#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:43:06 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179152 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/13/4311380.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_4311380
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 P4, C9.95'
_chemical_formula_sum            'C72.95 H56 B Ni P4'
_chemical_formula_weight         1125.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.9842(13)
_cell_length_b                   17.8132(11)
_cell_length_c                   33.699(2)
_cell_measurement_temperature    98(2)
_cell_volume                     11996.3(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      98(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0873
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            126093
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rough plate'
_exptl_crystal_F_000             4693
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.427
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.299
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         14493
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      59.888
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.268
_refine_ls_shift/su_mean         0.001
_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          0.0951
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                9687
_reflns_number_total             14493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049936psi20040115_124736_09.cif
_cod_data_source_block           bp3nipph3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_original_cell_volume        11996.4(13)
_cod_database_code               4311380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 0.9999(5) 0.5974(5) 0.6535(3) 0.016(2) Uani 1 1 d . . .
P1 P 0.9242(10) 0.6820(11) 0.6772(6) 0.018(5) Uani 1 1 d . . .
P2 P 0.9774(9) 0.5071(11) 0.6996(6) 0.016(4) Uani 1 1 d . . .
P3 P 1.0853(9) 0.6529(11) 0.6869(6) 0.018(5) Uani 1 1 d . . .
P4 P 1.0041(10) 0.5719(10) 0.5882(6) 0.021(5) Uani 1 1 d . . .
B B 0.987(4) 0.640(4) 0.753(3) 0.02(2) Uani 1 1 d . . .
C1 C 0.985(3) 0.656(4) 0.801(2) 0.017(17) Uani 1 1 d . . .
C2 C 0.952(3) 0.715(4) 0.819(2) 0.020(18) Uani 1 1 d . . .
H2 H 0.9282 0.7498 0.8031 0.024 Uiso 1 1 calc R . .
C3 C 0.953(4) 0.726(4) 0.860(2) 0.025(19) Uani 1 1 d . . .
H3 H 0.9303 0.7680 0.8710 0.030 Uiso 1 1 calc R . .
C4 C 0.987(4) 0.677(5) 0.884(2) 0.03(2) Uani 1 1 d . . .
H4 H 0.9868 0.6843 0.9123 0.041 Uiso 1 1 calc R . .
C5 C 1.020(4) 0.617(5) 0.867(2) 0.03(2) Uani 1 1 d . . .
H5 H 1.0436 0.5829 0.8839 0.041 Uiso 1 1 calc R . .
C6 C 1.020(4) 0.607(4) 0.827(2) 0.025(19) Uani 1 1 d . . .
H6 H 1.0434 0.5657 0.8159 0.029 Uiso 1 1 calc R . .
C7 C 0.944(4) 0.705(4) 0.729(2) 0.018(17) Uani 1 1 d . . .
H7A H 0.9688 0.7524 0.7291 0.022 Uiso 1 1 calc R . .
H7B H 0.9009 0.7131 0.7429 0.022 Uiso 1 1 calc R . .
C8 C 0.955(3) 0.555(4) 0.746(2) 0.017(17) Uani 1 1 d . . .
H8A H 0.9057 0.5592 0.7466 0.020 Uiso 1 1 calc R . .
H8B H 0.9689 0.5227 0.7680 0.020 Uiso 1 1 calc R . .
C9 C 1.068(3) 0.644(4) 0.739(2) 0.018(17) Uani 1 1 d . . .
H9A H 1.0902 0.5985 0.7493 0.021 Uiso 1 1 calc R . .
H9B H 1.0884 0.6877 0.7532 0.021 Uiso 1 1 calc R . .
C10 C 0.842(3) 0.637(4) 0.677(2) 0.020(18) Uani 1 1 d . . .
C11 C 0.826(4) 0.592(4) 0.644(2) 0.025(19) Uani 1 1 d . . .
H11 H 0.8584 0.5834 0.6246 0.031 Uiso 1 1 calc R . .
C12 C 0.763(4) 0.560(5) 0.640(3) 0.03(2) Uani 1 1 d . . .
H12 H 0.7529 0.5299 0.6181 0.039 Uiso 1 1 calc R . .
C13 C 0.715(4) 0.573(5) 0.669(3) 0.03(2) Uani 1 1 d . . .
H13 H 0.6714 0.5515 0.6661 0.038 Uiso 1 1 calc R . .
C14 C 0.730(4) 0.617(4) 0.701(3) 0.03(2) Uani 1 1 d . . .
H14 H 0.6965 0.6262 0.7208 0.034 Uiso 1 1 calc R . .
C15 C 0.793(4) 0.649(4) 0.705(2) 0.022(18) Uani 1 1 d . . .
H15 H 0.8025 0.6794 0.7278 0.026 Uiso 1 1 calc R . .
C16 C 0.901(4) 0.772(4) 0.653(2) 0.020(17) Uani 1 1 d . . .
C17 C 0.846(4) 0.779(5) 0.629(2) 0.03(2) Uani 1 1 d . . .
H17 H 0.8177 0.7367 0.6246 0.036 Uiso 1 1 calc R . .
C18 C 0.831(4) 0.846(5) 0.610(3) 0.04(2) Uani 1 1 d . . .
H18 H 0.7927 0.8493 0.5933 0.048 Uiso 1 1 calc R . .
C19 C 0.871(4) 0.908(5) 0.615(2) 0.04(2) Uani 1 1 d . . .
H19 H 0.8612 0.9535 0.6016 0.044 Uiso 1 1 calc R . .
C20 C 0.927(4) 0.902(5) 0.639(2) 0.03(2) Uani 1 1 d . . .
H20 H 0.9557 0.9443 0.6421 0.038 Uiso 1 1 calc R . .
C21 C 0.942(4) 0.835(4) 0.658(2) 0.03(2) Uani 1 1 d . . .
H21 H 0.9795 0.8328 0.6752 0.032 Uiso 1 1 calc R . .
C22 C 1.053(3) 0.452(4) 0.710(2) 0.016(17) Uani 1 1 d . . .
C23 C 1.093(3) 0.430(4) 0.677(2) 0.020(17) Uani 1 1 d . . .
H23 H 1.0805 0.4449 0.6514 0.024 Uiso 1 1 calc R . .
C24 C 1.150(4) 0.387(4) 0.683(2) 0.024(19) Uani 1 1 d . . .
H24 H 1.1759 0.3717 0.6607 0.029 Uiso 1 1 calc R . .
C25 C 1.170(4) 0.367(4) 0.721(2) 0.024(19) Uani 1 1 d . . .
H25 H 1.2096 0.3390 0.7246 0.029 Uiso 1 1 calc R . .
C26 C 1.131(4) 0.388(4) 0.753(2) 0.022(19) Uani 1 1 d . . .
H26 H 1.1444 0.3736 0.7787 0.027 Uiso 1 1 calc R . .
C27 C 1.073(4) 0.430(4) 0.747(2) 0.019(17) Uani 1 1 d . . .
H27 H 1.0469 0.4429 0.7697 0.023 Uiso 1 1 calc R . .
C28 C 0.916(3) 0.431(4) 0.695(2) 0.017(16) Uani 1 1 d . . .
C29 C 0.934(4) 0.358(4) 0.682(2) 0.021(18) Uani 1 1 d . . .
H29 H 0.9798 0.3474 0.6780 0.025 Uiso 1 1 calc R . .
C30 C 0.886(4) 0.303(4) 0.677(2) 0.025(19) Uani 1 1 d . . .
H30 H 0.8999 0.2541 0.6683 0.030 Uiso 1 1 calc R . .
C31 C 0.820(4) 0.318(4) 0.683(2) 0.03(2) Uani 1 1 d . . .
H31 H 0.7870 0.2802 0.6783 0.033 Uiso 1 1 calc R . .
C32 C 0.800(4) 0.389(4) 0.695(2) 0.03(2) Uani 1 1 d . . .
H32 H 0.7541 0.3993 0.6994 0.036 Uiso 1 1 calc R . .
C33 C 0.848(3) 0.445(4) 0.701(2) 0.021(18) Uani 1 1 d . . .
H33 H 0.8339 0.4932 0.7101 0.026 Uiso 1 1 calc R . .
C34 C 1.093(3) 0.753(4) 0.675(2) 0.019(17) Uani 1 1 d . . .
C35 C 1.090(4) 0.773(4) 0.635(2) 0.025(19) Uani 1 1 d . . .
H35 H 1.0806 0.7362 0.6161 0.030 Uiso 1 1 calc R . .
C36 C 1.101(4) 0.847(5) 0.623(3) 0.03(2) Uani 1 1 d . . .
H36 H 1.1000 0.8591 0.5959 0.042 Uiso 1 1 calc R . .
C37 C 1.113(4) 0.901(5) 0.651(3) 0.04(2) Uani 1 1 d . . .
H37 H 1.1194 0.9518 0.6435 0.043 Uiso 1 1 calc R . .
C38 C 1.114(4) 0.883(4) 0.691(3) 0.03(2) Uani 1 1 d . . .
H38 H 1.1217 0.9205 0.7106 0.039 Uiso 1 1 calc R . .
C39 C 1.105(4) 0.809(4) 0.703(2) 0.026(19) Uani 1 1 d . . .
H39 H 1.1075 0.7963 0.7305 0.031 Uiso 1 1 calc R . .
C40 C 1.175(4) 0.627(4) 0.682(2) 0.021(18) Uani 1 1 d . . .
C41 C 1.220(4) 0.670(5) 0.660(3) 0.03(2) Uani 1 1 d . . .
H41 H 1.2045 0.7127 0.6462 0.040 Uiso 1 1 calc R . .
C42 C 1.287(4) 0.651(5) 0.658(3) 0.04(2) Uani 1 1 d . . .
H42 H 1.3168 0.6814 0.6434 0.047 Uiso 1 1 calc R . .
C43 C 1.311(4) 0.589(5) 0.678(3) 0.03(2) Uani 1 1 d . . .
H43 H 1.3570 0.5756 0.6764 0.038 Uiso 1 1 calc R . .
C44 C 1.267(4) 0.545(5) 0.699(2) 0.03(2) Uani 1 1 d . . .
H44 H 1.2826 0.5020 0.7126 0.034 Uiso 1 1 calc R . .
C45 C 1.200(4) 0.564(4) 0.701(2) 0.022(18) Uani 1 1 d . . .
H45 H 1.1699 0.5330 0.7159 0.027 Uiso 1 1 calc R . .
C46 C 0.933(4) 0.518(4) 0.569(2) 0.022(18) Uani 1 1 d . . .
C47 C 0.894(4) 0.541(5) 0.537(2) 0.03(2) Uani 1 1 d . . .
H47 H 0.9063 0.5847 0.5229 0.032 Uiso 1 1 calc R . .
C48 C 0.838(4) 0.501(5) 0.526(2) 0.03(2) Uani 1 1 d . . .
H48 H 0.8110 0.5178 0.5048 0.040 Uiso 1 1 calc R . .
C49 C 0.820(4) 0.437(5) 0.547(3) 0.04(2) Uani 1 1 d . . .
H49 H 0.7808 0.4095 0.5395 0.045 Uiso 1 1 calc R . .
C50 C 0.858(4) 0.413(5) 0.579(2) 0.03(2) Uani 1 1 d . . .
H50 H 0.8454 0.3690 0.5930 0.042 Uiso 1 1 calc R . .
C51 C 0.914(4) 0.453(4) 0.590(2) 0.027(19) Uani 1 1 d . . .
H51 H 0.9403 0.4362 0.6114 0.033 Uiso 1 1 calc R . .
C52 C 1.078(4) 0.514(4) 0.578(2) 0.023(18) Uani 1 1 d . . .
C53 C 1.140(4) 0.544(5) 0.589(2) 0.03(2) Uani 1 1 d . . .
H53 H 1.1428 0.5952 0.5971 0.036 Uiso 1 1 calc R . .
C54 C 1.197(4) 0.500(5) 0.589(2) 0.04(2) Uani 1 1 d . . .
H54 H 1.2389 0.5214 0.5966 0.045 Uiso 1 1 calc R . .
C55 C 1.194(4) 0.426(5) 0.577(3) 0.04(2) Uani 1 1 d . . .
H55 H 1.2331 0.3963 0.5768 0.048 Uiso 1 1 calc R . .
C56 C 1.133(5) 0.396(5) 0.566(2) 0.04(2) Uani 1 1 d . . .
H56 H 1.1311 0.3451 0.5573 0.045 Uiso 1 1 calc R . .
C57 C 1.075(4) 0.439(4) 0.566(2) 0.026(19) Uani 1 1 d . . .
H57 H 1.0337 0.4179 0.5584 0.031 Uiso 1 1 calc R . .
C58 C 1.010(4) 0.649(4) 0.552(2) 0.023(18) Uani 1 1 d . . .
C59 C 0.978(4) 0.715(5) 0.562(2) 0.03(2) Uani 1 1 d . . .
H59 H 0.9555 0.7201 0.5866 0.038 Uiso 1 1 calc R . .
C60 C 0.978(4) 0.775(5) 0.536(3) 0.04(2) Uani 1 1 d . . .
H60 H 0.9557 0.8204 0.5422 0.046 Uiso 1 1 calc R . .
C61 C 1.011(5) 0.769(5) 0.500(3) 0.04(2) Uani 1 1 d . . .
H61 H 1.0116 0.8106 0.4820 0.050 Uiso 1 1 calc R . .
C62 C 1.043(4) 0.703(5) 0.490(3) 0.04(2) Uani 1 1 d . . .
H62 H 1.0660 0.6992 0.4652 0.046 Uiso 1 1 calc R . .
C63 C 1.043(4) 0.643(5) 0.516(2) 0.03(2) Uani 1 1 d . . .
H63 H 1.0648 0.5975 0.5093 0.037 Uiso 1 1 calc R . .
C78 C 0.280(11) 0.320(12) 0.451(7) 0.16(14) Uiso 1.0(6) 1 d D . .
C75 C 0.245(15) 0.214(16) 0.544(8) 0.2(2) Uiso 1.0(7) 1 d D . .
C77 C 0.280(15) 0.286(15) 0.495(8) 0.2(2) Uiso 1.0(7) 1 d D . .
C76 C 0.214(14) 0.236(15) 0.501(8) 0.17(18) Uiso 0.8(6) 1 d PD . .
C80 C 0.333(13) 0.383(15) 0.452(9) 0.17(19) Uiso 0.8(6) 1 d PD . .
C71 C 0.095(18) 0.010(19) 0.547(16) 0.3(3) Uiso 1.0(10) 1 d D . .
C72 C 0.11(3) 0.03(2) 0.505(17) 0.4(5) Uiso 1.0(15) 1 d D . .
C81 C 0.36(2) 0.43(3) 0.491(12) 0.3(4) Uiso 0.7(7) 1 d PD . .
C79 C 0.335(17) 0.32(2) 0.423(10) 0.2(2) Uiso 0.6(5) 1 d PD . .
C74 C 0.182(18) 0.17(2) 0.540(11) 0.3(3) Uiso 0.9(7) 1 d PD . .
C73 C 0.16(2) 0.09(2) 0.527(15) 0.2(3) Uiso 0.4(5) 1 d PD . .
C70 C 0.04(3) 0.00(3) 0.50(2) 0.4(5) Uiso 0.9(9) 1 d PD . .
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'
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
P4 Ni P3 123.0(8) . . yes
P4 Ni P1 120.1(8) . . yes
P3 Ni P1 92.2(8) . . yes
P4 Ni P2 122.1(8) . . yes
P3 Ni P2 96.8(8) . . yes
P1 Ni P2 95.6(8) . . yes
P4 Ni B 177.6(15) . . ?
P3 Ni B 58.5(14) . . ?
P1 Ni B 57.6(14) . . ?
P2 Ni B 58.7(14) . . ?
C7 P1 C10 107(3) . . ?
C7 P1 C16 106(3) . . ?
C10 P1 C16 99(3) . . ?
C7 P1 Ni 110(2) . . ?
C10 P1 Ni 108(2) . . ?
C16 P1 Ni 126(2) . . ?
C8 P2 C22 107(3) . . ?
C8 P2 C28 105(3) . . ?
C22 P2 C28 100(3) . . ?
C8 P2 Ni 107(2) . . ?
C22 P2 Ni 110(2) . . ?
C28 P2 Ni 126(2) . . ?
C9 P3 C34 108(3) . . ?
C9 P3 C40 104(3) . . ?
C34 P3 C40 98(3) . . ?
C9 P3 Ni 108(2) . . ?
C34 P3 Ni 112(2) . . ?
C40 P3 Ni 125(2) . . ?
C58 P4 C52 104(3) . . ?
C58 P4 C46 102(4) . . ?
C52 P4 C46 105(3) . . ?
C58 P4 Ni 120(3) . . ?
C52 P4 Ni 109(2) . . ?
C46 P4 Ni 115(2) . . ?
C1 B C7 111(6) . . ?
C1 B C8 107(6) . . ?
C7 B C8 111(6) . . ?
C1 B C9 106(6) . . ?
C7 B C9 110(6) . . ?
C8 B C9 112(6) . . ?
C1 B Ni 176(5) . . ?
C7 B Ni 73(4) . . ?
C8 B Ni 72(4) . . ?
C9 B Ni 71(4) . . ?
C2 C1 C6 115(7) . . ?
C2 C1 B 125(6) . . ?
C6 C1 B 120(6) . . ?
C3 C2 C1 123(7) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C4 C3 C2 121(8) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119(8) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 120(8) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 123(7) . . ?
C5 C6 H6 118.7 . . ?
C1 C6 H6 118.7 . . ?
B C7 P1 115(5) . . ?
B C7 H7A 108.4 . . ?
P1 C7 H7A 108.4 . . ?
B C7 H7B 108.4 . . ?
P1 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
B C8 P2 117(5) . . ?
B C8 H8A 108.0 . . ?
P2 C8 H8A 108.0 . . ?
B C8 H8B 108.0 . . ?
P2 C8 H8B 108.0 . . ?
H8A C8 H8B 107.2 . . ?
B C9 P3 117(5) . . ?
B C9 H9A 108.1 . . ?
P3 C9 H9A 108.1 . . ?
B C9 H9B 108.1 . . ?
P3 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C11 C10 C15 118(7) . . ?
C11 C10 P1 118(6) . . ?
C15 C10 P1 124(6) . . ?
C12 C11 C10 122(7) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C13 C12 C11 120(8) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119(8) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 121(7) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 120(7) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C21 117(7) . . ?
C17 C16 P1 122(6) . . ?
C21 C16 P1 120(6) . . ?
C18 C17 C16 121(8) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C17 121(8) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119(8) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C19 C20 C21 120(8) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 121(8) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
C27 C22 C23 118(7) . . ?
C27 C22 P2 124(6) . . ?
C23 C22 P2 118(6) . . ?
C24 C23 C22 121(7) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 120(7) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120(7) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121(7) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 121(7) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C33 C28 C29 118(6) . . ?
C33 C28 P2 120(5) . . ?
C29 C28 P2 122(5) . . ?
C30 C29 C28 121(7) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 120(7) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120(7) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 120(7) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 121(7) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C35 C34 C39 118(7) . . ?
C35 C34 P3 117(6) . . ?
C39 C34 P3 124(6) . . ?
C36 C35 C34 122(8) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C37 C36 C35 119(8) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 120(8) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 120(8) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 120(8) . . ?
C38 C39 H39 119.9 . . ?
C34 C39 H39 119.9 . . ?
C45 C40 C41 117(7) . . ?
C45 C40 P3 120(6) . . ?
C41 C40 P3 123(6) . . ?
C42 C41 C40 121(8) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C43 C42 C41 121(8) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 118(8) . . ?
C44 C43 H43 120.8 . . ?
C42 C43 H43 120.8 . . ?
C43 C44 C45 121(8) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C40 121(7) . . ?
C44 C45 H45 119.5 . . ?
C40 C45 H45 119.5 . . ?
C47 C46 C51 118(7) . . ?
C47 C46 P4 123(6) . . ?
C51 C46 P4 118(6) . . ?
C46 C47 C48 121(8) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C49 120(8) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 120(8) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120(8) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C50 C51 C46 121(8) . . ?
C50 C51 H51 119.5 . . ?
C46 C51 H51 119.5 . . ?
C57 C52 C53 119(7) . . ?
C57 C52 P4 124(6) . . ?
C53 C52 P4 117(6) . . ?
C54 C53 C52 121(8) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C55 C54 C53 120(8) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120(8) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C55 C56 C57 121(9) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C56 C57 C52 120(8) . . ?
C56 C57 H57 120.0 . . ?
C52 C57 H57 120.0 . . ?
C63 C58 C59 119(7) . . ?
C63 C58 P4 124(6) . . ?
C59 C58 P4 117(6) . . ?
C60 C59 C58 121(8) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C61 C60 C59 120(8) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 120(8) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C63 120(8) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C58 C63 C62 120(8) . . ?
C58 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C79 C78 C80 62(10) . . ?
C79 C78 C77 125(10) . . ?
C80 C78 C77 105(10) . . ?
C74 C75 C76 75(10) . . ?
C76 C77 C78 109(10) . . ?
C77 C76 C75 86(10) . . ?
C77 C76 C74 136(10) . . ?
C75 C76 C74 50(10) . . ?
C79 C80 C78 56(10) . . ?
C79 C80 C81 153(10) . . ?
C78 C80 C81 124(10) . . ?
C72 C71 C70 53(10) . . ?
C72 C71 C73 51(10) . . ?
C70 C71 C73 99(10) . . ?
C71 C72 C70 76(10) . . ?
C71 C72 C73 80(10) . . ?
C70 C72 C73 143(10) . . ?
C71 C72 C81 96(10) . 8_655 ?
C70 C72 C81 85(10) . 8_655 ?
C73 C72 C81 125(10) . 8_655 ?
C80 C81 C72 136(10) . 8_665 ?
C78 C79 C80 62(10) . . ?
C75 C74 C73 143(10) . . ?
C75 C74 C76 55(10) . . ?
C73 C74 C76 119(10) . . ?
C74 C73 C72 160(10) . . ?
C74 C73 C71 138(10) . . ?
C72 C73 C71 49(10) . . ?
C72 C70 C70 152(10) . 5_556 ?
C72 C70 C71 52(10) . . ?
C70 C70 C71 126(10) 5_556 . ?
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 P4 2.25(2) . yes
Ni P3 2.27(2) . yes
Ni P1 2.28(2) . yes
Ni P2 2.28(2) . yes
Ni B 3.44(9) . yes
P1 C7 1.82(7) . ?
P1 C10 1.83(7) . ?
P1 C16 1.85(7) . ?
P2 C8 1.82(7) . ?
P2 C22 1.84(7) . ?
P2 C28 1.84(7) . ?
P3 C9 1.81(7) . ?
P3 C34 1.84(7) . ?
P3 C40 1.85(8) . ?
P4 C58 1.83(8) . ?
P4 C52 1.83(8) . ?
P4 C46 1.83(8) . ?
B C1 1.64(11) . ?
B C7 1.66(10) . ?
B C8 1.67(10) . ?
B C9 1.67(10) . ?
C1 C2 1.40(9) . ?
C1 C6 1.41(10) . ?
C2 C3 1.39(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.38(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.38(10) . ?
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 1.39(10) . ?
C10 C15 1.39(10) . ?
C11 C12 1.39(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.37(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.38(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.39(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.39(10) . ?
C16 C21 1.40(10) . ?
C17 C18 1.39(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.37(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.38(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.39(10) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.39(9) . ?
C22 C23 1.40(10) . ?
C23 C24 1.39(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.38(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.38(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.39(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.40(9) . ?
C28 C29 1.40(9) . ?
C29 C30 1.39(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.38(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.38(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.39(10) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.39(10) . ?
C34 C39 1.39(10) . ?
C35 C36 1.38(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.38(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.38(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.38(10) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.39(10) . ?
C40 C41 1.39(10) . ?
C41 C42 1.38(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.38(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.37(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.39(10) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.38(10) . ?
C46 C51 1.40(10) . ?
C47 C48 1.38(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.39(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.38(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.38(10) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.39(10) . ?
C52 C53 1.40(10) . ?
C53 C54 1.38(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.38(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.38(12) . ?
C55 H55 0.9500 . ?
C56 C57 1.39(11) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C63 1.38(10) . ?
C58 C59 1.39(10) . ?
C59 C60 1.38(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.37(11) . ?
C60 H60 0.9500 . ?
C61 C62 1.38(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.39(11) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C78 C79 1.4(2) . ?
C78 C80 1.5(2) . ?
C78 C77 1.6(2) . ?
C75 C74 1.5(2) . ?
C75 C76 1.6(2) . ?
C77 C76 1.6(2) . ?
C76 C74 1.9(4) . ?
C80 C79 1.5(2) . ?
C80 C81 1.6(2) . ?
C71 C72 1.5(2) . ?
C71 C70 1.9(7) . ?
C71 C73 2.0(6) . ?
C72 C70 1.5(2) . ?
C72 C73 1.6(3) . ?
C72 C81 2.0(6) 8_655 ?
C81 C72 2.0(6) 8_665 ?
C74 C73 1.5(2) . ?
C70 C70 1.7(11) 5_556 ?
