#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:43:06 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179152 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/13/4311374.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_4311374
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
'(0.84)C45 H41 B N3 Ni P3, (0.16)C45 H41 B Cl Ni P3'
_chemical_formula_sum            'C45 H41 B Cl N3 Ni P3'
_chemical_formula_weight         821.69
_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                 111.48(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.37(3)
_cell_length_b                   12.887(15)
_cell_length_c                   16.067(12)
_cell_measurement_reflns_used    4080
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.27
_cell_volume                     7778(13)
_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      98(2)
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.844
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19273
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       thick
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8264
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_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          0.0708
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                4904
_reflns_number_total             8264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049936psi20040115_124736_03.cif
_cod_data_source_block           bp3NiN3
_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_original_cell_volume        7779(13)
_cod_database_code               4311374
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 0.098657(11) 0.28416(3) 0.31624(2) 0.02779(11) Uani 1 1 d . . .
P1 P 0.14913(2) 0.37494(6) 0.38714(5) 0.0256(2) Uani 1 1 d . A .
P2 P 0.09069(2) 0.34625(6) 0.17862(5) 0.0257(2) Uani 1 1 d . A .
P3 P 0.13052(2) 0.14836(6) 0.29769(5) 0.0270(2) Uani 1 1 d . A .
N1A N 0.0593(3) 0.2675(9) 0.3544(7) 0.096(6) Uani 1 1 d . A .
Cl Cl 0.0563(4) 0.2630(13) 0.3671(11) 0.036(3) Uani 0.172(8) 1 d P A 1
N2A N 0.0338(3) 0.1921(6) 0.3231(6) 0.050(2) Uani 0.426(5) 1 d P A 2
N3A N 0.0098(2) 0.1365(6) 0.3018(6) 0.077(3) Uani 0.426(5) 1 d P . 2
N2B N 0.0544(3) 0.2227(12) 0.3995(10) 0.040(3) Uani 0.402(9) 1 d P A 3
N3B N 0.0442(2) 0.1597(6) 0.4386(6) 0.071(4) Uani 0.402(9) 1 d P A 3
B B 0.16754(10) 0.3097(2) 0.2342(2) 0.0253(8) Uani 1 1 d . A .
C1 C 0.19820(8) 0.3242(2) 0.19305(18) 0.0244(7) Uani 1 1 d . . .
C2 C 0.21506(8) 0.4199(2) 0.1977(2) 0.0311(8) Uani 1 1 d . . .
H2 H 0.2081 0.4764 0.2256 0.037 Uiso 1 1 calc R . .
C3 C 0.24155(9) 0.4360(2) 0.1633(2) 0.0388(9) Uani 1 1 d . . .
H3 H 0.2523 0.5024 0.1685 0.047 Uiso 1 1 calc R . .
C4 C 0.25250(9) 0.3561(2) 0.1213(2) 0.0363(8) Uani 1 1 d . . .
H4 H 0.2710 0.3666 0.0988 0.044 Uiso 1 1 calc R . .
C5 C 0.23608(9) 0.2624(2) 0.1133(2) 0.0347(8) Uani 1 1 d . . .
H5 H 0.2429 0.2071 0.0838 0.042 Uiso 1 1 calc R . .
C6 C 0.20933(8) 0.2464(2) 0.14780(19) 0.0297(8) Uani 1 1 d . . .
H6 H 0.1982 0.1803 0.1404 0.036 Uiso 1 1 calc R . .
C7 C 0.18293(7) 0.3498(2) 0.34019(18) 0.0244(7) Uani 1 1 d . . .
H7A H 0.1968 0.4143 0.3442 0.029 Uiso 1 1 calc R A .
H7B H 0.1995 0.2967 0.3773 0.029 Uiso 1 1 calc R . .
C8 C 0.13270(7) 0.3850(2) 0.17378(19) 0.0273(7) Uani 1 1 d . . .
H8A H 0.1307 0.3841 0.1105 0.033 Uiso 1 1 calc R A .
H8B H 0.1377 0.4573 0.1955 0.033 Uiso 1 1 calc R . .
C9 C 0.15560(8) 0.1844(2) 0.22990(18) 0.0258(7) Uani 1 1 d . . .
H9A H 0.1774 0.1415 0.2483 0.031 Uiso 1 1 calc R A .
H9B H 0.1413 0.1668 0.1669 0.031 Uiso 1 1 calc R . .
C10 C 0.16587(8) 0.3463(2) 0.50709(19) 0.0241(7) Uani 1 1 d . . .
C11 C 0.14178(8) 0.3527(2) 0.55006(19) 0.0324(8) Uani 1 1 d . A .
H11 H 0.1180 0.3735 0.5174 0.039 Uiso 1 1 calc R . .
C12 C 0.15208(9) 0.3291(2) 0.6402(2) 0.0369(9) Uani 1 1 d . . .
H12 H 0.1354 0.3347 0.6691 0.044 Uiso 1 1 calc R A .
C13 C 0.18635(9) 0.2974(2) 0.6877(2) 0.0348(8) Uani 1 1 d . A .
H13 H 0.1933 0.2809 0.7493 0.042 Uiso 1 1 calc R . .
C14 C 0.21049(9) 0.2897(2) 0.6463(2) 0.0354(8) Uani 1 1 d . . .
H14 H 0.2341 0.2673 0.6792 0.043 Uiso 1 1 calc R A .
C15 C 0.20053(8) 0.3146(2) 0.5558(2) 0.0306(8) Uani 1 1 d . A .
H15 H 0.2174 0.3099 0.5275 0.037 Uiso 1 1 calc R . .
C16 C 0.14203(8) 0.5153(2) 0.38201(18) 0.0258(7) Uani 1 1 d . . .
C17 C 0.17034(9) 0.5845(2) 0.4128(2) 0.0345(8) Uani 1 1 d . A .
H17 H 0.1939 0.5588 0.4400 0.041 Uiso 1 1 calc R . .
C18 C 0.16456(9) 0.6895(2) 0.4044(2) 0.0393(9) Uani 1 1 d . . .
H18 H 0.1841 0.7361 0.4263 0.047 Uiso 1 1 calc R A .
C19 C 0.13017(9) 0.7278(2) 0.3639(2) 0.0371(8) Uani 1 1 d . A .
H19 H 0.1262 0.8004 0.3556 0.045 Uiso 1 1 calc R . .
C20 C 0.10200(10) 0.6605(2) 0.3361(2) 0.0447(9) Uani 1 1 d . . .
H20 H 0.0784 0.6864 0.3103 0.054 Uiso 1 1 calc R A .
C21 C 0.10806(8) 0.5540(2) 0.34586(19) 0.0350(8) Uani 1 1 d . A .
H21 H 0.0884 0.5075 0.3272 0.042 Uiso 1 1 calc R . .
C22 C 0.05814(8) 0.4515(2) 0.14148(18) 0.0256(7) Uani 1 1 d . . .
C23 C 0.06131(8) 0.5287(2) 0.0846(2) 0.0328(8) Uani 1 1 d . A .
H23 H 0.0808 0.5279 0.0649 0.039 Uiso 1 1 calc R . .
C24 C 0.03626(9) 0.6067(2) 0.0567(2) 0.0390(9) Uani 1 1 d . . .
H24 H 0.0388 0.6598 0.0185 0.047 Uiso 1 1 calc R A .
C25 C 0.00740(9) 0.6084(2) 0.0838(2) 0.0372(9) Uani 1 1 d . A .
H25 H -0.0098 0.6621 0.0640 0.045 Uiso 1 1 calc R . .
C26 C 0.00384(9) 0.5322(3) 0.1393(2) 0.0390(9) Uani 1 1 d . . .
H26 H -0.0159 0.5328 0.1582 0.047 Uiso 1 1 calc R A .
C27 C 0.02917(8) 0.4539(2) 0.16798(19) 0.0346(8) Uani 1 1 d . A .
H27 H 0.0265 0.4011 0.2064 0.042 Uiso 1 1 calc R . .
C28 C 0.07168(8) 0.2497(2) 0.09137(18) 0.0241(7) Uani 1 1 d . . .
C29 C 0.08504(8) 0.2269(2) 0.02592(19) 0.0330(8) Uani 1 1 d . A .
H29 H 0.1055 0.2625 0.0249 0.040 Uiso 1 1 calc R . .
C30 C 0.06884(9) 0.1520(2) -0.0387(2) 0.0380(9) Uani 1 1 d . . .
H30 H 0.0785 0.1366 -0.0830 0.046 Uiso 1 1 calc R A .
C31 C 0.03932(9) 0.1008(2) -0.0392(2) 0.0392(9) Uani 1 1 d . A .
H31 H 0.0285 0.0498 -0.0836 0.047 Uiso 1 1 calc R . .
C32 C 0.02504(9) 0.1232(2) 0.0250(2) 0.0393(9) Uani 1 1 d . . .
H32 H 0.0042 0.0885 0.0242 0.047 Uiso 1 1 calc R A .
C33 C 0.04131(8) 0.1964(2) 0.09058(19) 0.0319(8) Uani 1 1 d . A .
H33 H 0.0318 0.2106 0.1354 0.038 Uiso 1 1 calc R . .
C34 C 0.10318(8) 0.0348(2) 0.24745(19) 0.0281(8) Uani 1 1 d . . .
C35 C 0.11107(10) -0.0290(3) 0.1892(3) 0.0633(13) Uani 1 1 d . A .
H35 H 0.1317 -0.0162 0.1756 0.076 Uiso 1 1 calc R . .
C36 C 0.08933(12) -0.1118(3) 0.1499(3) 0.0697(14) Uani 1 1 d . . .
H36 H 0.0950 -0.1549 0.1090 0.084 Uiso 1 1 calc R A .
C37 C 0.05973(10) -0.1325(2) 0.1690(2) 0.0414(9) Uani 1 1 d . A .
H37 H 0.0448 -0.1895 0.1416 0.050 Uiso 1 1 calc R . .
C38 C 0.05184(9) -0.0701(3) 0.2280(2) 0.0463(10) Uani 1 1 d . . .
H38 H 0.0313 -0.0837 0.2420 0.056 Uiso 1 1 calc R A .
C39 C 0.07375(9) 0.0128(3) 0.2673(2) 0.0419(9) Uani 1 1 d . A .
H39 H 0.0683 0.0552 0.3089 0.050 Uiso 1 1 calc R . .
C40 C 0.16216(9) 0.0994(2) 0.40403(19) 0.0280(8) Uani 1 1 d . . .
C41 C 0.19807(9) 0.0856(2) 0.4215(2) 0.0349(8) Uani 1 1 d . A .
H41 H 0.2073 0.1006 0.3762 0.042 Uiso 1 1 calc R . .
C42 C 0.22074(9) 0.0503(2) 0.5039(2) 0.0393(9) Uani 1 1 d . . .
H42 H 0.2453 0.0418 0.5147 0.047 Uiso 1 1 calc R A .
C43 C 0.20825(10) 0.0275(2) 0.5698(2) 0.0424(9) Uani 1 1 d . A .
H43 H 0.2239 0.0026 0.6262 0.051 Uiso 1 1 calc R . .
C44 C 0.17271(11) 0.0409(3) 0.5538(2) 0.0620(12) Uani 1 1 d . . .
H44 H 0.1637 0.0254 0.5994 0.074 Uiso 1 1 calc R A .
C45 C 0.14990(9) 0.0768(2) 0.4718(2) 0.0444(9) Uani 1 1 d . A .
H45 H 0.1254 0.0861 0.4618 0.053 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'
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'
Cl Cl 0.1484 0.1585 '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
N1A Ni Cl 3.3(6) . . ?
N1A Ni P3 122.4(4) . . ?
Cl Ni P3 121.3(4) . . ?
N1A Ni P2 121.1(3) . . ?
Cl Ni P2 124.4(4) . . ?
P3 Ni P2 91.67(6) . . ?
N1A Ni P1 126.7(4) . . ?
Cl Ni P1 124.4(4) . . ?
P3 Ni P1 90.90(8) . . ?
P2 Ni P1 95.09(7) . . ?
C7 P1 C16 106.68(13) . . ?
C7 P1 C10 110.97(15) . . ?
C16 P1 C10 103.77(12) . . ?
C7 P1 Ni 111.99(11) . . ?
C16 P1 Ni 113.04(12) . . ?
C10 P1 Ni 110.06(11) . . ?
C8 P2 C28 107.16(14) . . ?
C8 P2 C22 110.87(15) . . ?
C28 P2 C22 101.86(15) . . ?
C8 P2 Ni 110.01(11) . . ?
C28 P2 Ni 112.35(11) . . ?
C22 P2 Ni 114.16(11) . . ?
C9 P3 C40 107.40(15) . . ?
C9 P3 C34 108.72(14) . . ?
C40 P3 C34 103.78(14) . . ?
C9 P3 Ni 110.77(11) . . ?
C40 P3 Ni 112.38(11) . . ?
C34 P3 Ni 113.40(13) . . ?
N2B N1A N2A 62.4(10) . . ?
N2B N1A Ni 134.7(12) . . ?
N2A N1A Ni 124.2(8) . . ?
N3A N2A N1A 170.9(9) . . ?
N2A N3A N3A 111.1(8) . 2 ?
N1A N2B N3B 167.2(16) . . ?
C1 B C7 109.1(2) . . ?
C1 B C9 110.3(2) . . ?
C7 B C9 109.6(2) . . ?
C1 B C8 107.4(2) . . ?
C7 B C8 109.2(2) . . ?
C9 B C8 111.2(3) . . ?
C2 C1 C6 114.5(3) . . ?
C2 C1 B 120.8(3) . . ?
C6 C1 B 124.6(3) . . ?
C3 C2 C1 122.8(3) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 122.7(3) . . ?
C5 C6 H6 118.7 . . ?
C1 C6 H6 118.7 . . ?
B C7 P1 115.1(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 114.5(2) . . ?
B C8 H8A 108.6 . . ?
P2 C8 H8A 108.6 . . ?
B C8 H8B 108.6 . . ?
P2 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
B C9 P3 116.09(18) . . ?
B C9 H9A 108.3 . . ?
P3 C9 H9A 108.3 . . ?
B C9 H9B 108.3 . . ?
P3 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 C15 118.8(3) . . ?
C11 C10 P1 117.2(2) . . ?
C15 C10 P1 124.0(2) . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.0(3) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C21 C16 C17 118.8(3) . . ?
C21 C16 P1 119.6(2) . . ?
C17 C16 P1 121.6(2) . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 120.8(3) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C27 C22 C23 118.6(3) . . ?
C27 C22 P2 120.2(2) . . ?
C23 C22 P2 121.2(2) . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C22 C27 C26 121.1(3) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C33 118.3(3) . . ?
C29 C28 P2 124.2(2) . . ?
C33 C28 P2 117.6(2) . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 119.8(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C28 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C39 C34 C35 118.3(3) . . ?
C39 C34 P3 119.8(2) . . ?
C35 C34 P3 121.9(3) . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.2(3) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C37 C38 C39 119.9(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C34 C39 C38 121.2(3) . . ?
C34 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C45 C40 C41 117.6(3) . . ?
C45 C40 P3 118.6(3) . . ?
C41 C40 P3 123.7(2) . . ?
C42 C41 C40 120.9(3) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 119.1(3) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C43 C44 C45 120.5(3) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
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 N1A 1.915(12) . ?
Ni Cl 2.17(2) . ?
Ni P3 2.255(2) . ?
Ni P2 2.2609(18) . ?
Ni P1 2.262(2) . ?
P1 C7 1.814(3) . ?
P1 C16 1.828(4) . ?
P1 C10 1.831(3) . ?
P2 C8 1.797(3) . ?
P2 C28 1.820(3) . ?
P2 C22 1.830(3) . ?
P3 C9 1.798(3) . ?
P3 C40 1.830(3) . ?
P3 C34 1.832(3) . ?
N1A N2B 1.00(2) . ?
N1A N2A 1.369(13) . ?
N2A N3A 1.151(11) . ?
N3A N3A 1.560(18) 2 ?
N2B N3B 1.187(15) . ?
B C1 1.614(4) . ?
B C7 1.667(4) . ?
B C9 1.679(4) . ?
B C8 1.692(4) . ?
C1 C2 1.398(4) . ?
C1 C6 1.405(4) . ?
C2 C3 1.388(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.361(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(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 1.386(4) . ?
C10 C15 1.391(4) . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.372(4) . ?
C16 C17 1.390(4) . ?
C17 C18 1.371(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.384(4) . ?
C22 C23 1.388(4) . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.378(4) . ?
C28 C33 1.401(4) . ?
C29 C30 1.392(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.360(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.368(4) . ?
C34 C35 1.369(4) . ?
C35 C36 1.379(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.364(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.366(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.382(4) . ?
C40 C41 1.384(4) . ?
C41 C42 1.383(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.361(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.372(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
