#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/32/7013280.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_7013280
loop_
_publ_author_name
'Masuda, Jason D.'
'Wei, Pingrong'
'Stephan, Douglas W.'
_publ_section_title
;
 Nickel and palladium phosphinimine-imine ligand complexes
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3500
_journal_paper_doi               10.1039/b306110h
_journal_year                    2003
_chemical_formula_sum            'C59 H70 Br Cl4 N2 Ni P2'
_chemical_formula_weight         1149.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.05(3)
_cell_length_b                   10.399(15)
_cell_length_c                   24.60(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      2.0
_cell_volume                     5719(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.2008
_diffrn_reflns_av_sigmaI/netI    0.1384
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19576
_diffrn_reflns_theta_full        23.59
_diffrn_reflns_theta_max         23.59
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.191327
_exptl_absorpt_correction_T_min  0.097503
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.919
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8239
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1656P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.2251
_reflns_number_gt                4880
_reflns_number_total             8239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306110h.txt
_cod_data_source_block           NiBr((C6H3i-Pr2)NC(Me)CHPPh2(NC6H3i-Pr2))(PPh3)
_cod_original_cell_volume        5719(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013280
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ni1 Ni 0.22208(5) 0.72900(8) 0.43420(3) 0.0390(3) Uani 1 1 d . . .
Br1 Br 0.20656(5) 0.50976(7) 0.41426(3) 0.0643(3) Uani 1 1 d . . .
Cl1 Cl 0.1941(3) 0.2843(5) 0.00435(18) 0.1571(16) Uiso 1 1 d D . .
Cl2 Cl 0.1101(3) 0.2452(6) 0.0707(2) 0.211(2) Uiso 1 1 d D . .
Cl3 Cl 0.5060(7) 1.2299(17) 0.2274(6) 0.442(8) Uiso 1 1 d D . .
Cl4 Cl 0.5261(9) 1.4239(17) 0.3146(8) 0.507(10) Uiso 1 1 d D . .
P1 P 0.18514(9) 0.92804(17) 0.37370(7) 0.0378(5) Uani 1 1 d . . .
P2 P 0.23864(10) 0.68927(18) 0.52457(7) 0.0425(5) Uani 1 1 d . . .
N1 N 0.1884(3) 0.7813(5) 0.3571(2) 0.0449(16) Uani 1 1 d . . .
N2 N 0.3287(3) 0.9055(5) 0.4035(2) 0.0430(16) Uani 1 1 d . . .
H2A H 0.3075 0.8609 0.3764 0.052 Uiso 1 1 calc R . .
C1 C 0.1928(4) 1.0444(7) 0.3215(3) 0.0441(19) Uani 1 1 d . . .
C2 C 0.1755(4) 1.0131(7) 0.2653(3) 0.055(2) Uani 1 1 d . . .
H2B H 0.1655 0.9286 0.2546 0.066 Uiso 1 1 calc R . .
C3 C 0.1729(5) 1.1066(8) 0.2245(3) 0.071(3) Uani 1 1 d . . .
H3A H 0.1614 1.0850 0.1867 0.085 Uiso 1 1 calc R . .
C4 C 0.1875(5) 1.2322(8) 0.2407(4) 0.074(3) Uani 1 1 d . . .
H4A H 0.1870 1.2947 0.2135 0.089 Uiso 1 1 calc R . .
C5 C 0.2027(5) 1.2657(8) 0.2963(3) 0.064(3) Uani 1 1 d . . .
H5A H 0.2111 1.3509 0.3068 0.077 Uiso 1 1 calc R . .
C6 C 0.2055(4) 1.1719(7) 0.3368(3) 0.052(2) Uani 1 1 d . . .
H6A H 0.2159 1.1944 0.3746 0.063 Uiso 1 1 calc R . .
C7 C 0.1168(4) 0.9824(7) 0.3905(3) 0.049(2) Uani 1 1 d . . .
C8 C 0.0797(4) 1.0784(8) 0.3611(3) 0.060(2) Uani 1 1 d . . .
H8A H 0.0904 1.1205 0.3316 0.072 Uiso 1 1 calc R . .
C9 C 0.0274(5) 1.1116(9) 0.3754(4) 0.071(3) Uani 1 1 d . . .
H9A H 0.0039 1.1778 0.3562 0.086 Uiso 1 1 calc R . .
C10 C 0.0097(4) 1.0490(10) 0.4171(4) 0.072(3) Uani 1 1 d . . .
H10A H -0.0262 1.0711 0.4257 0.086 Uiso 1 1 calc R . .
C11 C 0.0441(4) 0.9548(9) 0.4460(3) 0.063(2) Uani 1 1 d . . .
H11A H 0.0321 0.9127 0.4748 0.076 Uiso 1 1 calc R . .
C12 C 0.0968(4) 0.9206(8) 0.4332(3) 0.056(2) Uani 1 1 d . . .
H12A H 0.1197 0.8549 0.4534 0.067 Uiso 1 1 calc R . .
C13 C 0.3896(4) 0.9269(8) 0.4036(3) 0.047(2) Uani 1 1 d . . .
C14 C 0.4315(4) 0.8353(8) 0.4261(3) 0.051(2) Uani 1 1 d . . .
C15 C 0.4911(4) 0.8538(10) 0.4235(4) 0.071(3) Uani 1 1 d . . .
H15A H 0.5196 0.7927 0.4395 0.085 Uiso 1 1 calc R . .
C16 C 0.5081(5) 0.9573(10) 0.3985(4) 0.073(3) Uani 1 1 d . . .
H16A H 0.5478 0.9684 0.3974 0.088 Uiso 1 1 calc R . .
C17 C 0.4652(5) 1.0462(10) 0.3747(4) 0.074(3) Uani 1 1 d . . .
H17A H 0.4768 1.1174 0.3570 0.088 Uiso 1 1 calc R . .
C18 C 0.4053(4) 1.0348(8) 0.3760(3) 0.055(2) Uani 1 1 d . . .
C19 C 0.4169(5) 0.7159(8) 0.4575(4) 0.066(2) Uani 1 1 d . . .
H19A H 0.3733 0.7091 0.4509 0.079 Uiso 1 1 calc R . .
C20 C 0.4403(6) 0.5924(9) 0.4375(4) 0.087(3) Uani 1 1 d . . .
H20A H 0.4229 0.5814 0.3982 0.130 Uiso 1 1 calc R . .
H20B H 0.4296 0.5208 0.4577 0.130 Uiso 1 1 calc R . .
H20C H 0.4830 0.5971 0.4440 0.130 Uiso 1 1 calc R . .
C21 C 0.4434(6) 0.7297(10) 0.5202(4) 0.093(4) Uani 1 1 d . . .
H21A H 0.4282 0.8065 0.5334 0.139 Uiso 1 1 calc R . .
H21B H 0.4861 0.7351 0.5274 0.139 Uiso 1 1 calc R . .
H21C H 0.4325 0.6565 0.5393 0.139 Uiso 1 1 calc R . .
C22 C 0.3596(4) 1.1357(8) 0.3498(3) 0.064(2) Uani 1 1 d . . .
H22A H 0.3202 1.1055 0.3526 0.077 Uiso 1 1 calc R . .
C23 C 0.3572(6) 1.1574(12) 0.2874(4) 0.106(4) Uani 1 1 d . . .
H23A H 0.3488 1.0773 0.2676 0.159 Uiso 1 1 calc R . .
H23B H 0.3949 1.1902 0.2836 0.159 Uiso 1 1 calc R . .
H23C H 0.3262 1.2181 0.2719 0.159 Uiso 1 1 calc R . .
C24 C 0.3724(6) 1.2627(10) 0.3814(4) 0.100(4) Uani 1 1 d . . .
H24A H 0.3729 1.2492 0.4201 0.149 Uiso 1 1 calc R . .
H24B H 0.3417 1.3238 0.3654 0.149 Uiso 1 1 calc R . .
H24C H 0.4105 1.2951 0.3786 0.149 Uiso 1 1 calc R . .
C25 C 0.3034(4) 0.9470(6) 0.4402(3) 0.042(2) Uani 1 1 d . . .
C26 C 0.3374(4) 1.0275(8) 0.4889(3) 0.063(3) Uani 1 1 d . . .
H26A H 0.3778 1.0392 0.4859 0.095 Uiso 1 1 calc R . .
H26B H 0.3376 0.9845 0.5235 0.095 Uiso 1 1 calc R . .
H26C H 0.3183 1.1098 0.4883 0.095 Uiso 1 1 calc R . .
C27 C 0.2396(3) 0.9200(6) 0.4385(3) 0.0355(17) Uani 1 1 d . . .
H27A H 0.2264 0.9621 0.4691 0.043 Uiso 1 1 calc R . .
C28 C 0.1660(4) 0.7067(6) 0.3071(2) 0.0396(19) Uani 1 1 d . . .
C29 C 0.2072(4) 0.6780(6) 0.2737(3) 0.0433(19) Uani 1 1 d . . .
C30 C 0.1878(4) 0.6060(7) 0.2259(3) 0.050(2) Uani 1 1 d . . .
H30A H 0.2138 0.5891 0.2033 0.060 Uiso 1 1 calc R . .
C31 C 0.1309(5) 0.5587(8) 0.2110(3) 0.062(2) Uani 1 1 d . . .
H31A H 0.1189 0.5102 0.1784 0.074 Uiso 1 1 calc R . .
C32 C 0.0901(5) 0.5823(8) 0.2441(3) 0.069(3) Uani 1 1 d . . .
H32A H 0.0768 0.4997 0.2548 0.083 Uiso 1 1 calc R . .
H32B H 0.0554 0.6243 0.2205 0.083 Uiso 1 1 calc R . .
C33 C 0.1088(4) 0.6564(7) 0.2932(3) 0.049(2) Uani 1 1 d . . .
C34 C 0.2715(4) 0.7190(8) 0.2903(3) 0.058(2) Uani 1 1 d . . .
H34A H 0.2766 0.7755 0.3230 0.070 Uiso 1 1 calc R . .
C35 C 0.2919(5) 0.7934(10) 0.2440(4) 0.084(3) Uani 1 1 d . . .
H35A H 0.2656 0.8650 0.2320 0.127 Uiso 1 1 calc R . .
H35B H 0.2908 0.7373 0.2128 0.127 Uiso 1 1 calc R . .
H35C H 0.3319 0.8242 0.2585 0.127 Uiso 1 1 calc R . .
C36 C 0.3125(6) 0.6035(11) 0.3070(4) 0.100(4) Uani 1 1 d . . .
H36A H 0.3005 0.5559 0.3359 0.150 Uiso 1 1 calc R . .
H36B H 0.3530 0.6325 0.3208 0.150 Uiso 1 1 calc R . .
H36C H 0.3100 0.5491 0.2750 0.150 Uiso 1 1 calc R . .
C37 C 0.0628(5) 0.6810(9) 0.3269(3) 0.064(2) Uani 1 1 d . . .
H37A H 0.0843 0.7207 0.3622 0.077 Uiso 1 1 calc R . .
C38 C 0.0168(5) 0.7755(12) 0.2987(4) 0.095(3) Uani 1 1 d . . .
H38A H 0.0361 0.8519 0.2900 0.142 Uiso 1 1 calc R . .
H38B H -0.0085 0.7970 0.3232 0.142 Uiso 1 1 calc R . .
H38C H -0.0071 0.7387 0.2648 0.142 Uiso 1 1 calc R . .
C39 C 0.0364(6) 0.5570(12) 0.3423(4) 0.104(4) Uani 1 1 d . . .
H39A H 0.0681 0.5004 0.3605 0.156 Uiso 1 1 calc R . .
H39B H 0.0132 0.5167 0.3090 0.156 Uiso 1 1 calc R . .
H39C H 0.0113 0.5753 0.3672 0.156 Uiso 1 1 calc R . .
C40 C 0.3602(5) 0.3958(8) 0.5472(4) 0.078(3) Uani 1 1 d . . .
H40A H 0.3884 0.3657 0.5290 0.094 Uiso 1 1 calc R . .
C41 C 0.3552(5) 0.3396(9) 0.5969(4) 0.081(3) Uani 1 1 d . . .
H41A H 0.3795 0.2705 0.6117 0.097 Uiso 1 1 calc R . .
C42 C 0.3150(5) 0.3853(9) 0.6237(4) 0.075(3) Uani 1 1 d . . .
H42A H 0.3113 0.3463 0.6567 0.090 Uiso 1 1 calc R . .
C43 C 0.2789(5) 0.4905(8) 0.6024(3) 0.065(3) Uani 1 1 d . . .
H43A H 0.2520 0.5221 0.6219 0.078 Uiso 1 1 calc R . .
C44 C 0.2825(4) 0.5483(7) 0.5526(3) 0.0432(19) Uani 1 1 d . . .
C45 C 0.3231(4) 0.4967(8) 0.5249(3) 0.060(2) Uani 1 1 d . . .
H45A H 0.3253 0.5310 0.4905 0.072 Uiso 1 1 calc R . .
C46 C 0.1665(4) 0.6657(7) 0.5427(3) 0.0439(19) Uani 1 1 d . . .
C47 C 0.1599(4) 0.6887(7) 0.5974(3) 0.054(2) Uani 1 1 d . . .
H47A H 0.1923 0.7174 0.6251 0.064 Uiso 1 1 calc R . .
C48 C 0.1059(5) 0.6690(8) 0.6098(4) 0.062(2) Uani 1 1 d . . .
H48A H 0.1022 0.6804 0.6463 0.074 Uiso 1 1 calc R . .
C49 C 0.0556(5) 0.6311(8) 0.5673(4) 0.073(3) Uani 1 1 d . . .
H49A H 0.0408 0.5514 0.5793 0.087 Uiso 1 1 calc R . .
H49B H 0.0247 0.6953 0.5658 0.087 Uiso 1 1 calc R . .
C50 C 0.0611(4) 0.6132(8) 0.5139(4) 0.064(2) Uani 1 1 d . . .
H50A H 0.0278 0.5903 0.4858 0.077 Uiso 1 1 calc R . .
C51 C 0.1158(4) 0.6288(8) 0.5014(3) 0.053(2) Uani 1 1 d . . .
H51A H 0.1191 0.6146 0.4650 0.064 Uiso 1 1 calc R . .
C52 C 0.2728(4) 0.8135(7) 0.5745(3) 0.046(2) Uani 1 1 d . . .
C53 C 0.3310(5) 0.8025(8) 0.6058(3) 0.061(2) Uani 1 1 d . . .
H53A H 0.3529 0.7292 0.6021 0.073 Uiso 1 1 calc R . .
C54 C 0.3582(5) 0.8998(9) 0.6434(3) 0.072(3) Uani 1 1 d . . .
H54A H 0.3975 0.8914 0.6643 0.087 Uiso 1 1 calc R . .
C55 C 0.3253(6) 1.0070(9) 0.6486(4) 0.075(3) Uani 1 1 d . . .
H55A H 0.3425 1.0713 0.6736 0.090 Uiso 1 1 calc R . .
C56 C 0.2674(6) 1.0211(8) 0.6173(4) 0.072(3) Uani 1 1 d . . .
H56A H 0.2460 1.0951 0.6209 0.086 Uiso 1 1 calc R . .
C57 C 0.2411(4) 0.9251(7) 0.5804(3) 0.048(2) Uani 1 1 d . . .
H57A H 0.2019 0.9350 0.5593 0.057 Uiso 1 1 calc R . .
C58 C 0.1325(7) 0.2209(18) 0.0056(7) 0.218(11) Uani 1 1 d D . .
H58A H 0.1349 0.1293 -0.0008 0.262 Uiso 1 1 calc R . .
H58B H 0.1018 0.2559 -0.0250 0.262 Uiso 1 1 calc R . .
C59 C 0.5172(18) 1.375(3) 0.2510(12) 0.36(2) Uiso 1 1 d D . .
H59B H 0.5523 1.4051 0.2396 0.434 Uiso 1 1 calc R . .
H59A H 0.4839 1.4250 0.2293 0.434 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'
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'
Br Br -0.2901 2.4595 '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
N1 Ni1 C27 78.7(2) . . ?
N1 Ni1 P2 165.4(2) . . ?
C27 Ni1 P2 98.51(18) . . ?
N1 Ni1 Br1 93.63(18) . . ?
C27 Ni1 Br1 169.99(17) . . ?
P2 Ni1 Br1 90.50(7) . . ?
N1 Ni1 P1 38.07(17) . . ?
C27 Ni1 P1 43.4(2) . . ?
P2 Ni1 P1 133.42(8) . . ?
Br1 Ni1 P1 130.60(9) . . ?
N1 P1 C27 96.8(3) . . ?
N1 P1 C1 116.3(3) . . ?
C27 P1 C1 120.0(4) . . ?
N1 P1 C7 117.2(4) . . ?
C27 P1 C7 105.9(3) . . ?
C1 P1 C7 101.2(3) . . ?
N1 P1 Ni1 49.1(2) . . ?
C27 P1 Ni1 51.7(2) . . ?
C1 P1 Ni1 151.2(3) . . ?
C7 P1 Ni1 107.6(2) . . ?
C44 P2 C52 101.9(4) . . ?
C44 P2 C46 104.6(3) . . ?
C52 P2 C46 101.5(3) . . ?
C44 P2 Ni1 118.6(2) . . ?
C52 P2 Ni1 119.2(2) . . ?
C46 P2 Ni1 109.0(2) . . ?
C28 N1 P1 135.2(5) . . ?
C28 N1 Ni1 131.2(4) . . ?
P1 N1 Ni1 92.9(3) . . ?
C25 N2 C13 124.9(6) . . ?
C2 C1 C6 119.1(6) . . ?
C2 C1 P1 120.0(6) . . ?
C6 C1 P1 119.8(5) . . ?
C1 C2 C3 120.7(7) . . ?
C4 C3 C2 119.3(7) . . ?
C5 C4 C3 120.8(7) . . ?
C4 C5 C6 119.7(8) . . ?
C5 C6 C1 120.4(7) . . ?
C8 C7 C12 116.3(8) . . ?
C8 C7 P1 124.2(6) . . ?
C12 C7 P1 119.4(6) . . ?
C9 C8 C7 120.7(8) . . ?
C10 C9 C8 121.0(8) . . ?
C11 C10 C9 119.9(9) . . ?
C10 C11 C12 120.5(8) . . ?
C11 C12 C7 121.6(8) . . ?
C14 C13 C18 120.6(8) . . ?
C14 C13 N2 119.4(7) . . ?
C18 C13 N2 119.7(8) . . ?
C13 C14 C15 119.1(8) . . ?
C13 C14 C19 122.8(8) . . ?
C15 C14 C19 118.0(8) . . ?
C16 C15 C14 121.9(9) . . ?
C15 C16 C17 118.3(10) . . ?
C16 C17 C18 123.1(8) . . ?
C17 C18 C13 116.9(8) . . ?
C17 C18 C22 121.4(8) . . ?
C13 C18 C22 121.6(8) . . ?
C20 C19 C21 108.8(8) . . ?
C20 C19 C14 112.4(7) . . ?
C21 C19 C14 110.4(8) . . ?
C18 C22 C24 110.8(8) . . ?
C18 C22 C23 112.2(8) . . ?
C24 C22 C23 109.7(8) . . ?
N2 C25 C27 122.7(6) . . ?
N2 C25 C26 120.9(8) . . ?
C27 C25 C26 116.4(6) . . ?
C25 C27 P1 119.6(4) . . ?
C25 C27 Ni1 111.7(5) . . ?
P1 C27 Ni1 84.9(3) . . ?
C33 C28 C29 120.5(6) . . ?
C33 C28 N1 122.4(6) . . ?
C29 C28 N1 117.0(7) . . ?
C30 C29 C28 118.7(8) . . ?
C30 C29 C34 118.9(7) . . ?
C28 C29 C34 122.3(6) . . ?
C31 C30 C29 121.3(8) . . ?
C30 C31 C32 121.0(7) . . ?
C31 C32 C33 118.9(9) . . ?
C28 C33 C32 119.5(8) . . ?
C28 C33 C37 123.6(6) . . ?
C32 C33 C37 116.8(8) . . ?
C29 C34 C36 110.9(8) . . ?
C29 C34 C35 113.6(8) . . ?
C36 C34 C35 108.3(8) . . ?
C38 C37 C39 113.3(10) . . ?
C38 C37 C33 111.8(7) . . ?
C39 C37 C33 111.7(8) . . ?
C45 C40 C41 119.7(9) . . ?
C42 C41 C40 119.9(9) . . ?
C41 C42 C43 120.7(8) . . ?
C44 C43 C42 120.8(9) . . ?
C43 C44 C45 117.4(8) . . ?
C43 C44 P2 122.5(6) . . ?
C45 C44 P2 120.1(5) . . ?
C40 C45 C44 121.4(8) . . ?
C51 C46 C47 118.1(7) . . ?
C51 C46 P2 120.3(5) . . ?
C47 C46 P2 121.5(6) . . ?
C48 C47 C46 120.2(8) . . ?
C47 C48 C49 120.3(8) . . ?
C50 C49 C48 119.9(9) . . ?
C49 C50 C51 120.2(9) . . ?
C50 C51 C46 121.2(7) . . ?
C53 C52 C57 118.3(7) . . ?
C53 C52 P2 121.3(7) . . ?
C57 C52 P2 120.4(7) . . ?
C52 C53 C54 121.5(9) . . ?
C55 C54 C53 118.5(10) . . ?
C54 C55 C56 121.2(9) . . ?
C55 C56 C57 120.0(10) . . ?
C56 C57 C52 120.6(9) . . ?
Cl1 C58 Cl2 114.3(8) . . ?
Cl4 C59 Cl3 128(2) . . ?
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 N1 1.944(6) . ?
Ni1 C27 2.024(7) . ?
Ni1 P2 2.201(3) . ?
Ni1 Br1 2.341(3) . ?
Ni1 P1 2.570(3) . ?
Cl1 C58 1.574(14) . ?
Cl2 C58 1.818(13) . ?
Cl3 C59 1.618(18) . ?
Cl4 C59 1.609(18) . ?
P1 N1 1.587(6) . ?
P1 C27 1.774(7) . ?
P1 C1 1.804(7) . ?
P1 C7 1.813(8) . ?
P2 C44 1.819(8) . ?
P2 C52 1.824(8) . ?
P2 C46 1.840(8) . ?
N1 C28 1.439(8) . ?
N2 C25 1.267(8) . ?
N2 C13 1.419(10) . ?
C1 C2 1.382(10) . ?
C1 C6 1.391(10) . ?
C2 C3 1.388(10) . ?
C3 C4 1.383(12) . ?
C4 C5 1.374(11) . ?
C5 C6 1.384(10) . ?
C7 C8 1.396(11) . ?
C7 C12 1.402(10) . ?
C8 C9 1.380(13) . ?
C9 C10 1.361(12) . ?
C10 C11 1.348(12) . ?
C11 C12 1.374(12) . ?
C13 C14 1.374(11) . ?
C13 C18 1.405(11) . ?
C14 C15 1.403(12) . ?
C14 C19 1.542(11) . ?
C15 C16 1.344(13) . ?
C16 C17 1.376(14) . ?
C17 C18 1.394(13) . ?
C18 C22 1.514(12) . ?
C19 C20 1.519(13) . ?
C19 C21 1.520(12) . ?
C22 C24 1.525(13) . ?
C22 C23 1.539(12) . ?
C25 C27 1.488(11) . ?
C25 C26 1.514(10) . ?
C28 C33 1.382(11) . ?
C28 C29 1.431(10) . ?
C29 C30 1.373(10) . ?
C29 C34 1.499(12) . ?
C30 C31 1.365(12) . ?
C31 C32 1.407(13) . ?
C32 C33 1.409(10) . ?
C33 C37 1.518(12) . ?
C34 C36 1.523(13) . ?
C34 C35 1.542(12) . ?
C37 C38 1.488(14) . ?
C37 C39 1.512(13) . ?
C40 C45 1.380(12) . ?
C40 C41 1.384(12) . ?
C41 C42 1.347(14) . ?
C42 C43 1.398(12) . ?
C43 C44 1.385(10) . ?
C44 C45 1.394(12) . ?
C46 C51 1.402(11) . ?
C46 C47 1.411(9) . ?
C47 C48 1.367(13) . ?
C48 C49 1.415(13) . ?
C49 C50 1.362(11) . ?
C50 C51 1.379(12) . ?
C52 C53 1.380(12) . ?
C52 C57 1.399(11) . ?
C53 C54 1.410(12) . ?
C54 C55 1.370(14) . ?
C55 C56 1.377(15) . ?
C56 C57 1.386(12) . ?
