#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/32/7013262.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_7013262
loop_
_publ_author_name
'Wei, Pingrong'
'Chan, Katie T. K.'
'Stephan, Douglas W.'
_publ_section_title
;
 Metallated triphenylphosphinimine complexes
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3804
_journal_paper_doi               10.1039/b305877h
_journal_year                    2003
_chemical_formula_sum            'C83 H71 Br N Ni1.5 P4'
_chemical_formula_weight         1374.26
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 90.364(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.719(10)
_cell_length_b                   13.700(8)
_cell_length_c                   35.49(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     7643(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.1212
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            31772
_diffrn_reflns_theta_full        23.22
_diffrn_reflns_theta_max         23.22
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.256595
_exptl_absorpt_correction_T_min  0.176673
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2852
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         10835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.818
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0661P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                5538
_reflns_number_total             10835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305877h.txt
_cod_data_source_block
'[(Ph3P)3NiBr].0.5[Ni(o-C6H4PPh2N3,5-C6H3Me2)2].0.5C6H6'
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'C83 H71 Br N Ni1.50 P4'
_cod_database_code               7013262
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.5000 0.43292(6) 0.2500 0.0423(3) Uani 1 2 d S . .
Ni2 Ni 0.22219(4) 0.24783(4) -0.040270(17) 0.03997(19) Uani 1 1 d . . .
Br1 Br 0.13221(4) 0.22549(4) 0.014920(16) 0.0597(2) Uani 1 1 d . . .
P1 P 0.33043(10) 0.37448(9) 0.22221(4) 0.0466(4) Uani 1 1 d . . .
P2 P 0.33099(9) 0.14177(9) -0.02645(4) 0.0435(4) Uani 1 1 d . . .
P3 P 0.14842(9) 0.19079(10) -0.09202(4) 0.0466(4) Uani 1 1 d . . .
P4 P 0.25442(9) 0.41281(9) -0.04063(4) 0.0440(4) Uani 1 1 d . . .
N1 N 0.4255(3) 0.3333(3) 0.22390(11) 0.0442(11) Uani 1 1 d . . .
C1 C 0.3502(4) 0.5017(3) 0.21451(15) 0.0472(14) Uani 1 1 d . . .
C2 C 0.2907(4) 0.5646(4) 0.19693(16) 0.0664(17) Uani 1 1 d . . .
H2A H 0.2355 0.5435 0.1920 0.080 Uiso 1 1 calc R . .
C3 C 0.3155(5) 0.6572(5) 0.18732(18) 0.078(2) Uani 1 1 d . . .
H3A H 0.2772 0.7006 0.1763 0.094 Uiso 1 1 calc R . .
C4 C 0.3987(5) 0.6847(4) 0.19446(17) 0.070(2) Uani 1 1 d . . .
H4A H 0.4161 0.7467 0.1870 0.084 Uiso 1 1 calc R . .
C5 C 0.4577(4) 0.6243(4) 0.21214(15) 0.0573(16) Uani 1 1 d . . .
H5A H 0.5130 0.6460 0.2165 0.069 Uiso 1 1 calc R . .
C6 C 0.4326(4) 0.5283(4) 0.22371(14) 0.0481(15) Uani 1 1 d . . .
C7 C 0.2647(4) 0.3606(4) 0.26388(16) 0.0553(15) Uani 1 1 d . . .
C8 C 0.2600(4) 0.4350(5) 0.28966(18) 0.084(2) Uani 1 1 d . . .
H8A H 0.2907 0.4921 0.2857 0.100 Uiso 1 1 calc R . .
C9 C 0.2095(6) 0.4259(7) 0.3218(2) 0.117(3) Uani 1 1 d . . .
H9A H 0.2061 0.4777 0.3387 0.141 Uiso 1 1 calc R . .
C10 C 0.1663(5) 0.3441(8) 0.3287(2) 0.098(3) Uani 1 1 d . . .
H10A H 0.1335 0.3389 0.3503 0.118 Uiso 1 1 calc R . .
C11 C 0.1703(5) 0.2697(6) 0.3045(3) 0.109(3) Uani 1 1 d . . .
H11A H 0.1405 0.2125 0.3096 0.130 Uiso 1 1 calc R . .
C12 C 0.2192(5) 0.2768(5) 0.2713(2) 0.093(2) Uani 1 1 d . . .
H12A H 0.2206 0.2248 0.2545 0.112 Uiso 1 1 calc R . .
C13 C 0.2640(4) 0.3285(4) 0.18439(15) 0.0506(15) Uani 1 1 d . . .
C14 C 0.1759(5) 0.3374(5) 0.18582(19) 0.082(2) Uani 1 1 d . . .
H14A H 0.1506 0.3622 0.2074 0.098 Uiso 1 1 calc R . .
C15 C 0.1251(5) 0.3100(5) 0.1554(2) 0.097(2) Uani 1 1 d . . .
H15A H 0.0664 0.3180 0.1566 0.117 Uiso 1 1 calc R . .
C16 C 0.1618(5) 0.2706(5) 0.1232(2) 0.082(2) Uani 1 1 d . . .
H16A H 0.1281 0.2492 0.1033 0.098 Uiso 1 1 calc R . .
C17 C 0.2493(5) 0.2641(4) 0.12164(18) 0.0749(19) Uani 1 1 d . . .
H17A H 0.2743 0.2400 0.0999 0.090 Uiso 1 1 calc R . .
C18 C 0.3013(4) 0.2927(4) 0.15170(17) 0.0631(17) Uani 1 1 d . . .
H18A H 0.3602 0.2879 0.1499 0.076 Uiso 1 1 calc R . .
C19 C 0.4515(3) 0.2370(4) 0.21317(13) 0.0430(13) Uani 1 1 d . . .
C20 C 0.4042(4) 0.1550(4) 0.22147(15) 0.0593(16) Uani 1 1 d . . .
H20A H 0.3536 0.1619 0.2346 0.071 Uiso 1 1 calc R . .
C21 C 0.4307(5) 0.0619(4) 0.21063(19) 0.078(2) Uani 1 1 d . . .
C22 C 0.5069(6) 0.0549(5) 0.1910(2) 0.090(2) Uani 1 1 d . . .
H22A H 0.5258 -0.0067 0.1839 0.108 Uiso 1 1 calc R . .
C23 C 0.5559(4) 0.1350(5) 0.18152(16) 0.0644(17) Uani 1 1 d . . .
C24 C 0.5266(4) 0.2249(4) 0.19358(13) 0.0494(15) Uani 1 1 d . . .
H24A H 0.5590 0.2800 0.1883 0.059 Uiso 1 1 calc R . .
C25 C 0.3791(5) -0.0291(4) 0.2222(2) 0.132(3) Uani 1 1 d . . .
H25A H 0.4059 -0.0866 0.2124 0.198 Uiso 1 1 calc R . .
H25B H 0.3223 -0.0242 0.2122 0.198 Uiso 1 1 calc R . .
H25C H 0.3769 -0.0331 0.2492 0.198 Uiso 1 1 calc R . .
C26 C 0.6375(5) 0.1215(5) 0.16018(18) 0.105(3) Uani 1 1 d . . .
H26A H 0.6451 0.0536 0.1544 0.158 Uiso 1 1 calc R . .
H26B H 0.6844 0.1440 0.1753 0.158 Uiso 1 1 calc R . .
H26C H 0.6350 0.1583 0.1372 0.158 Uiso 1 1 calc R . .
C27 C 0.3038(4) 0.0103(3) -0.02267(14) 0.0443(14) Uani 1 1 d . . .
C28 C 0.2305(4) -0.0149(4) -0.00361(17) 0.0652(18) Uani 1 1 d . . .
H28A H 0.1954 0.0336 0.0060 0.078 Uiso 1 1 calc R . .
C29 C 0.2092(4) -0.1130(5) 0.00120(18) 0.081(2) Uani 1 1 d . . .
H29A H 0.1602 -0.1299 0.0142 0.097 Uiso 1 1 calc R . .
C30 C 0.2613(5) -0.1854(4) -0.01340(19) 0.076(2) Uani 1 1 d . . .
H30A H 0.2473 -0.2508 -0.0102 0.091 Uiso 1 1 calc R . .
C31 C 0.3338(4) -0.1602(4) -0.03270(18) 0.0686(18) Uani 1 1 d . . .
H31A H 0.3684 -0.2085 -0.0428 0.082 Uiso 1 1 calc R . .
C32 C 0.3551(4) -0.0620(4) -0.03711(15) 0.0562(16) Uani 1 1 d . . .
H32A H 0.4044 -0.0452 -0.0499 0.067 Uiso 1 1 calc R . .
C33 C 0.3803(3) 0.1689(4) 0.01941(14) 0.0451(14) Uani 1 1 d . . .
C34 C 0.4118(4) 0.2647(4) 0.02544(16) 0.0559(15) Uani 1 1 d . . .
H34A H 0.4061 0.3115 0.0066 0.067 Uiso 1 1 calc R . .
C35 C 0.4509(4) 0.2890(4) 0.05901(18) 0.0627(17) Uani 1 1 d . . .
H35A H 0.4699 0.3524 0.0630 0.075 Uiso 1 1 calc R . .
C36 C 0.4621(4) 0.2196(5) 0.08687(17) 0.0696(18) Uani 1 1 d . . .
H36A H 0.4900 0.2357 0.1092 0.084 Uiso 1 1 calc R . .
C37 C 0.4315(4) 0.1259(5) 0.08127(18) 0.0722(19) Uani 1 1 d . . .
H37A H 0.4383 0.0793 0.1001 0.087 Uiso 1 1 calc R . .
C38 C 0.3906(4) 0.1008(4) 0.04774(16) 0.0566(16) Uani 1 1 d . . .
H38A H 0.3701 0.0377 0.0444 0.068 Uiso 1 1 calc R . .
C39 C 0.4241(4) 0.1421(3) -0.05768(14) 0.0434(14) Uani 1 1 d . . .
C40 C 0.4098(4) 0.1438(4) -0.09651(16) 0.0547(15) Uani 1 1 d . . .
H40A H 0.3546 0.1388 -0.1059 0.066 Uiso 1 1 calc R . .
C41 C 0.4774(5) 0.1530(4) -0.12124(16) 0.0630(17) Uani 1 1 d . . .
H41A H 0.4667 0.1552 -0.1470 0.076 Uiso 1 1 calc R . .
C42 C 0.5600(5) 0.1591(4) -0.10832(19) 0.0669(18) Uani 1 1 d . . .
H42A H 0.6047 0.1651 -0.1252 0.080 Uiso 1 1 calc R . .
C43 C 0.5756(4) 0.1560(4) -0.07031(18) 0.0635(17) Uani 1 1 d . . .
H43A H 0.6312 0.1590 -0.0613 0.076 Uiso 1 1 calc R . .
C44 C 0.5085(4) 0.1484(4) -0.04530(16) 0.0546(15) Uani 1 1 d . . .
H44A H 0.5200 0.1476 -0.0196 0.066 Uiso 1 1 calc R . .
C45 C 0.1965(3) 0.1987(4) -0.13917(14) 0.0463(14) Uani 1 1 d . . .
C46 C 0.2531(4) 0.2737(4) -0.14562(16) 0.0610(16) Uani 1 1 d . . .
H46A H 0.2655 0.3172 -0.1262 0.073 Uiso 1 1 calc R . .
C47 C 0.2923(4) 0.2863(5) -0.1804(2) 0.079(2) Uani 1 1 d . . .
H47A H 0.3298 0.3378 -0.1841 0.095 Uiso 1 1 calc R . .
C48 C 0.2749(5) 0.2219(6) -0.2090(2) 0.094(2) Uani 1 1 d . . .
H48A H 0.3018 0.2284 -0.2322 0.113 Uiso 1 1 calc R . .
C49 C 0.2175(6) 0.1476(6) -0.20334(19) 0.098(2) Uani 1 1 d . . .
H49A H 0.2051 0.1046 -0.2229 0.118 Uiso 1 1 calc R . .
C50 C 0.1781(4) 0.1360(5) -0.16882(17) 0.076(2) Uani 1 1 d . . .
H50A H 0.1389 0.0859 -0.1655 0.091 Uiso 1 1 calc R . .
C51 C 0.0424(4) 0.2480(4) -0.10011(17) 0.0574(15) Uani 1 1 d . . .
C52 C -0.0090(4) 0.2734(4) -0.06934(18) 0.0720(18) Uani 1 1 d . . .
H52A H 0.0116 0.2628 -0.0451 0.086 Uiso 1 1 calc R . .
C53 C -0.0886(5) 0.3133(5) -0.0739(2) 0.089(2) Uani 1 1 d . . .
H53A H -0.1218 0.3273 -0.0530 0.107 Uiso 1 1 calc R . .
C54 C -0.1186(5) 0.3322(6) -0.1095(3) 0.103(3) Uani 1 1 d . . .
H54A H -0.1721 0.3602 -0.1128 0.123 Uiso 1 1 calc R . .
C55 C -0.0704(5) 0.3101(6) -0.1397(2) 0.105(3) Uani 1 1 d . . .
H55A H -0.0915 0.3222 -0.1638 0.125 Uiso 1 1 calc R . .
C56 C 0.0101(4) 0.2697(5) -0.13553(19) 0.079(2) Uani 1 1 d . . .
H56A H 0.0427 0.2571 -0.1568 0.095 Uiso 1 1 calc R . .
C57 C 0.1198(4) 0.0599(4) -0.08826(15) 0.0506(15) Uani 1 1 d . . .
C58 C 0.0451(4) 0.0314(5) -0.07180(19) 0.084(2) Uani 1 1 d . . .
H58A H 0.0067 0.0780 -0.0634 0.101 Uiso 1 1 calc R . .
C59 C 0.0267(6) -0.0685(7) -0.0676(2) 0.116(3) Uani 1 1 d . . .
H59A H -0.0232 -0.0876 -0.0557 0.139 Uiso 1 1 calc R . .
C60 C 0.0818(7) -0.1377(6) -0.0809(2) 0.103(3) Uani 1 1 d . . .
H60A H 0.0681 -0.2035 -0.0793 0.124 Uiso 1 1 calc R . .
C61 C 0.1565(5) -0.1096(5) -0.0965(2) 0.088(2) Uani 1 1 d . . .
H61A H 0.1946 -0.1566 -0.1050 0.106 Uiso 1 1 calc R . .
C62 C 0.1763(4) -0.0127(4) -0.09999(16) 0.0662(18) Uani 1 1 d . . .
H62A H 0.2282 0.0052 -0.1103 0.079 Uiso 1 1 calc R . .
C63 C 0.1575(3) 0.4838(3) -0.05039(16) 0.0458(14) Uani 1 1 d . . .
C64 C 0.1170(4) 0.5432(4) -0.02459(17) 0.0734(19) Uani 1 1 d . . .
H64A H 0.1406 0.5515 -0.0007 0.088 Uiso 1 1 calc R . .
C65 C 0.0415(5) 0.5909(5) -0.0339(2) 0.094(2) Uani 1 1 d . . .
H65A H 0.0157 0.6302 -0.0159 0.112 Uiso 1 1 calc R . .
C66 C 0.0052(4) 0.5818(5) -0.0676(2) 0.077(2) Uani 1 1 d . . .
H66A H -0.0453 0.6145 -0.0731 0.093 Uiso 1 1 calc R . .
C67 C 0.0428(4) 0.5237(4) -0.09445(19) 0.0700(18) Uani 1 1 d . . .
H67A H 0.0180 0.5170 -0.1182 0.084 Uiso 1 1 calc R . .
C68 C 0.1175(4) 0.4754(4) -0.08595(18) 0.0635(17) Uani 1 1 d . . .
H68A H 0.1423 0.4360 -0.1042 0.076 Uiso 1 1 calc R . .
C69 C 0.2934(4) 0.4706(3) 0.00309(15) 0.0455(14) Uani 1 1 d . . .
C70 C 0.3592(4) 0.5392(4) 0.00383(18) 0.0723(19) Uani 1 1 d . . .
H70A H 0.3862 0.5568 -0.0184 0.087 Uiso 1 1 calc R . .
C71 C 0.3845(5) 0.5814(5) 0.0379(2) 0.093(2) Uani 1 1 d . . .
H71A H 0.4293 0.6258 0.0382 0.112 Uiso 1 1 calc R . .
C72 C 0.3447(5) 0.5587(5) 0.0704(2) 0.081(2) Uani 1 1 d . . .
H72A H 0.3605 0.5891 0.0928 0.097 Uiso 1 1 calc R . .
C73 C 0.2802(5) 0.4901(5) 0.07018(18) 0.0717(19) Uani 1 1 d . . .
H73A H 0.2534 0.4738 0.0926 0.086 Uiso 1 1 calc R . .
C74 C 0.2553(4) 0.4453(4) 0.03703(17) 0.0627(17) Uani 1 1 d . . .
H74A H 0.2128 0.3981 0.0374 0.075 Uiso 1 1 calc R . .
C75 C 0.3290(3) 0.4618(4) -0.07592(14) 0.0432(14) Uani 1 1 d . . .
C76 C 0.3220(4) 0.5565(4) -0.09076(16) 0.0615(17) Uani 1 1 d . . .
H76A H 0.2789 0.5973 -0.0822 0.074 Uiso 1 1 calc R . .
C77 C 0.3779(4) 0.5906(4) -0.11790(18) 0.0738(19) Uani 1 1 d . . .
H77A H 0.3721 0.6536 -0.1274 0.089 Uiso 1 1 calc R . .
C78 C 0.4427(4) 0.5301(5) -0.13090(17) 0.0701(19) Uani 1 1 d . . .
H78A H 0.4805 0.5520 -0.1491 0.084 Uiso 1 1 calc R . .
C79 C 0.4498(4) 0.4382(5) -0.11650(17) 0.0691(18) Uani 1 1 d . . .
H79A H 0.4922 0.3968 -0.1253 0.083 Uiso 1 1 calc R . .
C80 C 0.3941(4) 0.4053(4) -0.08881(16) 0.0549(16) Uani 1 1 d . . .
H80A H 0.4015 0.3431 -0.0788 0.066 Uiso 1 1 calc R . .
C81 C 0.0420(8) 0.3037(11) -0.2450(4) 0.238(6) Uiso 1 1 d . . .
H81A H 0.0728 0.2460 -0.2429 0.285 Uiso 1 1 calc R . .
C82 C 0.0785(10) 0.3924(12) -0.2382(4) 0.232(6) Uiso 1 1 d . . .
H82A H 0.1353 0.3945 -0.2307 0.279 Uiso 1 1 calc R . .
C83 C 0.0338(10) 0.4804(11) -0.2421(5) 0.272(8) Uiso 1 1 d . . .
H83A H 0.0564 0.5381 -0.2326 0.327 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'
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
C6 Ni1 C6 94.3(4) 2_655 . ?
C6 Ni1 N1 177.73(19) 2_655 . ?
C6 Ni1 N1 85.4(2) . . ?
C6 Ni1 N1 85.4(2) 2_655 2_655 ?
C6 Ni1 N1 177.73(19) . 2_655 ?
N1 Ni1 N1 95.0(2) . 2_655 ?
P2 Ni2 P3 109.06(6) . . ?
P2 Ni2 P4 117.15(7) . . ?
P3 Ni2 P4 115.84(6) . . ?
P2 Ni2 Br1 100.59(5) . . ?
P3 Ni2 Br1 107.80(6) . . ?
P4 Ni2 Br1 104.74(4) . . ?
N1 P1 C1 100.8(2) . . ?
N1 P1 C13 116.1(2) . . ?
C1 P1 C13 109.0(3) . . ?
N1 P1 C7 117.9(2) . . ?
C1 P1 C7 109.0(2) . . ?
C13 P1 C7 103.8(3) . . ?
C33 P2 C39 101.6(3) . . ?
C33 P2 C27 103.2(2) . . ?
C39 P2 C27 103.3(2) . . ?
C33 P2 Ni2 111.78(16) . . ?
C39 P2 Ni2 117.66(17) . . ?
C27 P2 Ni2 117.29(19) . . ?
C45 P3 C57 102.9(2) . . ?
C45 P3 C51 101.9(3) . . ?
C57 P3 C51 101.6(3) . . ?
C45 P3 Ni2 119.77(19) . . ?
C57 P3 Ni2 113.10(18) . . ?
C51 P3 Ni2 115.21(18) . . ?
C63 P4 C69 101.6(2) . . ?
C63 P4 C75 102.0(2) . . ?
C69 P4 C75 101.9(2) . . ?
C63 P4 Ni2 109.67(17) . . ?
C69 P4 Ni2 119.08(17) . . ?
C75 P4 Ni2 119.88(16) . . ?
C19 N1 P1 125.7(3) . . ?
C19 N1 Ni1 125.3(3) . . ?
P1 N1 Ni1 108.5(2) . . ?
C6 C1 C2 124.0(5) . . ?
C6 C1 P1 112.5(4) . . ?
C2 C1 P1 123.0(5) . . ?
C3 C2 C1 119.0(6) . . ?
C2 C3 C4 118.4(6) . . ?
C3 C4 C5 123.2(6) . . ?
C4 C5 C6 119.5(6) . . ?
C1 C6 C5 115.7(5) . . ?
C1 C6 Ni1 116.7(4) . . ?
C5 C6 Ni1 127.7(5) . . ?
C8 C7 C12 117.4(6) . . ?
C8 C7 P1 119.9(5) . . ?
C12 C7 P1 122.7(5) . . ?
C7 C8 C9 120.8(7) . . ?
C10 C9 C8 120.9(8) . . ?
C11 C10 C9 120.1(7) . . ?
C10 C11 C12 120.7(7) . . ?
C7 C12 C11 120.1(7) . . ?
C14 C13 C18 119.1(6) . . ?
C14 C13 P1 120.8(5) . . ?
C18 C13 P1 119.8(5) . . ?
C15 C14 C13 121.0(6) . . ?
C14 C15 C16 120.2(7) . . ?
C17 C16 C15 118.5(7) . . ?
C16 C17 C18 122.0(6) . . ?
C13 C18 C17 119.1(6) . . ?
C20 C19 C24 118.2(5) . . ?
C20 C19 N1 122.5(5) . . ?
C24 C19 N1 119.3(4) . . ?
C19 C20 C21 121.6(6) . . ?
C22 C21 C20 117.3(6) . . ?
C22 C21 C25 122.2(6) . . ?
C20 C21 C25 120.4(6) . . ?
C23 C22 C21 123.3(6) . . ?
C22 C23 C24 116.4(6) . . ?
C22 C23 C26 120.2(6) . . ?
C24 C23 C26 123.4(6) . . ?
C19 C24 C23 123.2(5) . . ?
C32 C27 C28 119.5(5) . . ?
C32 C27 P2 122.4(4) . . ?
C28 C27 P2 118.0(4) . . ?
C27 C28 C29 120.1(5) . . ?
C30 C29 C28 120.0(6) . . ?
C31 C30 C29 119.9(6) . . ?
C30 C31 C32 119.9(5) . . ?
C27 C32 C31 120.7(5) . . ?
C38 C33 C34 118.4(5) . . ?
C38 C33 P2 123.8(4) . . ?
C34 C33 P2 117.8(4) . . ?
C35 C34 C33 120.5(5) . . ?
C34 C35 C36 120.5(6) . . ?
C35 C36 C37 119.5(6) . . ?
C36 C37 C38 120.7(6) . . ?
C33 C38 C37 120.5(5) . . ?
C40 C39 C44 117.2(5) . . ?
C40 C39 P2 118.0(5) . . ?
C44 C39 P2 124.6(4) . . ?
C41 C40 C39 120.4(6) . . ?
C42 C41 C40 121.3(6) . . ?
C43 C42 C41 119.3(6) . . ?
C42 C43 C44 120.0(6) . . ?
C43 C44 C39 121.8(5) . . ?
C46 C45 C50 117.9(5) . . ?
C46 C45 P3 117.6(4) . . ?
C50 C45 P3 124.5(4) . . ?
C45 C46 C47 121.9(6) . . ?
C48 C47 C46 119.3(6) . . ?
C47 C48 C49 119.7(6) . . ?
C48 C49 C50 120.7(7) . . ?
C49 C50 C45 120.5(6) . . ?
C56 C51 C52 116.3(6) . . ?
C56 C51 P3 123.5(5) . . ?
C52 C51 P3 120.1(5) . . ?
C53 C52 C51 122.2(6) . . ?
C54 C53 C52 119.6(7) . . ?
C55 C54 C53 119.8(7) . . ?
C54 C55 C56 121.4(7) . . ?
C51 C56 C55 120.7(6) . . ?
C58 C57 C62 118.1(5) . . ?
C58 C57 P3 121.0(5) . . ?
C62 C57 P3 120.8(4) . . ?
C57 C58 C59 120.0(7) . . ?
C60 C59 C58 120.3(7) . . ?
C61 C60 C59 119.7(7) . . ?
C60 C61 C62 120.6(7) . . ?
C61 C62 C57 121.2(6) . . ?
C64 C63 C68 115.8(5) . . ?
C64 C63 P4 124.8(5) . . ?
C68 C63 P4 119.3(4) . . ?
C63 C64 C65 121.0(6) . . ?
C66 C65 C64 122.0(7) . . ?
C65 C66 C67 119.5(6) . . ?
C66 C67 C68 119.7(6) . . ?
C67 C68 C63 122.0(6) . . ?
C74 C69 C70 118.3(5) . . ?
C74 C69 P4 118.6(4) . . ?
C70 C69 P4 123.1(5) . . ?
C71 C70 C69 120.1(6) . . ?
C72 C71 C70 120.8(6) . . ?
C71 C72 C73 119.8(6) . . ?
C74 C73 C72 120.7(6) . . ?
C73 C74 C69 120.3(6) . . ?
C80 C75 C76 117.2(5) . . ?
C80 C75 P4 120.1(4) . . ?
C76 C75 P4 122.8(4) . . ?
C77 C76 C75 121.5(5) . . ?
C76 C77 C78 119.7(5) . . ?
C79 C78 C77 118.9(5) . . ?
C78 C79 C80 120.8(6) . . ?
C75 C80 C79 121.9(5) . . ?
C82 C81 C81 116.8(10) . 2_554 ?
C81 C82 C83 122.5(17) . . ?
C83 C83 C82 119.3(11) 2_554 . ?
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 C6 1.920(5) 2_655 ?
Ni1 C6 1.920(5) . ?
Ni1 N1 2.020(4) . ?
Ni1 N1 2.020(4) 2_655 ?
Ni2 P2 2.2948(18) . ?
Ni2 P3 2.3023(19) . ?
Ni2 P4 2.3164(19) . ?
Ni2 Br1 2.4426(13) . ?
P1 N1 1.598(4) . ?
P1 C1 1.792(5) . ?
P1 C13 1.809(6) . ?
P1 C7 1.819(6) . ?
P2 C33 1.836(5) . ?
P2 C39 1.842(5) . ?
P2 C27 1.856(5) . ?
P3 C45 1.844(5) . ?
P3 C57 1.854(5) . ?
P3 C51 1.863(6) . ?
P4 C63 1.838(6) . ?
P4 C69 1.843(5) . ?
P4 C75 1.848(5) . ?
N1 C19 1.433(6) . ?
C1 C6 1.382(7) . ?
C1 C2 1.414(7) . ?
C2 C3 1.371(8) . ?
C3 C4 1.384(8) . ?
C4 C5 1.389(8) . ?
C5 C6 1.434(7) . ?
C7 C8 1.371(7) . ?
C7 C12 1.380(8) . ?
C8 C9 1.400(9) . ?
C9 C10 1.334(10) . ?
C10 C11 1.332(9) . ?
C11 C12 1.415(9) . ?
C13 C14 1.391(8) . ?
C13 C18 1.392(7) . ?
C14 C15 1.390(8) . ?
C15 C16 1.391(9) . ?
C16 C17 1.380(9) . ?
C17 C18 1.397(8) . ?
C19 C20 1.380(7) . ?
C19 C24 1.384(7) . ?
C20 C21 1.396(7) . ?
C21 C22 1.394(9) . ?
C21 C25 1.545(8) . ?
C22 C23 1.383(8) . ?
C23 C24 1.385(7) . ?
C23 C26 1.505(8) . ?
C27 C32 1.378(7) . ?
C27 C28 1.383(7) . ?
C28 C29 1.397(7) . ?
C29 C30 1.389(8) . ?
C30 C31 1.377(8) . ?
C31 C32 1.395(7) . ?
C33 C38 1.381(7) . ?
C33 C34 1.419(7) . ?
C34 C35 1.378(7) . ?
C35 C36 1.382(8) . ?
C36 C37 1.385(8) . ?
C37 C38 1.392(8) . ?
C39 C40 1.395(7) . ?
C39 C44 1.398(7) . ?
C40 C41 1.389(7) . ?
C41 C42 1.376(8) . ?
C42 C43 1.370(8) . ?
C43 C44 1.386(7) . ?
C45 C46 1.379(7) . ?
C45 C50 1.388(7) . ?
C46 C47 1.392(7) . ?
C47 C48 1.372(9) . ?
C48 C49 1.376(9) . ?
C49 C50 1.386(8) . ?
C51 C56 1.385(8) . ?
C51 C52 1.406(7) . ?
C52 C53 1.375(8) . ?
C53 C54 1.368(9) . ?
C54 C55 1.352(9) . ?
C55 C56 1.388(8) . ?
C57 C58 1.371(7) . ?
C57 C62 1.399(7) . ?
C58 C59 1.406(9) . ?
C59 C60 1.370(10) . ?
C60 C61 1.357(9) . ?
C61 C62 1.369(8) . ?
C63 C64 1.383(7) . ?
C63 C68 1.411(7) . ?
C64 C65 1.392(9) . ?
C65 C66 1.330(8) . ?
C66 C67 1.378(8) . ?
C67 C68 1.380(8) . ?
C69 C74 1.393(7) . ?
C69 C70 1.399(7) . ?
C70 C71 1.395(8) . ?
C71 C72 1.352(8) . ?
C72 C73 1.381(8) . ?
C73 C74 1.381(8) . ?
C75 C80 1.364(7) . ?
C75 C76 1.404(7) . ?
C76 C77 1.389(7) . ?
C77 C78 1.395(8) . ?
C78 C79 1.363(8) . ?
C79 C80 1.395(7) . ?
C81 C82 1.365(15) . ?
C81 C81 1.36(3) 2_554 ?
C82 C83 1.402(16) . ?
C83 C83 1.20(3) 2_554 ?
