ?
C1_5 C2_5 1.417(5) . ?
C1_5 H1_5 0.9500 . ?
C2_5 C3_5 1.399(5) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.401(5) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.397(5) . ?
C4_5 H4_5 0.9500 . ?
C5_5 H5_5 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_1 Ni1_1 B1_1 93.28(13) . . ?
C1_1 Ni1_1 C1_4 162.63(13) . . ?
B1_1 Ni1_1 C1_4 97.21(13) . . ?
C1_1 Ni1_1 C2_4 123.35(13) . . ?
B1_1 Ni1_1 C2_4 114.51(13) . . ?
C1_4 Ni1_1 C2_4 39.36(12) . . ?
C1_1 Ni1_1 C3_4 99.82(13) . . ?
B1_1 Ni1_1 C3_4 153.05(13) . . ?
C1_4 Ni1_1 C3_4 65.19(12) . . ?
C2_4 Ni1_1 C3_4 39.09(12) . . ?
C1_1 Ni1_1 C5_4 144.08(14) . . ?
B1_1 Ni1_1 C5_4 115.78(14) . . ?
C1_4 Ni1_1 C5_4 38.72(13) . . ?
C2_4 Ni1_1 C5_4 64.87(13) . . ?
C3_4 Ni1_1 C5_4 63.82(14) . . ?
C1_1 Ni1_1 C4_4 109.83(14) . . ?
B1_1 Ni1_1 C4_4 152.80(14) . . ?
C1_4 Ni1_1 C4_4 64.44(13) . . ?
C2_4 Ni1_1 C4_4 64.78(12) . . ?
C3_4 Ni1_1 C4_4 38.20(13) . . ?
C5_4 Ni1_1 C4_4 37.54(13) . . ?
C1_1 Ni1_1 Ni2_1 49.82(9) . . ?
B1_1 Ni1_1 Ni2_1 52.28(9) . . ?
C1_4 Ni1_1 Ni2_1 145.95(9) . . ?
C2_4 Ni1_1 Ni2_1 158.26(9) . . ?
C3_4 Ni1_1 Ni2_1 148.80(9) . . ?
C5_4 Ni1_1 Ni2_1 134.52(9) . . ?
C4_4 Ni1_1 Ni2_1 135.63(9) . . ?
O1_1 C1_1 Ni1_1 139.0(2) . . ?
O1_1 C1_1 Ni2_1 140.6(2) . . ?
Ni1_1 C1_1 Ni2_1 80.38(12) . . ?
B1_1 N1_1 C1_2 118.2(2) . . ?
B1_1 N1_1 Si1_3 117.77(18) . . ?
C1_2 N1_1 Si1_3 123.95(18) . . ?
N1_1 B1_1 Ni1_1 141.5(2) . . ?
N1_1 B1_1 Ni2_1 142.9(2) . . ?
Ni1_1 B1_1 Ni2_1 75.56(11) . . ?
C1_1 Ni2_1 B1_1 93.14(13) . . ?
C1_1 Ni2_1 C5_5 120.78(15) . . ?
B1_1 Ni2_1 C5_5 119.32(14) . . ?
C1_1 Ni2_1 C1_5 159.80(14) . . ?
B1_1 Ni2_1 C1_5 97.59(13) . . ?
C5_5 Ni2_1 C1_5 39.12(14) . . ?
C1_1 Ni2_1 C4_5 100.08(13) . . ?
B1_1 Ni2_1 C4_5 158.20(14) . . ?
C5_5 Ni2_1 C4_5 38.88(14) . . ?
C1_5 Ni2_1 C4_5 64.98(14) . . ?
C1_1 Ni2_1 C2_5 148.40(13) . . ?
B1_1 Ni2_1 C2_5 111.34(13) . . ?
C5_5 Ni2_1 C2_5 64.75(13) . . ?
C1_5 Ni2_1 C2_5 38.74(13) . . ?
C4_5 Ni2_1 C2_5 63.92(13) . . ?
C1_1 Ni2_1 C3_5 113.25(13) . . ?
B1_1 Ni2_1 C3_5 147.15(13) . . ?
C5_5 Ni2_1 C3_5 64.30(12) . . ?
C1_5 Ni2_1 C3_5 64.09(12) . . ?
C4_5 Ni2_1 C3_5 38.09(12) . . ?
C2_5 Ni2_1 C3_5 37.50(12) . . ?
C1_1 Ni2_1 Ni1_1 49.80(9) . . ?
B1_1 Ni2_1 Ni1_1 52.15(9) . . ?
C5_5 Ni2_1 Ni1_1 160.42(9) . . ?
C1_5 Ni2_1 Ni1_1 147.41(10) . . ?
C4_5 Ni2_1 Ni1_1 147.32(10) . . ?
C2_5 Ni2_1 Ni1_1 133.37(9) . . ?
C3_5 Ni2_1 Ni1_1 133.57(9) . . ?
N1_1 C1_2 C3_2 110.4(2) . . ?
N1_1 C1_2 C4_2 110.2(2) . . ?
C3_2 C1_2 C4_2 111.9(3) . . ?
N1_1 C1_2 C2_2 109.2(2) . . ?
C3_2 C1_2 C2_2 107.1(3) . . ?
C4_2 C1_2 C2_2 108.0(3) . . ?
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 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
N1_1 Si1_3 C3_3 111.50(14) . . ?
N1_1 Si1_3 C2_3 107.61(13) . . ?
C3_3 Si1_3 C2_3 108.65(17) . . ?
N1_1 Si1_3 C4_3 113.12(13) . . ?
C3_3 Si1_3 C4_3 108.36(16) . . ?
C2_3 Si1_3 C4_3 107.44(15) . . ?
Si1_3 C2_3 H2A_3 109.5 . . ?
Si1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
Si1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
Si1_3 C3_3 H3A_3 109.5 . . ?
Si1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
Si1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
Si1_3 C4_3 H4A_3 109.5 . . ?
Si1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
Si1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_4 C1_4 C5_4 108.1(3) . . ?
C2_4 C1_4 Ni1_1 70.44(17) . . ?
C5_4 C1_4 Ni1_1 73.35(18) . . ?
C2_4 C1_4 H1_4 126.0 . . ?
C5_4 C1_4 H1_4 126.0 . . ?
Ni1_1 C1_4 H1_4 121.9 . . ?
C3_4 C2_4 C1_4 106.8(3) . . ?
C3_4 C2_4 Ni1_1 70.67(17) . . ?
C1_4 C2_4 Ni1_1 70.20(17) . . ?
C3_4 C2_4 H2_4 126.6 . . ?
C1_4 C2_4 H2_4 126.6 . . ?
Ni1_1 C2_4 H2_4 124.2 . . ?
C4_4 C3_4 C2_4 109.2(3) . . ?
C4_4 C3_4 Ni1_1 73.41(19) . . ?
C2_4 C3_4 Ni1_1 70.23(17) . . ?
C4_4 C3_4 H3_4 125.4 . . ?
C2_4 C3_4 H3_4 125.4 . . ?
Ni1_1 C3_4 H3_4 122.6 . . ?
C5_4 C4_4 C3_4 107.8(3) . . ?
C5_4 C4_4 Ni1_1 71.11(19) . . ?
C3_4 C4_4 Ni1_1 68.39(18) . . ?
C5_4 C4_4 H4_4 126.1 . . ?
C3_4 C4_4 H4_4 126.1 . . ?
Ni1_1 C4_4 H4_4 126.0 . . ?
C4_4 C5_4 C1_4 108.1(3) . . ?
C4_4 C5_4 Ni1_1 71.34(19) . . ?
C1_4 C5_4 Ni1_1 67.93(17) . . ?
C4_4 C5_4 H5_4 125.9 . . ?
C1_4 C5_4 H5_4 125.9 . . ?
Ni1_1 C5_4 H5_4 126.3 . . ?
C5_5 C1_5 C2_5 108.2(3) . . ?
C5_5 C1_5 Ni2_1 70.30(18) . . ?
C2_5 C1_5 Ni2_1 73.49(18) . . ?
C5_5 C1_5 H1_5 125.9 . . ?
C2_5 C1_5 H1_5 125.9 . . ?
Ni2_1 C1_5 H1_5 122.0 . . ?
C3_5 C2_5 C1_5 107.5(3) . . ?
C3_5 C2_5 Ni2_1 71.64(18) . . ?
C1_5 C2_5 Ni2_1 67.77(17) . . ?
C3_5 C2_5 H2_5 126.3 . . ?
C1_5 C2_5 H2_5 126.3 . . ?
Ni2_1 C2_5 H2_5 125.9 . . ?
C2_5 C3_5 C4_5 108.0(3) . . ?
C2_5 C3_5 Ni2_1 70.86(17) . . ?
C4_5 C3_5 Ni2_1 68.01(17) . . ?
C2_5 C3_5 H3_5 126.0 . . ?
C4_5 C3_5 H3_5 126.0 . . ?
Ni2_1 C3_5 H3_5 126.7 . . ?
C5_5 C4_5 C3_5 108.9(3) . . ?
C5_5 C4_5 Ni2_1 70.08(18) . . ?
C3_5 C4_5 Ni2_1 73.90(18) . . ?
C5_5 C4_5 H4_5 125.6 . . ?
C3_5 C4_5 H4_5 125.6 . . ?
Ni2_1 C4_5 H4_5 122.1 . . ?
C4_5 C5_5 C1_5 107.4(3) . . ?
C4_5 C5_5 Ni2_1 71.05(18) . . ?
C1_5 C5_5 Ni2_1 70.58(18) . . ?
C4_5 C5_5 H5_5 126.3 . . ?
C1_5 C5_5 H5_5 126.3 . . ?
Ni2_1 C5_5 H5_5 123.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1_1 Ni1_1 C1_1 O1_1 149.1(4) . . . . ?
C1_4 Ni1_1 C1_1 O1_1 22.0(7) . . . . ?
C2_4 Ni1_1 C1_1 O1_1 26.8(4) . . . . ?
C3_4 Ni1_1 C1_1 O1_1 -7.2(4) . . . . ?
C5_4 Ni1_1 C1_1 O1_1 -65.6(5) . . . . ?
C4_4 Ni1_1 C1_1 O1_1 -45.5(4) . . . . ?
Ni2_1 Ni1_1 C1_1 O1_1 -179.1(4) . . . . ?
B1_1 Ni1_1 C1_1 Ni2_1 -31.75(12) . . . . ?
C1_4 Ni1_1 C1_1 Ni2_1 -158.9(4) . . . . ?
C2_4 Ni1_1 C1_1 Ni2_1 -154.11(11) . . . . ?
C3_4 Ni1_1 C1_1 Ni2_1 171.89(12) . . . . ?
C5_4 Ni1_1 C1_1 Ni2_1 113.5(2) . . . . ?
C4_4 Ni1_1 C1_1 Ni2_1 133.64(12) . . . . ?
C1_2 N1_1 B1_1 Ni1_1 94.6(4) . . . . ?
Si1_3 N1_1 B1_1 Ni1_1 -88.1(3) . . . . ?
C1_2 N1_1 B1_1 Ni2_1 -83.0(4) . . . . ?
Si1_3 N1_1 B1_1 Ni2_1 94.3(3) . . . . ?
O1_1 C1_1 Ni2_1 B1_1 -149.2(4) . . . . ?
Ni1_1 C1_1 Ni2_1 B1_1 31.69(12) . . . . ?
O1_1 C1_1 Ni2_1 C5_5 -22.1(4) . . . . ?
Ni1_1 C1_1 Ni2_1 C5_5 158.82(11) . . . . ?
O1_1 C1_1 Ni2_1 C1_5 -27.1(6) . . . . ?
Ni1_1 C1_1 Ni2_1 C1_5 153.9(3) . . . . ?
O1_1 C1_1 Ni2_1 C4_5 13.4(4) . . . . ?
Ni1_1 C1_1 Ni2_1 C4_5 -165.72(12) . . . . ?
O1_1 C1_1 Ni2_1 C2_5 69.1(5) . . . . ?
Ni1_1 C1_1 Ni2_1 C2_5 -110.0(2) . . . . ?
O1_1 C1_1 Ni2_1 C3_5 50.8(4) . . . . ?
Ni1_1 C1_1 Ni2_1 C3_5 -128.25(11) . . . . ?
O1_1 C1_1 Ni2_1 Ni1_1 179.1(4) . . . . ?
B1_1 N1_1 C1_2 C3_2 -143.8(3) . . . . ?
Si1_3 N1_1 C1_2 C3_2 39.1(3) . . . . ?
B1_1 N1_1 C1_2 C4_2 92.1(3) . . . . ?
Si1_3 N1_1 C1_2 C4_2 -85.0(3) . . . . ?
B1_1 N1_1 C1_2 C2_2 -26.3(3) . . . . ?
Si1_3 N1_1 C1_2 C2_2 156.5(2) . . . . ?
B1_1 N1_1 Si1_3 C3_3 -126.1(2) . . . . ?
C1_2 N1_1 Si1_3 C3_3 51.1(2) . . . . ?
B1_1 N1_1 Si1_3 C2_3 -7.0(3) . . . . ?
C1_2 N1_1 Si1_3 C2_3 170.2(2) . . . . ?
B1_1 N1_1 Si1_3 C4_3 111.5(2) . . . . ?
C1_2 N1_1 Si1_3 C4_3 -71.3(2) . . . . ?
C5_4 C1_4 C2_4 C3_4 2.6(3) . . . . ?
Ni1_1 C1_4 C2_4 C3_4 -61.6(2) . . . . ?
C5_4 C1_4 C2_4 Ni1_1 64.2(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 -2.2(3) . . . . ?
Ni1_1 C2_4 C3_4 C4_4 -63.5(2) . . . . ?
C1_4 C2_4 C3_4 Ni1_1 61.3(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 1.0(4) . . . . ?
Ni1_1 C3_4 C4_4 C5_4 -60.5(2) . . . . ?
C2_4 C3_4 C4_4 Ni1_1 61.5(2) . . . . ?
C3_4 C4_4 C5_4 C1_4 0.6(4) . . . . ?
Ni1_1 C4_4 C5_4 C1_4 -58.2(2) . . . . ?
C3_4 C4_4 C5_4 Ni1_1 58.8(2) . . . . ?
C2_4 C1_4 C5_4 C4_4 -2.0(3) . . . . ?
Ni1_1 C1_4 C5_4 C4_4 60.3(2) . . . . ?
C2_4 C1_4 C5_4 Ni1_1 -62.3(2) . . . . ?
C5_5 C1_5 C2_5 C3_5 1.2(3) . . . . ?
Ni2_1 C1_5 C2_5 C3_5 -61.0(2) . . . . ?
C5_5 C1_5 C2_5 Ni2_1 62.1(2) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.5(3) . . . . ?
Ni2_1 C2_5 C3_5 C4_5 -58.1(2) . . . . ?
C1_5 C2_5 C3_5 Ni2_1 58.5(2) . . . . ?
C2_5 C3_5 C4_5 C5_5 -1.9(3) . . . . ?
Ni2_1 C3_5 C4_5 C5_5 -61.7(2) . . . . ?
C2_5 C3_5 C4_5 Ni2_1 59.8(2) . . . . ?
C3_5 C4_5 C5_5 C1_5 2.6(3) . . . . ?
Ni2_1 C4_5 C5_5 C1_5 -61.6(2) . . . . ?
C3_5 C4_5 C5_5 Ni2_1 64.2(2) . . . . ?
C2_5 C1_5 C5_5 C4_5 -2.3(3) . . . . ?
Ni2_1 C1_5 C5_5 C4_5 61.9(2) . . . . ?
C2_5 C1_5 C5_5 Ni2_1 -64.2(2) . . . . ?

_refine_diff_density_max         0.644
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.103

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

data_BM005
_database_code_depnum_ccdc_archive 'CCDC 2032811'
loop_
_audit_author_name
_audit_author_address
' Dr. Krzysztof Radacki'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    
Germany
;
_audit_update_record             
;
2020-09-19 deposited with the CCDC.	2020-11-25 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         'C12 H18 B N O5 Si W'
_chemical_formula_sum            'C12 H18 B N O5 Si W'
_chemical_formula_weight         479.02

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'
O O 0.0106 0.0060 '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'
W W -0.8490 6.8722 '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                   14.971(4)
_cell_length_b                   6.5880(18)
_cell_length_c                   18.181(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.059(9)
_cell_angle_gamma                90
_cell_volume                     1723.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9231
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      32.94


_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 (Oxford Cryostream 700).
;
_diffrn_ambient_environment      N~2~
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    6.789
_shelx_estimated_absorpt_T_min   0.132
_shelx_estimated_absorpt_T_max   0.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0981
_exptl_absorpt_correction_T_max  0.1951
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            32519
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.832
_diffrn_reflns_theta_max         32.984
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5446
_reflns_number_gt                5058
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (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  'CIF-fill 1.2f (K.Radacki 2005-20)'
_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)+(0.0151P)²+1.5885P] 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         5446
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0399
_refine_ls_wR_factor_gt          0.0393
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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
W1_1 W 0.30201(2) 0.58891(2) 0.23298(2) 0.01167(3) Uani 1 1 d . . . . .
O1_1 O 0.39511(12) 0.7264(3) 0.10246(10) 0.0301(4) Uani 1 1 d . . . . .
C2_1 C 0.40987(14) 0.7214(3) 0.31355(11) 0.0166(4) Uani 1 1 d . . . . .
O2_1 O 0.46836(11) 0.7949(3) 0.35937(9) 0.0248(4) Uani 1 1 d . . . . .
C3_1 C 0.22636(15) 0.8504(4) 0.22305(12) 0.0192(4) Uani 1 1 d . . . . .
O3_1 O 0.18211(12) 0.9941(3) 0.21649(11) 0.0289(4) Uani 1 1 d . . . . .
C4_1 C 0.18788(14) 0.4572(3) 0.16069(12) 0.0170(4) Uani 1 1 d . . . . .
O4_1 O 0.12220(11) 0.3851(3) 0.12111(10) 0.0246(4) Uani 1 1 d . . . . .
C5_1 C 0.37002(14) 0.3166(4) 0.24071(12) 0.0173(4) Uani 1 1 d . . . . .
O5_1 O 0.40639(12) 0.1635(3) 0.24480(11) 0.0270(4) Uani 1 1 d . . . . .
C1_1 C 0.36034(15) 0.6781(4) 0.14822(12) 0.0183(4) Uani 1 1 d . . . . .
N1_1 N 0.23469(12) 0.4195(3) 0.39196(10) 0.0151(3) Uani 1 1 d . . . . .
B1_1 B 0.25726(15) 0.4890(4) 0.32920(13) 0.0144(4) Uani 1 1 d . . . . .
C1_2 C 0.30217(14) 0.2791(3) 0.44770(11) 0.0153(4) Uani 1 1 d . . . . .
C2_2 C 0.40217(15) 0.3487(5) 0.45356(14) 0.0278(5) Uani 1 1 d . . . . .
H2A_2 H 0.413754 0.337831 0.403224 0.042 Uiso 1 1 calc R U . . .
H2B_2 H 0.446280 0.262369 0.490241 0.042 Uiso 1 1 calc R U . . .
H2C_2 H 0.410074 0.490019 0.470928 0.042 Uiso 1 1 calc R U . . .
C3_2 C 0.28794(19) 0.0635(4) 0.41645(15) 0.0275(5) Uani 1 1 d . . . . .
H3A_2 H 0.223835 0.020893 0.411543 0.041 Uiso 1 1 calc R U . . .
H3B_2 H 0.330964 -0.028274 0.451577 0.041 Uiso 1 1 calc R U . . .
H3C_2 H 0.299880 0.059041 0.366129 0.041 Uiso 1 1 calc R U . . .
C4_2 C 0.28754(16) 0.2914(4) 0.52725(12) 0.0239(5) Uani 1 1 d . . . . .
H4A_2 H 0.293579 0.432760 0.544706 0.036 Uiso 1 1 calc R U . . .
H4B_2 H 0.334334 0.208068 0.562873 0.036 Uiso 1 1 calc R U . . .
H4C_2 H 0.225312 0.241256 0.525350 0.036 Uiso 1 1 calc R U . . .
Si1_3 Si 0.12028(4) 0.47603(10) 0.39869(3) 0.01711(12) Uani 1 1 d . . . . .
C2_3 C 0.06140(15) 0.6220(4) 0.31123(14) 0.0247(5) Uani 1 1 d . . . . .
H2A_3 H 0.095723 0.747927 0.309739 0.037 Uiso 1 1 calc R U . . .
H2B_3 H -0.002179 0.654719 0.312048 0.037 Uiso 1 1 calc R U . . .
H2C_3 H 0.059611 0.540411 0.265778 0.037 Uiso 1 1 calc R U . . .
C3_3 C 0.12314(18) 0.6364(4) 0.48376(14) 0.0285(5) Uani 1 1 d . . . . .
H3A_3 H 0.172714 0.737637 0.490563 0.043 Uiso 1 1 calc R U . . .
H3B_3 H 0.134972 0.550439 0.529449 0.043 Uiso 1 1 calc R U . . .
H3C_3 H 0.063248 0.705331 0.476011 0.043 Uiso 1 1 calc R U . . .
C4_3 C 0.05406(16) 0.2385(4) 0.40050(14) 0.0265(5) Uani 1 1 d . . . . .
H4A_3 H -0.011697 0.271189 0.393106 0.040 Uiso 1 1 calc R U . . .
H4B_3 H 0.078612 0.170785 0.449973 0.040 Uiso 1 1 calc R U . . .
H4C_3 H 0.060341 0.148267 0.359371 0.040 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
W1_1 C4_1 2.039(2) . ?
W1_1 C3_1 2.042(2) . ?
W1_1 C5_1 2.048(2) . ?
W1_1 C2_1 2.051(2) . ?
W1_1 C1_1 2.056(2) . ?
W1_1 B1_1 2.143(2) . ?
O1_1 C1_1 1.142(3) . ?
C2_1 O2_1 1.136(3) . ?
C3_1 O3_1 1.143(3) . ?
C4_1 O4_1 1.149(3) . ?
C5_1 O5_1 1.139(3) . ?
N1_1 B1_1 1.356(3) . ?
N1_1 C1_2 1.529(3) . ?
N1_1 Si1_3 1.7898(18) . ?
C1_2 C3_2 1.523(3) . ?
C1_2 C4_2 1.524(3) . ?
C1_2 C2_2 1.541(3) . ?
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 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
Si1_3 C4_3 1.857(3) . ?
Si1_3 C2_3 1.859(2) . ?
Si1_3 C3_3 1.864(3) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 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
C4_1 W1_1 C3_1 87.51(9) . . ?
C4_1 W1_1 C5_1 89.06(9) . . ?
C3_1 W1_1 C5_1 176.33(8) . . ?
C4_1 W1_1 C2_1 174.45(8) . . ?
C3_1 W1_1 C2_1 90.69(9) . . ?
C5_1 W1_1 C2_1 92.60(9) . . ?
C4_1 W1_1 C1_1 95.30(9) . . ?
C3_1 W1_1 C1_1 91.88(9) . . ?
C5_1 W1_1 C1_1 89.75(9) . . ?
C2_1 W1_1 C1_1 90.00(8) . . ?
C4_1 W1_1 B1_1 90.00(9) . . ?
C3_1 W1_1 B1_1 92.31(9) . . ?
C5_1 W1_1 B1_1 86.37(9) . . ?
C2_1 W1_1 B1_1 84.82(8) . . ?
C1_1 W1_1 B1_1 173.38(8) . . ?
O2_1 C2_1 W1_1 178.37(17) . . ?
O3_1 C3_1 W1_1 178.3(2) . . ?
O4_1 C4_1 W1_1 178.22(19) . . ?
O5_1 C5_1 W1_1 178.79(18) . . ?
O1_1 C1_1 W1_1 178.10(19) . . ?
B1_1 N1_1 C1_2 119.29(17) . . ?
B1_1 N1_1 Si1_3 116.96(15) . . ?
C1_2 N1_1 Si1_3 123.36(13) . . ?
N1_1 B1_1 W1_1 176.08(17) . . ?
C3_2 C1_2 C4_2 111.21(19) . . ?
C3_2 C1_2 N1_1 108.58(17) . . ?
C4_2 C1_2 N1_1 110.79(17) . . ?
C3_2 C1_2 C2_2 109.6(2) . . ?
C4_2 C1_2 C2_2 108.09(18) . . ?
N1_1 C1_2 C2_2 108.48(17) . . ?
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 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
N1_1 Si1_3 C4_3 110.58(10) . . ?
N1_1 Si1_3 C2_3 106.58(9) . . ?
C4_3 Si1_3 C2_3 108.78(12) . . ?
N1_1 Si1_3 C3_3 111.83(10) . . ?
C4_3 Si1_3 C3_3 110.65(12) . . ?
C2_3 Si1_3 C3_3 108.26(12) . . ?
Si1_3 C2_3 H2A_3 109.5 . . ?
Si1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
Si1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
Si1_3 C3_3 H3A_3 109.5 . . ?
Si1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
Si1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
Si1_3 C4_3 H4A_3 109.5 . . ?
Si1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
Si1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?

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_1 N1_1 C1_2 C3_2 -82.1(2) . . . . ?
Si1_3 N1_1 C1_2 C3_2 90.5(2) . . . . ?
B1_1 N1_1 C1_2 C4_2 155.5(2) . . . . ?
Si1_3 N1_1 C1_2 C4_2 -31.9(2) . . . . ?
B1_1 N1_1 C1_2 C2_2 37.0(3) . . . . ?
Si1_3 N1_1 C1_2 C2_2 -150.43(16) . . . . ?
B1_1 N1_1 Si1_3 C4_3 118.50(18) . . . . ?
C1_2 N1_1 Si1_3 C4_3 -54.25(19) . . . . ?
B1_1 N1_1 Si1_3 C2_3 0.4(2) . . . . ?
C1_2 N1_1 Si1_3 C2_3 -172.32(17) . . . . ?
B1_1 N1_1 Si1_3 C3_3 -117.70(19) . . . . ?
C1_2 N1_1 Si1_3 C3_3 69.55(19) . . . . ?

_refine_diff_density_max         0.744
_refine_diff_density_min         -1.528
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_MS163
_database_code_depnum_ccdc_archive 'CCDC 2032812'
loop_
_audit_author_name
_audit_author_address
' Dr. Krzysztof Radacki'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    
Germany
;
_audit_update_record             
;
2020-09-19 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT232_MS163               
;
PROBLEM: Hirshfeld Test Diff (M-X)  V1_1     --B1_1     .       10.7 s.u.  
RESPONSE: The spheric model of IAM does not properly describe electron density
between ligands and TM. Usually (if data are good enough) adding of dipols to 
refinement dramatically improves Hirshfeld Test values.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H23 B N O3 Si V'
_chemical_formula_sum            'C15 H23 B N O3 Si V'
_chemical_formula_weight         355.18

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'
O O 0.0106 0.0060 '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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.380(5)
_cell_length_b                   13.438(5)
_cell_length_c                   19.996(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3595(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9836
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.86


_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 (Oxford Cryostream 700).
;
_diffrn_ambient_environment      N~2~
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    0.628
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            53299
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.037
_diffrn_reflns_theta_max         26.916
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3843
_reflns_number_gt                3442
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (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  'CIF-fill 1.2f (K.Radacki 2005-20)'
_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)+(0.0277P)²+1.9717P] 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         3843
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0600
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
V1_1 V 0.82318(2) 0.37027(2) 0.47661(2) 0.01282(7) Uani 1 1 d . . . . .
O1_1 O 0.89000(7) 0.49147(7) 0.35476(5) 0.0243(2) Uani 1 1 d . . . . .
C2_1 C 0.93881(10) 0.29238(10) 0.45108(6) 0.0196(3) Uani 1 1 d . . . . .
O2_1 O 1.00785(7) 0.24827(8) 0.43478(5) 0.0294(2) Uani 1 1 d . . . . .
C3_1 C 0.75283(10) 0.25198(9) 0.45381(6) 0.0182(3) Uani 1 1 d . . . . .
O3_1 O 0.70777(8) 0.17999(7) 0.44164(5) 0.0262(2) Uani 1 1 d . . . . .
C1_1 C 0.86375(9) 0.44493(9) 0.40064(6) 0.0169(2) Uani 1 1 d . . . . .
N1_1 N 0.66440(7) 0.38164(8) 0.34829(5) 0.0143(2) Uani 1 1 d . . . . .
B1_1 B 0.72844(10) 0.37890(10) 0.40181(7) 0.0141(3) Uani 1 1 d . . . . .
C1_2 C 0.56307(9) 0.42888(9) 0.35908(6) 0.0173(2) Uani 1 1 d . . . . .
C2_2 C 0.57122(10) 0.50882(11) 0.41344(8) 0.0285(3) Uani 1 1 d . . . . .
H2A_2 H 0.507160 0.543620 0.417656 0.043 Uiso 1 1 calc R U . . .
H2B_2 H 0.623501 0.556558 0.401254 0.043 Uiso 1 1 calc R U . . .
H2C_2 H 0.588197 0.477413 0.456192 0.043 Uiso 1 1 calc R U . . .
C3_2 C 0.49079(10) 0.34759(11) 0.38205(8) 0.0264(3) Uani 1 1 d . . . . .
H3A_2 H 0.425766 0.377381 0.392448 0.040 Uiso 1 1 calc R U . . .
H3B_2 H 0.517532 0.315015 0.422077 0.040 Uiso 1 1 calc R U . . .
H3C_2 H 0.482748 0.298300 0.346331 0.040 Uiso 1 1 calc R U . . .
C4_2 C 0.52553(10) 0.47801(11) 0.29520(7) 0.0273(3) Uani 1 1 d . . . . .
H4A_2 H 0.459759 0.507722 0.303342 0.041 Uiso 1 1 calc R U . . .
H4B_2 H 0.520091 0.427934 0.259752 0.041 Uiso 1 1 calc R U . . .
H4C_2 H 0.572580 0.529982 0.281388 0.041 Uiso 1 1 calc R U . . .
Si1_3 Si 0.70097(3) 0.32265(3) 0.27234(2) 0.01802(9) Uani 1 1 d . . . . .
C2_3 C 0.81809(10) 0.25219(12) 0.28777(7) 0.0281(3) Uani 1 1 d . . . . .
H2A_3 H 0.840387 0.221050 0.246039 0.042 Uiso 1 1 calc R U . . .
H2B_3 H 0.805806 0.200594 0.321412 0.042 Uiso 1 1 calc R U . . .
H2C_3 H 0.869881 0.297752 0.303993 0.042 Uiso 1 1 calc R U . . .
C3_3 C 0.72724(13) 0.41819(13) 0.20737(7) 0.0365(4) Uani 1 1 d . . . . .
H3A_3 H 0.761986 0.387102 0.169624 0.055 Uiso 1 1 calc R U . . .
H3B_3 H 0.769397 0.470634 0.226451 0.055 Uiso 1 1 calc R U . . .
H3C_3 H 0.664182 0.447171 0.191812 0.055 Uiso 1 1 calc R U . . .
C4_3 C 0.60782(12) 0.22925(12) 0.24334(8) 0.0342(4) Uani 1 1 d . . . . .
H4A_3 H 0.634493 0.193502 0.204530 0.051 Uiso 1 1 calc R U . . .
H4B_3 H 0.545779 0.263192 0.230754 0.051 Uiso 1 1 calc R U . . .
H4C_3 H 0.594134 0.181888 0.279465 0.051 Uiso 1 1 calc R U . . .
C1_4 C 0.76354(10) 0.49435(10) 0.54181(6) 0.0192(3) Uani 1 1 d . . . . .
H1_4 H 0.722831 0.545824 0.523958 0.023 Uiso 1 1 calc R U . . .
C2_4 C 0.86848(10) 0.49599(10) 0.54734(6) 0.0213(3) Uani 1 1 d . . . . .
H2_4 H 0.911123 0.548885 0.533941 0.026 Uiso 1 1 calc R U . . .
C3_4 C 0.89916(10) 0.40497(11) 0.57635(6) 0.0217(3) Uani 1 1 d . . . . .
H3_4 H 0.966157 0.386277 0.585829 0.026 Uiso 1 1 calc R U . . .
C4_4 C 0.81363(10) 0.34672(10) 0.58884(6) 0.0206(3) Uani 1 1 d . . . . .
H4_4 H 0.812638 0.282030 0.607988 0.025 Uiso 1 1 calc R U . . .
C5_4 C 0.72952(10) 0.40208(10) 0.56766(6) 0.0189(3) Uani 1 1 d . . . . .
H5_4 H 0.661843 0.381079 0.570295 0.023 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
V1_1 C1_1 1.8996(14) . ?
V1_1 C3_1 1.9029(14) . ?
V1_1 C2_1 1.9365(14) . ?
V1_1 B1_1 1.9640(15) . ?
V1_1 C5_4 2.2512(13) . ?
V1_1 C1_4 2.2620(13) . ?
V1_1 C4_4 2.2699(15) . ?
V1_1 C2_4 2.2851(14) . ?
V1_1 C3_4 2.2867(14) . ?
O1_1 C1_1 1.1645(16) . ?
C2_1 O2_1 1.1449(17) . ?
C3_1 O3_1 1.1656(16) . ?
C3_1 B1_1 2.0240(19) . ?
C1_1 B1_1 2.0164(19) . ?
N1_1 B1_1 1.3714(17) . ?
N1_1 C1_2 1.5126(16) . ?
N1_1 Si1_3 1.7816(12) . ?
C1_2 C4_2 1.5232(18) . ?
C1_2 C3_2 1.5295(18) . ?
C1_2 C2_2 1.5322(19) . ?
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 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
Si1_3 C2_3 1.8567(15) . ?
Si1_3 C3_3 1.8601(16) . ?
Si1_3 C4_3 1.8615(16) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_4 C2_4 1.409(2) . ?
C1_4 C5_4 1.4184(19) . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.415(2) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.4089(19) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.4139(19) . ?
C4_4 H4_4 0.9500 . ?
C5_4 H5_4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_1 V1_1 C3_1 113.02(6) . . ?
C1_1 V1_1 C2_1 81.17(6) . . ?
C3_1 V1_1 C2_1 83.14(6) . . ?
C1_1 V1_1 B1_1 62.89(6) . . ?
C3_1 V1_1 B1_1 63.10(5) . . ?
C2_1 V1_1 B1_1 110.29(6) . . ?
C1_1 V1_1 C5_4 134.87(5) . . ?
C3_1 V1_1 C5_4 94.41(5) . . ?
C2_1 V1_1 C5_4 139.51(5) . . ?
B1_1 V1_1 C5_4 104.20(6) . . ?
C1_1 V1_1 C1_4 99.92(6) . . ?
C3_1 V1_1 C1_4 125.40(6) . . ?
C2_1 V1_1 C1_4 146.33(5) . . ?
B1_1 V1_1 C1_4 99.65(5) . . ?
C5_4 V1_1 C1_4 36.63(5) . . ?
C1_1 V1_1 C4_4 151.67(5) . . ?
C3_1 V1_1 C4_4 95.31(5) . . ?
C2_1 V1_1 C4_4 103.31(5) . . ?
B1_1 V1_1 C4_4 136.45(6) . . ?
C5_4 V1_1 C4_4 36.45(5) . . ?
C1_4 V1_1 C4_4 60.87(5) . . ?
C1_1 V1_1 C2_4 91.64(6) . . ?
C3_1 V1_1 C2_4 153.78(5) . . ?
C2_1 V1_1 C2_4 110.54(6) . . ?
B1_1 V1_1 C2_4 126.79(5) . . ?
C5_4 V1_1 C2_4 60.45(5) . . ?
C1_4 V1_1 C2_4 36.09(5) . . ?
C4_4 V1_1 C2_4 60.41(5) . . ?
C1_1 V1_1 C3_4 117.56(6) . . ?
C3_1 V1_1 C3_4 126.82(5) . . ?
C2_1 V1_1 C3_4 89.14(5) . . ?
B1_1 V1_1 C3_4 159.91(5) . . ?
C5_4 V1_1 C3_4 60.22(5) . . ?
C1_4 V1_1 C3_4 60.26(5) . . ?
C4_4 V1_1 C3_4 36.02(5) . . ?
C2_4 V1_1 C3_4 36.05(5) . . ?
O2_1 C2_1 V1_1 178.17(12) . . ?
O3_1 C3_1 V1_1 177.79(12) . . ?
O3_1 C3_1 B1_1 120.58(10) . . ?
V1_1 C3_1 B1_1 59.92(6) . . ?
O1_1 C1_1 V1_1 178.75(11) . . ?
O1_1 C1_1 B1_1 121.09(10) . . ?
V1_1 C1_1 B1_1 60.12(5) . . ?
B1_1 N1_1 C1_2 117.39(10) . . ?
B1_1 N1_1 Si1_3 118.79(9) . . ?
C1_2 N1_1 Si1_3 123.68(8) . . ?
N1_1 B1_1 V1_1 177.56(11) . . ?
N1_1 B1_1 C1_1 122.70(10) . . ?
V1_1 B1_1 C1_1 56.99(5) . . ?
N1_1 B1_1 C3_1 121.62(10) . . ?
V1_1 B1_1 C3_1 56.97(5) . . ?
C1_1 B1_1 C3_1 103.42(8) . . ?
N1_1 C1_2 C4_2 110.97(10) . . ?
N1_1 C1_2 C3_2 108.06(10) . . ?
C4_2 C1_2 C3_2 110.66(11) . . ?
N1_1 C1_2 C2_2 109.37(10) . . ?
C4_2 C1_2 C2_2 108.33(11) . . ?
C3_2 C1_2 C2_2 109.43(11) . . ?
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 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
N1_1 Si1_3 C2_3 108.49(6) . . ?
N1_1 Si1_3 C3_3 109.88(7) . . ?
C2_3 Si1_3 C3_3 107.97(8) . . ?
N1_1 Si1_3 C4_3 112.44(6) . . ?
C2_3 Si1_3 C4_3 105.85(8) . . ?
C3_3 Si1_3 C4_3 111.99(8) . . ?
Si1_3 C2_3 H2A_3 109.5 . . ?
Si1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
Si1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
Si1_3 C3_3 H3A_3 109.5 . . ?
Si1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
Si1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
Si1_3 C4_3 H4A_3 109.5 . . ?
Si1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
Si1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_4 C1_4 C5_4 107.75(12) . . ?
C2_4 C1_4 V1_1 72.85(7) . . ?
C5_4 C1_4 V1_1 71.27(7) . . ?
C2_4 C1_4 H1_4 126.1 . . ?
C5_4 C1_4 H1_4 126.1 . . ?
V1_1 C1_4 H1_4 121.5 . . ?
C1_4 C2_4 C3_4 107.93(12) . . ?
C1_4 C2_4 V1_1 71.06(7) . . ?
C3_4 C2_4 V1_1 72.04(8) . . ?
C1_4 C2_4 H2_4 126.0 . . ?
C3_4 C2_4 H2_4 126.0 . . ?
V1_1 C2_4 H2_4 122.5 . . ?
C4_4 C3_4 C2_4 108.50(12) . . ?
C4_4 C3_4 V1_1 71.34(7) . . ?
C2_4 C3_4 V1_1 71.91(7) . . ?
C4_4 C3_4 H3_4 125.7 . . ?
C2_4 C3_4 H3_4 125.7 . . ?
V1_1 C3_4 H3_4 122.7 . . ?
C3_4 C4_4 C5_4 107.53(12) . . ?
C3_4 C4_4 V1_1 72.64(7) . . ?
C5_4 C4_4 V1_1 71.06(7) . . ?
C3_4 C4_4 H4_4 126.2 . . ?
C5_4 C4_4 H4_4 126.2 . . ?
V1_1 C4_4 H4_4 121.8 . . ?
C4_4 C5_4 C1_4 108.29(12) . . ?
C4_4 C5_4 V1_1 72.50(8) . . ?
C1_4 C5_4 V1_1 72.10(7) . . ?
C4_4 C5_4 H5_4 125.9 . . ?
C1_4 C5_4 H5_4 125.9 . . ?
V1_1 C5_4 H5_4 121.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3_1 V1_1 C1_1 B1_1 39.67(7) . . . . ?
C2_1 V1_1 C1_1 B1_1 118.29(6) . . . . ?
C5_4 V1_1 C1_1 B1_1 -83.07(8) . . . . ?
C1_4 V1_1 C1_1 B1_1 -95.83(6) . . . . ?
C4_4 V1_1 C1_1 B1_1 -140.02(10) . . . . ?
C2_4 V1_1 C1_1 B1_1 -131.18(6) . . . . ?
C3_4 V1_1 C1_1 B1_1 -157.36(6) . . . . ?
C1_2 N1_1 B1_1 C1_1 -119.97(11) . . . . ?
Si1_3 N1_1 B1_1 C1_1 64.22(13) . . . . ?
C1_2 N1_1 B1_1 C3_1 104.06(12) . . . . ?
Si1_3 N1_1 B1_1 C3_1 -71.74(13) . . . . ?
B1_1 N1_1 C1_2 C4_2 148.57(12) . . . . ?
Si1_3 N1_1 C1_2 C4_2 -35.85(14) . . . . ?
B1_1 N1_1 C1_2 C3_2 -89.94(13) . . . . ?
Si1_3 N1_1 C1_2 C3_2 85.64(12) . . . . ?
B1_1 N1_1 C1_2 C2_2 29.11(15) . . . . ?
Si1_3 N1_1 C1_2 C2_2 -155.31(9) . . . . ?
B1_1 N1_1 Si1_3 C2_3 7.84(12) . . . . ?
C1_2 N1_1 Si1_3 C2_3 -167.68(10) . . . . ?
B1_1 N1_1 Si1_3 C3_3 -109.98(11) . . . . ?
C1_2 N1_1 Si1_3 C3_3 74.50(11) . . . . ?
B1_1 N1_1 Si1_3 C4_3 124.56(11) . . . . ?
C1_2 N1_1 Si1_3 C4_3 -50.96(12) . . . . ?
C5_4 C1_4 C2_4 C3_4 0.13(14) . . . . ?
V1_1 C1_4 C2_4 C3_4 -63.01(9) . . . . ?
C5_4 C1_4 C2_4 V1_1 63.15(9) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.05(14) . . . . ?
V1_1 C2_4 C3_4 C4_4 -62.34(9) . . . . ?
C1_4 C2_4 C3_4 V1_1 62.38(9) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.20(14) . . . . ?
V1_1 C3_4 C4_4 C5_4 -62.91(9) . . . . ?
C2_4 C3_4 C4_4 V1_1 62.71(9) . . . . ?
C3_4 C4_4 C5_4 C1_4 0.29(14) . . . . ?
V1_1 C4_4 C5_4 C1_4 -63.66(8) . . . . ?
C3_4 C4_4 C5_4 V1_1 63.95(9) . . . . ?
C2_4 C1_4 C5_4 C4_4 -0.26(14) . . . . ?
V1_1 C1_4 C5_4 C4_4 63.92(9) . . . . ?
C2_4 C1_4 C5_4 V1_1 -64.18(9) . . . . ?

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.044

