#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:43:06 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179152 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/13/4311384.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_4311384
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_sum            'C45 H41 B N Ni O P3'
_chemical_formula_weight         774.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.668(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.359(4)
_cell_length_b                   12.9396(13)
_cell_length_c                   16.1218(16)
_cell_measurement_temperature    96(2)
_cell_volume                     7682.2(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0728
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23382
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trapezoidal
_exptl_crystal_F_000             3232
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_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          0.0717
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                5349
_reflns_number_total             8807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049936psi20040115_124736_13.cif
_cod_data_source_block           bp3nino
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4311384
loop_
_symmetry_equiv_pos_as_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'
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 0.096892(10) 0.27820(3) 0.31798(2) 0.01618(10) Uani 1 1 d . . .
P1 P 0.089032(19) 0.34118(5) 0.18354(5) 0.01531(17) Uani 1 1 d . . .
P2 P 0.129668(19) 0.14645(5) 0.30042(5) 0.01656(18) Uani 1 1 d . . .
P3 P 0.146706(19) 0.37053(5) 0.38843(5) 0.01571(18) Uani 1 1 d . . .
B B 0.16708(8) 0.3072(2) 0.2377(2) 0.0167(8) Uani 1 1 d . . .
N N 0.06442(6) 0.25818(18) 0.35624(16) 0.0258(6) Uani 1 1 d . . .
O O 0.04143(7) 0.2375(2) 0.38493(19) 0.0635(8) Uani 1 1 d . . .
C1 C 0.19900(7) 0.3240(2) 0.19680(17) 0.0163(6) Uani 1 1 d . . .
C2 C 0.21082(7) 0.2481(2) 0.15119(18) 0.0206(7) Uani 1 1 d . . .
H2 H 0.1998 0.1818 0.1441 0.025 Uiso 1 1 calc R . .
C3 C 0.23777(7) 0.2651(2) 0.11582(18) 0.0248(7) Uani 1 1 d . . .
H3 H 0.2448 0.2108 0.0856 0.030 Uiso 1 1 calc R . .
C4 C 0.25427(8) 0.3596(2) 0.12432(19) 0.0269(8) Uani 1 1 d . . .
H4 H 0.2731 0.3713 0.1013 0.032 Uiso 1 1 calc R . .
C5 C 0.24292(8) 0.4378(2) 0.1673(2) 0.0278(8) Uani 1 1 d . . .
H5 H 0.2538 0.5042 0.1729 0.033 Uiso 1 1 calc R . .
C6 C 0.21603(7) 0.4202(2) 0.20175(18) 0.0224(7) Uani 1 1 d . . .
H6 H 0.2087 0.4757 0.2302 0.027 Uiso 1 1 calc R . .
C7 C 0.13174(7) 0.38097(19) 0.17757(17) 0.0162(6) Uani 1 1 d . . .
H7A H 0.1300 0.3795 0.1148 0.019 Uiso 1 1 calc R . .
H7B H 0.1365 0.4533 0.1985 0.019 Uiso 1 1 calc R . .
C8 C 0.15591(7) 0.18244(19) 0.23312(17) 0.0163(6) Uani 1 1 d . . .
H8A H 0.1785 0.1409 0.2520 0.020 Uiso 1 1 calc R . .
H8B H 0.1419 0.1643 0.1707 0.020 Uiso 1 1 calc R . .
C9 C 0.18204(7) 0.3479(2) 0.34291(17) 0.0163(6) Uani 1 1 d . . .
H9A H 0.1958 0.4128 0.3467 0.020 Uiso 1 1 calc R . .
H9B H 0.1991 0.2957 0.3800 0.020 Uiso 1 1 calc R . .
C10 C 0.05623(7) 0.4469(2) 0.14494(18) 0.0162(6) Uani 1 1 d . . .
C11 C 0.02617(7) 0.4518(2) 0.17116(18) 0.0190(7) Uani 1 1 d . . .
H11 H 0.0229 0.4008 0.2101 0.023 Uiso 1 1 calc R . .
C12 C 0.00101(8) 0.5302(2) 0.14116(18) 0.0235(7) Uani 1 1 d . . .
H12 H -0.0196 0.5323 0.1588 0.028 Uiso 1 1 calc R . .
C13 C 0.00573(8) 0.6057(2) 0.08541(18) 0.0218(7) Uani 1 1 d . . .
H13 H -0.0114 0.6604 0.0656 0.026 Uiso 1 1 calc R . .
C14 C 0.03529(8) 0.6013(2) 0.05872(18) 0.0223(7) Uani 1 1 d . . .
H14 H 0.0385 0.6527 0.0200 0.027 Uiso 1 1 calc R . .
C15 C 0.06042(7) 0.5223(2) 0.08796(18) 0.0207(7) Uani 1 1 d . . .
H15 H 0.0807 0.5196 0.0689 0.025 Uiso 1 1 calc R . .
C16 C 0.06968(7) 0.24665(19) 0.09451(17) 0.0146(6) Uani 1 1 d . . .
C17 C 0.03802(7) 0.1967(2) 0.09069(18) 0.0189(7) Uani 1 1 d . . .
H17 H 0.0276 0.2110 0.1343 0.023 Uiso 1 1 calc R . .
C18 C 0.02140(8) 0.1262(2) 0.02397(19) 0.0234(7) Uani 1 1 d . . .
H18 H -0.0006 0.0935 0.0211 0.028 Uiso 1 1 calc R . .
C19 C 0.03701(8) 0.1038(2) -0.03818(19) 0.0247(7) Uani 1 1 d . . .
H19 H 0.0259 0.0546 -0.0834 0.030 Uiso 1 1 calc R . .
C20 C 0.06843(8) 0.1519(2) -0.03532(19) 0.0251(7) Uani 1 1 d . . .
H20 H 0.0791 0.1360 -0.0783 0.030 Uiso 1 1 calc R . .
C21 C 0.08476(7) 0.2243(2) 0.03084(17) 0.0199(7) Uani 1 1 d . . .
H21 H 0.1063 0.2584 0.0323 0.024 Uiso 1 1 calc R . .
C22 C 0.10288(8) 0.0316(2) 0.25115(18) 0.0184(7) Uani 1 1 d . . .
C23 C 0.07090(8) 0.0117(2) 0.26436(19) 0.0251(7) Uani 1 1 d . . .
H23 H 0.0630 0.0573 0.3000 0.030 Uiso 1 1 calc R . .
C24 C 0.05000(8) -0.0741(2) 0.2263(2) 0.0314(8) Uani 1 1 d . . .
H24 H 0.0281 -0.0873 0.2365 0.038 Uiso 1 1 calc R . .
C25 C 0.06103(9) -0.1395(2) 0.1742(2) 0.0306(8) Uani 1 1 d . . .
H25 H 0.0466 -0.1977 0.1475 0.037 Uiso 1 1 calc R . .
C26 C 0.09322(10) -0.1205(2) 0.1607(2) 0.0401(9) Uani 1 1 d . . .
H26 H 0.1010 -0.1656 0.1243 0.048 Uiso 1 1 calc R . .
C27 C 0.11416(9) -0.0360(2) 0.2001(2) 0.0346(8) Uani 1 1 d . . .
H27 H 0.1366 -0.0243 0.1919 0.041 Uiso 1 1 calc R . .
C28 C 0.16166(7) 0.0948(2) 0.40475(18) 0.0170(7) Uani 1 1 d . . .
C29 C 0.14842(8) 0.0616(2) 0.4688(2) 0.0314(8) Uani 1 1 d . . .
H29 H 0.1231 0.0655 0.4578 0.038 Uiso 1 1 calc R . .
C30 C 0.17127(9) 0.0230(3) 0.5483(2) 0.0413(9) Uani 1 1 d . . .
H30 H 0.1615 -0.0015 0.5907 0.050 Uiso 1 1 calc R . .
C31 C 0.20815(9) 0.0195(2) 0.5672(2) 0.0303(8) Uani 1 1 d . . .
H31 H 0.2239 -0.0058 0.6228 0.036 Uiso 1 1 calc R . .
C32 C 0.22192(8) 0.0527(2) 0.50483(19) 0.0245(7) Uani 1 1 d . . .
H32 H 0.2474 0.0503 0.5172 0.029 Uiso 1 1 calc R . .
C33 C 0.19878(8) 0.0902(2) 0.42323(18) 0.0222(7) Uani 1 1 d . . .
H33 H 0.2085 0.1126 0.3801 0.027 Uiso 1 1 calc R . .
C34 C 0.16412(7) 0.3434(2) 0.50741(18) 0.0172(7) Uani 1 1 d . . .
C35 C 0.19886(8) 0.3094(2) 0.55457(18) 0.0217(7) Uani 1 1 d . . .
H35 H 0.2158 0.3015 0.5252 0.026 Uiso 1 1 calc R . .
C36 C 0.20945(8) 0.2866(2) 0.64469(19) 0.0257(7) Uani 1 1 d . . .
H36 H 0.2333 0.2619 0.6762 0.031 Uiso 1 1 calc R . .
C37 C 0.18512(8) 0.2999(2) 0.68770(19) 0.0244(7) Uani 1 1 d . . .
H37 H 0.1923 0.2851 0.7492 0.029 Uiso 1 1 calc R . .
C38 C 0.15026(8) 0.3348(2) 0.64158(19) 0.0252(7) Uani 1 1 d . . .
H38 H 0.1336 0.3444 0.6715 0.030 Uiso 1 1 calc R . .
C39 C 0.13989(8) 0.3555(2) 0.55266(19) 0.0214(7) Uani 1 1 d . . .
H39 H 0.1158 0.3785 0.5212 0.026 Uiso 1 1 calc R . .
C40 C 0.14010(7) 0.5107(2) 0.38439(17) 0.0168(7) Uani 1 1 d . . .
C41 C 0.16943(8) 0.5785(2) 0.41944(19) 0.0243(7) Uani 1 1 d . . .
H41 H 0.1931 0.5517 0.4493 0.029 Uiso 1 1 calc R . .
C42 C 0.16424(8) 0.6842(2) 0.41098(19) 0.0250(7) Uani 1 1 d . . .
H42 H 0.1844 0.7296 0.4342 0.030 Uiso 1 1 calc R . .
C43 C 0.13010(8) 0.7238(2) 0.36919(18) 0.0252(7) Uani 1 1 d . . .
H43 H 0.1267 0.7964 0.3621 0.030 Uiso 1 1 calc R . .
C44 C 0.10083(8) 0.6582(2) 0.33749(18) 0.0243(7) Uani 1 1 d . . .
H44 H 0.0771 0.6856 0.3099 0.029 Uiso 1 1 calc R . .
C45 C 0.10602(8) 0.5520(2) 0.34581(17) 0.0200(7) Uani 1 1 d . . .
H45 H 0.0856 0.5072 0.3244 0.024 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N Ni P2 119.84(9) . . ?
N Ni P1 124.68(9) . . ?
P2 Ni P1 92.54(3) . . ?
N Ni P3 124.01(9) . . ?
P2 Ni P3 91.74(3) . . ?
P1 Ni P3 95.42(3) . . ?
C7 P1 C10 109.22(12) . . ?
C7 P1 C16 106.73(13) . . ?
C10 P1 C16 100.58(11) . . ?
C7 P1 Ni 110.22(9) . . ?
C10 P1 Ni 116.21(10) . . ?
C16 P1 Ni 113.15(9) . . ?
C8 P2 C28 106.99(13) . . ?
C8 P2 C22 108.22(13) . . ?
C28 P2 C22 101.86(12) . . ?
C8 P2 Ni 111.17(9) . . ?
C28 P2 Ni 113.91(9) . . ?
C22 P2 Ni 114.05(10) . . ?
C9 P3 C34 109.68(13) . . ?
C9 P3 C40 105.42(13) . . ?
C34 P3 C40 102.90(12) . . ?
C9 P3 Ni 111.66(9) . . ?
C34 P3 Ni 111.57(9) . . ?
C40 P3 Ni 115.08(9) . . ?
C1 B C8 109.9(2) . . ?
C1 B C9 108.8(2) . . ?
C8 B C9 110.0(2) . . ?
C1 B C7 106.9(2) . . ?
C8 B C7 111.9(2) . . ?
C9 B C7 109.2(2) . . ?
O N Ni 176.0(3) . . ?
C2 C1 C6 114.3(3) . . ?
C2 C1 B 124.5(2) . . ?
C6 C1 B 121.2(2) . . ?
C3 C2 C1 123.3(3) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 122.9(3) . . ?
C5 C6 H6 118.5 . . ?
C1 C6 H6 118.5 . . ?
B C7 P1 113.96(18) . . ?
B C7 H7A 108.8 . . ?
P1 C7 H7A 108.8 . . ?
B C7 H7B 108.8 . . ?
P1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
B C8 P2 114.92(19) . . ?
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 114.59(18) . . ?
B C9 H9A 108.6 . . ?
P3 C9 H9A 108.6 . . ?
B C9 H9B 108.6 . . ?
P3 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C15 C10 C11 118.7(3) . . ?
C15 C10 P1 121.0(2) . . ?
C11 C10 P1 120.3(2) . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C21 C16 C17 118.9(2) . . ?
C21 C16 P1 123.4(2) . . ?
C17 C16 P1 117.7(2) . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 120.3(3) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C27 118.7(3) . . ?
C23 C22 P2 120.2(2) . . ?
C27 C22 P2 121.1(2) . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.8(3) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C33 118.3(3) . . ?
C29 C28 P2 118.8(2) . . ?
C33 C28 P2 122.9(2) . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 119.2(3) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 120.4(3) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C39 118.2(3) . . ?
C35 C34 P3 124.8(2) . . ?
C39 C34 P3 117.0(2) . . ?
C34 C35 C36 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C34 121.1(3) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?
C45 C40 C41 118.3(2) . . ?
C45 C40 P3 120.4(2) . . ?
C41 C40 P3 121.3(2) . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 119.9(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 119.9(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C40 C45 C44 121.1(3) . . ?
C40 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
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 N 1.624(3) . ?
Ni P2 2.2154(8) . ?
Ni P1 2.2326(8) . ?
Ni P3 2.2337(8) . ?
P1 C7 1.793(3) . ?
P1 C10 1.832(3) . ?
P1 C16 1.834(3) . ?
P2 C8 1.803(3) . ?
P2 C28 1.835(3) . ?
P2 C22 1.833(3) . ?
P3 C9 1.811(3) . ?
P3 C34 1.829(3) . ?
P3 C40 1.830(3) . ?
B C1 1.626(4) . ?
B C8 1.667(4) . ?
B C9 1.672(4) . ?
B C7 1.684(4) . ?
N O 1.183(3) . ?
C1 C2 1.401(4) . ?
C1 C6 1.403(4) . ?
C2 C3 1.388(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(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 C15 1.389(4) . ?
C10 C11 1.391(4) . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.386(4) . ?
C16 C17 1.385(4) . ?
C17 C18 1.386(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.373(4) . ?
C22 C27 1.377(4) . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.379(4) . ?
C28 C33 1.386(4) . ?
C29 C30 1.373(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.381(3) . ?
C34 C39 1.399(4) . ?
C35 C36 1.394(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.377(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.371(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.372(3) . ?
C40 C41 1.400(4) . ?
C41 C42 1.383(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.372(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
