#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:43:06 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179152 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/13/4311375.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4311375
loop_
_publ_author_name
'Cora E. MacBeth'
'J. Christopher Thomas'
'Theodore A. Betley'
'Jonas C. Peters'
_publ_section_title
;
 The Coordination Chemistry of "[BP3]NiX" Platforms: Targeting Low-Valent
 Nickel Sources as Promising Candidates to L3NiE and L3Ni\\tbE Linkages
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4645
_journal_page_last               4662
_journal_paper_doi               10.1021/ic049936p
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C63 H56 B Ni O P3 Si, 1.5(C6 H6)'
_chemical_formula_sum            'C72 H65 B Ni O P3 Si'
_chemical_formula_weight         1136.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.988(2)
_cell_angle_beta                 112.185(2)
_cell_angle_gamma                90.580(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1627(14)
_cell_length_b                   14.3575(15)
_cell_length_c                   17.2349(18)
_cell_measurement_temperature    96(2)
_cell_volume                     2936.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      96(2)
_diffrn_measured_fraction_theta_full 0.860
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.1290
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18255
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1194
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         12668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                7347
_reflns_number_total             12668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049936psi20040115_124736_04.cif
_cod_data_source_block           bp3niosiph3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311375
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.87004(4) 0.71578(3) 0.73699(3) 0.01509(11) Uani 1 1 d . . .
P1 P 1.04198(7) 0.67250(6) 0.75558(6) 0.0147(2) Uani 1 1 d . . .
P2 P 0.92782(7) 0.86827(6) 0.74510(6) 0.0148(2) Uani 1 1 d . . .
P3 P 0.80791(7) 0.67990(6) 0.59046(6) 0.0155(2) Uani 1 1 d . . .
O O 0.80026(19) 0.69892(15) 0.80701(14) 0.0217(6) Uani 1 1 d . . .
Si Si 0.74091(8) 0.66090(7) 0.86220(6) 0.0174(2) Uani 1 1 d . . .
B B 1.0200(3) 0.7766(3) 0.6208(2) 0.0163(9) Uani 1 1 d . . .
C1 C 1.0853(3) 0.8105(2) 0.5653(2) 0.0149(7) Uani 1 1 d . . .
C2 C 1.0370(3) 0.8676(2) 0.5070(2) 0.0233(9) Uani 1 1 d . . .
H2 H 0.9635 0.8822 0.4969 0.028 Uiso 1 1 calc R . .
C3 C 1.0918(3) 0.9037(2) 0.4633(2) 0.0284(9) Uani 1 1 d . . .
H3 H 1.0566 0.9440 0.4257 0.034 Uiso 1 1 calc R . .
C4 C 1.1970(3) 0.8816(2) 0.4740(2) 0.0262(9) Uani 1 1 d . . .
H4 H 1.2350 0.9066 0.4445 0.031 Uiso 1 1 calc R . .
C5 C 1.2458(3) 0.8230(3) 0.5277(2) 0.0308(10) Uani 1 1 d . . .
H5 H 1.3177 0.8057 0.5347 0.037 Uiso 1 1 calc R . .
C6 C 1.1903(3) 0.7883(2) 0.5726(2) 0.0236(9) Uani 1 1 d . . .
H6 H 1.2261 0.7477 0.6096 0.028 Uiso 1 1 calc R . .
C7 C 1.1070(3) 0.7370(2) 0.7027(2) 0.0151(7) Uani 1 1 d . . .
H7A H 1.1557 0.7923 0.7460 0.018 Uiso 1 1 calc R . .
H7B H 1.1541 0.6942 0.6816 0.018 Uiso 1 1 calc R . .
C8 C 0.9663(3) 0.8737(2) 0.6561(2) 0.0149(7) Uani 1 1 d . . .
H8A H 0.9002 0.8839 0.6076 0.018 Uiso 1 1 calc R . .
H8B H 1.0207 0.9299 0.6736 0.018 Uiso 1 1 calc R . .
C9 C 0.9212(3) 0.6895(2) 0.5567(2) 0.0174(8) Uani 1 1 d . . .
H9A H 0.9541 0.6278 0.5543 0.021 Uiso 1 1 calc R . .
H9B H 0.8920 0.7007 0.4978 0.021 Uiso 1 1 calc R . .
C10 C 1.0522(3) 0.5455(2) 0.7179(2) 0.0189(8) Uani 1 1 d . . .
C11 C 0.9603(3) 0.4802(3) 0.6772(2) 0.0328(10) Uani 1 1 d . . .
H11 H 0.8893 0.5006 0.6689 0.039 Uiso 1 1 calc R . .
C12 C 0.9716(4) 0.3819(3) 0.6476(2) 0.0466(13) Uani 1 1 d . . .
H12 H 0.9082 0.3372 0.6174 0.056 Uiso 1 1 calc R . .
C13 C 1.0744(4) 0.3526(3) 0.6629(3) 0.0441(13) Uani 1 1 d . . .
H13 H 1.0822 0.2869 0.6443 0.053 Uiso 1 1 calc R . .
C14 C 1.1660(4) 0.4163(3) 0.7046(3) 0.0463(13) Uani 1 1 d . . .
H14 H 1.2369 0.3947 0.7152 0.056 Uiso 1 1 calc R . .
C15 C 1.1565(3) 0.5126(2) 0.7317(2) 0.0325(10) Uani 1 1 d . . .
H15 H 1.2208 0.5566 0.7598 0.039 Uiso 1 1 calc R . .
C16 C 1.1298(3) 0.6915(2) 0.8693(2) 0.0159(8) Uani 1 1 d . . .
C17 C 1.2374(3) 0.7315(2) 0.9055(2) 0.0225(8) Uani 1 1 d . . .
H17 H 1.2692 0.7525 0.8701 0.027 Uiso 1 1 calc R . .
C18 C 1.3005(3) 0.7418(2) 0.9923(2) 0.0273(9) Uani 1 1 d . . .
H18 H 1.3748 0.7690 1.0157 0.033 Uiso 1 1 calc R . .
C19 C 1.2551(3) 0.7123(2) 1.0454(2) 0.0262(9) Uani 1 1 d . . .
H19 H 1.2980 0.7197 1.1050 0.031 Uiso 1 1 calc R . .
C20 C 1.1469(3) 0.6722(2) 1.0103(2) 0.0229(9) Uani 1 1 d . . .
H20 H 1.1155 0.6511 1.0459 0.027 Uiso 1 1 calc R . .
C21 C 1.0838(3) 0.6627(2) 0.9232(2) 0.0186(8) Uani 1 1 d . . .
H21 H 1.0091 0.6364 0.8999 0.022 Uiso 1 1 calc R . .
C22 C 1.0471(3) 0.9178(2) 0.8437(2) 0.0140(7) Uani 1 1 d . . .
C23 C 1.1404(3) 0.9665(2) 0.8451(2) 0.0202(8) Uani 1 1 d . . .
H23 H 1.1432 0.9751 0.7927 0.024 Uiso 1 1 calc R . .
C24 C 1.2284(3) 1.0023(2) 0.9217(2) 0.0215(8) Uani 1 1 d . . .
H24 H 1.2911 1.0359 0.9219 0.026 Uiso 1 1 calc R . .
C25 C 1.2260(3) 0.9895(2) 0.9983(2) 0.0223(8) Uani 1 1 d . . .
H25 H 1.2874 1.0131 1.0509 0.027 Uiso 1 1 calc R . .
C26 C 1.1338(3) 0.9422(2) 0.9982(2) 0.0213(8) Uani 1 1 d . . .
H26 H 1.1312 0.9346 1.0510 0.026 Uiso 1 1 calc R . .
C27 C 1.0457(3) 0.9062(2) 0.9219(2) 0.0186(8) Uani 1 1 d . . .
H27 H 0.9832 0.8731 0.9224 0.022 Uiso 1 1 calc R . .
C28 C 0.8257(3) 0.9522(2) 0.7478(2) 0.0150(7) Uani 1 1 d . . .
C29 C 0.8233(3) 1.0367(2) 0.7181(2) 0.0202(8) Uani 1 1 d . . .
H29 H 0.8778 1.0519 0.6978 0.024 Uiso 1 1 calc R . .
C30 C 0.7434(3) 1.0973(2) 0.7180(2) 0.0239(9) Uani 1 1 d . . .
H30 H 0.7433 1.1543 0.6982 0.029 Uiso 1 1 calc R . .
C31 C 0.6631(3) 1.0756(2) 0.7468(2) 0.0225(8) Uani 1 1 d . . .
H31 H 0.6082 1.1181 0.7468 0.027 Uiso 1 1 calc R . .
C32 C 0.6619(3) 0.9928(2) 0.7754(2) 0.0195(8) Uani 1 1 d . . .
H32 H 0.6058 0.9776 0.7941 0.023 Uiso 1 1 calc R . .
C33 C 0.7437(3) 0.9318(2) 0.7766(2) 0.0170(8) Uani 1 1 d . . .
H33 H 0.7439 0.8754 0.7973 0.020 Uiso 1 1 calc R . .
C34 C 0.7080(3) 0.7596(2) 0.5412(2) 0.0164(8) Uani 1 1 d . . .
C35 C 0.6970(3) 0.7862(2) 0.4647(2) 0.0240(9) Uani 1 1 d . . .
H35 H 0.7445 0.7638 0.4364 0.029 Uiso 1 1 calc R . .
C36 C 0.6176(3) 0.8447(2) 0.4301(2) 0.0303(9) Uani 1 1 d . . .
H36 H 0.6111 0.8619 0.3782 0.036 Uiso 1 1 calc R . .
C37 C 0.5479(3) 0.8785(2) 0.4699(2) 0.0286(9) Uani 1 1 d . . .
H37 H 0.4938 0.9190 0.4458 0.034 Uiso 1 1 calc R . .
C38 C 0.5569(3) 0.8532(2) 0.5447(2) 0.0262(9) Uani 1 1 d . . .
H38 H 0.5091 0.8763 0.5726 0.031 Uiso 1 1 calc R . .
C39 C 0.6358(3) 0.7940(2) 0.5796(2) 0.0200(8) Uani 1 1 d . . .
H39 H 0.6406 0.7765 0.6310 0.024 Uiso 1 1 calc R . .
C40 C 0.7286(3) 0.5636(2) 0.5354(2) 0.0164(8) Uani 1 1 d . . .
C41 C 0.7224(3) 0.5173(2) 0.4546(2) 0.0224(8) Uani 1 1 d . . .
H41 H 0.7628 0.5449 0.4282 0.027 Uiso 1 1 calc R . .
C42 C 0.6580(3) 0.4312(2) 0.4118(2) 0.0268(9) Uani 1 1 d . . .
H42 H 0.6524 0.4008 0.3557 0.032 Uiso 1 1 calc R . .
C43 C 0.6017(3) 0.3896(2) 0.4518(2) 0.0266(9) Uani 1 1 d . . .
H43 H 0.5588 0.3298 0.4235 0.032 Uiso 1 1 calc R . .
C44 C 0.6079(3) 0.4349(3) 0.5325(2) 0.0278(9) Uani 1 1 d . . .
H44 H 0.5684 0.4066 0.5592 0.033 Uiso 1 1 calc R . .
C45 C 0.6713(3) 0.5210(2) 0.5745(2) 0.0196(8) Uani 1 1 d . . .
H45 H 0.6759 0.5514 0.6304 0.023 Uiso 1 1 calc R . .
C46 C 0.6892(3) 0.5319(2) 0.8114(2) 0.0186(8) Uani 1 1 d . . .
C47 C 0.5802(3) 0.4955(3) 0.7805(2) 0.0319(10) Uani 1 1 d . . .
H47 H 0.5281 0.5367 0.7902 0.038 Uiso 1 1 calc R . .
C48 C 0.5436(3) 0.4011(3) 0.7357(3) 0.0372(10) Uani 1 1 d . . .
H48 H 0.4676 0.3793 0.7142 0.045 Uiso 1 1 calc R . .
C49 C 0.6181(3) 0.3397(3) 0.7228(2) 0.0304(9) Uani 1 1 d . . .
H49 H 0.5941 0.2753 0.6917 0.037 Uiso 1 1 calc R . .
C50 C 0.7278(3) 0.3728(3) 0.7557(2) 0.0338(10) Uani 1 1 d . . .
H50 H 0.7802 0.3302 0.7489 0.041 Uiso 1 1 calc R . .
C51 C 0.7629(3) 0.4670(2) 0.7985(2) 0.0276(9) Uani 1 1 d . . .
H51 H 0.8391 0.4884 0.8198 0.033 Uiso 1 1 calc R . .
C52 C 0.6219(3) 0.7335(2) 0.8592(2) 0.0175(8) Uani 1 1 d . . .
C53 C 0.6047(3) 0.7830(2) 0.9318(2) 0.0191(8) Uani 1 1 d . . .
H53 H 0.6540 0.7780 0.9873 0.023 Uiso 1 1 calc R . .
C54 C 0.5175(3) 0.8393(2) 0.9249(2) 0.0221(9) Uani 1 1 d . . .
H54 H 0.5080 0.8718 0.9753 0.027 Uiso 1 1 calc R . .
C55 C 0.4447(3) 0.8481(2) 0.8449(2) 0.0238(9) Uani 1 1 d . . .
H55 H 0.3854 0.8868 0.8400 0.029 Uiso 1 1 calc R . .
C56 C 0.4589(3) 0.8000(2) 0.7722(2) 0.0262(9) Uani 1 1 d . . .
H56 H 0.4090 0.8054 0.7170 0.031 Uiso 1 1 calc R . .
C57 C 0.5457(3) 0.7441(2) 0.7793(2) 0.0229(8) Uani 1 1 d . . .
H57 H 0.5539 0.7117 0.7283 0.027 Uiso 1 1 calc R . .
C58 C 0.8370(3) 0.6767(2) 0.9774(2) 0.0171(8) Uani 1 1 d . . .
C59 C 0.8875(3) 0.7684(2) 1.0250(2) 0.0189(8) Uani 1 1 d . . .
H59 H 0.8737 0.8201 0.9970 0.023 Uiso 1 1 calc R . .
C60 C 0.9562(3) 0.7865(2) 1.1106(2) 0.0236(8) Uani 1 1 d . . .
H60 H 0.9897 0.8495 1.1403 0.028 Uiso 1 1 calc R . .
C61 C 0.9767(3) 0.7121(3) 1.1538(2) 0.0248(9) Uani 1 1 d . . .
H61 H 1.0227 0.7244 1.2132 0.030 Uiso 1 1 calc R . .
C62 C 0.9295(3) 0.6206(3) 1.1093(2) 0.0255(9) Uani 1 1 d . . .
H62 H 0.9440 0.5692 1.1377 0.031 Uiso 1 1 calc R . .
C63 C 0.8601(3) 0.6041(2) 1.0219(2) 0.0211(8) Uani 1 1 d . . .
H63 H 0.8278 0.5409 0.9921 0.025 Uiso 1 1 calc R . .
C64 C 0.4258(3) 0.1187(3) 0.8135(2) 0.0301(9) Uani 1 1 d . . .
H64 H 0.5016 0.1112 0.8424 0.036 Uiso 1 1 calc R . .
C65 C 0.2052(3) 0.1388(3) 0.7319(3) 0.0358(10) Uani 1 1 d . . .
H65 H 0.1290 0.1453 0.7041 0.043 Uiso 1 1 calc R . .
C66 C 0.2714(3) 0.2089(3) 0.8011(3) 0.0329(10) Uani 1 1 d . . .
H66 H 0.2404 0.2636 0.8212 0.039 Uiso 1 1 calc R . .
C67 C 0.3816(3) 0.2003(3) 0.8414(2) 0.0324(10) Uani 1 1 d . . .
H67 H 0.4274 0.2498 0.8880 0.039 Uiso 1 1 calc R . .
C68 C 0.3603(3) 0.0493(3) 0.7444(2) 0.0321(10) Uani 1 1 d . . .
H68 H 0.3910 -0.0059 0.7248 0.038 Uiso 1 1 calc R . .
C69 C 0.2498(3) 0.0589(3) 0.7029(2) 0.0326(10) Uani 1 1 d . . .
H69 H 0.2046 0.0108 0.6546 0.039 Uiso 1 1 calc R . .
C70 C 0.5800(4) 0.5594(3) 0.9963(3) 0.0482(12) Uani 1 1 d . . .
H70 H 0.6341 0.6003 0.9925 0.058 Uiso 1 1 calc R . .
C71 C 0.4688(4) 0.5677(3) 0.9528(3) 0.0467(12) Uani 1 1 d . . .
H71 H 0.4479 0.6157 0.9207 0.056 Uiso 1 1 calc R . .
C72 C 0.3883(4) 0.5075(3) 0.9555(3) 0.0450(12) Uani 1 1 d . . .
H72 H 0.3124 0.5125 0.9244 0.054 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
O Ni P2 117.04(7) . . yes
O Ni P1 123.59(8) . . yes
P2 Ni P1 89.77(3) . . yes
O Ni P3 130.20(8) . . yes
P2 Ni P3 91.65(3) . . yes
P1 Ni P3 94.06(3) . . yes
O Ni B 172.60(10) . . ?
P2 Ni B 56.18(6) . . ?
P1 Ni B 56.32(7) . . ?
P3 Ni B 55.68(7) . . ?
C16 P1 C10 100.92(15) . . ?
C16 P1 C7 109.64(15) . . ?
C10 P1 C7 106.20(14) . . ?
C16 P1 Ni 111.16(10) . . ?
C10 P1 Ni 116.37(12) . . ?
C7 P1 Ni 111.87(10) . . ?
C8 P2 C22 107.34(15) . . ?
C8 P2 C28 108.97(14) . . ?
C22 P2 C28 103.62(14) . . ?
C8 P2 Ni 110.57(10) . . ?
C22 P2 Ni 112.51(10) . . ?
C28 P2 Ni 113.45(11) . . ?
C9 P3 C40 109.03(14) . . ?
C9 P3 C34 107.13(14) . . ?
C40 P3 C34 100.66(15) . . ?
C9 P3 Ni 110.44(11) . . ?
C40 P3 Ni 115.98(11) . . ?
C34 P3 Ni 112.91(11) . . ?
Si O Ni 168.08(14) . . ?
O Si C58 111.39(14) . . ?
O Si C46 108.27(13) . . ?
C58 Si C46 111.11(15) . . ?
O Si C52 108.15(13) . . ?
C58 Si C52 107.95(14) . . ?
C46 Si C52 109.93(15) . . ?
C1 B C7 110.2(3) . . ?
C1 B C9 109.2(3) . . ?
C7 B C9 109.5(3) . . ?
C1 B C8 105.9(3) . . ?
C7 B C8 110.8(3) . . ?
C9 B C8 111.1(3) . . ?
C1 B Ni 176.4(2) . . ?
C7 B Ni 72.67(16) . . ?
C9 B Ni 71.18(16) . . ?
C8 B Ni 70.82(15) . . ?
C6 C1 C2 114.8(3) . . ?
C6 C1 B 124.5(3) . . ?
C2 C1 B 120.7(3) . . ?
C3 C2 C1 122.8(3) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 122.9(3) . . ?
C1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
B C7 P1 114.9(2) . . ?
B C7 H7A 108.5 . . ?
P1 C7 H7A 108.5 . . ?
B C7 H7B 108.5 . . ?
P1 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
B C8 P2 115.1(2) . . ?
B C8 H8A 108.5 . . ?
P2 C8 H8A 108.5 . . ?
B C8 H8B 108.5 . . ?
P2 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
B C9 P3 114.1(2) . . ?
B C9 H9A 108.7 . . ?
P3 C9 H9A 108.7 . . ?
B C9 H9B 108.7 . . ?
P3 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C15 118.7(3) . . ?
C11 C10 P1 121.8(3) . . ?
C15 C10 P1 119.5(3) . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C17 C16 C21 118.3(3) . . ?
C17 C16 P1 124.4(3) . . ?
C21 C16 P1 117.3(3) . . ?
C16 C17 C18 121.4(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C23 C22 C27 118.3(3) . . ?
C23 C22 P2 123.1(2) . . ?
C27 C22 P2 118.6(2) . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C22 120.9(3) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C33 C28 C29 118.0(3) . . ?
C33 C28 P2 120.1(2) . . ?
C29 C28 P2 121.9(2) . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.4(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C28 121.0(3) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C39 C34 C35 117.3(3) . . ?
C39 C34 P3 118.8(2) . . ?
C35 C34 P3 123.9(2) . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 119.6(3) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C34 121.7(3) . . ?
C38 C39 H39 119.2 . . ?
C34 C39 H39 119.2 . . ?
C41 C40 C45 119.0(3) . . ?
C41 C40 P3 121.4(2) . . ?
C45 C40 P3 119.6(2) . . ?
C40 C41 C42 120.9(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C43 119.3(3) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C40 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C40 C45 H45 119.8 . . ?
C47 C46 C51 116.1(3) . . ?
C47 C46 Si 124.6(3) . . ?
C51 C46 Si 119.2(3) . . ?
C46 C47 C48 122.8(3) . . ?
C46 C47 H47 118.6 . . ?
C48 C47 H47 118.6 . . ?
C49 C48 C47 119.6(4) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 119.0(4) . . ?
C48 C49 H49 120.5 . . ?
C50 C49 H49 120.5 . . ?
C49 C50 C51 120.9(3) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C46 121.6(3) . . ?
C50 C51 H51 119.2 . . ?
C46 C51 H51 119.2 . . ?
C53 C52 C57 115.9(3) . . ?
C53 C52 Si 125.1(3) . . ?
C57 C52 Si 119.0(3) . . ?
C54 C53 C52 122.0(3) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C55 C54 C53 120.2(3) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C56 C55 C54 119.3(3) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C57 120.3(3) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C56 C57 C52 122.3(3) . . ?
C56 C57 H57 118.9 . . ?
C52 C57 H57 118.9 . . ?
C63 C58 C59 116.0(3) . . ?
C63 C58 Si 124.8(3) . . ?
C59 C58 Si 119.2(2) . . ?
C60 C59 C58 122.7(3) . . ?
C60 C59 H59 118.6 . . ?
C58 C59 H59 118.6 . . ?
C59 C60 C61 119.8(3) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C62 C61 C60 119.5(3) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C61 C62 C63 119.5(3) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.3 . . ?
C58 C63 C62 122.4(3) . . ?
C58 C63 H63 118.8 . . ?
C62 C63 H63 118.8 . . ?
C68 C64 C67 120.0(4) . . ?
C68 C64 H64 120.0 . . ?
C67 C64 H64 120.0 . . ?
C66 C65 C69 119.9(4) . . ?
C66 C65 H65 120.0 . . ?
C69 C65 H65 120.0 . . ?
C67 C66 C65 120.5(4) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C66 C67 C64 119.6(4) . . ?
C66 C67 H67 120.2 . . ?
C64 C67 H67 120.2 . . ?
C64 C68 C69 120.4(4) . . ?
C64 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C65 C69 C68 119.7(4) . . ?
C65 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C72 C70 C71 120.3(4) 2_667 . ?
C72 C70 H70 119.8 2_667 . ?
C71 C70 H70 119.8 . . ?
C72 C71 C70 121.1(4) . . ?
C72 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
C70 C72 C71 118.6(4) 2_667 . ?
C70 C72 H72 120.7 2_667 . ?
C71 C72 H72 120.7 . . ?
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
Ni O 1.820(2) . yes
Ni P2 2.2695(10) . yes
Ni P1 2.2748(10) . yes
Ni P3 2.2811(10) . yes
Ni B 3.513(4) . yes
P1 C16 1.820(3) . ?
P1 C10 1.829(3) . ?
P1 C7 1.829(3) . ?
P2 C8 1.804(3) . ?
P2 C22 1.822(3) . ?
P2 C28 1.822(3) . ?
P3 C9 1.806(3) . ?
P3 C40 1.827(3) . ?
P3 C34 1.830(3) . ?
O Si 1.607(2) . ?
Si C58 1.872(4) . ?
Si C46 1.874(3) . ?
Si C52 1.881(3) . ?
B C1 1.643(5) . ?
B C7 1.659(5) . ?
B C9 1.669(5) . ?
B C8 1.674(4) . ?
C1 C6 1.386(4) . ?
C1 C2 1.398(4) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.377(5) . ?
C10 C15 1.406(5) . ?
C11 C12 1.428(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.366(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.376(4) . ?
C16 C21 1.407(4) . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.398(4) . ?
C22 C27 1.398(4) . ?
C23 C24 1.379(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.398(4) . ?
C28 C29 1.407(4) . ?
C29 C30 1.372(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.391(4) . ?
C34 C35 1.404(4) . ?
C35 C36 1.381(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.376(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.383(4) . ?
C40 C45 1.394(4) . ?
C41 C42 1.385(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.380(5) . ?
C46 C51 1.398(4) . ?
C47 C48 1.392(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.374(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(5) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.404(4) . ?
C52 C57 1.405(5) . ?
C53 C54 1.393(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.379(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.385(4) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C63 1.390(4) . ?
C58 C59 1.403(4) . ?
C59 C60 1.374(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.397(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.380(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.402(5) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C68 1.368(5) . ?
C64 C67 1.391(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.376(5) . ?
C65 C69 1.381(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.371(5) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.381(5) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C72 1.365(5) 2_667 ?
C70 C71 1.389(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.381(5) . ?
C71 H71 0.9500 . ?
C72 C70 1.365(5) 2_667 ?
C72 H72 0.9500 . ?
