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

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

data_siv18
_database_code_depnum_ccdc_archive 'CCDC 2060238'
loop_
_audit_author_name
_audit_author_address
'Kyrill Yu. Suponitsky'
;A N Nesmeyanov Institute of Organoelement Compounds, RAS
Russia
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H38 B9 N2 Ni O P'
_chemical_formula_sum            'C26 H38 B9 N2 Ni O P'
_chemical_formula_weight         581.55

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'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 '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                   14.4819(5)
_cell_length_b                   11.7216(4)
_cell_length_c                   17.3304(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.8160(10)
_cell_angle_gamma                90
_cell_volume                     2938.30(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.54

_exptl_crystal_description       prizm
_exptl_crystal_colour            dark-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.740
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014/5)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44777
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.098
_diffrn_reflns_theta_max         28.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7117
_reflns_number_gt                5719
_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       'APEX (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+1.2416P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7117
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0887
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.24693(2) 0.03734(2) 0.09548(2) 0.01418(7) Uani 1 1 d . . . . .
P1 P 0.25118(3) -0.13590(4) 0.15188(3) 0.01457(10) Uani 1 1 d . . . . .
O1 O 0.08330(9) -0.04289(11) -0.12321(8) 0.0247(3) Uani 1 1 d . . . . .
N1 N 0.29201(11) 0.16866(13) -0.03527(9) 0.0193(3) Uani 1 1 d . . . . .
H1N H 0.3113(15) 0.212(2) -0.0661(13) 0.026(6) Uiso 1 1 d . . . . .
N2 N 0.24636(10) -0.01162(12) -0.01001(8) 0.0162(3) Uani 1 1 d . . . . .
C1 C 0.17098(13) 0.14465(15) 0.17137(11) 0.0199(4) Uani 1 1 d . . . . .
C2 C 0.28317(13) 0.12796(15) 0.19454(10) 0.0183(4) Uani 1 1 d . . . . .
B4 B 0.15482(14) 0.18082(17) 0.08118(12) 0.0192(4) Uani 1 1 d . . . . .
B5 B 0.14555(15) 0.28646(18) 0.15538(13) 0.0219(4) Uani 1 1 d . . . . .
B6 B 0.22369(16) 0.24365(17) 0.23057(13) 0.0219(4) Uani 1 1 d . . . . .
B7 B 0.35453(14) 0.15853(17) 0.12495(12) 0.0177(4) Uani 1 1 d . . . . .
B8 B 0.27421(14) 0.19436(16) 0.04706(11) 0.0166(4) Uani 1 1 d . . . . .
B9 B 0.20969(14) 0.31632(17) 0.07372(12) 0.0192(4) Uani 1 1 d . . . . .
B10 B 0.25171(15) 0.35810(17) 0.16892(12) 0.0193(4) Uani 1 1 d . . . . .
B11 B 0.33907(15) 0.25898(17) 0.19903(12) 0.0204(4) Uani 1 1 d . . . . .
B12 B 0.33131(14) 0.30344(17) 0.10238(12) 0.0185(4) Uani 1 1 d . . . . .
C3 C 0.27677(12) 0.06216(15) -0.06040(10) 0.0168(3) Uani 1 1 d . . . . .
C4 C 0.30345(13) 0.03318(16) -0.14072(10) 0.0202(4) Uani 1 1 d . . . . .
H4A H 0.3079 0.1041 -0.1714 0.024 Uiso 1 1 calc R U . . .
H4B H 0.2552 -0.0157 -0.1661 0.024 Uiso 1 1 calc R U . . .
C5 C 0.39677(14) -0.02962(17) -0.13856(11) 0.0268(4) Uani 1 1 d . . . . .
H5A H 0.4171 -0.0387 -0.1913 0.040 Uiso 1 1 calc R U . . .
H5B H 0.3898 -0.1049 -0.1150 0.040 Uiso 1 1 calc R U . . .
H5C H 0.4428 0.0147 -0.1080 0.040 Uiso 1 1 calc R U . . .
C6 C 0.20926(12) -0.12110(14) -0.03947(10) 0.0176(3) Uani 1 1 d . . . . .
H6A H 0.2218 -0.1813 -0.0003 0.021 Uiso 1 1 calc R U . . .
H6B H 0.2410 -0.1426 -0.0867 0.021 Uiso 1 1 calc R U . . .
C7 C 0.10556(13) -0.11372(16) -0.05815(11) 0.0213(4) Uani 1 1 d . . . . .
H7A H 0.0811 -0.1914 -0.0685 0.026 Uiso 1 1 calc R U . . .
H7B H 0.0749 -0.0832 -0.0127 0.026 Uiso 1 1 calc R U . . .
C8 C 0.08575(15) -0.1012(2) -0.19503(12) 0.0312(5) Uani 1 1 d . . . . .
H8A H 0.0716 -0.0475 -0.2373 0.047 Uiso 1 1 calc R U . . .
H8B H 0.0398 -0.1626 -0.1967 0.047 Uiso 1 1 calc R U . . .
H8C H 0.1475 -0.1335 -0.2005 0.047 Uiso 1 1 calc R U . . .
C9 C 0.14672(12) -0.22188(15) 0.13324(10) 0.0163(3) Uani 1 1 d . . . . .
C10 C 0.06165(12) -0.16444(15) 0.13511(11) 0.0199(4) Uani 1 1 d . . . . .
H10A H 0.0608 -0.0852 0.1465 0.024 Uiso 1 1 calc R U . . .
C11 C -0.02104(13) -0.22183(17) 0.12063(11) 0.0242(4) Uani 1 1 d . . . . .
H11A H -0.0781 -0.1824 0.1232 0.029 Uiso 1 1 calc R U . . .
C12 C -0.02016(13) -0.33741(17) 0.10227(12) 0.0264(4) Uani 1 1 d . . . . .
H12A H -0.0767 -0.3772 0.0928 0.032 Uiso 1 1 calc R U . . .
C13 C 0.06345(14) -0.39446(16) 0.09788(12) 0.0260(4) Uani 1 1 d . . . . .
H13A H 0.0638 -0.4729 0.0842 0.031 Uiso 1 1 calc R U . . .
C14 C 0.14661(13) -0.33773(15) 0.11339(11) 0.0210(4) Uani 1 1 d . . . . .
H14A H 0.2035 -0.3776 0.1105 0.025 Uiso 1 1 calc R U . . .
C15 C 0.26614(12) -0.13083(14) 0.25763(10) 0.0179(3) Uani 1 1 d . . . . .
C16 C 0.19065(14) -0.11151(15) 0.30359(11) 0.0220(4) Uani 1 1 d . . . . .
H16A H 0.1298 -0.1099 0.2805 0.026 Uiso 1 1 calc R U . . .
C17 C 0.20439(15) -0.09470(16) 0.38306(11) 0.0269(4) Uani 1 1 d . . . . .
H17A H 0.1529 -0.0813 0.4137 0.032 Uiso 1 1 calc R U . . .
C18 C 0.29306(16) -0.09751(17) 0.41767(11) 0.0285(4) Uani 1 1 d . . . . .
H18A H 0.3023 -0.0856 0.4717 0.034 Uiso 1 1 calc R U . . .
C19 C 0.36786(15) -0.11786(16) 0.37278(12) 0.0273(4) Uani 1 1 d . . . . .
H19A H 0.4284 -0.1212 0.3964 0.033 Uiso 1 1 calc R U . . .
C20 C 0.35504(13) -0.13339(15) 0.29340(11) 0.0218(4) Uani 1 1 d . . . . .
H20A H 0.4070 -0.1459 0.2631 0.026 Uiso 1 1 calc R U . . .
C21 C 0.34870(12) -0.22365(14) 0.12466(10) 0.0159(3) Uani 1 1 d . . . . .
C22 C 0.40461(12) -0.18453(15) 0.06723(10) 0.0185(3) Uani 1 1 d . . . . .
H22A H 0.3921 -0.1128 0.0434 0.022 Uiso 1 1 calc R U . . .
C23 C 0.47874(12) -0.24969(16) 0.04447(11) 0.0219(4) Uani 1 1 d . . . . .
H23A H 0.5161 -0.2228 0.0047 0.026 Uiso 1 1 calc R U . . .
C24 C 0.49838(13) -0.35376(16) 0.07948(12) 0.0242(4) Uani 1 1 d . . . . .
H24A H 0.5490 -0.3981 0.0637 0.029 Uiso 1 1 calc R U . . .
C25 C 0.44393(13) -0.39318(16) 0.13782(11) 0.0234(4) Uani 1 1 d . . . . .
H25A H 0.4577 -0.4642 0.1622 0.028 Uiso 1 1 calc R U . . .
C26 C 0.36954(12) -0.32871(15) 0.16045(11) 0.0195(4) Uani 1 1 d . . . . .
H26A H 0.3325 -0.3558 0.2003 0.023 Uiso 1 1 calc R U . . .
H1 H 0.1308(14) 0.1031(18) 0.2031(12) 0.023(5) Uiso 1 1 d . . . . .
H2 H 0.2976(14) 0.0795(18) 0.2354(12) 0.020(5) Uiso 1 1 d . . . . .
H4 H 0.0939(15) 0.1573(19) 0.0472(13) 0.031(6) Uiso 1 1 d . . . . .
H5 H 0.0786(15) 0.316(2) 0.1678(13) 0.033(6) Uiso 1 1 d . . . . .
H6 H 0.2088(15) 0.2392(19) 0.2936(13) 0.032(6) Uiso 1 1 d . . . . .
H7 H 0.4211(15) 0.1229(18) 0.1238(12) 0.025(6) Uiso 1 1 d . . . . .
H9 H 0.1883(17) 0.380(2) 0.0305(14) 0.041(7) Uiso 1 1 d . . . . .
H10 H 0.2538(14) 0.4486(17) 0.1920(12) 0.020(5) Uiso 1 1 d . . . . .
H11 H 0.3943(14) 0.2721(17) 0.2435(12) 0.021(5) Uiso 1 1 d . . . . .
H12 H 0.3806(14) 0.3570(18) 0.0764(12) 0.024(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 1.9158(15) . ?
Ni1 C2 2.0645(18) . ?
Ni1 B8 2.0690(19) . ?
Ni1 B7 2.151(2) . ?
Ni1 B4 2.153(2) . ?
Ni1 C1 2.1595(18) . ?
Ni1 P1 2.2532(5) . ?
P1 C21 1.8278(17) . ?
P1 C9 1.8332(17) . ?
P1 C15 1.8358(18) . ?
O1 C8 1.422(2) . ?
O1 C7 1.424(2) . ?
N1 C3 1.337(2) . ?
N1 B8 1.493(2) . ?
N1 H1N 0.80(2) . ?
N2 C3 1.320(2) . ?
N2 C6 1.473(2) . ?
C1 B4 1.625(3) . ?
C1 C2 1.666(3) . ?
C1 B6 1.704(3) . ?
C1 B5 1.722(3) . ?
C1 H1 0.95(2) . ?
C2 B7 1.665(3) . ?
C2 B11 1.736(3) . ?
C2 B6 1.739(3) . ?
C2 H2 0.92(2) . ?
B4 B9 1.783(3) . ?
B4 B5 1.795(3) . ?
B4 B8 1.861(3) . ?
B4 H4 1.07(2) . ?
B5 B6 1.757(3) . ?
B5 B10 1.757(3) . ?
B5 B9 1.766(3) . ?
B5 H5 1.06(2) . ?
B6 B10 1.774(3) . ?
B6 B11 1.792(3) . ?
B6 H6 1.12(2) . ?
B7 B11 1.764(3) . ?
B7 B12 1.772(3) . ?
B7 B8 1.788(3) . ?
B7 H7 1.05(2) . ?
B8 B12 1.778(3) . ?
B8 B9 1.781(3) . ?
B9 B10 1.798(3) . ?
B9 B12 1.813(3) . ?
B9 H9 1.09(2) . ?
B10 B11 1.777(3) . ?
B10 B12 1.789(3) . ?
B10 H10 1.13(2) . ?
B11 B12 1.753(3) . ?
B11 H11 1.09(2) . ?
B12 H12 1.07(2) . ?
C3 C4 1.502(2) . ?
C4 C5 1.538(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.523(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.401(2) . ?
C9 C10 1.406(2) . ?
C10 C11 1.386(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.392(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.388(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.390(3) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C20 1.401(3) . ?
C15 C16 1.402(3) . ?
C16 C17 1.396(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.391(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.391(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.391(2) . ?
C21 C26 1.405(2) . ?
C22 C23 1.390(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.391(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25A 0.9500 . ?
C26 H26A 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
N2 Ni1 C2 159.49(7) . . ?
N2 Ni1 B8 82.61(7) . . ?
C2 Ni1 B8 80.43(7) . . ?
N2 Ni1 B7 113.16(7) . . ?
C2 Ni1 B7 46.48(7) . . ?
B8 Ni1 B7 50.09(8) . . ?
N2 Ni1 B4 98.66(7) . . ?
C2 Ni1 B4 79.90(8) . . ?
B8 Ni1 B4 52.27(8) . . ?
B7 Ni1 B4 87.08(8) . . ?
N2 Ni1 C1 141.00(7) . . ?
C2 Ni1 C1 46.39(7) . . ?
B8 Ni1 C1 80.91(7) . . ?
B7 Ni1 C1 81.69(7) . . ?
B4 Ni1 C1 44.28(8) . . ?
N2 Ni1 P1 98.21(5) . . ?
C2 Ni1 P1 95.89(5) . . ?
B8 Ni1 P1 167.42(6) . . ?
B7 Ni1 P1 119.21(6) . . ?
B4 Ni1 P1 139.24(6) . . ?
C1 Ni1 P1 105.35(5) . . ?
C21 P1 C9 106.65(8) . . ?
C21 P1 C15 102.77(8) . . ?
C9 P1 C15 104.45(8) . . ?
C21 P1 Ni1 113.59(6) . . ?
C9 P1 Ni1 114.48(6) . . ?
C15 P1 Ni1 113.78(6) . . ?
C8 O1 C7 113.48(15) . . ?
C3 N1 B8 117.79(15) . . ?
C3 N1 H1N 115.9(16) . . ?
B8 N1 H1N 126.2(16) . . ?
C3 N2 C6 117.99(14) . . ?
C3 N2 Ni1 116.69(12) . . ?
C6 N2 Ni1 125.18(11) . . ?
B4 C1 C2 110.80(14) . . ?
B4 C1 B6 116.13(15) . . ?
C2 C1 B6 62.11(11) . . ?
B4 C1 B5 64.78(12) . . ?
C2 C1 B5 110.52(14) . . ?
B6 C1 B5 61.68(12) . . ?
B4 C1 Ni1 67.66(10) . . ?
C2 C1 Ni1 63.80(8) . . ?
B6 C1 Ni1 122.46(12) . . ?
B5 C1 Ni1 125.14(12) . . ?
B4 C1 H1 128.6(13) . . ?
C2 C1 H1 114.6(13) . . ?
B6 C1 H1 105.6(13) . . ?
B5 C1 H1 117.0(13) . . ?
Ni1 C1 H1 113.4(13) . . ?
B7 C2 C1 115.64(14) . . ?
B7 C2 B11 62.45(12) . . ?
C1 C2 B11 110.73(13) . . ?
B7 C2 B6 115.36(14) . . ?
C1 C2 B6 60.03(11) . . ?
B11 C2 B6 62.10(11) . . ?
B7 C2 Ni1 69.51(9) . . ?
C1 C2 Ni1 69.81(9) . . ?
B11 C2 Ni1 126.26(12) . . ?
B6 C2 Ni1 126.13(13) . . ?
B7 C2 H2 124.2(13) . . ?
C1 C2 H2 116.0(13) . . ?
B11 C2 H2 115.0(13) . . ?
B6 C2 H2 107.6(13) . . ?
Ni1 C2 H2 111.1(13) . . ?
C1 B4 B9 104.97(15) . . ?
C1 B4 B5 60.22(12) . . ?
B9 B4 B5 59.13(12) . . ?
C1 B4 B8 103.62(14) . . ?
B9 B4 B8 58.46(11) . . ?
B5 B4 B8 105.79(14) . . ?
C1 B4 Ni1 68.06(10) . . ?
B9 B4 Ni1 115.35(12) . . ?
B5 B4 Ni1 121.60(13) . . ?
B8 B4 Ni1 61.53(8) . . ?
C1 B4 H4 122.4(12) . . ?
B9 B4 H4 123.2(12) . . ?
B5 B4 H4 118.8(12) . . ?
B8 B4 H4 126.9(12) . . ?
Ni1 B4 H4 110.5(12) . . ?
C1 B5 B6 58.67(11) . . ?
C1 B5 B10 105.13(14) . . ?
B6 B5 B10 60.66(12) . . ?
C1 B5 B9 101.74(14) . . ?
B6 B5 B9 107.83(15) . . ?
B10 B5 B9 61.38(12) . . ?
C1 B5 B4 55.00(11) . . ?
B6 B5 B4 105.45(14) . . ?
B10 B5 B4 109.24(14) . . ?
B9 B5 B4 60.11(12) . . ?
C1 B5 H5 118.4(12) . . ?
B6 B5 H5 120.3(12) . . ?
B10 B5 H5 128.1(12) . . ?
B9 B5 H5 128.2(12) . . ?
B4 B5 H5 118.2(12) . . ?
C1 B6 C2 57.85(11) . . ?
C1 B6 B5 59.65(12) . . ?
C2 B6 B5 105.59(14) . . ?
C1 B6 B10 105.14(15) . . ?
C2 B6 B10 103.97(14) . . ?
B5 B6 B10 59.69(12) . . ?
C1 B6 B11 106.33(14) . . ?
C2 B6 B11 58.87(11) . . ?
B5 B6 B11 108.74(15) . . ?
B10 B6 B11 59.76(12) . . ?
C1 B6 H6 116.8(12) . . ?
C2 B6 H6 115.8(12) . . ?
B5 B6 H6 125.9(11) . . ?
B10 B6 H6 132.8(12) . . ?
B11 B6 H6 121.8(11) . . ?
C2 B7 B11 60.74(11) . . ?
C2 B7 B12 104.38(14) . . ?
B11 B7 B12 59.42(11) . . ?
C2 B7 B8 101.15(14) . . ?
B11 B7 B8 106.95(14) . . ?
B12 B7 B8 59.91(11) . . ?
C2 B7 Ni1 64.01(9) . . ?
B11 B7 Ni1 119.80(12) . . ?
B12 B7 Ni1 116.95(12) . . ?
B8 B7 Ni1 62.56(9) . . ?
C2 B7 H7 122.0(12) . . ?
B11 B7 H7 115.3(12) . . ?
B12 B7 H7 122.7(12) . . ?
B8 B7 H7 129.9(12) . . ?
Ni1 B7 H7 112.8(12) . . ?
N1 B8 B12 124.26(15) . . ?
N1 B8 B9 121.82(15) . . ?
B12 B8 B9 61.24(11) . . ?
N1 B8 B7 122.52(15) . . ?
B12 B8 B7 59.58(11) . . ?
B9 B8 B7 108.83(14) . . ?
N1 B8 B4 119.54(15) . . ?
B12 B8 B4 107.74(14) . . ?
B9 B8 B4 58.58(11) . . ?
B7 B8 B4 108.67(14) . . ?
N1 B8 Ni1 104.69(12) . . ?
B12 B8 Ni1 120.94(12) . . ?
B9 B8 Ni1 119.71(12) . . ?
B7 B8 Ni1 67.35(9) . . ?
B4 B8 Ni1 66.20(9) . . ?
B5 B9 B8 110.62(14) . . ?
B5 B9 B4 60.76(12) . . ?
B8 B9 B4 62.96(11) . . ?
B5 B9 B10 59.08(12) . . ?
B8 B9 B10 107.36(14) . . ?
B4 B9 B10 107.94(14) . . ?
B5 B9 B12 107.83(15) . . ?
B8 B9 B12 59.28(11) . . ?
B4 B9 B12 109.66(14) . . ?
B10 B9 B12 59.39(11) . . ?
B5 B9 H9 122.9(13) . . ?
B8 B9 H9 120.3(13) . . ?
B4 B9 H9 123.0(13) . . ?
B10 B9 H9 121.1(13) . . ?
B12 B9 H9 119.0(13) . . ?
B5 B10 B6 59.65(12) . . ?
B5 B10 B11 109.41(14) . . ?
B6 B10 B11 60.62(12) . . ?
B5 B10 B12 109.27(14) . . ?
B6 B10 B12 106.92(14) . . ?
B11 B10 B12 58.88(12) . . ?
B5 B10 B9 59.53(12) . . ?
B6 B10 B9 105.64(14) . . ?
B11 B10 B9 107.18(14) . . ?
B12 B10 B9 60.70(12) . . ?
B5 B10 H10 120.1(10) . . ?
B6 B10 H10 119.8(10) . . ?
B11 B10 H10 120.1(10) . . ?
B12 B10 H10 123.8(10) . . ?
B9 B10 H10 125.5(10) . . ?
C2 B11 B12 102.26(14) . . ?
C2 B11 B7 56.81(11) . . ?
B12 B11 B7 60.49(12) . . ?
C2 B11 B10 103.98(14) . . ?
B12 B11 B10 60.90(12) . . ?
B7 B11 B10 109.67(15) . . ?
C2 B11 B6 59.03(11) . . ?
B12 B11 B6 107.72(15) . . ?
B7 B11 B6 107.97(14) . . ?
B10 B11 B6 59.62(12) . . ?
C2 B11 H11 118.6(11) . . ?
B12 B11 H11 129.9(11) . . ?
B7 B11 H11 119.5(11) . . ?
B10 B11 H11 126.9(11) . . ?
B6 B11 H11 117.4(11) . . ?
B11 B12 B7 60.09(11) . . ?
B11 B12 B8 107.93(14) . . ?
B7 B12 B8 60.51(11) . . ?
B11 B12 B10 60.23(12) . . ?
B7 B12 B10 108.81(14) . . ?
B8 B12 B10 107.93(14) . . ?
B11 B12 B9 107.61(14) . . ?
B7 B12 B9 108.17(14) . . ?
B8 B12 B9 59.48(11) . . ?
B10 B12 B9 59.90(12) . . ?
B11 B12 H12 124.4(11) . . ?
B7 B12 H12 122.3(11) . . ?
B8 B12 H12 120.0(11) . . ?
B10 B12 H12 121.8(11) . . ?
B9 B12 H12 119.8(11) . . ?
N2 C3 N1 116.83(16) . . ?
N2 C3 C4 125.06(16) . . ?
N1 C3 C4 117.86(16) . . ?
C3 C4 C5 110.58(15) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 111.30(14) . . ?
N2 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O1 C7 C6 112.57(15) . . ?
O1 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
O1 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 118.66(16) . . ?
C14 C9 P1 124.55(14) . . ?
C10 C9 P1 116.69(13) . . ?
C11 C10 C9 120.92(17) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C12 119.76(18) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C13 C12 C11 119.94(18) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 120.57(18) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C13 C14 C9 120.10(17) . . ?
C13 C14 H14A 119.9 . . ?
C9 C14 H14A 119.9 . . ?
C20 C15 C16 118.50(17) . . ?
C20 C15 P1 120.11(14) . . ?
C16 C15 P1 121.01(14) . . ?
C17 C16 C15 120.38(18) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C18 C17 C16 120.40(19) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C19 C18 C17 119.53(18) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C18 C19 C20 120.52(19) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C19 C20 C15 120.64(18) . . ?
C19 C20 H20A 119.7 . . ?
C15 C20 H20A 119.7 . . ?
C22 C21 C26 119.00(16) . . ?
C22 C21 P1 118.91(13) . . ?
C26 C21 P1 122.10(13) . . ?
C23 C22 C21 120.43(16) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C24 C23 C22 120.28(17) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 119.94(17) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C26 C25 C24 119.99(17) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C25 C26 C21 120.36(17) . . ?
C25 C26 H26A 119.8 . . ?
C21 C26 H26A 119.8 . . ?

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
B4 C1 C2 B7 3.6(2) . . . . ?
B6 C1 C2 B7 -105.76(16) . . . . ?
B5 C1 C2 B7 -66.22(18) . . . . ?
Ni1 C1 C2 B7 53.83(12) . . . . ?
B4 C1 C2 B11 72.11(18) . . . . ?
B6 C1 C2 B11 -37.28(14) . . . . ?
B5 C1 C2 B11 2.26(19) . . . . ?
Ni1 C1 C2 B11 122.32(13) . . . . ?
B4 C1 C2 B6 109.39(16) . . . . ?
B5 C1 C2 B6 39.54(14) . . . . ?
Ni1 C1 C2 B6 159.59(12) . . . . ?
B4 C1 C2 Ni1 -50.20(12) . . . . ?
B6 C1 C2 Ni1 -159.59(12) . . . . ?
B5 C1 C2 Ni1 -120.05(14) . . . . ?
C2 C1 B4 B9 -63.54(17) . . . . ?
B6 C1 B4 B9 4.7(2) . . . . ?
B5 C1 B4 B9 40.09(13) . . . . ?
Ni1 C1 B4 B9 -111.72(12) . . . . ?
C2 C1 B4 B5 -103.63(15) . . . . ?
B6 C1 B4 B5 -35.40(15) . . . . ?
Ni1 C1 B4 B5 -151.81(12) . . . . ?
C2 C1 B4 B8 -3.03(17) . . . . ?
B6 C1 B4 B8 65.20(18) . . . . ?
B5 C1 B4 B8 100.59(14) . . . . ?
Ni1 C1 B4 B8 -51.22(10) . . . . ?
C2 C1 B4 Ni1 48.19(11) . . . . ?
B6 C1 B4 Ni1 116.41(14) . . . . ?
B5 C1 B4 Ni1 151.81(12) . . . . ?
B4 C1 B5 B6 -143.79(15) . . . . ?
C2 C1 B5 B6 -39.73(14) . . . . ?
Ni1 C1 B5 B6 -111.49(16) . . . . ?
B4 C1 B5 B10 -103.15(16) . . . . ?
C2 C1 B5 B10 0.91(19) . . . . ?
B6 C1 B5 B10 40.64(14) . . . . ?
Ni1 C1 B5 B10 -70.85(18) . . . . ?
B4 C1 B5 B9 -39.93(14) . . . . ?
C2 C1 B5 B9 64.13(17) . . . . ?
B6 C1 B5 B9 103.86(15) . . . . ?
Ni1 C1 B5 B9 -7.6(2) . . . . ?
C2 C1 B5 B4 104.06(15) . . . . ?
B6 C1 B5 B4 143.79(15) . . . . ?
Ni1 C1 B5 B4 32.30(13) . . . . ?
B9 B4 B5 C1 -133.55(15) . . . . ?
B8 B4 B5 C1 -96.91(15) . . . . ?
Ni1 B4 B5 C1 -30.96(13) . . . . ?
C1 B4 B5 B6 31.57(14) . . . . ?
B9 B4 B5 B6 -101.98(16) . . . . ?
B8 B4 B5 B6 -65.34(17) . . . . ?
Ni1 B4 B5 B6 0.6(2) . . . . ?
C1 B4 B5 B10 95.34(16) . . . . ?
B9 B4 B5 B10 -38.21(14) . . . . ?
B8 B4 B5 B10 -1.57(19) . . . . ?
Ni1 B4 B5 B10 64.38(19) . . . . ?
C1 B4 B5 B9 133.55(15) . . . . ?
B8 B4 B5 B9 36.64(13) . . . . ?
Ni1 B4 B5 B9 102.59(15) . . . . ?
B4 C1 B6 C2 -100.83(16) . . . . ?
B5 C1 B6 C2 -137.37(15) . . . . ?
Ni1 C1 B6 C2 -21.77(13) . . . . ?
B4 C1 B6 B5 36.53(15) . . . . ?
C2 C1 B6 B5 137.37(15) . . . . ?
Ni1 C1 B6 B5 115.60(15) . . . . ?
B4 C1 B6 B10 -3.6(2) . . . . ?
C2 C1 B6 B10 97.20(15) . . . . ?
B5 C1 B6 B10 -40.17(14) . . . . ?
Ni1 C1 B6 B10 75.43(17) . . . . ?
B4 C1 B6 B11 -65.96(19) . . . . ?
C2 C1 B6 B11 34.87(13) . . . . ?
B5 C1 B6 B11 -102.50(16) . . . . ?
Ni1 C1 B6 B11 13.1(2) . . . . ?
B7 C2 B6 C1 106.23(16) . . . . ?
B11 C2 B6 C1 140.14(15) . . . . ?
Ni1 C2 B6 C1 23.91(14) . . . . ?
B7 C2 B6 B5 68.87(19) . . . . ?
C1 C2 B6 B5 -37.36(13) . . . . ?
B11 C2 B6 B5 102.78(16) . . . . ?
Ni1 C2 B6 B5 -13.5(2) . . . . ?
B7 C2 B6 B10 6.9(2) . . . . ?
C1 C2 B6 B10 -99.29(15) . . . . ?
B11 C2 B6 B10 40.85(14) . . . . ?
Ni1 C2 B6 B10 -75.39(18) . . . . ?
B7 C2 B6 B11 -33.91(15) . . . . ?
C1 C2 B6 B11 -140.14(15) . . . . ?
Ni1 C2 B6 B11 -116.23(16) . . . . ?
B10 B5 B6 C1 -133.84(15) . . . . ?
B9 B5 B6 C1 -93.12(15) . . . . ?
B4 B5 B6 C1 -30.14(13) . . . . ?
C1 B5 B6 C2 36.54(13) . . . . ?
B10 B5 B6 C2 -97.30(15) . . . . ?
B9 B5 B6 C2 -56.59(17) . . . . ?
B4 B5 B6 C2 6.40(18) . . . . ?
C1 B5 B6 B10 133.84(15) . . . . ?
B9 B5 B6 B10 40.72(13) . . . . ?
B4 B5 B6 B10 103.70(15) . . . . ?
C1 B5 B6 B11 98.37(15) . . . . ?
B10 B5 B6 B11 -35.48(13) . . . . ?
B9 B5 B6 B11 5.24(19) . . . . ?
B4 B5 B6 B11 68.23(17) . . . . ?
C1 C2 B7 B11 101.10(15) . . . . ?
B6 C2 B7 B11 33.78(15) . . . . ?
Ni1 C2 B7 B11 155.08(12) . . . . ?
C1 C2 B7 B12 59.31(17) . . . . ?
B11 C2 B7 B12 -41.79(13) . . . . ?
B6 C2 B7 B12 -8.0(2) . . . . ?
Ni1 C2 B7 B12 113.30(12) . . . . ?
C1 C2 B7 B8 -2.20(18) . . . . ?
B11 C2 B7 B8 -103.30(14) . . . . ?
B6 C2 B7 B8 -69.52(17) . . . . ?
Ni1 C2 B7 B8 51.78(10) . . . . ?
C1 C2 B7 Ni1 -53.99(12) . . . . ?
B11 C2 B7 Ni1 -155.08(12) . . . . ?
B6 C2 B7 Ni1 -121.30(15) . . . . ?
C3 N1 B8 B12 152.72(17) . . . . ?
C3 N1 B8 B9 -132.50(17) . . . . ?
C3 N1 B8 B7 79.7(2) . . . . ?
C3 N1 B8 B4 -63.2(2) . . . . ?
C3 N1 B8 Ni1 7.47(19) . . . . ?
C2 B7 B8 N1 -146.15(16) . . . . ?
B11 B7 B8 N1 151.28(16) . . . . ?
B12 B7 B8 N1 113.57(18) . . . . ?
Ni1 B7 B8 N1 -93.43(16) . . . . ?
C2 B7 B8 B12 100.27(14) . . . . ?
B11 B7 B8 B12 37.71(13) . . . . ?
Ni1 B7 B8 B12 153.00(12) . . . . ?
C2 B7 B8 B9 62.44(16) . . . . ?
B11 B7 B8 B9 -0.13(18) . . . . ?
B12 B7 B8 B9 -37.84(13) . . . . ?
Ni1 B7 B8 B9 115.16(13) . . . . ?
C2 B7 B8 B4 0.22(17) . . . . ?
B11 B7 B8 B4 -62.34(17) . . . . ?
B12 B7 B8 B4 -100.05(14) . . . . ?
Ni1 B7 B8 B4 52.94(10) . . . . ?
C2 B7 B8 Ni1 -52.73(10) . . . . ?
B11 B7 B8 Ni1 -115.29(13) . . . . ?
B12 B7 B8 Ni1 -153.00(12) . . . . ?
C1 B4 B8 N1 149.27(16) . . . . ?
B9 B4 B8 N1 -111.34(18) . . . . ?
B5 B4 B8 N1 -148.29(16) . . . . ?
Ni1 B4 B8 N1 93.93(15) . . . . ?
C1 B4 B8 B12 -61.33(17) . . . . ?
B9 B4 B8 B12 38.05(14) . . . . ?
B5 B4 B8 B12 1.11(18) . . . . ?
Ni1 B4 B8 B12 -116.67(13) . . . . ?
C1 B4 B8 B9 -99.39(15) . . . . ?
B5 B4 B8 B9 -36.94(13) . . . . ?
Ni1 B4 B8 B9 -154.73(13) . . . . ?
C1 B4 B8 B7 1.73(18) . . . . ?
B9 B4 B8 B7 101.12(15) . . . . ?
B5 B4 B8 B7 64.17(17) . . . . ?
Ni1 B4 B8 B7 -53.61(11) . . . . ?
C1 B4 B8 Ni1 55.34(11) . . . . ?
B9 B4 B8 Ni1 154.73(13) . . . . ?
B5 B4 B8 Ni1 117.78(13) . . . . ?
C1 B5 B9 B8 -2.55(19) . . . . ?
B6 B5 B9 B8 58.04(18) . . . . ?
B10 B5 B9 B8 98.41(16) . . . . ?
B4 B5 B9 B8 -39.89(14) . . . . ?
C1 B5 B9 B4 37.33(13) . . . . ?
B6 B5 B9 B4 97.92(15) . . . . ?
B10 B5 B9 B4 138.30(15) . . . . ?
C1 B5 B9 B10 -100.96(15) . . . . ?
B6 B5 B9 B10 -40.38(13) . . . . ?
B4 B5 B9 B10 -138.30(15) . . . . ?
C1 B5 B9 B12 -65.66(17) . . . . ?
B6 B5 B9 B12 -5.07(18) . . . . ?
B10 B5 B9 B12 35.30(13) . . . . ?
B4 B5 B9 B12 -103.00(15) . . . . ?
N1 B8 B9 B5 146.43(17) . . . . ?
B12 B8 B9 B5 -99.04(16) . . . . ?
B7 B8 B9 B5 -61.92(18) . . . . ?
B4 B8 B9 B5 38.92(14) . . . . ?
Ni1 B8 B9 B5 12.2(2) . . . . ?
N1 B8 B9 B4 107.51(19) . . . . ?
B12 B8 B9 B4 -137.95(15) . . . . ?
B7 B8 B9 B4 -100.84(15) . . . . ?
Ni1 B8 B9 B4 -26.73(13) . . . . ?
N1 B8 B9 B10 -150.80(16) . . . . ?
B12 B8 B9 B10 -36.26(13) . . . . ?
B7 B8 B9 B10 0.85(18) . . . . ?
B4 B8 B9 B10 101.69(15) . . . . ?
Ni1 B8 B9 B10 74.96(17) . . . . ?
N1 B8 B9 B12 -114.54(19) . . . . ?
B7 B8 B9 B12 37.12(13) . . . . ?
B4 B8 B9 B12 137.95(15) . . . . ?
Ni1 B8 B9 B12 111.23(15) . . . . ?
C1 B4 B9 B5 -40.63(14) . . . . ?
B8 B4 B9 B5 -137.64(15) . . . . ?
Ni1 B4 B9 B5 -113.10(15) . . . . ?
C1 B4 B9 B8 97.01(14) . . . . ?
B5 B4 B9 B8 137.64(15) . . . . ?
Ni1 B4 B9 B8 24.54(12) . . . . ?
C1 B4 B9 B10 -3.77(18) . . . . ?
B5 B4 B9 B10 36.86(13) . . . . ?
B8 B4 B9 B10 -100.78(15) . . . . ?
Ni1 B4 B9 B10 -76.24(16) . . . . ?
C1 B4 B9 B12 59.32(17) . . . . ?
B5 B4 B9 B12 99.95(16) . . . . ?
B8 B4 B9 B12 -37.69(13) . . . . ?
Ni1 B4 B9 B12 -13.15(19) . . . . ?
C1 B5 B10 B6 -39.66(13) . . . . ?
B9 B5 B10 B6 -134.97(15) . . . . ?
B4 B5 B10 B6 -97.32(16) . . . . ?
C1 B5 B10 B11 -3.66(19) . . . . ?
B6 B5 B10 B11 36.00(14) . . . . ?
B9 B5 B10 B11 -98.97(15) . . . . ?
B4 B5 B10 B11 -61.32(19) . . . . ?
C1 B5 B10 B12 59.13(18) . . . . ?
B6 B5 B10 B12 98.78(16) . . . . ?
B9 B5 B10 B12 -36.19(14) . . . . ?
B4 B5 B10 B12 1.5(2) . . . . ?
C1 B5 B10 B9 95.32(15) . . . . ?
B6 B5 B10 B9 134.97(15) . . . . ?
B4 B5 B10 B9 37.66(14) . . . . ?
C1 B6 B10 B5 40.15(13) . . . . ?
C2 B6 B10 B5 100.10(15) . . . . ?
B11 B6 B10 B5 140.49(15) . . . . ?
C1 B6 B10 B11 -100.34(15) . . . . ?
C2 B6 B10 B11 -40.39(13) . . . . ?
B5 B6 B10 B11 -140.49(15) . . . . ?
C1 B6 B10 B12 -62.65(18) . . . . ?
C2 B6 B10 B12 -2.70(19) . . . . ?
B5 B6 B10 B12 -102.80(16) . . . . ?
B11 B6 B10 B12 37.69(14) . . . . ?
C1 B6 B10 B9 0.86(18) . . . . ?
C2 B6 B10 B9 60.82(17) . . . . ?
B5 B6 B10 B9 -39.29(14) . . . . ?
B11 B6 B10 B9 101.21(15) . . . . ?
B8 B9 B10 B5 -104.06(15) . . . . ?
B4 B9 B10 B5 -37.60(13) . . . . ?
B12 B9 B10 B5 -140.27(14) . . . . ?
B5 B9 B10 B6 39.34(14) . . . . ?
B8 B9 B10 B6 -64.71(17) . . . . ?
B4 B9 B10 B6 1.74(18) . . . . ?
B12 B9 B10 B6 -100.93(15) . . . . ?
B5 B9 B10 B11 102.81(15) . . . . ?
B8 B9 B10 B11 -1.24(18) . . . . ?
B4 B9 B10 B11 65.21(17) . . . . ?
B12 B9 B10 B11 -37.46(13) . . . . ?
B5 B9 B10 B12 140.27(14) . . . . ?
B8 B9 B10 B12 36.22(13) . . . . ?
B4 B9 B10 B12 102.67(15) . . . . ?
B7 C2 B11 B12 41.89(13) . . . . ?
C1 C2 B11 B12 -67.04(17) . . . . ?
B6 C2 B11 B12 -103.46(15) . . . . ?
Ni1 C2 B11 B12 12.59(19) . . . . ?
C1 C2 B11 B7 -108.93(16) . . . . ?
B6 C2 B11 B7 -145.35(15) . . . . ?
Ni1 C2 B11 B7 -29.30(14) . . . . ?
B7 C2 B11 B10 104.58(15) . . . . ?
C1 C2 B11 B10 -4.36(18) . . . . ?
B6 C2 B11 B10 -40.78(13) . . . . ?
Ni1 C2 B11 B10 75.27(17) . . . . ?
B7 C2 B11 B6 145.35(15) . . . . ?
C1 C2 B11 B6 36.42(14) . . . . ?
Ni1 C2 B11 B6 116.05(16) . . . . ?
B12 B7 B11 C2 131.43(15) . . . . ?
B8 B7 B11 C2 93.50(15) . . . . ?
Ni1 B7 B11 C2 25.87(12) . . . . ?
C2 B7 B11 B12 -131.43(15) . . . . ?
B8 B7 B11 B12 -37.93(13) . . . . ?
Ni1 B7 B11 B12 -105.56(15) . . . . ?
C2 B7 B11 B10 -94.17(16) . . . . ?
B12 B7 B11 B10 37.26(14) . . . . ?
B8 B7 B11 B10 -0.67(19) . . . . ?
Ni1 B7 B11 B10 -68.30(18) . . . . ?
C2 B7 B11 B6 -30.83(14) . . . . ?
B12 B7 B11 B6 100.60(16) . . . . ?
B8 B7 B11 B6 62.67(18) . . . . ?
Ni1 B7 B11 B6 -5.0(2) . . . . ?
B5 B10 B11 C2 4.88(19) . . . . ?
B6 B10 B11 C2 40.48(13) . . . . ?
B12 B10 B11 C2 -96.42(14) . . . . ?
B9 B10 B11 C2 -58.13(17) . . . . ?
B5 B10 B11 B12 101.30(16) . . . . ?
B6 B10 B11 B12 136.90(15) . . . . ?
B9 B10 B11 B12 38.29(13) . . . . ?
B5 B10 B11 B7 64.21(19) . . . . ?
B6 B10 B11 B7 99.81(16) . . . . ?
B12 B10 B11 B7 -37.09(14) . . . . ?
B9 B10 B11 B7 1.19(19) . . . . ?
B5 B10 B11 B6 -35.60(14) . . . . ?
B12 B10 B11 B6 -136.90(15) . . . . ?
B9 B10 B11 B6 -98.61(15) . . . . ?
C1 B6 B11 C2 -34.44(13) . . . . ?
B5 B6 B11 C2 -97.27(15) . . . . ?
B10 B6 B11 C2 -132.72(15) . . . . ?
C1 B6 B11 B12 59.47(17) . . . . ?
C2 B6 B11 B12 93.91(15) . . . . ?
B5 B6 B11 B12 -3.36(19) . . . . ?
B10 B6 B11 B12 -38.81(13) . . . . ?
C1 B6 B11 B7 -4.42(19) . . . . ?
C2 B6 B11 B7 30.01(13) . . . . ?
B5 B6 B11 B7 -67.26(18) . . . . ?
B10 B6 B11 B7 -102.71(16) . . . . ?
C1 B6 B11 B10 98.29(16) . . . . ?
C2 B6 B11 B10 132.72(15) . . . . ?
B5 B6 B11 B10 35.45(14) . . . . ?
C2 B11 B12 B7 -39.94(12) . . . . ?
B10 B11 B12 B7 -139.27(15) . . . . ?
B6 B11 B12 B7 -101.04(15) . . . . ?
C2 B11 B12 B8 -1.50(17) . . . . ?
B7 B11 B12 B8 38.44(13) . . . . ?
B10 B11 B12 B8 -100.82(15) . . . . ?
B6 B11 B12 B8 -62.59(17) . . . . ?
C2 B11 B12 B10 99.32(15) . . . . ?
B7 B11 B12 B10 139.27(15) . . . . ?
B6 B11 B12 B10 38.23(13) . . . . ?
C2 B11 B12 B9 61.29(16) . . . . ?
B7 B11 B12 B9 101.23(15) . . . . ?
B10 B11 B12 B9 -38.03(13) . . . . ?
B6 B11 B12 B9 0.20(18) . . . . ?
C2 B7 B12 B11 42.47(13) . . . . ?
B8 B7 B12 B11 137.19(15) . . . . ?
Ni1 B7 B12 B11 110.31(14) . . . . ?
C2 B7 B12 B8 -94.72(14) . . . . ?
B11 B7 B12 B8 -137.19(15) . . . . ?
Ni1 B7 B12 B8 -26.87(12) . . . . ?
C2 B7 B12 B10 5.72(18) . . . . ?
B11 B7 B12 B10 -36.75(14) . . . . ?
B8 B7 B12 B10 100.43(15) . . . . ?
Ni1 B7 B12 B10 73.56(17) . . . . ?
C2 B7 B12 B9 -57.81(17) . . . . ?
B11 B7 B12 B9 -100.28(15) . . . . ?
B8 B7 B12 B9 36.90(13) . . . . ?
Ni1 B7 B12 B9 10.03(18) . . . . ?
N1 B8 B12 B11 -149.01(17) . . . . ?
B9 B8 B12 B11 100.27(15) . . . . ?
B7 B8 B12 B11 -38.26(13) . . . . ?
B4 B8 B12 B11 63.40(17) . . . . ?
Ni1 B8 B12 B11 -9.01(19) . . . . ?
N1 B8 B12 B7 -110.76(19) . . . . ?
B9 B8 B12 B7 138.52(14) . . . . ?
B4 B8 B12 B7 101.65(15) . . . . ?
Ni1 B8 B12 B7 29.24(13) . . . . ?
N1 B8 B12 B10 147.34(17) . . . . ?
B9 B8 B12 B10 36.62(13) . . . . ?
B7 B8 B12 B10 -101.91(15) . . . . ?
B4 B8 B12 B10 -0.26(18) . . . . ?
Ni1 B8 B12 B10 -72.66(17) . . . . ?
N1 B8 B12 B9 110.72(19) . . . . ?
B7 B8 B12 B9 -138.52(14) . . . . ?
B4 B8 B12 B9 -36.87(13) . . . . ?
Ni1 B8 B12 B9 -109.28(15) . . . . ?
B5 B10 B12 B11 -101.55(16) . . . . ?
B6 B10 B12 B11 -38.49(14) . . . . ?
B9 B10 B12 B11 -137.25(14) . . . . ?
B5 B10 B12 B7 -64.85(18) . . . . ?
B6 B10 B12 B7 -1.80(19) . . . . ?
B11 B10 B12 B7 36.69(14) . . . . ?
B9 B10 B12 B7 -100.56(15) . . . . ?
B5 B10 B12 B8 -0.73(19) . . . . ?
B6 B10 B12 B8 62.33(18) . . . . ?
B11 B10 B12 B8 100.82(15) . . . . ?
B9 B10 B12 B8 -36.43(13) . . . . ?
B5 B10 B12 B9 35.70(14) . . . . ?
B6 B10 B12 B9 98.76(15) . . . . ?
B11 B10 B12 B9 137.25(14) . . . . ?
B5 B9 B12 B11 3.01(18) . . . . ?
B8 B9 B12 B11 -100.83(15) . . . . ?
B4 B9 B12 B11 -61.53(18) . . . . ?
B10 B9 B12 B11 38.18(13) . . . . ?
B5 B9 B12 B7 66.49(17) . . . . ?
B8 B9 B12 B7 -37.35(13) . . . . ?
B4 B9 B12 B7 1.95(19) . . . . ?
B10 B9 B12 B7 101.66(15) . . . . ?
B5 B9 B12 B8 103.84(15) . . . . ?
B4 B9 B12 B8 39.30(14) . . . . ?
B10 B9 B12 B8 139.01(14) . . . . ?
B5 B9 B12 B10 -35.17(13) . . . . ?
B8 B9 B12 B10 -139.01(14) . . . . ?
B4 B9 B12 B10 -99.71(16) . . . . ?
C6 N2 C3 N1 166.52(15) . . . . ?
Ni1 N2 C3 N1 -9.5(2) . . . . ?
C6 N2 C3 C4 -19.3(2) . . . . ?
Ni1 N2 C3 C4 164.60(13) . . . . ?
B8 N1 C3 N2 0.5(2) . . . . ?
B8 N1 C3 C4 -174.07(15) . . . . ?
N2 C3 C4 C5 -74.1(2) . . . . ?
N1 C3 C4 C5 100.02(19) . . . . ?
C3 N2 C6 C7 -90.64(19) . . . . ?
Ni1 N2 C6 C7 85.06(17) . . . . ?
C8 O1 C7 C6 85.88(19) . . . . ?
N2 C6 C7 O1 68.99(19) . . . . ?
C21 P1 C9 C14 8.74(18) . . . . ?
C15 P1 C9 C14 -99.64(16) . . . . ?
Ni1 P1 C9 C14 135.26(14) . . . . ?
C21 P1 C9 C10 -167.59(13) . . . . ?
C15 P1 C9 C10 84.03(15) . . . . ?
Ni1 P1 C9 C10 -41.07(15) . . . . ?
C14 C9 C10 C11 2.5(3) . . . . ?
P1 C9 C10 C11 179.05(14) . . . . ?
C9 C10 C11 C12 -1.4(3) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C12 C13 C14 1.5(3) . . . . ?
C12 C13 C14 C9 -0.4(3) . . . . ?
C10 C9 C14 C13 -1.6(3) . . . . ?
P1 C9 C14 C13 -177.86(14) . . . . ?
C21 P1 C15 C20 32.26(16) . . . . ?
C9 P1 C15 C20 143.47(14) . . . . ?
Ni1 P1 C15 C20 -91.00(14) . . . . ?
C21 P1 C15 C16 -154.98(14) . . . . ?
C9 P1 C15 C16 -43.77(16) . . . . ?
Ni1 P1 C15 C16 81.76(15) . . . . ?
C20 C15 C16 C17 0.3(3) . . . . ?
P1 C15 C16 C17 -172.55(14) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C17 C18 C19 C20 1.2(3) . . . . ?
C18 C19 C20 C15 -1.2(3) . . . . ?
C16 C15 C20 C19 0.4(3) . . . . ?
P1 C15 C20 C19 173.37(14) . . . . ?
C9 P1 C21 C22 120.12(14) . . . . ?
C15 P1 C21 C22 -130.31(14) . . . . ?
Ni1 P1 C21 C22 -6.93(16) . . . . ?
C9 P1 C21 C26 -60.57(16) . . . . ?
C15 P1 C21 C26 49.00(16) . . . . ?
Ni1 P1 C21 C26 172.38(13) . . . . ?
C26 C21 C22 C23 1.4(3) . . . . ?
P1 C21 C22 C23 -179.26(14) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C22 C21 C26 C25 -1.0(3) . . . . ?
P1 C21 C26 C25 179.64(14) . . . . ?

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.067

_shelxl_version_number           2014/6



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

data_siv20
_database_code_depnum_ccdc_archive 'CCDC 2060239'
loop_
_audit_author_name
_audit_author_address
'Kyrill Yu. Suponitsky'
;A N Nesmeyanov Institute of Organoelement Compounds, RAS
Russia
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H26 B9 N3 Ni, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C9.50 H27 B9 Cl N3 Ni'
_chemical_formula_weight         374.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   12.8393(4)
_cell_length_b                   16.6197(5)
_cell_length_c                   18.0013(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.2950(10)
_cell_angle_gamma                90
_cell_volume                     3625.5(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8526
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      29.00

_exptl_crystal_description       prizm
_exptl_crystal_colour            dark-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.212
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014/5)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22458
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.080
_diffrn_reflns_theta_max         29.189
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4909
_reflns_number_gt                4148
_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       'APEX (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+3.7030P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4909
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0785
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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 Ni 0.96214(2) 0.18122(2) 0.49808(2) 0.01415(6) Uani 1 1 d . . . . .
C1 C 1.11716(12) 0.23465(9) 0.52143(8) 0.0172(3) Uani 1 1 d . . . . .
H1 H 1.1566 0.2061 0.4810 0.021 Uiso 1 1 calc R U . . .
C2 C 1.01228(13) 0.30000(9) 0.48818(9) 0.0181(3) Uani 1 1 d . . . . .
H2 H 0.9784 0.3174 0.4246 0.022 Uiso 1 1 calc R U . . .
B4 B 1.11137(14) 0.17991(10) 0.59639(10) 0.0160(3) Uani 1 1 d . . . . .
H4 H 1.1472 0.1181 0.6105 0.019 Uiso 1 1 calc R U . . .
B5 B 1.20282(13) 0.26329(10) 0.61363(10) 0.0175(3) Uani 1 1 d . . . . .
H5 H 1.2946 0.2556 0.6378 0.021 Uiso 1 1 calc R U . . .
B6 B 1.14105(14) 0.33602(11) 0.53998(10) 0.0195(3) Uani 1 1 d . . . . .
H6 H 1.1916 0.3738 0.5133 0.023 Uiso 1 1 calc R U . . .
B7 B 0.92437(13) 0.29542(10) 0.53667(10) 0.0167(3) Uani 1 1 d . . . . .
H7 H 0.8347 0.3107 0.5105 0.020 Uiso 1 1 calc R U . . .
B8 B 0.98385(13) 0.21617(10) 0.61018(9) 0.0149(3) Uani 1 1 d . . . . .
B9 B 1.11645(13) 0.25046(10) 0.67109(9) 0.0162(3) Uani 1 1 d . . . . .
H9 H 1.1503 0.2326 0.7346 0.019 Uiso 1 1 calc R U . . .
B10 B 1.13860(14) 0.34882(10) 0.63771(10) 0.0177(3) Uani 1 1 d . . . . .
H10 H 1.1880 0.3958 0.6790 0.021 Uiso 1 1 calc R U . . .
B11 B 1.02229(14) 0.37507(10) 0.55664(10) 0.0190(3) Uani 1 1 d . . . . .
H11 H 0.9973 0.4396 0.5442 0.023 Uiso 1 1 calc R U . . .
B12 B 1.00156(14) 0.32092(10) 0.63467(10) 0.0167(3) Uani 1 1 d . . . . .
H12 H 0.9599 0.3489 0.6740 0.020 Uiso 1 1 calc R U . . .
N1 N 0.91048(10) 0.16194(8) 0.63814(7) 0.0167(2) Uani 1 1 d . . . . .
H1N H 0.9087 0.1645 0.6865 0.020 Uiso 1 1 calc R U . . .
N2 N 0.86377(10) 0.10923(8) 0.51681(7) 0.0175(2) Uani 1 1 d . . . . .
N3 N 0.91781(11) 0.13327(8) 0.38925(7) 0.0187(3) Uani 1 1 d . . . . .
C3 C 0.84802(12) 0.10961(9) 0.58543(9) 0.0161(3) Uani 1 1 d . . . . .
C4 C 0.76577(13) 0.05568(9) 0.60464(10) 0.0209(3) Uani 1 1 d . . . . .
H1A H 0.6947 0.0591 0.5610 0.025 Uiso 1 1 calc R U . . .
H1B H 0.7921 -0.0006 0.6070 0.025 Uiso 1 1 calc R U . . .
C5 C 0.7453(2) 0.07444(14) 0.68055(15) 0.0507(7) Uani 1 1 d . . . . .
H2A H 0.7185 0.1298 0.6790 0.076 Uiso 1 1 calc R U . . .
H2B H 0.8142 0.0684 0.7247 0.076 Uiso 1 1 calc R U . . .
H2C H 0.6898 0.0373 0.6873 0.076 Uiso 1 1 calc R U . . .
C6 C 0.80053(14) 0.05883(10) 0.45049(9) 0.0231(3) Uani 1 1 d . . . . .
H6A H 0.7250 0.0530 0.4497 0.028 Uiso 0.922(3) 1 d R U P A 1
H6B H 0.8335 0.0058 0.4542 0.028 Uiso 0.922(3) 1 d R U P A 1
H6C H 0.7321 0.0848 0.4200 0.028 Uiso 0.078(3) 1 d R U P A 2
H6D H 0.7839 0.0069 0.4685 0.028 Uiso 0.078(3) 1 d R U P A 2
C7 C 0.80390(14) 0.10224(11) 0.37635(10) 0.0218(4) Uani 0.922(3) 1 d . . P A 1
H7A H 0.7824 0.0646 0.3312 0.026 Uiso 0.922(3) 1 calc R U P A 1
H7B H 0.7508 0.1475 0.3641 0.026 Uiso 0.922(3) 1 calc R U P A 1
C8 C 0.99342(16) 0.06620(12) 0.38780(11) 0.0292(4) Uani 0.922(3) 1 d . . P A 1
H8A H 1.0684 0.0872 0.3990 0.044 Uiso 0.922(3) 1 calc R U P A 1
H8B H 0.9688 0.0409 0.3357 0.044 Uiso 0.922(3) 1 calc R U P A 1
H8C H 0.9930 0.0263 0.4277 0.044 Uiso 0.922(3) 1 calc R U P A 1
C9 C 0.91429(17) 0.18931(12) 0.32392(10) 0.0278(4) Uani 0.922(3) 1 d . . P A 1
H9A H 0.8643 0.2341 0.3232 0.042 Uiso 0.922(3) 1 calc R U P A 1
H9B H 0.8878 0.1605 0.2737 0.042 Uiso 0.922(3) 1 calc R U P A 1
H9C H 0.9885 0.2103 0.3319 0.042 Uiso 0.922(3) 1 calc R U P A 1
C7A C 0.8789(14) 0.0499(11) 0.4018(10) 0.014(4) Uiso 0.078(3) 1 d . . P A 2
H7C H 0.9427 0.0158 0.4303 0.016 Uiso 0.078(3) 1 calc R U P A 2
H7D H 0.8396 0.0244 0.3505 0.016 Uiso 0.078(3) 1 calc R U P A 2
C8A C 0.999(2) 0.1286(15) 0.3529(14) 0.030(5) Uiso 0.078(3) 1 d . . P A 2
H8D H 1.0147 0.1827 0.3380 0.045 Uiso 0.078(3) 1 calc R U P A 2
H8E H 0.9717 0.0948 0.3058 0.045 Uiso 0.078(3) 1 calc R U P A 2
H8F H 1.0660 0.1050 0.3896 0.036 Uiso 0.078(3) 1 calc R U P A 2
C9A C 0.8160(17) 0.1828(12) 0.3469(12) 0.021(4) Uiso 0.078(3) 1 d . . P A 2
H9D H 0.8379 0.2384 0.3417 0.031 Uiso 0.078(3) 1 calc R U P A 2
H9E H 0.7651 0.1818 0.3771 0.031 Uiso 0.078(3) 1 calc R U P A 2
H9F H 0.7794 0.1600 0.2945 0.031 Uiso 0.078(3) 1 calc R U P A 2
Cl1S Cl 0.58723(5) -0.07551(3) 0.32580(3) 0.04574(14) Uani 1 1 d . . . . .
C1S C 0.5000 -0.01557(15) 0.2500 0.0258(5) Uani 1 2 d S T P . .
H1S H 0.4556 0.0187 0.2713 0.031 Uiso 1 1 d 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 N2 1.8500(13) . ?
Ni1 N3 2.0149(13) . ?
Ni1 B8 2.0286(16) . ?
Ni1 C1 2.0913(15) . ?
Ni1 C2 2.1021(15) . ?
Ni1 B7 2.1312(17) . ?
Ni1 B4 2.1360(17) . ?
C1 B4 1.649(2) . ?
C1 C2 1.679(2) . ?
C1 B6 1.725(2) . ?
C1 B5 1.728(2) . ?
C1 H1 1.1200 . ?
C2 B7 1.641(2) . ?
C2 B6 1.715(2) . ?
C2 B11 1.728(2) . ?
C2 H2 1.1200 . ?
B4 B9 1.769(2) . ?
B4 B5 1.776(2) . ?
B4 B8 1.837(2) . ?
B4 H4 1.1200 . ?
B5 B9 1.761(2) . ?
B5 B10 1.768(2) . ?
B5 B6 1.776(2) . ?
B5 H5 1.1200 . ?
B6 B11 1.771(3) . ?
B6 B10 1.783(2) . ?
B6 H6 1.1200 . ?
B7 B12 1.766(2) . ?
B7 B11 1.779(2) . ?
B7 B8 1.844(2) . ?
B7 H7 1.1200 . ?
B8 N1 1.505(2) . ?
B8 B9 1.787(2) . ?
B8 B12 1.792(2) . ?
B9 B10 1.796(2) . ?
B9 B12 1.827(2) . ?
B9 H9 1.1200 . ?
B10 B11 1.764(2) . ?
B10 B12 1.803(2) . ?
B10 H10 1.1200 . ?
B11 B12 1.761(2) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
N1 C3 1.3405(19) . ?
N1 H1N 0.8800 . ?
N2 C3 1.3159(19) . ?
N2 C6 1.4649(19) . ?
N3 C8A 1.40(2) . ?
N3 C8 1.484(2) . ?
N3 C9 1.489(2) . ?
N3 C7 1.495(2) . ?
N3 C7A 1.514(18) . ?
N3 C9A 1.52(2) . ?
C3 C4 1.510(2) . ?
C4 C5 1.507(2) . ?
C4 H1A 0.9900 . ?
C4 H1B 0.9900 . ?
C5 H2A 0.9800 . ?
C5 H2B 0.9800 . ?
C5 H2C 0.9800 . ?
C6 C7 1.530(2) . ?
C6 C7A 1.544(17) . ?
C6 H6A 0.9701 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9701 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7A H7C 0.9900 . ?
C7A H7D 0.9900 . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9A H9D 0.9800 . ?
C9A H9E 0.9800 . ?
C9A H9F 0.9800 . ?
Cl1S C1S 1.7603(15) . ?
C1S Cl1S 1.7602(15) 2_655 ?
C1S H1S 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N3 86.03(5) . . ?
N2 Ni1 B8 83.19(6) . . ?
N3 Ni1 B8 169.16(6) . . ?
N2 Ni1 C1 154.12(6) . . ?
N3 Ni1 C1 107.92(5) . . ?
B8 Ni1 C1 82.51(6) . . ?
N2 Ni1 C2 150.40(6) . . ?
N3 Ni1 C2 106.56(6) . . ?
B8 Ni1 C2 82.54(6) . . ?
C1 Ni1 C2 47.20(6) . . ?
N2 Ni1 B7 105.90(6) . . ?
N3 Ni1 B7 130.36(6) . . ?
B8 Ni1 B7 52.56(7) . . ?
C1 Ni1 B7 81.97(6) . . ?
C2 Ni1 B7 45.61(6) . . ?
N2 Ni1 B4 108.78(6) . . ?
N3 Ni1 B4 133.58(6) . . ?
B8 Ni1 B4 52.26(6) . . ?
C1 Ni1 B4 45.92(6) . . ?
C2 Ni1 B4 82.18(6) . . ?
B7 Ni1 B4 88.71(6) . . ?
B4 C1 C2 113.63(11) . . ?
B4 C1 B6 115.68(12) . . ?
C2 C1 B6 60.50(9) . . ?
B4 C1 B5 63.41(10) . . ?
C2 C1 B5 110.20(11) . . ?
B6 C1 B5 61.89(10) . . ?
B4 C1 Ni1 68.47(8) . . ?
C2 C1 Ni1 66.74(7) . . ?
B6 C1 Ni1 123.37(10) . . ?
B5 C1 Ni1 124.86(9) . . ?
B4 C1 H1 116.8 . . ?
C2 C1 H1 121.6 . . ?
B6 C1 H1 116.7 . . ?
B5 C1 H1 117.4 . . ?
Ni1 C1 H1 107.1 . . ?
B7 C2 C1 113.07(11) . . ?
B7 C2 B6 115.83(12) . . ?
C1 C2 B6 61.08(10) . . ?
B7 C2 B11 63.67(10) . . ?
C1 C2 B11 110.54(11) . . ?
B6 C2 B11 61.91(10) . . ?
B7 C2 Ni1 68.13(8) . . ?
C1 C2 Ni1 66.06(7) . . ?
B6 C2 Ni1 123.28(10) . . ?
B11 C2 Ni1 124.76(10) . . ?
B7 C2 H2 116.9 . . ?
C1 C2 H2 121.7 . . ?
B6 C2 H2 116.4 . . ?
B11 C2 H2 117.1 . . ?
Ni1 C2 H2 107.6 . . ?
C1 B4 B9 104.83(11) . . ?
C1 B4 B5 60.44(9) . . ?
B9 B4 B5 59.59(9) . . ?
C1 B4 B8 102.29(11) . . ?
B9 B4 B8 59.37(9) . . ?
B5 B4 B8 106.73(11) . . ?
C1 B4 Ni1 65.61(8) . . ?
B9 B4 Ni1 114.88(10) . . ?
B5 B4 Ni1 119.80(10) . . ?
B8 B4 Ni1 60.86(7) . . ?
C1 B4 H4 124.4 . . ?
B9 B4 H4 121.8 . . ?
B5 B4 H4 118.5 . . ?
B8 B4 H4 126.0 . . ?
Ni1 B4 H4 112.7 . . ?
C1 B5 B9 101.91(11) . . ?
C1 B5 B10 104.88(11) . . ?
B9 B5 B10 61.19(9) . . ?
C1 B5 B6 58.99(9) . . ?
B9 B5 B6 107.96(12) . . ?
B10 B5 B6 60.41(10) . . ?
C1 B5 B4 56.15(9) . . ?
B9 B5 B4 60.00(9) . . ?
B10 B5 B4 109.59(11) . . ?
B6 B5 B4 107.11(12) . . ?
C1 B5 H5 126.6 . . ?
B9 B5 H5 122.9 . . ?
B10 B5 H5 120.8 . . ?
B6 B5 H5 121.4 . . ?
B4 B5 H5 121.9 . . ?
C2 B6 C1 58.41(9) . . ?
C2 B6 B11 59.40(9) . . ?
C1 B6 B11 106.42(12) . . ?
C2 B6 B5 106.31(12) . . ?
C1 B6 B5 59.12(9) . . ?
B11 B6 B5 108.67(12) . . ?
C2 B6 B10 104.48(11) . . ?
C1 B6 B10 104.34(11) . . ?
B11 B6 B10 59.50(10) . . ?
B5 B6 B10 59.57(10) . . ?
C2 B6 H6 123.6 . . ?
C1 B6 H6 123.7 . . ?
B11 B6 H6 121.4 . . ?
B5 B6 H6 121.5 . . ?
B10 B6 H6 124.0 . . ?
C2 B7 B12 105.23(12) . . ?
C2 B7 B11 60.56(10) . . ?
B12 B7 B11 59.58(9) . . ?
C2 B7 B8 102.73(11) . . ?
B12 B7 B8 59.47(9) . . ?
B11 B7 B8 106.80(11) . . ?
C2 B7 Ni1 66.26(8) . . ?
B12 B7 Ni1 115.24(10) . . ?
B11 B7 Ni1 120.46(10) . . ?
B8 B7 Ni1 60.86(7) . . ?
C2 B7 H7 124.0 . . ?
B12 B7 H7 121.6 . . ?
B11 B7 H7 118.4 . . ?
B8 B7 H7 126.0 . . ?
Ni1 B7 H7 112.2 . . ?
N1 B8 B9 124.09(12) . . ?
N1 B8 B12 122.82(12) . . ?
B9 B8 B12 61.40(9) . . ?
N1 B8 B4 122.21(12) . . ?
B9 B8 B4 58.42(9) . . ?
B12 B8 B4 107.80(11) . . ?
N1 B8 B7 120.73(12) . . ?
B9 B8 B7 107.29(11) . . ?
B12 B8 B7 58.09(9) . . ?
B4 B8 B7 108.28(11) . . ?
N1 B8 Ni1 105.41(10) . . ?
B9 B8 Ni1 119.45(10) . . ?
B12 B8 Ni1 119.17(10) . . ?
B4 B8 Ni1 66.88(7) . . ?
B7 B8 Ni1 66.58(7) . . ?
B5 B9 B4 60.41(9) . . ?
B5 B9 B8 109.60(11) . . ?
B4 B9 B8 62.21(9) . . ?
B5 B9 B10 59.57(10) . . ?
B4 B9 B10 108.61(11) . . ?
B8 B9 B10 108.01(11) . . ?
B5 B9 B12 107.58(11) . . ?
B4 B9 B12 109.24(11) . . ?
B8 B9 B12 59.44(9) . . ?
B10 B9 B12 59.67(9) . . ?
B5 B9 H9 121.6 . . ?
B4 B9 H9 120.3 . . ?
B8 B9 H9 120.7 . . ?
B10 B9 H9 122.1 . . ?
B12 B9 H9 122.1 . . ?
B11 B10 B5 109.40(12) . . ?
B11 B10 B6 59.94(10) . . ?
B5 B10 B6 60.02(10) . . ?
B11 B10 B9 108.52(12) . . ?
B5 B10 B9 59.24(9) . . ?
B6 B10 B9 106.13(12) . . ?
B11 B10 B12 59.17(10) . . ?
B5 B10 B12 108.39(12) . . ?
B6 B10 B12 105.94(12) . . ?
B9 B10 B12 61.01(9) . . ?
B11 B10 H10 121.1 . . ?
B5 B10 H10 121.1 . . ?
B6 B10 H10 123.2 . . ?
B9 B10 H10 122.0 . . ?
B12 B10 H10 122.2 . . ?
C2 B11 B12 101.81(11) . . ?
C2 B11 B10 104.75(12) . . ?
B12 B11 B10 61.53(10) . . ?
C2 B11 B6 58.68(10) . . ?
B12 B11 B6 108.25(12) . . ?
B10 B11 B6 60.57(10) . . ?
C2 B11 B7 55.77(9) . . ?
B12 B11 B7 59.85(9) . . ?
B10 B11 B7 109.37(12) . . ?
B6 B11 B7 106.47(12) . . ?
C2 B11 H11 126.8 . . ?
B12 B11 H11 122.7 . . ?
B10 B11 H11 120.7 . . ?
B6 B11 H11 121.5 . . ?
B7 B11 H11 122.4 . . ?
B11 B12 B7 60.57(10) . . ?
B11 B12 B8 109.91(12) . . ?
B7 B12 B8 62.44(9) . . ?
B11 B12 B10 59.31(9) . . ?
B7 B12 B10 108.18(12) . . ?
B8 B12 B10 107.49(12) . . ?
B11 B12 B9 107.27(11) . . ?
B7 B12 B9 108.94(11) . . ?
B8 B12 B9 59.15(9) . . ?
B10 B12 B9 59.32(9) . . ?
B11 B12 H12 121.5 . . ?
B7 B12 H12 120.3 . . ?
B8 B12 H12 120.7 . . ?
B10 B12 H12 122.6 . . ?
B9 B12 H12 122.4 . . ?
C3 N1 B8 116.48(12) . . ?
C3 N1 H1N 121.8 . . ?
B8 N1 H1N 121.8 . . ?
C3 N2 C6 123.51(13) . . ?
C3 N2 Ni1 119.60(10) . . ?
C6 N2 Ni1 116.69(10) . . ?
C8 N3 C9 107.77(14) . . ?
C8 N3 C7 110.51(14) . . ?
C9 N3 C7 108.67(13) . . ?
C8A N3 C7A 110.6(12) . . ?
C8A N3 C9A 116.3(13) . . ?
C7A N3 C9A 107.4(10) . . ?
C8A N3 Ni1 117.5(10) . . ?
C8 N3 Ni1 109.75(10) . . ?
C9 N3 Ni1 116.45(11) . . ?
C7 N3 Ni1 103.60(9) . . ?
C7A N3 Ni1 102.6(7) . . ?
C9A N3 Ni1 101.2(8) . . ?
N2 C3 N1 115.22(13) . . ?
N2 C3 C4 123.24(13) . . ?
N1 C3 C4 121.54(13) . . ?
C5 C4 C3 115.47(14) . . ?
C5 C4 H1A 108.4 . . ?
C3 C4 H1A 108.4 . . ?
C5 C4 H1B 108.4 . . ?
C3 C4 H1B 108.4 . . ?
H1A C4 H1B 107.5 . . ?
C4 C5 H2A 109.5 . . ?
C4 C5 H2B 109.5 . . ?
H2A C5 H2B 109.5 . . ?
C4 C5 H2C 109.5 . . ?
H2A C5 H2C 109.5 . . ?
H2B C5 H2C 109.5 . . ?
N2 C6 C7 105.87(13) . . ?
N2 C6 C7A 103.2(7) . . ?
N2 C6 H6A 110.6 . . ?
C7 C6 H6A 110.6 . . ?
N2 C6 H6B 110.6 . . ?
C7 C6 H6B 110.6 . . ?
H6A C6 H6B 108.7 . . ?
N2 C6 H6C 111.1 . . ?
C7A C6 H6C 111.1 . . ?
N2 C6 H6D 111.1 . . ?
C7A C6 H6D 111.1 . . ?
H6C C6 H6D 109.1 . . ?
N3 C7 C6 109.59(13) . . ?
N3 C7 H7A 109.8 . . ?
C6 C7 H7A 109.8 . . ?
N3 C7 H7B 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C7A C6 107.8(11) . . ?
N3 C7A H7C 110.1 . . ?
C6 C7A H7C 110.1 . . ?
N3 C7A H7D 110.1 . . ?
C6 C7A H7D 110.1 . . ?
H7C C7A H7D 108.5 . . ?
N3 C8A H8D 109.5 . . ?
N3 C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
N3 C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
N3 C9A H9D 109.5 . . ?
N3 C9A H9E 109.5 . . ?
H9D C9A H9E 109.5 . . ?
N3 C9A H9F 109.5 . . ?
H9D C9A H9F 109.5 . . ?
H9E C9A H9F 109.5 . . ?
Cl1S C1S Cl1S 111.07(14) 2_655 . ?
Cl1S C1S H1S 109.4 2_655 . ?
Cl1S C1S H1S 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B4 C1 C2 B7 -0.59(17) . . . . ?
B6 C1 C2 B7 -107.81(13) . . . . ?
B5 C1 C2 B7 -69.51(15) . . . . ?
Ni1 C1 C2 B7 50.80(10) . . . . ?
B4 C1 C2 B6 107.21(13) . . . . ?
B5 C1 C2 B6 38.29(11) . . . . ?
Ni1 C1 C2 B6 158.60(10) . . . . ?
B4 C1 C2 B11 68.60(15) . . . . ?
B6 C1 C2 B11 -38.62(11) . . . . ?
B5 C1 C2 B11 -0.32(15) . . . . ?
Ni1 C1 C2 B11 119.99(11) . . . . ?
B4 C1 C2 Ni1 -51.39(10) . . . . ?
B6 C1 C2 Ni1 -158.60(10) . . . . ?
B5 C1 C2 Ni1 -120.31(10) . . . . ?
C2 C1 B4 B9 -60.46(15) . . . . ?
B6 C1 B4 B9 6.84(16) . . . . ?
B5 C1 B4 B9 41.22(11) . . . . ?
Ni1 C1 B4 B9 -110.96(10) . . . . ?
C2 C1 B4 B5 -101.68(13) . . . . ?
B6 C1 B4 B5 -34.38(12) . . . . ?
Ni1 C1 B4 B5 -152.19(10) . . . . ?
C2 C1 B4 B8 0.75(15) . . . . ?
B6 C1 B4 B8 68.04(14) . . . . ?
B5 C1 B4 B8 102.42(12) . . . . ?
Ni1 C1 B4 B8 -49.76(8) . . . . ?
C2 C1 B4 Ni1 50.51(10) . . . . ?
B6 C1 B4 Ni1 117.80(12) . . . . ?
B5 C1 B4 Ni1 152.19(10) . . . . ?
B4 C1 B5 B9 -40.82(11) . . . . ?
C2 C1 B5 B9 66.24(13) . . . . ?
B6 C1 B5 B9 103.94(12) . . . . ?
Ni1 C1 B5 B9 -8.89(16) . . . . ?
B4 C1 B5 B10 -103.86(12) . . . . ?
C2 C1 B5 B10 3.21(15) . . . . ?
B6 C1 B5 B10 40.90(11) . . . . ?
Ni1 C1 B5 B10 -71.92(14) . . . . ?
B4 C1 B5 B6 -144.76(12) . . . . ?
C2 C1 B5 B6 -37.69(11) . . . . ?
Ni1 C1 B5 B6 -112.83(13) . . . . ?
C2 C1 B5 B4 107.07(12) . . . . ?
B6 C1 B5 B4 144.76(12) . . . . ?
Ni1 C1 B5 B4 31.93(11) . . . . ?
B9 B4 B5 C1 -132.39(12) . . . . ?
B8 B4 B5 C1 -94.88(12) . . . . ?
Ni1 B4 B5 C1 -29.32(10) . . . . ?
C1 B4 B5 B9 132.39(12) . . . . ?
B8 B4 B5 B9 37.51(11) . . . . ?
Ni1 B4 B5 B9 103.06(12) . . . . ?
C1 B4 B5 B10 95.13(12) . . . . ?
B9 B4 B5 B10 -37.25(11) . . . . ?
B8 B4 B5 B10 0.26(15) . . . . ?
Ni1 B4 B5 B10 65.81(14) . . . . ?
C1 B4 B5 B6 31.16(11) . . . . ?
B9 B4 B5 B6 -101.23(13) . . . . ?
B8 B4 B5 B6 -63.72(14) . . . . ?
Ni1 B4 B5 B6 1.84(16) . . . . ?
B7 C2 B6 C1 103.30(13) . . . . ?
B11 C2 B6 C1 138.51(12) . . . . ?
Ni1 C2 B6 C1 23.50(11) . . . . ?
B7 C2 B6 B11 -35.22(12) . . . . ?
C1 C2 B6 B11 -138.51(12) . . . . ?
Ni1 C2 B6 B11 -115.01(12) . . . . ?
B7 C2 B6 B5 67.17(16) . . . . ?
C1 C2 B6 B5 -36.13(11) . . . . ?
B11 C2 B6 B5 102.38(13) . . . . ?
Ni1 C2 B6 B5 -12.62(16) . . . . ?
B7 C2 B6 B10 5.17(17) . . . . ?
C1 C2 B6 B10 -98.13(12) . . . . ?
B11 C2 B6 B10 40.38(11) . . . . ?
Ni1 C2 B6 B10 -74.63(14) . . . . ?
B4 C1 B6 C2 -103.83(13) . . . . ?
B5 C1 B6 C2 -138.75(12) . . . . ?
Ni1 C1 B6 C2 -23.66(10) . . . . ?
B4 C1 B6 B11 -67.35(15) . . . . ?
C2 C1 B6 B11 36.47(11) . . . . ?
B5 C1 B6 B11 -102.28(12) . . . . ?
Ni1 C1 B6 B11 12.81(16) . . . . ?
B4 C1 B6 B5 34.93(12) . . . . ?
C2 C1 B6 B5 138.75(12) . . . . ?
Ni1 C1 B6 B5 115.09(12) . . . . ?
B4 C1 B6 B10 -5.44(16) . . . . ?
C2 C1 B6 B10 98.39(12) . . . . ?
B5 C1 B6 B10 -40.37(11) . . . . ?
Ni1 C1 B6 B10 74.72(13) . . . . ?
C1 B5 B6 C2 35.82(11) . . . . ?
B9 B5 B6 C2 -57.52(15) . . . . ?
B10 B5 B6 C2 -97.49(12) . . . . ?
B4 B5 B6 C2 5.73(15) . . . . ?
B9 B5 B6 C1 -93.34(12) . . . . ?
B10 B5 B6 C1 -133.30(12) . . . . ?
B4 B5 B6 C1 -30.09(11) . . . . ?
C1 B5 B6 B11 98.37(13) . . . . ?
B9 B5 B6 B11 5.03(16) . . . . ?
B10 B5 B6 B11 -34.93(11) . . . . ?
B4 B5 B6 B11 68.28(15) . . . . ?
C1 B5 B6 B10 133.30(12) . . . . ?
B9 B5 B6 B10 39.96(11) . . . . ?
B4 B5 B6 B10 103.21(12) . . . . ?
C1 C2 B7 B12 61.54(15) . . . . ?
B6 C2 B7 B12 -6.27(16) . . . . ?
B11 C2 B7 B12 -40.86(11) . . . . ?
Ni1 C2 B7 B12 111.29(10) . . . . ?
C1 C2 B7 B11 102.40(13) . . . . ?
B6 C2 B7 B11 34.59(12) . . . . ?
Ni1 C2 B7 B11 152.14(10) . . . . ?
C1 C2 B7 B8 0.11(15) . . . . ?
B6 C2 B7 B8 -67.70(15) . . . . ?
B11 C2 B7 B8 -102.29(12) . . . . ?
Ni1 C2 B7 B8 49.85(8) . . . . ?
C1 C2 B7 Ni1 -49.74(10) . . . . ?
B6 C2 B7 Ni1 -117.55(12) . . . . ?
B11 C2 B7 Ni1 -152.14(10) . . . . ?
C1 B4 B8 N1 146.91(13) . . . . ?
B9 B4 B8 N1 -112.98(15) . . . . ?
B5 B4 B8 N1 -150.59(13) . . . . ?
Ni1 B4 B8 N1 94.16(13) . . . . ?
C1 B4 B8 B9 -100.11(12) . . . . ?
B5 B4 B8 B9 -37.61(11) . . . . ?
Ni1 B4 B8 B9 -152.86(10) . . . . ?
C1 B4 B8 B12 -62.06(14) . . . . ?
B9 B4 B8 B12 38.05(11) . . . . ?
B5 B4 B8 B12 0.44(15) . . . . ?
Ni1 B4 B8 B12 -114.81(11) . . . . ?
C1 B4 B8 B7 -0.65(14) . . . . ?
B9 B4 B8 B7 99.46(12) . . . . ?
B5 B4 B8 B7 61.85(14) . . . . ?
Ni1 B4 B8 B7 -53.40(9) . . . . ?
C1 B4 B8 Ni1 52.75(9) . . . . ?
B9 B4 B8 Ni1 152.86(10) . . . . ?
B5 B4 B8 Ni1 115.25(10) . . . . ?
C2 B7 B8 N1 -147.79(13) . . . . ?
B12 B7 B8 N1 111.87(15) . . . . ?
B11 B7 B8 N1 149.48(13) . . . . ?
Ni1 B7 B8 N1 -94.55(13) . . . . ?
C2 B7 B8 B9 62.00(13) . . . . ?
B12 B7 B8 B9 -38.34(11) . . . . ?
B11 B7 B8 B9 -0.73(15) . . . . ?
Ni1 B7 B8 B9 115.23(10) . . . . ?
C2 B7 B8 B12 100.34(12) . . . . ?
B11 B7 B8 B12 37.61(11) . . . . ?
Ni1 B7 B8 B12 153.57(10) . . . . ?
C2 B7 B8 B4 0.34(14) . . . . ?
B12 B7 B8 B4 -100.00(12) . . . . ?
B11 B7 B8 B4 -62.39(14) . . . . ?
Ni1 B7 B8 B4 53.58(9) . . . . ?
C2 B7 B8 Ni1 -53.24(9) . . . . ?
B12 B7 B8 Ni1 -153.57(10) . . . . ?
B11 B7 B8 Ni1 -115.97(11) . . . . ?
C1 B5 B9 B4 38.82(10) . . . . ?
B10 B5 B9 B4 139.40(12) . . . . ?
B6 B5 B9 B4 99.80(13) . . . . ?
C1 B5 B9 B8 -0.70(15) . . . . ?
B10 B5 B9 B8 99.87(13) . . . . ?
B6 B5 B9 B8 60.27(15) . . . . ?
B4 B5 B9 B8 -39.52(11) . . . . ?
C1 B5 B9 B10 -100.57(12) . . . . ?
B6 B5 B9 B10 -39.60(11) . . . . ?
B4 B5 B9 B10 -139.40(12) . . . . ?
C1 B5 B9 B12 -63.75(13) . . . . ?
B10 B5 B9 B12 36.83(11) . . . . ?
B6 B5 B9 B12 -2.77(15) . . . . ?
B4 B5 B9 B12 -102.57(12) . . . . ?
C1 B4 B9 B5 -41.66(11) . . . . ?
B8 B4 B9 B5 -137.34(12) . . . . ?
Ni1 B4 B9 B5 -111.29(11) . . . . ?
C1 B4 B9 B8 95.68(12) . . . . ?
B5 B4 B9 B8 137.34(12) . . . . ?
Ni1 B4 B9 B8 26.05(9) . . . . ?
C1 B4 B9 B10 -5.35(15) . . . . ?
B5 B4 B9 B10 36.31(11) . . . . ?
B8 B4 B9 B10 -101.03(12) . . . . ?
Ni1 B4 B9 B10 -74.98(13) . . . . ?
C1 B4 B9 B12 58.11(14) . . . . ?
B5 B4 B9 B12 99.77(12) . . . . ?
B8 B4 B9 B12 -37.57(11) . . . . ?
Ni1 B4 B9 B12 -11.52(15) . . . . ?
N1 B8 B9 B5 148.56(13) . . . . ?
B12 B8 B9 B5 -99.33(13) . . . . ?
B4 B8 B9 B5 38.72(11) . . . . ?
B7 B8 B9 B5 -62.48(14) . . . . ?
Ni1 B8 B9 B5 9.92(16) . . . . ?
N1 B8 B9 B4 109.84(15) . . . . ?
B12 B8 B9 B4 -138.05(12) . . . . ?
B7 B8 B9 B4 -101.20(12) . . . . ?
Ni1 B8 B9 B4 -28.80(10) . . . . ?
N1 B8 B9 B10 -148.16(13) . . . . ?
B12 B8 B9 B10 -36.05(11) . . . . ?
B4 B8 B9 B10 102.00(12) . . . . ?
B7 B8 B9 B10 0.80(15) . . . . ?
Ni1 B8 B9 B10 73.20(14) . . . . ?
N1 B8 B9 B12 -112.11(15) . . . . ?
B4 B8 B9 B12 138.05(12) . . . . ?
B7 B8 B9 B12 36.85(10) . . . . ?
Ni1 B8 B9 B12 109.25(12) . . . . ?
C1 B5 B10 B11 -4.90(15) . . . . ?
B9 B5 B10 B11 -100.50(13) . . . . ?
B6 B5 B10 B11 35.29(11) . . . . ?
B4 B5 B10 B11 -63.76(15) . . . . ?
C1 B5 B10 B6 -40.19(11) . . . . ?
B9 B5 B10 B6 -135.79(12) . . . . ?
B4 B5 B10 B6 -99.04(13) . . . . ?
C1 B5 B10 B9 95.60(12) . . . . ?
B6 B5 B10 B9 135.79(12) . . . . ?
B4 B5 B10 B9 36.75(11) . . . . ?
C1 B5 B10 B12 57.99(14) . . . . ?
B9 B5 B10 B12 -37.61(11) . . . . ?
B6 B5 B10 B12 98.18(13) . . . . ?
B4 B5 B10 B12 -0.86(16) . . . . ?
C2 B6 B10 B11 -40.34(11) . . . . ?
C1 B6 B10 B11 -100.84(12) . . . . ?
B5 B6 B10 B11 -140.98(12) . . . . ?
C2 B6 B10 B5 100.65(13) . . . . ?
C1 B6 B10 B5 40.14(11) . . . . ?
B11 B6 B10 B5 140.98(12) . . . . ?
C2 B6 B10 B9 62.06(14) . . . . ?
C1 B6 B10 B9 1.55(15) . . . . ?
B11 B6 B10 B9 102.39(12) . . . . ?
B5 B6 B10 B9 -38.59(11) . . . . ?
C2 B6 B10 B12 -1.71(15) . . . . ?
C1 B6 B10 B12 -62.21(14) . . . . ?
B11 B6 B10 B12 38.63(11) . . . . ?
B5 B6 B10 B12 -102.36(12) . . . . ?
B5 B9 B10 B11 102.02(13) . . . . ?
B4 B9 B10 B11 65.35(15) . . . . ?
B8 B9 B10 B11 -0.58(15) . . . . ?
B12 B9 B10 B11 -36.53(11) . . . . ?
B4 B9 B10 B5 -36.67(11) . . . . ?
B8 B9 B10 B5 -102.60(12) . . . . ?
B12 B9 B10 B5 -138.55(12) . . . . ?
B5 B9 B10 B6 38.96(11) . . . . ?
B4 B9 B10 B6 2.29(15) . . . . ?
B8 B9 B10 B6 -63.64(14) . . . . ?
B12 B9 B10 B6 -99.59(12) . . . . ?
B5 B9 B10 B12 138.55(12) . . . . ?
B4 B9 B10 B12 101.88(12) . . . . ?
B8 B9 B10 B12 35.95(11) . . . . ?
B7 C2 B11 B12 40.29(11) . . . . ?
C1 C2 B11 B12 -66.06(14) . . . . ?
B6 C2 B11 B12 -104.32(12) . . . . ?
Ni1 C2 B11 B12 8.43(16) . . . . ?
B7 C2 B11 B10 103.64(12) . . . . ?
C1 C2 B11 B10 -2.71(15) . . . . ?
B6 C2 B11 B10 -40.97(11) . . . . ?
Ni1 C2 B11 B10 71.77(14) . . . . ?
B7 C2 B11 B6 144.61(12) . . . . ?
C1 C2 B11 B6 38.26(11) . . . . ?
Ni1 C2 B11 B6 112.75(13) . . . . ?
C1 C2 B11 B7 -106.35(12) . . . . ?
B6 C2 B11 B7 -144.61(12) . . . . ?
Ni1 C2 B11 B7 -31.86(11) . . . . ?
B5 B10 B11 C2 4.71(15) . . . . ?
B6 B10 B11 C2 40.03(11) . . . . ?
B9 B10 B11 C2 -58.29(14) . . . . ?
B12 B10 B11 C2 -95.62(12) . . . . ?
B5 B10 B11 B12 100.33(13) . . . . ?
B6 B10 B11 B12 135.65(12) . . . . ?
B9 B10 B11 B12 37.33(11) . . . . ?
B5 B10 B11 B6 -35.32(11) . . . . ?
B9 B10 B11 B6 -98.32(13) . . . . ?
B12 B10 B11 B6 -135.65(12) . . . . ?
B5 B10 B11 B7 63.11(15) . . . . ?
B6 B10 B11 B7 98.43(13) . . . . ?
B9 B10 B11 B7 0.11(16) . . . . ?
B12 B10 B11 B7 -37.22(11) . . . . ?
C1 B6 B11 C2 -36.04(10) . . . . ?
B5 B6 B11 C2 -98.32(13) . . . . ?
B10 B6 B11 C2 -133.28(12) . . . . ?
C2 B6 B11 B12 92.96(12) . . . . ?
C1 B6 B11 B12 56.92(15) . . . . ?
B5 B6 B11 B12 -5.36(16) . . . . ?
B10 B6 B11 B12 -40.32(11) . . . . ?
C2 B6 B11 B10 133.28(12) . . . . ?
C1 B6 B11 B10 97.24(12) . . . . ?
B5 B6 B11 B10 34.96(11) . . . . ?
C2 B6 B11 B7 29.96(11) . . . . ?
C1 B6 B11 B7 -6.08(15) . . . . ?
B5 B6 B11 B7 -68.36(14) . . . . ?
B10 B6 B11 B7 -103.32(13) . . . . ?
B12 B7 B11 C2 132.95(12) . . . . ?
B8 B7 B11 C2 95.39(12) . . . . ?
Ni1 B7 B11 C2 29.75(10) . . . . ?
C2 B7 B11 B12 -132.95(12) . . . . ?
B8 B7 B11 B12 -37.56(11) . . . . ?
Ni1 B7 B11 B12 -103.20(12) . . . . ?
C2 B7 B11 B10 -95.00(13) . . . . ?
B12 B7 B11 B10 37.94(12) . . . . ?
B8 B7 B11 B10 0.38(15) . . . . ?
Ni1 B7 B11 B10 -65.25(15) . . . . ?
C2 B7 B11 B6 -31.06(11) . . . . ?
B12 B7 B11 B6 101.89(13) . . . . ?
B8 B7 B11 B6 64.33(14) . . . . ?
Ni1 B7 B11 B6 -1.31(16) . . . . ?
C2 B11 B12 B7 -38.19(10) . . . . ?
B10 B11 B12 B7 -138.71(12) . . . . ?
B6 B11 B12 B7 -98.84(13) . . . . ?
C2 B11 B12 B8 1.51(15) . . . . ?
B10 B11 B12 B8 -99.01(13) . . . . ?
B6 B11 B12 B8 -59.14(15) . . . . ?
B7 B11 B12 B8 39.70(11) . . . . ?
C2 B11 B12 B10 100.52(12) . . . . ?
B6 B11 B12 B10 39.87(11) . . . . ?
B7 B11 B12 B10 138.71(12) . . . . ?
C2 B11 B12 B9 64.22(13) . . . . ?
B10 B11 B12 B9 -36.30(11) . . . . ?
B6 B11 B12 B9 3.57(15) . . . . ?
B7 B11 B12 B9 102.41(12) . . . . ?
C2 B7 B12 B11 41.35(11) . . . . ?
B8 B7 B12 B11 137.35(12) . . . . ?
Ni1 B7 B12 B11 111.90(12) . . . . ?
C2 B7 B12 B8 -96.00(12) . . . . ?
B11 B7 B12 B8 -137.35(12) . . . . ?
Ni1 B7 B12 B8 -25.45(10) . . . . ?
C2 B7 B12 B10 4.68(15) . . . . ?
B11 B7 B12 B10 -36.67(11) . . . . ?
B8 B7 B12 B10 100.68(12) . . . . ?
Ni1 B7 B12 B10 75.23(13) . . . . ?
C2 B7 B12 B9 -58.25(14) . . . . ?
B11 B7 B12 B9 -99.60(13) . . . . ?
B8 B7 B12 B9 37.76(10) . . . . ?
Ni1 B7 B12 B9 12.31(15) . . . . ?
N1 B8 B12 B11 -147.21(13) . . . . ?
B9 B8 B12 B11 98.70(13) . . . . ?
B4 B8 B12 B11 61.97(14) . . . . ?
B7 B8 B12 B11 -38.87(11) . . . . ?
Ni1 B8 B12 B11 -10.99(16) . . . . ?
N1 B8 B12 B7 -108.34(15) . . . . ?
B9 B8 B12 B7 137.58(12) . . . . ?
B4 B8 B12 B7 100.84(12) . . . . ?
Ni1 B8 B12 B7 27.89(10) . . . . ?
N1 B8 B12 B10 149.86(13) . . . . ?
B9 B8 B12 B10 35.78(11) . . . . ?
B4 B8 B12 B10 -0.96(15) . . . . ?
B7 B8 B12 B10 -101.80(12) . . . . ?
Ni1 B8 B12 B10 -73.91(14) . . . . ?
N1 B8 B12 B9 114.08(15) . . . . ?
B4 B8 B12 B9 -36.73(10) . . . . ?
B7 B8 B12 B9 -137.58(12) . . . . ?
Ni1 B8 B12 B9 -109.69(12) . . . . ?
B5 B10 B12 B11 -102.07(13) . . . . ?
B6 B10 B12 B11 -38.99(11) . . . . ?
B9 B10 B12 B11 -138.90(12) . . . . ?
B11 B10 B12 B7 37.22(11) . . . . ?
B5 B10 B12 B7 -64.85(14) . . . . ?
B6 B10 B12 B7 -1.77(15) . . . . ?
B9 B10 B12 B7 -101.68(12) . . . . ?
B11 B10 B12 B8 103.19(13) . . . . ?
B5 B10 B12 B8 1.12(15) . . . . ?
B6 B10 B12 B8 64.20(14) . . . . ?
B9 B10 B12 B8 -35.71(11) . . . . ?
B11 B10 B12 B9 138.90(12) . . . . ?
B5 B10 B12 B9 36.83(11) . . . . ?
B6 B10 B12 B9 99.91(13) . . . . ?
B5 B9 B12 B11 -0.49(15) . . . . ?
B4 B9 B12 B11 -64.51(14) . . . . ?
B8 B9 B12 B11 -103.29(12) . . . . ?
B10 B9 B12 B11 36.29(11) . . . . ?
B5 B9 B12 B7 63.58(14) . . . . ?
B4 B9 B12 B7 -0.44(15) . . . . ?
B8 B9 B12 B7 -39.22(11) . . . . ?
B10 B9 B12 B7 100.36(13) . . . . ?
B5 B9 B12 B8 102.80(12) . . . . ?
B4 B9 B12 B8 38.78(11) . . . . ?
B10 B9 B12 B8 139.58(12) . . . . ?
B5 B9 B12 B10 -36.78(11) . . . . ?
B4 B9 B12 B10 -100.80(12) . . . . ?
B8 B9 B12 B10 -139.58(12) . . . . ?
B9 B8 N1 C3 -146.39(14) . . . . ?
B12 B8 N1 C3 138.16(14) . . . . ?
B4 B8 N1 C3 -75.11(17) . . . . ?
B7 B8 N1 C3 68.55(17) . . . . ?
Ni1 B8 N1 C3 -3.04(15) . . . . ?
N3 Ni1 N2 C3 -178.18(12) . . . . ?
B8 Ni1 N2 C3 0.64(12) . . . . ?
C1 Ni1 N2 C3 57.50(19) . . . . ?
C2 Ni1 N2 C3 -61.02(18) . . . . ?
B7 Ni1 N2 C3 -47.25(13) . . . . ?
B4 Ni1 N2 C3 46.88(13) . . . . ?
N3 Ni1 N2 C6 -3.08(11) . . . . ?
B8 Ni1 N2 C6 175.74(12) . . . . ?
C1 Ni1 N2 C6 -127.40(14) . . . . ?
C2 Ni1 N2 C6 114.08(14) . . . . ?
B7 Ni1 N2 C6 127.85(11) . . . . ?
B4 Ni1 N2 C6 -138.02(11) . . . . ?
C6 N2 C3 N1 -177.42(14) . . . . ?
Ni1 N2 C3 N1 -2.67(18) . . . . ?
C6 N2 C3 C4 2.4(2) . . . . ?
Ni1 N2 C3 C4 177.18(11) . . . . ?
B8 N1 C3 N2 3.79(19) . . . . ?
B8 N1 C3 C4 -176.06(13) . . . . ?
N2 C3 C4 C5 -169.90(18) . . . . ?
N1 C3 C4 C5 9.9(2) . . . . ?
C3 N2 C6 C7 154.31(14) . . . . ?
Ni1 N2 C6 C7 -20.58(16) . . . . ?
C3 N2 C6 C7A -155.4(7) . . . . ?
Ni1 N2 C6 C7A 29.7(7) . . . . ?
C8 N3 C7 C6 73.61(17) . . . . ?
C9 N3 C7 C6 -168.34(14) . . . . ?
Ni1 N3 C7 C6 -43.90(14) . . . . ?
N2 C6 C7 N3 42.71(17) . . . . ?
C8A N3 C7A C6 173.5(12) . . . . ?
C9A N3 C7A C6 -58.7(13) . . . . ?
Ni1 N3 C7A C6 47.4(10) . . . . ?
N2 C6 C7A N3 -50.3(10) . . . . ?

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.063

_shelxl_version_number           2014/6



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

data_siv21
_database_code_depnum_ccdc_archive 'CCDC 2060240'
loop_
_audit_author_name
_audit_author_address
'Kyrill Yu. Suponitsky'
;A N Nesmeyanov Institute of Organoelement Compounds, RAS
Russia
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H26 B9 N3 Pd'
_chemical_formula_sum            'C9 H26 B9 N3 Pd'
_chemical_formula_weight         380.02

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.1055(2)
_cell_length_b                   9.5283(2)
_cell_length_c                   17.8737(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.4805(8)
_cell_angle_gamma                90
_cell_volume                     1720.97(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9176
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      33.87

_exptl_crystal_description       prizm
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.069
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014/5)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27205
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.279
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4158
_reflns_number_gt                3851
_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       'APEX (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0104P)²+1.1792P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4158
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0407
_refine_ls_wR_factor_gt          0.0399
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.53535(2) 0.89183(2) 0.14377(2) 0.01187(4) Uani 1 1 d . . . . .
C1 C 0.34550(15) 0.81196(17) 0.20514(9) 0.0149(3) Uani 1 1 d . . . . .
C2 C 0.30992(15) 0.90770(16) 0.12887(8) 0.0130(3) Uani 1 1 d . . . . .
B4 B 0.45036(17) 0.68589(19) 0.18854(10) 0.0149(3) Uani 1 1 d . . . . .
B5 B 0.27940(18) 0.64605(19) 0.19663(11) 0.0173(4) Uani 1 1 d . . . . .
B6 B 0.19243(18) 0.79571(19) 0.16492(10) 0.0158(3) Uani 1 1 d . . . . .
B7 B 0.38079(17) 0.85487(18) 0.05175(10) 0.0128(3) Uani 1 1 d . . . . .
B8 B 0.48472(17) 0.70576(18) 0.08532(10) 0.0138(3) Uani 1 1 d . . . . .
B9 B 0.37171(18) 0.57809(18) 0.12189(11) 0.0157(3) Uani 1 1 d . . . . .
B10 B 0.20471(17) 0.64224(19) 0.10777(10) 0.0155(3) Uani 1 1 d . . . . .
B11 B 0.21373(17) 0.80961(19) 0.06654(10) 0.0139(3) Uani 1 1 d . . . . .
B12 B 0.32791(17) 0.68155(19) 0.03908(10) 0.0142(3) Uani 1 1 d . . . . .
N1 N 0.61408(13) 0.66383(15) 0.05036(8) 0.0156(3) Uani 1 1 d . . . . .
H1N H 0.6230(19) 0.598(2) 0.0249(11) 0.018(5) Uiso 1 1 d . . . . .
N2 N 0.71320(12) 0.84872(14) 0.10648(7) 0.0142(3) Uani 1 1 d . . . . .
N3 N 0.63240(13) 1.08125(14) 0.18482(7) 0.0150(3) Uani 1 1 d . . . . .
C3 C 0.72437(15) 0.73826(16) 0.06332(9) 0.0145(3) Uani 1 1 d . . . . .
C4 C 0.85170(15) 0.69454(17) 0.02661(9) 0.0177(3) Uani 1 1 d . . . . .
H4A H 0.8529 0.5911 0.0212 0.021 Uiso 1 1 calc R U . . .
H4B H 0.9272 0.7217 0.0592 0.021 Uiso 1 1 calc R U . . .
C5 C 0.86849(18) 0.7618(2) -0.05029(10) 0.0249(4) Uani 1 1 d . . . . .
H5A H 0.9519 0.7302 -0.0722 0.037 Uiso 1 1 calc R U . . .
H5B H 0.8698 0.8642 -0.0451 0.037 Uiso 1 1 calc R U . . .
H5C H 0.7946 0.7342 -0.0829 0.037 Uiso 1 1 calc R U . . .
C6 C 0.81880(15) 0.94410(17) 0.13035(9) 0.0160(3) Uani 1 1 d . . . . .
H6A H 0.8888 0.9480 0.0920 0.019 Uiso 1 1 calc R U . . .
H6B H 0.8589 0.9110 0.1779 0.019 Uiso 1 1 calc R U . . .
C7 C 0.75773(15) 1.08819(16) 0.14090(9) 0.0151(3) Uani 1 1 d . . . . .
H7A H 0.8218 1.1497 0.1673 0.018 Uiso 1 1 calc R U . . .
H7B H 0.7388 1.1301 0.0913 0.018 Uiso 1 1 calc R U . . .
C8 C 0.66143(18) 1.07114(19) 0.26608(9) 0.0224(4) Uani 1 1 d . . . . .
H8A H 0.7120 1.1537 0.2822 0.034 Uiso 1 1 calc R U . . .
H8B H 0.7133 0.9862 0.2761 0.034 Uiso 1 1 calc R U . . .
H8C H 0.5782 1.0668 0.2937 0.034 Uiso 1 1 calc R U . . .
C9 C 0.55373(17) 1.20943(18) 0.17015(10) 0.0209(3) Uani 1 1 d . . . . .
H9A H 0.6046 1.2921 0.1858 0.031 Uiso 1 1 calc R U . . .
H9B H 0.4712 1.2052 0.1984 0.031 Uiso 1 1 calc R U . . .
H9C H 0.5333 1.2159 0.1166 0.031 Uiso 1 1 calc R U . . .
H1 H 0.3377(17) 0.8586(19) 0.2507(10) 0.015(5) Uiso 1 1 d . . . . .
H2 H 0.2836(18) 1.005(2) 0.1394(10) 0.018(5) Uiso 1 1 d . . . . .
H4 H 0.5177(18) 0.6400(19) 0.2333(10) 0.017(5) Uiso 1 1 d . . . . .
H5 H 0.241(2) 0.596(2) 0.2458(12) 0.027(5) Uiso 1 1 d . . . . .
H6 H 0.1110(18) 0.839(2) 0.1947(10) 0.020(5) Uiso 1 1 d . . . . .
H7 H 0.4029(18) 0.9247(19) 0.0068(10) 0.018(5) Uiso 1 1 d . . . . .
H9 H 0.3944(18) 0.468(2) 0.1175(10) 0.021(5) Uiso 1 1 d . . . . .
H10 H 0.1205(19) 0.572(2) 0.0987(10) 0.021(5) Uiso 1 1 d . . . . .
H11 H 0.1356(18) 0.8586(19) 0.0353(10) 0.019(5) Uiso 1 1 d . . . . .
H12 H 0.3254(17) 0.6373(19) -0.0158(10) 0.015(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 1.9656(13) . ?
Pd1 B8 2.1184(17) . ?
Pd1 N3 2.1784(13) . ?
Pd1 B7 2.2859(17) . ?
Pd1 B4 2.2891(18) . ?
Pd1 C2 2.2963(15) . ?
Pd1 C1 2.3449(16) . ?
C1 B4 1.631(2) . ?
C1 C2 1.677(2) . ?
C1 B6 1.707(2) . ?
C1 B5 1.722(2) . ?
C1 H1 0.932(18) . ?
C2 B7 1.638(2) . ?
C2 B6 1.725(2) . ?
C2 B11 1.744(2) . ?
C2 H2 0.983(19) . ?
B4 B9 1.758(3) . ?
B4 B5 1.776(3) . ?
B4 B8 1.890(3) . ?
B4 H4 1.134(18) . ?
B5 B10 1.753(3) . ?
B5 B9 1.759(3) . ?
B5 B6 1.766(3) . ?
B5 H5 1.08(2) . ?
B6 B11 1.778(3) . ?
B6 B10 1.789(3) . ?
B6 H6 1.067(19) . ?
B7 B12 1.750(2) . ?
B7 B11 1.764(2) . ?
B7 B8 1.863(2) . ?
B7 H7 1.068(18) . ?
B8 N1 1.508(2) . ?
B8 B9 1.796(2) . ?
B8 B12 1.796(2) . ?
B9 B10 1.811(3) . ?
B9 B12 1.830(3) . ?
B9 H9 1.079(19) . ?
B10 B11 1.759(3) . ?
B10 B12 1.795(3) . ?
B10 H10 1.091(19) . ?
B11 B12 1.752(3) . ?
B11 H11 1.071(18) . ?
B12 H12 1.068(18) . ?
N1 C3 1.340(2) . ?
N1 H1N 0.78(2) . ?
N2 C3 1.310(2) . ?
N2 C6 1.4625(19) . ?
N3 C9 1.480(2) . ?
N3 C8 1.482(2) . ?
N3 C7 1.4971(19) . ?
C3 C4 1.508(2) . ?
C4 C5 1.527(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.518(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 B8 82.85(6) . . ?
N2 Pd1 N3 82.93(5) . . ?
B8 Pd1 N3 164.95(6) . . ?
N2 Pd1 B7 110.18(6) . . ?
B8 Pd1 B7 49.87(6) . . ?
N3 Pd1 B7 132.29(6) . . ?
N2 Pd1 B4 106.63(6) . . ?
B8 Pd1 B4 50.59(7) . . ?
N3 Pd1 B4 139.61(6) . . ?
B7 Pd1 B4 82.15(6) . . ?
N2 Pd1 C2 152.06(5) . . ?
B8 Pd1 C2 76.27(6) . . ?
N3 Pd1 C2 115.33(5) . . ?
B7 Pd1 C2 41.88(6) . . ?
B4 Pd1 C2 73.87(6) . . ?
N2 Pd1 C1 147.66(6) . . ?
B8 Pd1 C1 76.35(6) . . ?
N3 Pd1 C1 118.63(5) . . ?
B7 Pd1 C1 74.32(6) . . ?
B4 Pd1 C1 41.19(6) . . ?
C2 Pd1 C1 42.34(5) . . ?
B4 C1 C2 112.83(12) . . ?
B4 C1 B6 116.39(13) . . ?
C2 C1 B6 61.29(10) . . ?
B4 C1 B5 63.90(11) . . ?
C2 C1 B5 110.32(12) . . ?
B6 C1 B5 61.98(10) . . ?
B4 C1 Pd1 67.57(8) . . ?
C2 C1 Pd1 67.28(7) . . ?
B6 C1 Pd1 125.05(10) . . ?
B5 C1 Pd1 125.09(10) . . ?
B4 C1 H1 124.8(11) . . ?
C2 C1 H1 115.6(11) . . ?
B6 C1 H1 109.2(11) . . ?
B5 C1 H1 118.7(11) . . ?
Pd1 C1 H1 109.2(11) . . ?
B7 C2 C1 115.13(12) . . ?
B7 C2 B6 115.55(12) . . ?
C1 C2 B6 60.22(10) . . ?
B7 C2 B11 62.80(10) . . ?
C1 C2 B11 110.02(12) . . ?
B6 C2 B11 61.67(10) . . ?
B7 C2 Pd1 68.72(8) . . ?
C1 C2 Pd1 70.38(7) . . ?
B6 C2 Pd1 126.95(10) . . ?
B11 C2 Pd1 125.86(10) . . ?
B7 C2 H2 124.9(11) . . ?
C1 C2 H2 114.4(11) . . ?
B6 C2 H2 108.9(11) . . ?
B11 C2 H2 118.6(11) . . ?
Pd1 C2 H2 108.0(11) . . ?
C1 B4 B9 105.24(12) . . ?
C1 B4 B5 60.56(10) . . ?
B9 B4 B5 59.71(10) . . ?
C1 B4 B8 103.23(12) . . ?
B9 B4 B8 58.85(10) . . ?
B5 B4 B8 106.73(12) . . ?
C1 B4 Pd1 71.24(8) . . ?
B9 B4 Pd1 115.65(10) . . ?
B5 B4 Pd1 125.44(11) . . ?
B8 B4 Pd1 60.02(7) . . ?
C1 B4 H4 122.9(9) . . ?
B9 B4 H4 121.2(9) . . ?
B5 B4 H4 116.0(9) . . ?
B8 B4 H4 127.9(9) . . ?
Pd1 B4 H4 110.7(9) . . ?
C1 B5 B10 105.23(12) . . ?
C1 B5 B9 101.37(12) . . ?
B10 B5 B9 62.06(11) . . ?
C1 B5 B6 58.59(10) . . ?
B10 B5 B6 61.09(10) . . ?
B9 B5 B6 108.61(13) . . ?
C1 B5 B4 55.54(10) . . ?
B10 B5 B4 110.02(13) . . ?
B9 B5 B4 59.63(10) . . ?
B6 B5 B4 106.44(12) . . ?
C1 B5 H5 118.6(11) . . ?
B10 B5 H5 125.1(11) . . ?
B9 B5 H5 130.7(11) . . ?
B6 B5 H5 116.2(11) . . ?
B4 B5 H5 121.3(11) . . ?
C1 B6 C2 58.49(9) . . ?
C1 B6 B5 59.43(10) . . ?
C2 B6 B5 106.09(12) . . ?
C1 B6 B11 107.03(12) . . ?
C2 B6 B11 59.69(9) . . ?
B5 B6 B11 108.27(13) . . ?
C1 B6 B10 104.34(12) . . ?
C2 B6 B10 103.96(12) . . ?
B5 B6 B10 59.10(10) . . ?
B11 B6 B10 59.11(10) . . ?
C1 B6 H6 117.0(10) . . ?
C2 B6 H6 118.8(10) . . ?
B5 B6 H6 122.5(10) . . ?
B11 B6 H6 124.4(10) . . ?
B10 B6 H6 131.2(10) . . ?
C2 B7 B12 105.30(12) . . ?
C2 B7 B11 61.54(10) . . ?
B12 B7 B11 59.81(10) . . ?
C2 B7 B8 102.28(12) . . ?
B12 B7 B8 59.52(9) . . ?
B11 B7 B8 107.63(12) . . ?
C2 B7 Pd1 69.40(8) . . ?
B12 B7 Pd1 116.40(10) . . ?
B11 B7 Pd1 125.36(10) . . ?
B8 B7 Pd1 60.39(7) . . ?
C2 B7 H7 122.5(10) . . ?
B12 B7 H7 123.8(10) . . ?
B11 B7 H7 118.1(10) . . ?
B8 B7 H7 126.6(10) . . ?
Pd1 B7 H7 107.4(10) . . ?
N1 B8 B9 121.86(13) . . ?
N1 B8 B12 122.69(13) . . ?
B9 B8 B12 61.25(10) . . ?
N1 B8 B7 123.85(13) . . ?
B9 B8 B7 105.98(11) . . ?
B12 B8 B7 57.10(9) . . ?
N1 B8 B4 123.04(13) . . ?
B9 B8 B4 56.91(10) . . ?
B12 B8 B4 105.53(12) . . ?
B7 B8 B4 106.44(11) . . ?
N1 B8 Pd1 102.68(10) . . ?
B9 B8 Pd1 122.63(11) . . ?
B12 B8 Pd1 122.89(11) . . ?
B7 B8 Pd1 69.74(8) . . ?
B4 B8 Pd1 69.39(8) . . ?
B4 B9 B5 60.66(10) . . ?
B4 B9 B8 64.24(10) . . ?
B5 B9 B8 111.71(13) . . ?
B4 B9 B10 108.23(12) . . ?
B5 B9 B10 58.81(10) . . ?
B8 B9 B10 108.39(12) . . ?
B4 B9 B12 109.78(12) . . ?
B5 B9 B12 106.85(12) . . ?
B8 B9 B12 59.39(10) . . ?
B10 B9 B12 59.10(10) . . ?
B4 B9 H9 121.6(10) . . ?
B5 B9 H9 121.9(10) . . ?
B8 B9 H9 119.8(10) . . ?
B10 B9 H9 121.1(10) . . ?
B12 B9 H9 121.1(10) . . ?
B5 B10 B11 109.71(13) . . ?
B5 B10 B6 59.81(10) . . ?
B11 B10 B6 60.15(10) . . ?
B5 B10 B12 108.63(12) . . ?
B11 B10 B12 59.06(10) . . ?
B6 B10 B12 105.77(12) . . ?
B5 B10 B9 59.14(10) . . ?
B11 B10 B9 108.23(12) . . ?
B6 B10 B9 105.39(12) . . ?
B12 B10 B9 60.98(10) . . ?
B5 B10 H10 118.5(10) . . ?
B11 B10 H10 122.2(10) . . ?
B6 B10 H10 121.7(10) . . ?
B12 B10 H10 124.7(10) . . ?
B9 B10 H10 122.7(10) . . ?
C2 B11 B12 100.80(12) . . ?
C2 B11 B10 104.40(12) . . ?
B12 B11 B10 61.49(10) . . ?
C2 B11 B7 55.65(9) . . ?
B12 B11 B7 59.68(10) . . ?
B10 B11 B7 109.71(12) . . ?
C2 B11 B6 58.64(9) . . ?
B12 B11 B6 108.09(12) . . ?
B10 B11 B6 60.74(10) . . ?
B7 B11 B6 106.87(12) . . ?
C2 B11 H11 120.3(10) . . ?
B12 B11 H11 129.9(10) . . ?
B10 B11 H11 125.0(10) . . ?
B7 B11 H11 121.2(10) . . ?
B6 B11 H11 117.0(10) . . ?
B7 B12 B11 60.50(10) . . ?
B7 B12 B10 108.73(12) . . ?
B11 B12 B10 59.45(10) . . ?
B7 B12 B8 63.38(10) . . ?
B11 B12 B8 111.23(12) . . ?
B10 B12 B8 109.04(12) . . ?
B7 B12 B9 109.40(12) . . ?
B11 B12 B9 107.70(12) . . ?
B10 B12 B9 59.92(10) . . ?
B8 B12 B9 59.36(10) . . ?
B7 B12 H12 119.8(10) . . ?
B11 B12 H12 121.4(10) . . ?
B10 B12 H12 122.3(10) . . ?
B8 B12 H12 119.2(10) . . ?
B9 B12 H12 122.3(10) . . ?
C3 N1 B8 120.74(14) . . ?
C3 N1 H1N 115.3(14) . . ?
B8 N1 H1N 124.0(14) . . ?
C3 N2 C6 127.20(13) . . ?
C3 N2 Pd1 116.81(10) . . ?
C6 N2 Pd1 115.99(10) . . ?
C9 N3 C8 109.20(13) . . ?
C9 N3 C7 109.04(12) . . ?
C8 N3 C7 110.81(12) . . ?
C9 N3 Pd1 112.61(10) . . ?
C8 N3 Pd1 111.16(10) . . ?
C7 N3 Pd1 103.91(9) . . ?
N2 C3 N1 116.84(14) . . ?
N2 C3 C4 123.78(14) . . ?
N1 C3 C4 119.36(14) . . ?
C3 C4 C5 112.17(14) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 107.57(12) . . ?
N2 C6 H6A 110.2 . . ?
C7 C6 H6A 110.2 . . ?
N2 C6 H6B 110.2 . . ?
C7 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
N3 C7 C6 111.83(12) . . ?
N3 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
N3 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
B4 C1 C2 B7 2.33(18) . . . . ?
B6 C1 C2 B7 -106.29(14) . . . . ?
B5 C1 C2 B7 -66.99(16) . . . . ?
Pd1 C1 C2 B7 53.64(11) . . . . ?
B4 C1 C2 B6 108.61(14) . . . . ?
B5 C1 C2 B6 39.30(12) . . . . ?
Pd1 C1 C2 B6 159.93(10) . . . . ?
B4 C1 C2 B11 70.83(15) . . . . ?
B6 C1 C2 B11 -37.78(12) . . . . ?
B5 C1 C2 B11 1.52(16) . . . . ?
Pd1 C1 C2 B11 122.15(11) . . . . ?
B4 C1 C2 Pd1 -51.31(11) . . . . ?
B6 C1 C2 Pd1 -159.93(10) . . . . ?
B5 C1 C2 Pd1 -120.63(11) . . . . ?
C2 C1 B4 B9 -61.25(15) . . . . ?
B6 C1 B4 B9 6.85(17) . . . . ?
B5 C1 B4 B9 41.06(12) . . . . ?
Pd1 C1 B4 B9 -112.41(11) . . . . ?
C2 C1 B4 B5 -102.31(13) . . . . ?
B6 C1 B4 B5 -34.21(13) . . . . ?
Pd1 C1 B4 B5 -153.47(10) . . . . ?
C2 C1 B4 B8 -0.38(16) . . . . ?
B6 C1 B4 B8 67.73(15) . . . . ?
B5 C1 B4 B8 101.93(12) . . . . ?
Pd1 C1 B4 B8 -51.54(8) . . . . ?
C2 C1 B4 Pd1 51.16(10) . . . . ?
B6 C1 B4 Pd1 119.26(12) . . . . ?
B5 C1 B4 Pd1 153.47(10) . . . . ?
B4 C1 B5 B10 -104.09(13) . . . . ?
C2 C1 B5 B10 2.13(16) . . . . ?
B6 C1 B5 B10 41.13(12) . . . . ?
Pd1 C1 B5 B10 -73.79(14) . . . . ?
B4 C1 B5 B9 -40.23(12) . . . . ?
C2 C1 B5 B9 65.99(14) . . . . ?
B6 C1 B5 B9 104.98(13) . . . . ?
Pd1 C1 B5 B9 -9.94(16) . . . . ?
B4 C1 B5 B6 -145.22(13) . . . . ?
C2 C1 B5 B6 -38.99(12) . . . . ?
Pd1 C1 B5 B6 -114.92(13) . . . . ?
C2 C1 B5 B4 106.22(13) . . . . ?
B6 C1 B5 B4 145.22(13) . . . . ?
Pd1 C1 B5 B4 30.30(11) . . . . ?
B9 B4 B5 C1 -132.78(13) . . . . ?
B8 B4 B5 C1 -96.02(13) . . . . ?
Pd1 B4 B5 C1 -31.27(12) . . . . ?
C1 B4 B5 B10 95.11(14) . . . . ?
B9 B4 B5 B10 -37.67(12) . . . . ?
B8 B4 B5 B10 -0.91(16) . . . . ?
Pd1 B4 B5 B10 63.84(17) . . . . ?
C1 B4 B5 B9 132.78(13) . . . . ?
B8 B4 B5 B9 36.77(11) . . . . ?
Pd1 B4 B5 B9 101.52(14) . . . . ?
C1 B4 B5 B6 30.51(12) . . . . ?
B9 B4 B5 B6 -102.28(14) . . . . ?
B8 B4 B5 B6 -65.51(15) . . . . ?
Pd1 B4 B5 B6 -0.76(18) . . . . ?
B4 C1 B6 C2 -102.84(14) . . . . ?
B5 C1 B6 C2 -137.72(13) . . . . ?
Pd1 C1 B6 C2 -22.75(11) . . . . ?
B4 C1 B6 B5 34.88(13) . . . . ?
C2 C1 B6 B5 137.72(13) . . . . ?
Pd1 C1 B6 B5 114.96(13) . . . . ?
B4 C1 B6 B11 -66.65(16) . . . . ?
C2 C1 B6 B11 36.19(11) . . . . ?
B5 C1 B6 B11 -101.53(13) . . . . ?
Pd1 C1 B6 B11 13.44(17) . . . . ?
B4 C1 B6 B10 -5.06(17) . . . . ?
C2 C1 B6 B10 97.77(12) . . . . ?
B5 C1 B6 B10 -39.95(12) . . . . ?
Pd1 C1 B6 B10 75.02(14) . . . . ?
B7 C2 B6 C1 105.59(14) . . . . ?
B11 C2 B6 C1 139.16(12) . . . . ?
Pd1 C2 B6 C1 23.86(12) . . . . ?
B7 C2 B6 B5 68.52(16) . . . . ?
C1 C2 B6 B5 -37.08(12) . . . . ?
B11 C2 B6 B5 102.08(13) . . . . ?
Pd1 C2 B6 B5 -13.22(17) . . . . ?
B7 C2 B6 B11 -33.57(13) . . . . ?
C1 C2 B6 B11 -139.16(12) . . . . ?
Pd1 C2 B6 B11 -115.30(13) . . . . ?
B7 C2 B6 B10 7.14(17) . . . . ?
C1 C2 B6 B10 -98.45(13) . . . . ?
B11 C2 B6 B10 40.71(11) . . . . ?
Pd1 C2 B6 B10 -74.59(15) . . . . ?
B10 B5 B6 C1 -133.54(13) . . . . ?
B9 B5 B6 C1 -92.19(13) . . . . ?
B4 B5 B6 C1 -29.37(11) . . . . ?
C1 B5 B6 C2 36.65(11) . . . . ?
B10 B5 B6 C2 -96.88(13) . . . . ?
B9 B5 B6 C2 -55.54(16) . . . . ?
B4 B5 B6 C2 7.28(16) . . . . ?
C1 B5 B6 B11 99.40(13) . . . . ?
B10 B5 B6 B11 -34.14(12) . . . . ?
B9 B5 B6 B11 7.21(17) . . . . ?
B4 B5 B6 B11 70.02(15) . . . . ?
C1 B5 B6 B10 133.54(13) . . . . ?
B9 B5 B6 B10 41.35(12) . . . . ?
B4 B5 B6 B10 104.17(14) . . . . ?
C1 C2 B7 B12 58.44(15) . . . . ?
B6 C2 B7 B12 -8.99(16) . . . . ?
B11 C2 B7 B12 -42.17(11) . . . . ?
Pd1 C2 B7 B12 112.93(11) . . . . ?
C1 C2 B7 B11 100.61(13) . . . . ?
B6 C2 B7 B11 33.17(12) . . . . ?
Pd1 C2 B7 B11 155.10(10) . . . . ?
C1 C2 B7 B8 -2.96(16) . . . . ?
B6 C2 B7 B8 -70.39(14) . . . . ?
B11 C2 B7 B8 -103.57(12) . . . . ?
Pd1 C2 B7 B8 51.53(8) . . . . ?
C1 C2 B7 Pd1 -54.49(10) . . . . ?
B6 C2 B7 Pd1 -121.92(12) . . . . ?
B11 C2 B7 Pd1 -155.10(10) . . . . ?
C2 B7 B8 N1 -149.42(14) . . . . ?
B12 B7 B8 N1 109.91(16) . . . . ?
B11 B7 B8 N1 146.85(14) . . . . ?
Pd1 B7 B8 N1 -91.96(14) . . . . ?
C2 B7 B8 B9 62.03(14) . . . . ?
B12 B7 B8 B9 -38.64(12) . . . . ?
B11 B7 B8 B9 -1.71(15) . . . . ?
Pd1 B7 B8 B9 119.48(11) . . . . ?
C2 B7 B8 B12 100.67(13) . . . . ?
B11 B7 B8 B12 36.94(11) . . . . ?
Pd1 B7 B8 B12 158.13(11) . . . . ?
C2 B7 B8 B4 2.53(14) . . . . ?
B12 B7 B8 B4 -98.14(12) . . . . ?
B11 B7 B8 B4 -61.20(14) . . . . ?
Pd1 B7 B8 B4 59.99(9) . . . . ?
C2 B7 B8 Pd1 -57.46(9) . . . . ?
B12 B7 B8 Pd1 -158.13(11) . . . . ?
B11 B7 B8 Pd1 -121.19(11) . . . . ?
C1 B4 B8 N1 150.89(14) . . . . ?
B9 B4 B8 N1 -109.12(16) . . . . ?
B5 B4 B8 N1 -146.28(14) . . . . ?
Pd1 B4 B8 N1 92.02(14) . . . . ?
C1 B4 B8 B9 -99.99(13) . . . . ?
B5 B4 B8 B9 -37.15(12) . . . . ?
Pd1 B4 B8 B9 -158.86(11) . . . . ?
C1 B4 B8 B12 -60.97(14) . . . . ?
B9 B4 B8 B12 39.02(11) . . . . ?
B5 B4 B8 B12 1.87(15) . . . . ?
Pd1 B4 B8 B12 -119.84(11) . . . . ?
C1 B4 B8 B7 -1.35(15) . . . . ?
B9 B4 B8 B7 98.64(12) . . . . ?
B5 B4 B8 B7 61.49(14) . . . . ?
Pd1 B4 B8 B7 -60.22(9) . . . . ?
C1 B4 B8 Pd1 58.87(10) . . . . ?
B9 B4 B8 Pd1 158.86(11) . . . . ?
B5 B4 B8 Pd1 121.71(11) . . . . ?
C1 B4 B9 B5 -41.49(12) . . . . ?
B8 B4 B9 B5 -137.95(13) . . . . ?
Pd1 B4 B9 B5 -117.67(12) . . . . ?
C1 B4 B9 B8 96.46(13) . . . . ?
B5 B4 B9 B8 137.95(13) . . . . ?
Pd1 B4 B9 B8 20.28(10) . . . . ?
C1 B4 B9 B10 -5.65(16) . . . . ?
B5 B4 B9 B10 35.83(12) . . . . ?
B8 B4 B9 B10 -102.11(13) . . . . ?
Pd1 B4 B9 B10 -81.84(13) . . . . ?
C1 B4 B9 B12 57.21(15) . . . . ?
B5 B4 B9 B12 98.69(13) . . . . ?
B8 B4 B9 B12 -39.25(11) . . . . ?
Pd1 B4 B9 B12 -18.98(16) . . . . ?
C1 B5 B9 B4 38.12(11) . . . . ?
B10 B5 B9 B4 139.46(13) . . . . ?
B6 B5 B9 B4 98.56(14) . . . . ?
C1 B5 B9 B8 -2.37(16) . . . . ?
B10 B5 B9 B8 98.97(14) . . . . ?
B6 B5 B9 B8 58.07(16) . . . . ?
B4 B5 B9 B8 -40.49(12) . . . . ?
C1 B5 B9 B10 -101.34(13) . . . . ?
B6 B5 B9 B10 -40.89(12) . . . . ?
B4 B5 B9 B10 -139.46(13) . . . . ?
C1 B5 B9 B12 -65.49(14) . . . . ?
B10 B5 B9 B12 35.85(11) . . . . ?
B6 B5 B9 B12 -5.05(16) . . . . ?
B4 B5 B9 B12 -103.61(13) . . . . ?
N1 B8 B9 B4 111.18(16) . . . . ?
B12 B8 B9 B4 -136.22(12) . . . . ?
B7 B8 B9 B4 -99.49(12) . . . . ?
Pd1 B8 B9 B4 -23.63(12) . . . . ?
N1 B8 B9 B5 150.11(14) . . . . ?
B12 B8 B9 B5 -97.28(14) . . . . ?
B7 B8 B9 B5 -60.55(15) . . . . ?
B4 B8 B9 B5 38.94(12) . . . . ?
Pd1 B8 B9 B5 15.31(18) . . . . ?
N1 B8 B9 B10 -146.96(14) . . . . ?
B12 B8 B9 B10 -34.35(12) . . . . ?
B7 B8 B9 B10 2.38(16) . . . . ?
B4 B8 B9 B10 101.87(14) . . . . ?
Pd1 B8 B9 B10 78.23(15) . . . . ?
N1 B8 B9 B12 -112.60(16) . . . . ?
B7 B8 B9 B12 36.73(11) . . . . ?
B4 B8 B9 B12 136.22(12) . . . . ?
Pd1 B8 B9 B12 112.59(13) . . . . ?
C1 B5 B10 B11 -4.98(16) . . . . ?
B9 B5 B10 B11 -99.97(13) . . . . ?
B6 B5 B10 B11 34.90(12) . . . . ?
B4 B5 B10 B11 -63.32(16) . . . . ?
C1 B5 B10 B6 -39.88(11) . . . . ?
B9 B5 B10 B6 -134.87(13) . . . . ?
B4 B5 B10 B6 -98.22(14) . . . . ?
C1 B5 B10 B12 57.92(15) . . . . ?
B9 B5 B10 B12 -37.07(12) . . . . ?
B6 B5 B10 B12 97.80(13) . . . . ?
B4 B5 B10 B12 -0.42(17) . . . . ?
C1 B5 B10 B9 94.99(13) . . . . ?
B6 B5 B10 B9 134.87(13) . . . . ?
B4 B5 B10 B9 36.65(12) . . . . ?
C1 B6 B10 B5 40.11(11) . . . . ?
C2 B6 B10 B5 100.61(13) . . . . ?
B11 B6 B10 B5 141.61(13) . . . . ?
C1 B6 B10 B11 -101.50(13) . . . . ?
C2 B6 B10 B11 -41.00(11) . . . . ?
B5 B6 B10 B11 -141.61(13) . . . . ?
C1 B6 B10 B12 -62.59(14) . . . . ?
C2 B6 B10 B12 -2.09(15) . . . . ?
B5 B6 B10 B12 -102.70(13) . . . . ?
B11 B6 B10 B12 38.91(11) . . . . ?
C1 B6 B10 B9 0.98(15) . . . . ?
C2 B6 B10 B9 61.49(14) . . . . ?
B5 B6 B10 B9 -39.12(12) . . . . ?
B11 B6 B10 B9 102.49(13) . . . . ?
B4 B9 B10 B5 -36.62(12) . . . . ?
B8 B9 B10 B5 -104.74(14) . . . . ?
B12 B9 B10 B5 -139.22(13) . . . . ?
B4 B9 B10 B11 65.90(15) . . . . ?
B5 B9 B10 B11 102.52(14) . . . . ?
B8 B9 B10 B11 -2.22(17) . . . . ?
B12 B9 B10 B11 -36.69(12) . . . . ?
B4 B9 B10 B6 2.82(16) . . . . ?
B5 B9 B10 B6 39.45(12) . . . . ?
B8 B9 B10 B6 -65.30(15) . . . . ?
B12 B9 B10 B6 -99.77(13) . . . . ?
B4 B9 B10 B12 102.59(13) . . . . ?
B5 B9 B10 B12 139.22(13) . . . . ?
B8 B9 B10 B12 34.47(12) . . . . ?
B7 C2 B11 B12 41.17(11) . . . . ?
C1 C2 B11 B12 -67.55(14) . . . . ?
B6 C2 B11 B12 -104.71(13) . . . . ?
Pd1 C2 B11 B12 12.22(16) . . . . ?
B7 C2 B11 B10 104.26(13) . . . . ?
C1 C2 B11 B10 -4.46(15) . . . . ?
B6 C2 B11 B10 -41.63(11) . . . . ?
Pd1 C2 B11 B10 75.30(14) . . . . ?
C1 C2 B11 B7 -108.72(13) . . . . ?
B6 C2 B11 B7 -145.89(13) . . . . ?
Pd1 C2 B11 B7 -28.96(11) . . . . ?
B7 C2 B11 B6 145.89(13) . . . . ?
C1 C2 B11 B6 37.17(11) . . . . ?
Pd1 C2 B11 B6 116.93(13) . . . . ?
B5 B10 B11 C2 5.80(16) . . . . ?
B6 B10 B11 C2 40.56(11) . . . . ?
B12 B10 B11 C2 -94.63(12) . . . . ?
B9 B10 B11 C2 -57.09(15) . . . . ?
B5 B10 B11 B12 100.42(14) . . . . ?
B6 B10 B11 B12 135.19(13) . . . . ?
B9 B10 B11 B12 37.53(12) . . . . ?
B5 B10 B11 B7 64.01(16) . . . . ?
B6 B10 B11 B7 98.78(13) . . . . ?
B12 B10 B11 B7 -36.41(12) . . . . ?
B9 B10 B11 B7 1.12(17) . . . . ?
B5 B10 B11 B6 -34.76(12) . . . . ?
B12 B10 B11 B6 -135.19(13) . . . . ?
B9 B10 B11 B6 -97.65(13) . . . . ?
B12 B7 B11 C2 131.49(13) . . . . ?
B8 B7 B11 C2 94.68(12) . . . . ?
Pd1 B7 B11 C2 28.90(11) . . . . ?
C2 B7 B11 B12 -131.49(13) . . . . ?
B8 B7 B11 B12 -36.81(11) . . . . ?
Pd1 B7 B11 B12 -102.59(13) . . . . ?
C2 B7 B11 B10 -94.31(13) . . . . ?
B12 B7 B11 B10 37.18(12) . . . . ?
B8 B7 B11 B10 0.37(16) . . . . ?
Pd1 B7 B11 B10 -65.41(16) . . . . ?
C2 B7 B11 B6 -30.03(11) . . . . ?
B12 B7 B11 B6 101.46(13) . . . . ?
B8 B7 B11 B6 64.65(15) . . . . ?
Pd1 B7 B11 B6 -1.13(17) . . . . ?
C1 B6 B11 C2 -35.67(11) . . . . ?
B5 B6 B11 C2 -98.34(13) . . . . ?
B10 B6 B11 C2 -132.48(13) . . . . ?
C1 B6 B11 B12 56.15(15) . . . . ?
C2 B6 B11 B12 91.82(13) . . . . ?
B5 B6 B11 B12 -6.52(16) . . . . ?
B10 B6 B11 B12 -40.66(12) . . . . ?
C1 B6 B11 B10 96.81(13) . . . . ?
C2 B6 B11 B10 132.48(13) . . . . ?
B5 B6 B11 B10 34.14(12) . . . . ?
C1 B6 B11 B7 -6.73(16) . . . . ?
C2 B6 B11 B7 28.94(11) . . . . ?
B5 B6 B11 B7 -69.40(15) . . . . ?
B10 B6 B11 B7 -103.54(13) . . . . ?
C2 B7 B12 B11 43.06(11) . . . . ?
B8 B7 B12 B11 138.50(12) . . . . ?
Pd1 B7 B12 B11 117.31(12) . . . . ?
C2 B7 B12 B10 7.00(16) . . . . ?
B11 B7 B12 B10 -36.06(12) . . . . ?
B8 B7 B12 B10 102.44(13) . . . . ?
Pd1 B7 B12 B10 81.25(13) . . . . ?
C2 B7 B12 B8 -95.44(12) . . . . ?
B11 B7 B12 B8 -138.50(12) . . . . ?
Pd1 B7 B12 B8 -21.20(10) . . . . ?
C2 B7 B12 B9 -56.79(15) . . . . ?
B11 B7 B12 B9 -99.85(13) . . . . ?
B8 B7 B12 B9 38.66(11) . . . . ?
Pd1 B7 B12 B9 17.46(15) . . . . ?
C2 B11 B12 B7 -39.02(10) . . . . ?
B10 B11 B12 B7 -139.66(13) . . . . ?
B6 B11 B12 B7 -99.36(13) . . . . ?
C2 B11 B12 B10 100.63(12) . . . . ?
B7 B11 B12 B10 139.66(13) . . . . ?
B6 B11 B12 B10 40.30(12) . . . . ?
C2 B11 B12 B8 0.43(15) . . . . ?
B10 B11 B12 B8 -100.21(14) . . . . ?
B7 B11 B12 B8 39.45(12) . . . . ?
B6 B11 B12 B8 -59.90(16) . . . . ?
C2 B11 B12 B9 63.69(14) . . . . ?
B10 B11 B12 B9 -36.94(12) . . . . ?
B7 B11 B12 B9 102.72(13) . . . . ?
B6 B11 B12 B9 3.36(16) . . . . ?
B5 B10 B12 B7 -65.78(15) . . . . ?
B11 B10 B12 B7 36.51(12) . . . . ?
B6 B10 B12 B7 -2.93(16) . . . . ?
B9 B10 B12 B7 -102.06(13) . . . . ?
B5 B10 B12 B11 -102.29(14) . . . . ?
B6 B10 B12 B11 -39.44(12) . . . . ?
B9 B10 B12 B11 -138.57(13) . . . . ?
B5 B10 B12 B8 1.66(16) . . . . ?
B11 B10 B12 B8 103.95(13) . . . . ?
B6 B10 B12 B8 64.52(15) . . . . ?
B9 B10 B12 B8 -34.61(12) . . . . ?
B5 B10 B12 B9 36.28(12) . . . . ?
B11 B10 B12 B9 138.57(13) . . . . ?
B6 B10 B12 B9 99.13(13) . . . . ?
N1 B8 B12 B7 -111.92(16) . . . . ?
B9 B8 B12 B7 136.78(12) . . . . ?
B4 B8 B12 B7 99.80(12) . . . . ?
Pd1 B8 B12 B7 24.59(12) . . . . ?
N1 B8 B12 B11 -150.14(14) . . . . ?
B9 B8 B12 B11 98.56(13) . . . . ?
B7 B8 B12 B11 -38.22(12) . . . . ?
B4 B8 B12 B11 61.58(15) . . . . ?
Pd1 B8 B12 B11 -13.63(18) . . . . ?
N1 B8 B12 B10 146.14(14) . . . . ?
B9 B8 B12 B10 34.84(12) . . . . ?
B7 B8 B12 B10 -101.94(13) . . . . ?
B4 B8 B12 B10 -2.15(15) . . . . ?
Pd1 B8 B12 B10 -77.35(15) . . . . ?
N1 B8 B12 B9 111.30(16) . . . . ?
B7 B8 B12 B9 -136.78(12) . . . . ?
B4 B8 B12 B9 -36.99(11) . . . . ?
Pd1 B8 B12 B9 -112.19(13) . . . . ?
B4 B9 B12 B7 1.00(17) . . . . ?
B5 B9 B12 B7 65.20(15) . . . . ?
B8 B9 B12 B7 -40.47(12) . . . . ?
B10 B9 B12 B7 100.92(13) . . . . ?
B4 B9 B12 B11 -63.18(15) . . . . ?
B5 B9 B12 B11 1.02(16) . . . . ?
B8 B9 B12 B11 -104.65(13) . . . . ?
B10 B9 B12 B11 36.74(12) . . . . ?
B4 B9 B12 B10 -99.92(14) . . . . ?
B5 B9 B12 B10 -35.72(12) . . . . ?
B8 B9 B12 B10 -141.38(13) . . . . ?
B4 B9 B12 B8 41.47(12) . . . . ?
B5 B9 B12 B8 105.67(13) . . . . ?
B10 B9 B12 B8 141.38(13) . . . . ?
B9 B8 N1 C3 -139.70(15) . . . . ?
B12 B8 N1 C3 146.20(15) . . . . ?
B7 B8 N1 C3 76.5(2) . . . . ?
B4 B8 N1 C3 -71.0(2) . . . . ?
Pd1 B8 N1 C3 2.53(17) . . . . ?
C6 N2 C3 N1 178.33(14) . . . . ?
Pd1 N2 C3 N1 -1.54(19) . . . . ?
C6 N2 C3 C4 -3.5(2) . . . . ?
Pd1 N2 C3 C4 176.63(12) . . . . ?
B8 N1 C3 N2 -0.9(2) . . . . ?
B8 N1 C3 C4 -179.17(14) . . . . ?
N2 C3 C4 C5 -89.54(19) . . . . ?
N1 C3 C4 C5 88.59(18) . . . . ?
C3 N2 C6 C7 149.51(15) . . . . ?
Pd1 N2 C6 C7 -30.62(16) . . . . ?
C9 N3 C7 C6 -159.50(13) . . . . ?
C8 N3 C7 C6 80.28(16) . . . . ?
Pd1 N3 C7 C6 -39.19(14) . . . . ?
N2 C6 C7 N3 46.86(17) . . . . ?

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.059

_shelxl_version_number           2014/6



