#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:31:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179144 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/05/4310549.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_4310549
loop_
_publ_author_name
'Gregory M. Ferrence'
'Eugenio Simón-Manso'
'Brian K. Breedlove'
'Leah Meeuwenberg'
'Clifford P. Kubiak'
_publ_section_title
;
 Structural, Spectroscopic, and Electrochemical Studies of the Complexes
 [Ni2(μ-CNR)(CNR)2(μ-dppm)2]n+ (n= 0, 1, 2): Unusual Examples of
 Nickel(0)-Nickel(I) and Nickel(0)-Nickel(II) Mixed Valency
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1071
_journal_page_last               1081
_journal_paper_doi               10.1021/ic035021j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C81 H79 F12 N3 Ni2 O P6'
_chemical_formula_weight         1630.71
_chemical_name_common
'[Ni2(m-dppm)2(m-CN-Xylyl)(m-CN-Xylyl)2](PF6)2xTHF'
_chemical_name_systematic
; 
(μ₂-Xylylisocianide)bis(Xylylisocianide) 
(bis(μ₂-bis(diphenylphosphino) 
methane)-di-nickel bis(hexaflurophosphate) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.956(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8173(16)
_cell_length_b                   23.585(3)
_cell_length_c                   23.519(3)
_cell_measurement_temperature    100(2)
_cell_volume                     7524.7(16)
_computing_cell_refinement       'SAINT PLUS'
_computing_data_collection       'SAINT PLUS'
_computing_data_reduction        'SAINT PLUS'
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0983
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43737
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.9155
_exptl_absorpt_correction_T_min  0.8922
_exptl_absorpt_correction_type   empiric
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'deep brown'
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3372
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.498
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.00000(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         9838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          5.321
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1165P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                7196
_reflns_number_total             9838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035021jsi20030902_015739_5.cif
_cod_data_source_block           8(2+)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '-173(2)' was changed to
'100(2)' - it was converted from degrees Celsius(C) to
Kelvins(K).

'_diffrn_ambient_temperature' value '-173(2)' was
changed to '100(2)' - it was converted from degrees Celsius(C) to
Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        7524.7(15)
_cod_database_code               4310549
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ni1 Ni 0.07796(5) 0.19206(3) 0.24577(3) 0.0183(2) Uani 1 1 d . . .
Ni2 Ni 0.23910(5) 0.20184(3) 0.31271(3) 0.0176(2) Uani 1 1 d . . .
P2 P 0.18920(10) 0.20886(6) 0.39738(6) 0.0184(4) Uani 1 1 d . . .
P1 P 0.00532(10) 0.17829(6) 0.32254(6) 0.0186(4) Uani 1 1 d . . .
P3 P 0.14204(10) 0.22726(6) 0.17171(6) 0.0189(4) Uani 1 1 d . . .
P4 P 0.26161(10) 0.28405(6) 0.26971(6) 0.0186(4) Uani 1 1 d . . .
P5 P 0.62199(12) 0.88819(7) 0.09379(7) 0.0329(4) Uani 1 1 d . . .
F3 F 0.5260(2) 0.85539(15) 0.10462(16) 0.0437(10) Uani 1 1 d . . .
F2 F 0.6689(3) 0.88179(16) 0.16141(15) 0.0432(10) Uani 1 1 d . . .
F5 F 0.6698(3) 0.82951(16) 0.08111(16) 0.0482(10) Uani 1 1 d . . .
F1 F 0.7190(2) 0.92047(16) 0.08465(16) 0.0454(10) Uani 1 1 d . . .
C46 C 0.2476(4) 0.2657(2) 0.4445(2) 0.0187(13) Uani 1 1 d . . .
C25 C 0.6175(4) 0.1938(3) 0.4166(2) 0.0270(14) Uani 1 1 d . . .
F6 F 0.5738(3) 0.94674(15) 0.10718(16) 0.0449(10) Uani 1 1 d . . .
C49 C 0.3564(4) 0.3537(3) 0.5038(2) 0.0264(14) Uani 1 1 d . . .
H49 H 0.3940 0.3841 0.5234 0.032 Uiso 1 1 calc R . .
C33 C -0.1970(4) 0.1531(3) 0.2973(2) 0.0251(14) Uani 1 1 d . . .
H33 H -0.1771 0.1145 0.2999 0.030 Uiso 1 1 calc R . .
C17 C -0.2803(4) 0.1782(3) 0.1222(2) 0.0288(15) Uani 1 1 d . . .
C59 C 0.2405(4) 0.1836(3) 0.0870(3) 0.0310(15) Uani 1 1 d . . .
H31 H 0.2826 0.2156 0.0947 0.037 Uiso 1 1 calc R . .
F4 F 0.5757(3) 0.89531(18) 0.02724(15) 0.0551(11) Uani 1 1 d . . .
N2 N -0.1127(3) 0.1578(2) 0.1690(2) 0.0245(11) Uani 1 1 d . . .
C75 C 0.4479(4) 0.3305(2) 0.2589(3) 0.0251(14) Uani 1 1 d . . .
H75 H 0.4375 0.3150 0.2209 0.030 Uiso 1 1 calc R . .
N3 N 0.4506(4) 0.17645(19) 0.36758(19) 0.0226(11) Uani 1 1 d . . .
C45 C 0.2342(4) 0.0955(2) 0.4240(2) 0.0242(14) Uani 1 1 d . . .
H45 H 0.2517 0.0939 0.3868 0.029 Uiso 1 1 calc R . .
C9 C 0.3813(4) 0.0752(2) 0.1834(2) 0.0240(14) Uani 1 1 d . . .
C20 C 0.5432(4) 0.1551(2) 0.3948(2) 0.0198(13) Uani 1 1 d . . .
C57 C -0.0186(4) 0.3019(2) 0.1463(2) 0.0227(13) Uani 1 1 d . . .
H57 H -0.0400 0.2856 0.1788 0.027 Uiso 1 1 calc R . .
N1 N 0.2561(3) 0.1027(2) 0.23657(19) 0.0211(11) Uani 1 1 d . . .
C35 C -0.0227(4) 0.0950(2) 0.4029(2) 0.0221(13) Uani 1 1 d . . .
H35 H -0.0400 0.1252 0.4257 0.027 Uiso 1 1 calc R . .
C31 C -0.3252(4) 0.2220(3) 0.2801(3) 0.0340(16) Uani 1 1 d . . .
H31A H -0.3932 0.2313 0.2704 0.041 Uiso 1 1 calc R . .
C69 C 0.0937(4) 0.3472(2) 0.2815(2) 0.0242(14) Uani 1 1 d . . .
H69 H 0.0810 0.3180 0.3069 0.029 Uiso 1 1 calc R . .
C80 C 0.0560(4) 0.2215(2) 0.3860(2) 0.0181(12) Uani 1 1 d . . .
H80A H 0.0290 0.2094 0.4202 0.022 Uiso 1 1 calc R . .
H80B H 0.0407 0.2621 0.3785 0.022 Uiso 1 1 calc R . .
C70 C 0.3778(4) 0.3213(2) 0.2941(2) 0.0206(13) Uani 1 1 d . . .
C53 C 0.0972(4) 0.3070(2) 0.0820(2) 0.0226(13) Uani 1 1 d . . .
H53 H 0.1554 0.2941 0.0702 0.027 Uiso 1 1 calc R . .
C28 C -0.1262(4) 0.1953(2) 0.3078(2) 0.0198(13) Uani 1 1 d . . .
C11 C 0.4413(4) 0.1274(3) 0.2011(3) 0.0318(15) Uani 1 1 d . . .
H11A H 0.4131 0.1594 0.1769 0.048 Uiso 1 1 calc R . .
H11B H 0.5093 0.1210 0.1962 0.048 Uiso 1 1 calc R . .
H11C H 0.4407 0.1359 0.2418 0.048 Uiso 1 1 calc R . .
C12 C -0.2041(4) 0.1391(3) 0.1368(2) 0.0252(14) Uani 1 1 d . . .
C21 C 0.5541(4) 0.0968(3) 0.3988(2) 0.0246(14) Uani 1 1 d . . .
C47 C 0.3427(4) 0.2560(2) 0.4756(2) 0.0222(13) Uani 1 1 d . . .
H47 H 0.3705 0.2191 0.4765 0.027 Uiso 1 1 calc R . .
C18 C -0.2650(5) 0.2402(3) 0.1363(3) 0.0396(17) Uani 1 1 d . . .
H18A H -0.2292 0.2578 0.1087 0.059 Uiso 1 1 calc R . .
H18B H -0.2267 0.2444 0.1756 0.059 Uiso 1 1 calc R . .
H18C H -0.3291 0.2588 0.1337 0.059 Uiso 1 1 calc R . .
C58 C 0.1637(4) 0.1758(2) 0.1178(2) 0.0194(13) Uani 1 1 d . . .
C64 C 0.1764(4) 0.3437(2) 0.2568(2) 0.0201(13) Uani 1 1 d . . .
C40 C 0.2055(4) 0.1466(2) 0.4445(2) 0.0203(13) Uani 1 1 d . . .
C71 C 0.3967(4) 0.3433(2) 0.3502(2) 0.0240(14) Uani 1 1 d . . .
H71 H 0.3507 0.3371 0.3749 0.029 Uiso 1 1 calc R . .
C62 C 0.1189(4) 0.0897(3) 0.0641(3) 0.0326(15) Uani 1 1 d . . .
H62 H 0.0768 0.0577 0.0560 0.039 Uiso 1 1 calc R . .
C4 C 0.2920(4) 0.0630(2) 0.2002(2) 0.0218(13) Uani 1 1 d . . .
C1 C 0.2339(4) 0.1408(2) 0.2633(2) 0.0187(13) Uani 1 1 d . . .
C51 C 0.2074(4) 0.3195(2) 0.4444(2) 0.0248(14) Uani 1 1 d . . .
H51 H 0.1424 0.3265 0.4239 0.030 Uiso 1 1 calc R . .
C73 C 0.5490(4) 0.3827(2) 0.3349(3) 0.0307(15) Uani 1 1 d . . .
H73 H 0.6078 0.4032 0.3490 0.037 Uiso 1 1 calc R . .
C81 C 0.2616(4) 0.2612(2) 0.1951(2) 0.0204(13) Uani 1 1 d . . .
H81A H 0.2690 0.2941 0.1701 0.024 Uiso 1 1 calc R . .
H81B H 0.3158 0.2341 0.1938 0.024 Uiso 1 1 calc R . .
C29 C -0.1562(4) 0.2513(3) 0.3047(2) 0.0286(15) Uani 1 1 d . . .
H29 H -0.1089 0.2810 0.3120 0.034 Uiso 1 1 calc R . .
C3 C 0.3699(5) 0.1889(2) 0.3467(2) 0.0216(13) Uani 1 1 d . . .
C52 C 0.0673(4) 0.2825(2) 0.1308(2) 0.0222(13) Uani 1 1 d . . .
C39 C 0.0308(4) 0.0612(2) 0.3169(2) 0.0247(14) Uani 1 1 d . . .
H39 H 0.0504 0.0683 0.2810 0.030 Uiso 1 1 calc R . .
C74 C 0.5315(4) 0.3617(2) 0.2790(3) 0.0283(15) Uani 1 1 d . . .
H74 H 0.5773 0.3688 0.2545 0.034 Uiso 1 1 calc R . .
C48 C 0.3964(4) 0.2999(3) 0.5052(2) 0.0253(14) Uani 1 1 d . . .
H48 H 0.4610 0.2931 0.5265 0.030 Uiso 1 1 calc R . .
C63 C 0.1038(4) 0.1288(3) 0.1058(2) 0.0291(15) Uani 1 1 d . . .
H63 H 0.0516 0.1232 0.1262 0.035 Uiso 1 1 calc R . .
C22 C 0.6443(4) 0.0769(3) 0.4276(3) 0.0359(16) Uani 1 1 d . . .
H22 H 0.6544 0.0372 0.4325 0.043 Uiso 1 1 calc R . .
C32 C -0.2955(4) 0.1660(3) 0.2833(2) 0.0319(15) Uani 1 1 d . . .
H32 H -0.3431 0.1365 0.2759 0.038 Uiso 1 1 calc R . .
C44 C 0.2376(4) 0.0467(3) 0.4573(3) 0.0313(15) Uani 1 1 d . . .
H44 H 0.2568 0.0115 0.4430 0.038 Uiso 1 1 calc R . .
C34 C 0.0061(4) 0.1064(2) 0.3490(2) 0.0203(13) Uani 1 1 d . . .
C56 C -0.0740(4) 0.3448(2) 0.1151(3) 0.0272(14) Uani 1 1 d . . .
H56 H -0.1326 0.3579 0.1264 0.033 Uiso 1 1 calc R . .
C68 C 0.0294(4) 0.3919(2) 0.2702(2) 0.0248(14) Uani 1 1 d . . .
H68 H -0.0264 0.3939 0.2883 0.030 Uiso 1 1 calc R . .
C16 C -0.3687(4) 0.1580(3) 0.0914(2) 0.0355(17) Uani 1 1 d . . .
H16 H -0.4223 0.1834 0.0802 0.043 Uiso 1 1 calc R . .
C19 C -0.1272(5) 0.0417(3) 0.1366(3) 0.0424(18) Uani 1 1 d . . .
H19A H -0.1498 0.0029 0.1265 0.064 Uiso 1 1 calc R . .
H19B H -0.0999 0.0437 0.1782 0.064 Uiso 1 1 calc R . .
H19C H -0.0762 0.0521 0.1147 0.064 Uiso 1 1 calc R . .
C13 C -0.2119(4) 0.0815(3) 0.1221(2) 0.0319(16) Uani 1 1 d . . .
C55 C -0.0436(4) 0.3683(2) 0.0676(2) 0.0271(14) Uani 1 1 d . . .
H55 H -0.0816 0.3973 0.0459 0.033 Uiso 1 1 calc R . .
C50 C 0.2618(4) 0.3633(2) 0.4741(2) 0.0243(14) Uani 1 1 d . . .
H50 H 0.2338 0.4001 0.4739 0.029 Uiso 1 1 calc R . .
C5 C 0.2379(4) 0.0143(2) 0.1842(2) 0.0257(14) Uani 1 1 d . . .
C36 C -0.0253(4) 0.0400(3) 0.4216(3) 0.0297(15) Uani 1 1 d . . .
H36 H -0.0443 0.0326 0.4576 0.036 Uiso 1 1 calc R . .
C38 C 0.0273(4) 0.0061(3) 0.3361(3) 0.0313(15) Uani 1 1 d . . .
H38 H 0.0440 -0.0243 0.3134 0.038 Uiso 1 1 calc R . .
C30 C -0.2554(4) 0.2639(3) 0.2909(3) 0.0371(17) Uani 1 1 d . . .
H30 H -0.2757 0.3024 0.2889 0.045 Uiso 1 1 calc R . .
C23 C 0.7202(5) 0.1139(3) 0.4494(3) 0.0385(17) Uani 1 1 d . . .
H23 H 0.7821 0.0995 0.4685 0.046 Uiso 1 1 calc R . .
C54 C 0.0418(4) 0.3496(2) 0.0517(2) 0.0296(15) Uani 1 1 d . . .
H54 H 0.0628 0.3663 0.0193 0.036 Uiso 1 1 calc R . .
C66 C 0.1287(4) 0.4318(2) 0.2076(2) 0.0249(14) Uani 1 1 d . . .
H66 H 0.1408 0.4611 0.1821 0.030 Uiso 1 1 calc R . .
C10 C 0.1458(4) 0.0020(3) 0.2062(3) 0.0368(16) Uani 1 1 d . . .
H10A H 0.1597 0.0030 0.2486 0.055 Uiso 1 1 calc R . .
H10B H 0.1213 -0.0357 0.1931 0.055 Uiso 1 1 calc R . .
H10C H 0.0958 0.0305 0.1914 0.055 Uiso 1 1 calc R . .
C15 C -0.3803(5) 0.1016(3) 0.0770(3) 0.0391(17) Uani 1 1 d . . .
H15 H -0.4422 0.0883 0.0567 0.047 Uiso 1 1 calc R . .
C61 C 0.1945(5) 0.0974(3) 0.0347(3) 0.0361(16) Uani 1 1 d . . .
H61 H 0.2057 0.0702 0.0068 0.043 Uiso 1 1 calc R . .
C27 C 0.4728(4) 0.0570(3) 0.3737(3) 0.0379(17) Uani 1 1 d . . .
H27A H 0.4957 0.0178 0.3805 0.057 Uiso 1 1 calc R . .
H27B H 0.4535 0.0637 0.3320 0.057 Uiso 1 1 calc R . .
H27C H 0.4160 0.0634 0.3923 0.057 Uiso 1 1 calc R . .
C65 C 0.1938(4) 0.3877(2) 0.2191(2) 0.0244(14) Uani 1 1 d . . .
H65 H 0.2506 0.3867 0.2018 0.029 Uiso 1 1 calc R . .
C7 C 0.3603(4) -0.0127(3) 0.1289(2) 0.0281(14) Uani 1 1 d . . .
H7 H 0.3837 -0.0389 0.1039 0.034 Uiso 1 1 calc R . .
C67 C 0.0461(4) 0.4344(3) 0.2321(2) 0.0277(14) Uani 1 1 d . . .
H67 H 0.0008 0.4649 0.2232 0.033 Uiso 1 1 calc R . .
C8 C 0.4137(4) 0.0357(3) 0.1464(2) 0.0275(14) Uani 1 1 d . . .
H8 H 0.4736 0.0424 0.1332 0.033 Uiso 1 1 calc R . .
C41 C 0.1828(4) 0.1499(3) 0.5000(2) 0.0240(14) Uani 1 1 d . . .
H41 H 0.1659 0.1852 0.5150 0.029 Uiso 1 1 calc R . .
C37 C -0.0008(4) -0.0049(3) 0.3890(3) 0.0327(15) Uani 1 1 d . . .
H37 H -0.0031 -0.0427 0.4025 0.039 Uiso 1 1 calc R . .
C60 C 0.2546(5) 0.1444(3) 0.0455(3) 0.0384(17) Uani 1 1 d . . .
H60 H 0.3059 0.1500 0.0244 0.046 Uiso 1 1 calc R . .
C72 C 0.4809(4) 0.3739(2) 0.3703(3) 0.0280(14) Uani 1 1 d . . .
H72 H 0.4925 0.3890 0.4085 0.034 Uiso 1 1 calc R . .
C26 C 0.6007(4) 0.2560(3) 0.4115(3) 0.0356(16) Uani 1 1 d . . .
H26A H 0.5596 0.2680 0.4390 0.053 Uiso 1 1 calc R . .
H26B H 0.5673 0.2653 0.3720 0.053 Uiso 1 1 calc R . .
H26C H 0.6642 0.2758 0.4202 0.053 Uiso 1 1 calc R . .
C2 C -0.0387(4) 0.1717(2) 0.1978(2) 0.0217(13) Uani 1 1 d . . .
C42 C 0.1855(4) 0.1008(3) 0.5326(3) 0.0320(15) Uani 1 1 d . . .
H42 H 0.1682 0.1025 0.5698 0.038 Uiso 1 1 calc R . .
C24 C 0.7062(4) 0.1711(3) 0.4434(3) 0.0323(15) Uani 1 1 d . . .
H24 H 0.7592 0.1958 0.4582 0.039 Uiso 1 1 calc R . .
C6 C 0.2728(4) -0.0235(3) 0.1475(3) 0.0281(15) Uani 1 1 d . . .
H6 H 0.2364 -0.0569 0.1351 0.034 Uiso 1 1 calc R . .
C14 C -0.3033(5) 0.0640(3) 0.0916(3) 0.0361(16) Uani 1 1 d . . .
H14 H -0.3127 0.0254 0.0805 0.043 Uiso 1 1 calc R . .
C43 C 0.2126(4) 0.0499(3) 0.5121(3) 0.0322(16) Uani 1 1 d . . .
H43 H 0.2143 0.0168 0.5352 0.039 Uiso 1 1 calc R . .
P6 P 0.94895(12) 0.17983(8) 0.58415(7) 0.0347(4) Uani 1 1 d . . .
F8 F 0.9568(3) 0.22988(15) 0.63126(15) 0.0403(9) Uani 1 1 d . . .
F10 F 0.9403(3) 0.13009(16) 0.53702(15) 0.0441(10) Uani 1 1 d . . .
F7 F 1.0443(3) 0.15132(17) 0.62022(17) 0.0611(12) Uani 1 1 d . . .
F11 F 0.8843(4) 0.1427(2) 0.6200(2) 0.0821(16) Uani 1 1 d . . .
F12 F 1.0121(4) 0.21575(18) 0.54851(19) 0.0694(14) Uani 1 1 d . . .
F9 F 0.8518(3) 0.2071(2) 0.5509(2) 0.0892(18) Uani 1 1 d . . .
O1 O 0.6544(3) 1.02130(19) 0.29140(18) 0.0417(12) Uani 1 1 d . . .
C79 C 0.6825(5) 1.0139(3) 0.2358(3) 0.0416(18) Uani 1 1 d . . .
H79A H 0.6967 1.0511 0.2196 0.050 Uiso 1 1 calc R . .
H79B H 0.6286 0.9954 0.2083 0.050 Uiso 1 1 calc R . .
C76 C 0.7094(5) 0.9818(3) 0.3311(3) 0.0398(17) Uani 1 1 d . . .
H76A H 0.6654 0.9617 0.3530 0.048 Uiso 1 1 calc R . .
H76B H 0.7612 1.0017 0.3588 0.048 Uiso 1 1 calc R . .
C77 C 0.7549(5) 0.9407(3) 0.2950(3) 0.0424(18) Uani 1 1 d . . .
H77A H 0.7093 0.9092 0.2810 0.051 Uiso 1 1 calc R . .
H77B H 0.8173 0.9250 0.3170 0.051 Uiso 1 1 calc R . .
C78 C 0.7730(5) 0.9773(3) 0.2456(3) 0.0460(19) Uani 1 1 d . . .
H78A H 0.8338 1.0002 0.2566 0.055 Uiso 1 1 calc R . .
H78B H 0.7774 0.9543 0.2110 0.055 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C2 Ni1 P1 88.99(17) . . ?
C2 Ni1 P3 92.78(17) . . ?
P1 Ni1 P3 166.60(6) . . ?
C2 Ni1 C1 128.0(2) . . ?
P1 Ni1 C1 107.91(13) . . ?
P3 Ni1 C1 81.34(13) . . ?
C2 Ni1 Ni2 170.29(18) . . ?
P1 Ni1 Ni2 89.29(4) . . ?
P3 Ni1 Ni2 91.10(5) . . ?
C1 Ni1 Ni2 44.01(13) . . ?
C1 Ni2 C3 93.5(2) . . ?
C1 Ni2 P2 129.64(17) . . ?
C3 Ni2 P2 93.90(17) . . ?
C1 Ni2 P4 112.63(17) . . ?
C3 Ni2 P4 97.44(17) . . ?
P2 Ni2 P4 115.59(6) . . ?
C1 Ni2 Ni1 66.70(16) . . ?
C3 Ni2 Ni1 160.13(17) . . ?
P2 Ni2 Ni1 100.41(5) . . ?
P4 Ni2 Ni1 88.79(4) . . ?
C46 P2 C40 103.4(2) . . ?
C46 P2 C80 106.6(2) . . ?
C40 P2 C80 102.9(2) . . ?
C46 P2 Ni2 114.80(18) . . ?
C40 P2 Ni2 117.21(19) . . ?
C80 P2 Ni2 110.72(18) . . ?
C34 P1 C28 102.3(2) . . ?
C34 P1 C80 105.4(2) . . ?
C28 P1 C80 104.1(2) . . ?
C34 P1 Ni1 115.95(18) . . ?
C28 P1 Ni1 113.24(17) . . ?
C80 P1 Ni1 114.47(18) . . ?
C52 P3 C58 105.1(2) . . ?
C52 P3 C81 103.6(3) . . ?
C58 P3 C81 104.1(2) . . ?
C52 P3 Ni1 113.91(19) . . ?
C58 P3 Ni1 115.64(18) . . ?
C81 P3 Ni1 113.25(18) . . ?
C64 P4 C70 100.6(2) . . ?
C64 P4 C81 100.7(2) . . ?
C70 P4 C81 106.4(2) . . ?
C64 P4 Ni2 127.12(19) . . ?
C70 P4 Ni2 117.70(18) . . ?
C81 P4 Ni2 101.71(19) . . ?
F4 P5 F5 90.6(2) . . ?
F4 P5 F6 89.9(2) . . ?
F5 P5 F6 179.3(2) . . ?
F4 P5 F1 90.5(2) . . ?
F5 P5 F1 90.0(2) . . ?
F6 P5 F1 90.4(2) . . ?
F4 P5 F3 91.0(2) . . ?
F5 P5 F3 89.7(2) . . ?
F6 P5 F3 89.9(2) . . ?
F1 P5 F3 178.5(2) . . ?
F4 P5 F2 179.3(2) . . ?
F5 P5 F2 90.0(2) . . ?
F6 P5 F2 89.5(2) . . ?
F1 P5 F2 89.2(2) . . ?
F3 P5 F2 89.3(2) . . ?
C51 C46 C47 119.1(5) . . ?
C51 C46 P2 122.8(4) . . ?
C47 C46 P2 117.5(4) . . ?
C24 C25 C20 116.2(6) . . ?
C24 C25 C26 122.2(5) . . ?
C20 C25 C26 121.6(5) . . ?
C50 C49 C48 119.8(5) . . ?
C32 C33 C28 121.2(6) . . ?
C16 C17 C12 116.9(6) . . ?
C16 C17 C18 121.6(6) . . ?
C12 C17 C18 121.4(5) . . ?
C60 C59 C58 119.8(6) . . ?
C2 N2 C12 176.6(5) . . ?
C74 C75 C70 120.4(6) . . ?
C3 N3 C20 173.0(6) . . ?
C40 C45 C44 120.5(5) . . ?
C4 C9 C8 116.2(5) . . ?
C4 C9 C11 124.2(5) . . ?
C8 C9 C11 119.5(5) . . ?
C21 C20 C25 124.2(5) . . ?
C21 C20 N3 117.6(5) . . ?
C25 C20 N3 118.3(5) . . ?
C52 C57 C56 120.9(5) . . ?
C1 N1 C4 170.9(5) . . ?
C36 C35 C34 119.5(5) . . ?
C30 C31 C32 119.2(6) . . ?
C68 C69 C64 121.6(5) . . ?
P1 C80 P2 104.2(3) . . ?
C71 C70 C75 118.2(5) . . ?
C71 C70 P4 118.2(4) . . ?
C75 C70 P4 123.6(4) . . ?
C54 C53 C52 119.9(5) . . ?
C29 C28 C33 118.9(5) . . ?
C29 C28 P1 119.9(4) . . ?
C33 C28 P1 121.2(4) . . ?
C17 C12 C13 124.2(5) . . ?
C17 C12 N2 118.8(5) . . ?
C13 C12 N2 117.0(5) . . ?
C22 C21 C20 116.5(5) . . ?
C22 C21 C27 121.3(6) . . ?
C20 C21 C27 122.2(5) . . ?
C48 C47 C46 120.2(5) . . ?
C63 C58 C59 118.8(5) . . ?
C63 C58 P3 120.4(4) . . ?
C59 C58 P3 120.7(4) . . ?
C69 C64 C65 118.1(5) . . ?
C69 C64 P4 122.6(4) . . ?
C65 C64 P4 119.3(4) . . ?
C45 C40 C41 120.2(5) . . ?
C45 C40 P2 119.9(4) . . ?
C41 C40 P2 119.7(4) . . ?
C72 C71 C70 121.0(5) . . ?
C61 C62 C63 119.9(6) . . ?
C5 C4 C9 123.7(5) . . ?
C5 C4 N1 118.7(5) . . ?
C9 C4 N1 117.6(5) . . ?
N1 C1 Ni2 162.8(5) . . ?
N1 C1 Ni1 127.1(4) . . ?
Ni2 C1 Ni1 69.29(18) . . ?
C50 C51 C46 120.2(5) . . ?
C74 C73 C72 120.1(5) . . ?
P3 C81 P4 104.6(3) . . ?
C30 C29 C28 119.5(6) . . ?
N3 C3 Ni2 174.8(5) . . ?
C57 C52 C53 118.5(5) . . ?
C57 C52 P3 121.6(4) . . ?
C53 C52 P3 119.8(4) . . ?
C38 C39 C34 121.2(5) . . ?
C75 C74 C73 120.3(5) . . ?
C47 C48 C49 120.2(5) . . ?
C58 C63 C62 120.8(5) . . ?
C21 C22 C23 121.1(6) . . ?
C33 C32 C31 119.7(6) . . ?
C45 C44 C43 119.1(6) . . ?
C39 C34 C35 118.6(5) . . ?
C39 C34 P1 121.4(4) . . ?
C35 C34 P1 120.0(4) . . ?
C55 C56 C57 119.8(5) . . ?
C69 C68 C67 119.9(5) . . ?
C15 C16 C17 120.8(6) . . ?
C14 C13 C12 115.8(6) . . ?
C14 C13 C19 121.8(6) . . ?
C12 C13 C19 122.4(5) . . ?
C54 C55 C56 119.9(5) . . ?
C49 C50 C51 120.4(6) . . ?
C4 C5 C6 118.0(5) . . ?
C4 C5 C10 121.3(5) . . ?
C6 C5 C10 120.8(5) . . ?
C35 C36 C37 121.3(6) . . ?
C39 C38 C37 120.0(6) . . ?
C31 C30 C29 121.5(6) . . ?
C24 C23 C22 120.1(6) . . ?
C55 C54 C53 120.9(6) . . ?
C65 C66 C67 121.2(6) . . ?
C14 C15 C16 120.9(6) . . ?
C62 C61 C60 120.2(6) . . ?
C66 C65 C64 119.9(5) . . ?
C8 C7 C6 120.5(6) . . ?
C66 C67 C68 119.3(5) . . ?
C7 C8 C9 121.3(5) . . ?
C42 C41 C40 118.8(6) . . ?
C36 C37 C38 119.3(6) . . ?
C61 C60 C59 120.4(6) . . ?
C71 C72 C73 119.9(6) . . ?
N2 C2 Ni1 177.8(5) . . ?
C43 C42 C41 121.2(6) . . ?
C23 C24 C25 121.9(6) . . ?
C7 C6 C5 120.4(6) . . ?
C15 C14 C13 121.4(6) . . ?
C42 C43 C44 120.2(6) . . ?
F9 P6 F12 91.3(3) . . ?
F9 P6 F7 177.1(3) . . ?
F12 P6 F7 91.4(3) . . ?
F9 P6 F11 88.6(3) . . ?
F12 P6 F11 179.4(3) . . ?
F7 P6 F11 88.7(3) . . ?
F9 P6 F10 90.6(2) . . ?
F12 P6 F10 90.1(2) . . ?
F7 P6 F10 90.3(2) . . ?
F11 P6 F10 89.3(2) . . ?
F9 P6 F8 89.0(2) . . ?
F12 P6 F8 90.0(2) . . ?
F7 P6 F8 90.1(2) . . ?
F11 P6 F8 90.6(2) . . ?
F10 P6 F8 179.6(2) . . ?
C76 O1 C79 108.1(5) . . ?
O1 C79 C78 106.8(5) . . ?
O1 C76 C77 106.2(5) . . ?
C76 C77 C78 102.4(6) . . ?
C79 C78 C77 101.1(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
Ni1 C2 1.847(6) . ?
Ni1 P1 2.2497(16) . ?
Ni1 P3 2.2568(16) . ?
Ni1 C1 2.436(5) . ?
Ni1 Ni2 2.4813(10) . ?
Ni2 C1 1.843(6) . ?
Ni2 C3 1.857(6) . ?
Ni2 P2 2.2339(16) . ?
Ni2 P4 2.2356(16) . ?
P2 C46 1.825(5) . ?
P2 C40 1.828(5) . ?
P2 C80 1.834(5) . ?
P1 C34 1.806(6) . ?
P1 C28 1.828(5) . ?
P1 C80 1.833(5) . ?
P3 C52 1.821(6) . ?
P3 C58 1.822(5) . ?
P3 C81 1.824(5) . ?
P4 C64 1.822(6) . ?
P4 C70 1.823(6) . ?
P4 C81 1.837(5) . ?
P5 F4 1.583(4) . ?
P5 F5 1.586(4) . ?
P5 F6 1.590(4) . ?
P5 F1 1.592(4) . ?
P5 F3 1.598(4) . ?
P5 F2 1.606(4) . ?
C46 C51 1.387(8) . ?
C46 C47 1.396(7) . ?
C25 C24 1.377(8) . ?
C25 C20 1.396(8) . ?
C25 C26 1.487(8) . ?
C49 C50 1.379(8) . ?
C49 C48 1.382(8) . ?
C33 C32 1.372(8) . ?
C33 C28 1.386(8) . ?
C17 C16 1.381(8) . ?
C17 C12 1.392(8) . ?
C17 C18 1.506(9) . ?
C59 C60 1.383(8) . ?
C59 C58 1.406(8) . ?
N2 C2 1.160(7) . ?
N2 C12 1.415(7) . ?
C75 C74 1.375(8) . ?
C75 C70 1.407(8) . ?
N3 C3 1.167(7) . ?
N3 C20 1.411(7) . ?
C45 C40 1.382(8) . ?
C45 C44 1.389(8) . ?
C9 C4 1.396(8) . ?
C9 C8 1.404(8) . ?
C9 C11 1.497(8) . ?
C20 C21 1.384(8) . ?
C57 C52 1.385(8) . ?
C57 C56 1.391(8) . ?
N1 C1 1.170(7) . ?
N1 C4 1.421(7) . ?
C35 C36 1.371(8) . ?
C35 C34 1.425(8) . ?
C31 C30 1.371(9) . ?
C31 C32 1.381(9) . ?
C69 C68 1.372(8) . ?
C69 C64 1.379(8) . ?
C70 C71 1.396(8) . ?
C53 C54 1.377(8) . ?
C53 C52 1.413(8) . ?
C28 C29 1.382(8) . ?
C12 C13 1.400(9) . ?
C21 C22 1.383(8) . ?
C21 C27 1.496(8) . ?
C47 C48 1.382(8) . ?
C58 C63 1.378(8) . ?
C64 C65 1.417(8) . ?
C40 C41 1.402(8) . ?
C71 C72 1.374(8) . ?
C62 C61 1.370(8) . ?
C62 C63 1.390(8) . ?
C4 C5 1.384(8) . ?
C51 C50 1.384(8) . ?
C73 C74 1.381(8) . ?
C73 C72 1.386(8) . ?
C29 C30 1.378(8) . ?
C39 C38 1.379(8) . ?
C39 C34 1.385(8) . ?
C22 C23 1.386(9) . ?
C44 C43 1.400(9) . ?
C56 C55 1.383(8) . ?
C68 C67 1.392(8) . ?
C16 C15 1.376(9) . ?
C19 C13 1.490(9) . ?
C13 C14 1.391(8) . ?
C55 C54 1.376(8) . ?
C5 C6 1.388(8) . ?
C5 C10 1.491(8) . ?
C36 C37 1.387(8) . ?
C38 C37 1.394(9) . ?
C23 C24 1.364(9) . ?
C66 C65 1.367(8) . ?
C66 C67 1.375(8) . ?
C15 C14 1.376(9) . ?
C61 C60 1.380(9) . ?
C7 C8 1.379(8) . ?
C7 C6 1.386(8) . ?
C41 C42 1.384(8) . ?
C42 C43 1.372(8) . ?
P6 F9 1.558(5) . ?
P6 F12 1.568(4) . ?
P6 F7 1.576(4) . ?
P6 F11 1.600(4) . ?
P6 F10 1.603(4) . ?
P6 F8 1.608(4) . ?
O1 C76 1.430(7) . ?
O1 C79 1.444(7) . ?
C79 C78 1.501(9) . ?
C76 C77 1.502(9) . ?
C77 C78 1.504(9) . ?
