#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:31:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179144 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/05/4310547.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_4310547
loop_
_publ_author_name
'Gregory M. Ferrence'
'Eugenio Simón-Manso'
'Brian K. Breedlove'
'Leah Meeuwenberg'
'Clifford P. Kubiak'
_publ_contact_author_address
; 
9500 gilman drive 
La Jolla CA 92093-0358 
USA 
;
_publ_contact_author_email       ckubiak@ucsd.edu
_publ_contact_author_name        '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            'C66 H74 Cl2 F12 N3 Ni2 P6'
_chemical_formula_weight         1511.42
_chemical_name_common            Ni2(m-dppm)2(m-CNterBu)(CNterBu)2(PF6)2
_chemical_name_systematic
; 
(μ₂-terbutylisocianide)bis(terbutylisocianide) 
(bis(μ₂-bis(diphenylphosphino) 
methane)-di-nickel bis(hexafluorophosphate) 
;
_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                 102.58(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.050(10)
_cell_length_b                   16.340(10)
_cell_length_c                   40.280(30)
_cell_measurement_temperature    186(2)
_cell_volume                     14164(15)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      186(2)
_diffrn_measurement_device       'Siemens 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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            12114
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.56
_diffrn_standards_interval_count 197
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.8203
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             6232
_exptl_crystal_size_max          2.00
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         11938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_obs          0.0601
_refine_ls_shift/esd_max         1.097
_refine_ls_shift/esd_mean        0.080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0611P)²+90.8432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1679
_refine_ls_wR_factor_obs         0.1417
_reflns_number_observed          9380
_reflns_number_total             11948
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic035021jsi20030902_015739_3.cif
_cod_data_source_block           6(2+)
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+90.8432P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+90.8432P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        14164.4(151)
_cod_database_code               4310547
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 0.21703(2) 0.65799(3) 0.110746(14) 0.02039(14) Uani 1 d . .
Ni2 Ni 0.17736(3) 0.56228(4) 0.145680(14) 0.0250(2) Uani 1 d . .
P1 P 0.15787(5) 0.66411(7) 0.05818(3) 0.0215(2) Uani 1 d . .
P2 P 0.09109(5) 0.56476(7) 0.10458(3) 0.0227(3) Uani 1 d . .
P3 P 0.26582(5) 0.58169(7) 0.18451(3) 0.0224(3) Uani 1 d . .
P4 P 0.31206(5) 0.70196(7) 0.13539(3) 0.0214(2) Uani 1 d . .
C12P C 0.0998(2) 0.5837(3) 0.06075(11) 0.0229(9) Uani 1 d . .
H12A H 0.0591(2) 0.6003(3) 0.04663(11) 0.027 Uiso 1 calc R .
H12B H 0.1124(2) 0.5322(3) 0.05121(11) 0.027 Uiso 1 calc R .
C34P C 0.3156(2) 0.6700(3) 0.17987(11) 0.0225(9) Uani 1 d . .
H34A H 0.3592(2) 0.6561(3) 0.19057(11) 0.027 Uiso 1 calc R .
H34B H 0.3034(2) 0.7170(3) 0.19248(11) 0.027 Uiso 1 calc R .
N1 N 0.2528(2) 0.4864(3) 0.09693(11) 0.0319(9) Uani 1 d . .
N2 N 0.1633(2) 0.7790(3) 0.15215(10) 0.0346(10) Uani 1 d . .
N3 N 0.1267(2) 0.4364(3) 0.18619(10) 0.0318(9) Uani 1 d . .
C1 C 0.2376(2) 0.5506(3) 0.10415(11) 0.0259(10) Uani 1 d . .
H1A H 0.2767(2) 0.5560(3) 0.12205(11) 0.031 Uiso 1 calc R .
C2 C 0.1805(2) 0.7310(3) 0.13560(11) 0.0266(10) Uani 1 d . .
C3 C 0.1460(2) 0.4861(3) 0.17162(11) 0.0271(10) Uani 1 d . .
C4 C 0.1019(2) 0.3711(3) 0.20426(14) 0.0391(13) Uani 1 d . .
C5 C 0.0321(3) 0.3742(5) 0.1925(2) 0.066(2) Uani 1 d . .
H5A H 0.0205(3) 0.3634(5) 0.1680(2) 0.099 Uiso 1 calc R .
H5B H 0.0172(3) 0.4286(5) 0.1972(2) 0.099 Uiso 1 calc R .
H5C H 0.0133(3) 0.3328(5) 0.2047(2) 0.099 Uiso 1 calc R .
C6 C 0.1226(4) 0.3872(5) 0.2415(2) 0.085(3) Uani 1 d . .
H6A H 0.1681(4) 0.3845(5) 0.2481(2) 0.128 Uiso 1 calc R .
H6B H 0.1048(4) 0.3459(5) 0.2542(2) 0.128 Uiso 1 calc R .
H6C H 0.1087(4) 0.4417(5) 0.2467(2) 0.128 Uiso 1 calc R .
C7 C 0.1280(4) 0.2921(4) 0.1937(2) 0.084(3) Uani 1 d . .
H7A H 0.1132(4) 0.2842(4) 0.1692(2) 0.126 Uiso 1 calc R .
H7B H 0.1143(4) 0.2463(4) 0.2059(2) 0.126 Uiso 1 calc R .
H7C H 0.1735(4) 0.2948(4) 0.1992(2) 0.126 Uiso 1 calc R .
C8 C 0.1462(3) 0.8456(3) 0.17240(14) 0.0424(13) Uani 1 d . .
C9 C 0.1001(3) 0.8128(5) 0.1922(2) 0.068(2) Uani 1 d . .
H9A H 0.1196(3) 0.7688(5) 0.2074(2) 0.103 Uiso 1 calc R .
H9B H 0.0634(3) 0.7913(5) 0.1763(2) 0.103 Uiso 1 calc R .
H9C H 0.0875(3) 0.8570(5) 0.2057(2) 0.103 Uiso 1 calc R .
C10 C 0.2065(3) 0.8721(5) 0.1970(2) 0.070(2) Uani 1 d . .
H10A H 0.2230(3) 0.8262(5) 0.2119(2) 0.105 Uiso 1 calc R .
H10B H 0.1977(3) 0.9182(5) 0.2108(2) 0.105 Uiso 1 calc R .
H10C H 0.2371(3) 0.8888(5) 0.1840(2) 0.105 Uiso 1 calc R .
C11 C 0.1184(4) 0.9133(4) 0.1487(2) 0.083(3) Uani 1 d . .
H11A H 0.1491(4) 0.9331(4) 0.1364(2) 0.124 Uiso 1 calc R .
H11B H 0.1059(4) 0.9582(4) 0.1619(2) 0.124 Uiso 1 calc R .
H11C H 0.0819(4) 0.8926(4) 0.1325(2) 0.124 Uiso 1 calc R .
C12 C 0.2706(2) 0.4065(3) 0.08580(13) 0.0326(11) Uani 1 d . .
C13 C 0.2234(3) 0.3832(3) 0.05350(14) 0.0439(14) Uani 1 d . .
H13A H 0.1821(3) 0.3780(3) 0.05865(14) 0.066 Uiso 1 calc R .
H13B H 0.2353(3) 0.3309(3) 0.04489(14) 0.066 Uiso 1 calc R .
H13C H 0.2224(3) 0.4257(3) 0.03623(14) 0.066 Uiso 1 calc R .
C14 C 0.2697(3) 0.3449(3) 0.11438(15) 0.0470(14) Uani 1 d . .
H14A H 0.2276(3) 0.3412(3) 0.11843(15) 0.070 Uiso 1 calc R .
H14B H 0.2983(3) 0.3631(3) 0.13522(15) 0.070 Uiso 1 calc R .
H14C H 0.2827(3) 0.2911(3) 0.10777(15) 0.070 Uiso 1 calc R .
C15 C 0.3352(3) 0.4149(4) 0.0783(2) 0.052(2) Uani 1 d . .
H15A H 0.3651(3) 0.4298(4) 0.0992(2) 0.079 Uiso 1 calc R .
H15B H 0.3346(3) 0.4575(4) 0.0611(2) 0.079 Uiso 1 calc R .
H15C H 0.3476(3) 0.3627(4) 0.0698(2) 0.079 Uiso 1 calc R .
C1A C 0.19420(12) 0.6284(2) 0.02398(7) 0.0245(10) Uani 1 d G .
C2A C 0.25283(13) 0.6606(2) 0.02428(7) 0.0312(11) Uani 1 d G .
C3A C 0.28693(11) 0.6319(2) 0.00134(8) 0.0393(13) Uani 1 d G .
C4A C 0.26242(15) 0.5712(2) -0.02188(8) 0.0425(13) Uani 1 d G .
C5A C 0.2038(2) 0.5391(2) -0.02217(7) 0.0423(13) Uani 1 d G .
C6A C 0.16969(12) 0.5677(2) 0.00075(8) 0.0357(12) Uani 1 d G .
H2A H 0.2697(2) 0.7023(2) 0.04027(10) 0.043 Uiso 1 d G .
H3A H 0.32726(14) 0.6540(3) 0.00155(12) 0.043 Uiso 1 d G .
H4A H 0.2859(2) 0.5515(3) -0.03766(11) 0.043 Uiso 1 d G .
H5A H 0.1870(2) 0.4973(3) -0.03814(10) 0.043 Uiso 1 d G .
H6A H 0.12934(14) 0.5457(3) 0.00052(11) 0.043 Uiso 1 d G .
C1B C 0.11078(13) 0.7511(2) 0.03849(7) 0.0246(10) Uani 1 d G .
C2B C 0.11408(13) 0.8253(2) 0.05562(6) 0.0317(11) Uani 1 d G .
C3B C 0.0761(2) 0.88997(15) 0.04160(8) 0.0396(13) Uani 1 d G .
C4B C 0.0348(2) 0.8804(2) 0.01039(9) 0.0466(14) Uani 1 d G .
C5B C 0.03154(14) 0.8062(2) -0.00673(7) 0.0426(13) Uani 1 d G .
C6B C 0.06952(15) 0.7415(2) 0.00729(7) 0.0314(11) Uani 1 d G .
H2B H 0.1425(2) 0.8319(3) 0.07707(8) 0.038 Uiso 1 d G .
H3B H 0.0784(2) 0.9410(2) 0.05339(11) 0.038 Uiso 1 d G .
H4B H 0.0087(2) 0.9249(2) 0.00072(12) 0.038 Uiso 1 d G .
H5B H 0.0031(2) 0.7996(3) -0.02819(8) 0.038 Uiso 1 d G .
H6B H 0.0673(2) 0.6905(2) -0.00449(10) 0.038 Uiso 1 d G .
C1C C 0.03578(13) 0.6398(2) 0.11380(8) 0.0264(10) Uani 1 d G .
C2C C 0.0118(2) 0.6274(2) 0.14265(8) 0.0470(14) Uani 1 d G .
C3C C -0.0331(2) 0.6803(2) 0.14988(8) 0.056(2) Uani 1 d G .
C4C C -0.0540(2) 0.7455(2) 0.12829(9) 0.049(2) Uani 1 d G .
C5C C -0.0300(2) 0.7579(2) 0.09943(8) 0.0454(14) Uani 1 d G .
C6C C 0.01490(15) 0.7050(2) 0.09218(7) 0.0358(12) Uani 1 d G .
H2C H 0.0261(2) 0.5825(3) 0.15751(11) 0.043 Uiso 1 d G .
H3C H -0.0496(3) 0.6718(3) 0.16973(10) 0.043 Uiso 1 d G .
H4C H -0.0849(2) 0.7819(3) 0.13328(13) 0.043 Uiso 1 d G .
H5C H -0.0444(2) 0.8027(2) 0.08456(12) 0.043 Uiso 1 d G .
H6C H 0.0314(2) 0.7135(3) 0.07232(9) 0.043 Uiso 1 d G .
C1D C 0.04533(12) 0.46969(15) 0.09814(8) 0.0247(10) Uani 1 d G .
C2D C -0.01936(12) 0.4715(2) 0.09032(9) 0.0394(13) Uani 1 d G .
C3D C -0.05286(10) 0.3990(2) 0.08425(10) 0.0448(14) Uani 1 d G .
C4D C -0.02169(14) 0.3246(2) 0.08601(9) 0.0401(13) Uani 1 d G .
C5D C 0.04297(14) 0.32283(14) 0.09385(9) 0.0413(13) Uani 1 d G .
C6D C 0.07650(10) 0.3953(2) 0.09989(9) 0.0337(11) Uani 1 d G .
H2D H -0.0408(2) 0.5227(2) 0.08912(14) 0.040 Uiso 1 d G .
H3D H -0.09737(10) 0.4002(3) 0.07886(14) 0.040 Uiso 1 d G .
H4D H -0.0447(2) 0.2747(2) 0.08183(14) 0.040 Uiso 1 d G .
H5D H 0.0644(2) 0.2717(2) 0.09507(14) 0.040 Uiso 1 d G .
H6D H 0.12101(10) 0.3941(3) 0.10527(13) 0.040 Uiso 1 d G .
C1E C 0.25787(13) 0.5960(2) 0.22841(6) 0.0257(10) Uani 1 d G .
C2E C 0.31039(11) 0.5916(2) 0.25471(8) 0.0347(12) Uani 1 d G .
C3E C 0.30497(14) 0.6029(2) 0.28819(6) 0.0438(14) Uani 1 d G .
C4E C 0.2470(2) 0.6186(2) 0.29536(6) 0.051(2) Uani 1 d G .
C5E C 0.19456(13) 0.6229(2) 0.26908(9) 0.050(2) Uani 1 d G .
C6E C 0.19996(11) 0.6116(2) 0.23560(7) 0.0364(12) Uani 1 d G .
H2E H 0.35025(12) 0.5808(3) 0.24977(11) 0.044 Uiso 1 d G .
H3E H 0.3411(2) 0.5999(3) 0.30628(8) 0.044 Uiso 1 d G .
H4E H 0.2433(2) 0.6263(4) 0.31839(7) 0.044 Uiso 1 d G .
H5E H 0.1547(2) 0.6337(4) 0.27401(12) 0.044 Uiso 1 d G .
H6E H 0.16381(13) 0.6146(3) 0.21751(9) 0.044 Uiso 1 d G .
C1F C 0.31574(13) 0.4909(2) 0.18867(8) 0.0279(10) Uani 1 d G .
C2F C 0.37187(15) 0.4904(2) 0.17810(9) 0.0416(13) Uani 1 d G .
C3F C 0.40995(14) 0.4217(2) 0.18367(11) 0.058(2) Uani 1 d G .
C4F C 0.3919(2) 0.3535(2) 0.19977(11) 0.055(2) Uani 1 d G .
C5F C 0.3358(2) 0.3540(2) 0.21034(10) 0.050(2) Uani 1 d G .
C6F C 0.29770(13) 0.4227(2) 0.20477(9) 0.0393(12) Uani 1 d G .
H2F H 0.3843(2) 0.5373(2) 0.16700(13) 0.047 Uiso 1 d G .
H3F H 0.4486(2) 0.4214(3) 0.1764(2) 0.047 Uiso 1 d G .
H4F H 0.4181(2) 0.3063(2) 0.2036(2) 0.047 Uiso 1 d G .
H5F H 0.3235(2) 0.3071(2) 0.22145(14) 0.047 Uiso 1 d G .
H6F H 0.2591(2) 0.4230(3) 0.21203(13) 0.047 Uiso 1 d G .
C1G C 0.38320(11) 0.6624(2) 0.12463(7) 0.0262(10) Uani 1 d G .
C2G C 0.37790(12) 0.6240(2) 0.09329(7) 0.0347(11) Uani 1 d G .
C3G C 0.4304(2) 0.5921(2) 0.08405(7) 0.0431(14) Uani 1 d G .
C4G C 0.48826(12) 0.5986(2) 0.10614(9) 0.0475(15) Uani 1 d G .
C5G C 0.49357(10) 0.6369(2) 0.13745(8) 0.0442(14) Uani 1 d G .
C6G C 0.44106(13) 0.6688(2) 0.14671(6) 0.0369(12) Uani 1 d G .
H2G H 0.33809(14) 0.6196(3) 0.07810(9) 0.044 Uiso 1 d G .
H3G H 0.4268(2) 0.5658(3) 0.06248(9) 0.044 Uiso 1 d G .
H4G H 0.5244(2) 0.5766(3) 0.09978(13) 0.044 Uiso 1 d G .
H5G H 0.53338(12) 0.6414(3) 0.15264(11) 0.044 Uiso 1 d G .
H6G H 0.4447(2) 0.6952(3) 0.16827(8) 0.044 Uiso 1 d G .
C1H C 0.32531(14) 0.81292(13) 0.13935(7) 0.0243(10) Uani 1 d G .
C2H C 0.36563(14) 0.8478(2) 0.16709(7) 0.0356(12) Uani 1 d G .
C3H C 0.37286(14) 0.9322(2) 0.16913(7) 0.0407(13) Uani 1 d G .
C4H C 0.3397(2) 0.98179(13) 0.14343(9) 0.0412(13) Uani 1 d G .
C5H C 0.29942(15) 0.9469(2) 0.11567(7) 0.0385(12) Uani 1 d G .
C6H C 0.29217(13) 0.8625(2) 0.11364(6) 0.0329(11) Uani 1 d G .
H2H H 0.3884(2) 0.8137(2) 0.18478(9) 0.040 Uiso 1 d G .
H3H H 0.4006(2) 0.9562(2) 0.18821(9) 0.040 Uiso 1 d G .
H4H H 0.3447(2) 1.03990(13) 0.14484(12) 0.040 Uiso 1 d G .
H5H H 0.2767(2) 0.9810(2) 0.09798(10) 0.040 Uiso 1 d G .
H6H H 0.2644(2) 0.8385(2) 0.09454(8) 0.040 Uiso 1 d G .
P5 P 0.66430(7) 0.62730(10) 0.07993(6) 0.0570(5) Uani 1 d . .
F1 F 0.7334(2) 0.6335(3) 0.1016(2) 0.142(3) Uani 1 d . .
F2 F 0.5946(2) 0.6200(3) 0.05936(13) 0.0928(15) Uani 1 d . .
F3 F 0.6608(3) 0.7218(3) 0.0729(2) 0.134(3) Uani 1 d . .
F4 F 0.6409(3) 0.6380(4) 0.11345(13) 0.121(2) Uani 1 d . .
F5 F 0.6667(2) 0.5315(3) 0.08394(14) 0.097(2) Uani 1 d . .
F6 F 0.6883(4) 0.6157(5) 0.0471(2) 0.198(4) Uani 1 d . .
P6 P 0.0000 0.15146(14) 0.2500 0.0413(5) Uani 1 d S .
F7 F 0.04607(15) 0.2193(2) 0.26874(8) 0.0537(9) Uani 1 d . .
F8 F 0.0464(2) 0.0836(3) 0.26930(12) 0.0845(13) Uani 1 d . .
F9 F 0.0352(2) 0.1467(3) 0.22059(10) 0.0845(14) Uani 1 d . .
P7 P 0.0000 0.61530(14) 0.2500 0.0436(5) Uani 1 d S .
F10 F 0.0459(2) 0.6129(4) 0.22471(10) 0.092(2) Uani 1 d . .
F11 F 0.0549(5) 0.6637(13) 0.2763(3) 0.120(7) Uani 0.50 d P .
F12 F 0.0301(10) 0.5357(14) 0.2654(5) 0.149(9) Uani 0.50 d P .
F13 F 0.0471(7) 0.5748(13) 0.2788(4) 0.088(6) Uani 0.50 d P .
F14 F 0.0193(9) 0.6985(8) 0.2636(5) 0.159(10) Uani 0.50 d P .
Cl1 Cl 0.06771(8) 0.61889(13) 0.49694(6) 0.0792(6) Uani 1 d . .
Cl2 Cl 0.16396(11) 0.69203(15) 0.46706(6) 0.0944(7) Uani 1 d . .
C1CL C 0.1067(3) 0.7097(5) 0.4909(2) 0.073(2) Uani 1 d . .
H1CA H 0.1266(3) 0.7329(5) 0.5133(2) 0.088 Uiso 1 calc R .
H1CB H 0.0763(3) 0.7501(5) 0.4789(2) 0.088 Uiso 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'
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'
Cl Cl 0.1484 0.1585 '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
C1 Ni1 C2 147.2(2) . . ?
C1 Ni1 P4 97.66(14) . . ?
C2 Ni1 P4 91.63(14) . . ?
C1 Ni1 P1 91.00(14) . . ?
C2 Ni1 P1 104.53(15) . . ?
P4 Ni1 P1 134.79(6) . . ?
C1 Ni1 Ni2 66.20(15) . . ?
C2 Ni1 Ni2 81.1(2) . . ?
P4 Ni1 Ni2 112.13(6) . . ?
P1 Ni1 Ni2 111.95(5) . . ?
C3 Ni2 P2 93.90(14) . . ?
C3 Ni2 P3 94.39(14) . . ?
P2 Ni2 P3 170.39(5) . . ?
C3 Ni2 C1 133.0(2) . . ?
P2 Ni2 C1 89.79(12) . . ?
P3 Ni2 C1 88.12(12) . . ?
C3 Ni2 Ni1 178.27(14) . . ?
P2 Ni2 Ni1 85.05(5) . . ?
P3 Ni2 Ni1 86.78(6) . . ?
C1 Ni2 Ni1 45.73(12) . . ?
C1A P1 C1B 102.7(2) . . ?
C1A P1 C12P 103.7(2) . . ?
C1B P1 C12P 103.9(2) . . ?
C1A P1 Ni1 115.94(12) . . ?
C1B P1 Ni1 127.08(11) . . ?
C12P P1 Ni1 100.56(14) . . ?
C1C P2 C1D 103.1(2) . . ?
C1C P2 C12P 107.2(2) . . ?
C1D P2 C12P 100.1(2) . . ?
C1C P2 Ni2 111.13(12) . . ?
C1D P2 Ni2 116.20(11) . . ?
C12P P2 Ni2 117.59(15) . . ?
C1E P3 C1F 101.4(2) . . ?
C1E P3 C34P 100.5(2) . . ?
C1F P3 C34P 106.4(2) . . ?
C1E P3 Ni2 116.14(12) . . ?
C1F P3 Ni2 111.29(12) . . ?
C34P P3 Ni2 119.09(14) . . ?
C1G P4 C1H 103.9(2) . . ?
C1G P4 C34P 105.7(2) . . ?
C1H P4 C34P 102.8(2) . . ?
C1G P4 Ni1 123.35(12) . . ?
C1H P4 Ni1 118.17(11) . . ?
C34P P4 Ni1 100.21(15) . . ?
P2 C12P P1 113.0(2) . . ?
P3 C34P P4 114.7(2) . . ?
C1 N1 C12 176.7(5) . . ?
C2 N2 C8 174.2(5) . . ?
C3 N3 C4 178.6(5) . . ?
N1 C1 Ni1 172.4(4) . . ?
N1 C1 Ni2 119.4(4) . . ?
Ni1 C1 Ni2 68.07(15) . . ?
N2 C2 Ni1 173.7(4) . . ?
N3 C3 Ni2 176.4(4) . . ?
N3 C4 C6 107.8(5) . . ?
N3 C4 C5 106.6(4) . . ?
C6 C4 C5 112.1(6) . . ?
N3 C4 C7 106.0(5) . . ?
C6 C4 C7 112.4(6) . . ?
C5 C4 C7 111.5(6) . . ?
N2 C8 C11 108.3(5) . . ?
N2 C8 C9 108.3(5) . . ?
C11 C8 C9 111.4(6) . . ?
N2 C8 C10 106.2(4) . . ?
C11 C8 C10 112.3(6) . . ?
C9 C8 C10 110.2(6) . . ?
N1 C12 C15 107.7(4) . . ?
N1 C12 C13 107.8(4) . . ?
C15 C12 C13 110.3(5) . . ?
N1 C12 C14 107.9(4) . . ?
C15 C12 C14 111.9(5) . . ?
C13 C12 C14 111.0(5) . . ?
C6A C1A C2A 119.9 . . ?
C6A C1A P1 124.3(2) . . ?
C2A C1A P1 115.5(2) . . ?
C1A C2A C3A 120.1 . . ?
C4A C3A C2A 119.9 . . ?
C3A C4A C5A 119.9 . . ?
C4A C5A C6A 120.2 . . ?
C1A C6A C5A 119.9 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B P1 119.9(2) . . ?
C6B C1B P1 120.1(2) . . ?
C1B C2B C3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C6C C1C C2C 120.0 . . ?
C6C C1C P2 122.2(2) . . ?
C2C C1C P2 117.7(2) . . ?
C3C C2C C1C 120.1 . . ?
C4C C3C C2C 119.9 . . ?
C3C C4C C5C 119.9 . . ?
C6C C5C C4C 120.2 . . ?
C1C C6C C5C 119.9 . . ?
C6D C1D C2D 120.1 . . ?
C6D C1D P2 118.8(2) . . ?
C2D C1D P2 121.1(2) . . ?
C3D C2D C1D 120.0 . . ?
C2D C3D C4D 119.9 . . ?
C3D C4D C5D 120.1 . . ?
C6D C5D C4D 120.1 . . ?
C5D C6D C1D 119.9 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E P3 119.4(2) . . ?
C6E C1E P3 120.6(2) . . ?
C1E C2E C3E 119.9 . . ?
C2E C3E C4E 120.1 . . ?
C5E C4E C3E 120.0 . . ?
C4E C5E C6E 119.9 . . ?
C5E C6E C1E 120.1 . . ?
C6F C1F C2F 120.1 . . ?
C6F C1F P3 117.7(2) . . ?
C2F C1F P3 122.1(2) . . ?
C3F C2F C1F 120.1 . . ?
C2F C3F C4F 119.9 . . ?
C3F C4F C5F 120.0 . . ?
C6F C5F C4F 120.1 . . ?
C5F C6F C1F 119.8 . . ?
C6G C1G C2G 119.9 . . ?
C6G C1G P4 122.3(2) . . ?
C2G C1G P4 117.8(2) . . ?
C1G C2G C3G 120.0 . . ?
C4G C3G C2G 120.0 . . ?
C5G C4G C3G 119.9 . . ?
C4G C5G C6G 120.1 . . ?
C1G C6G C5G 120.0 . . ?
C2H C1H C6H 120.0 . . ?
C2H C1H P4 122.4(2) . . ?
C6H C1H P4 117.5(2) . . ?
C3H C2H C1H 120.0 . . ?
C2H C3H C4H 120.0 . . ?
C5H C4H C3H 120.0 . . ?
C6H C5H C4H 120.0 . . ?
C5H C6H C1H 120.0 . . ?
F6 P5 F4 179.1(4) . . ?
F6 P5 F3 88.8(4) . . ?
F4 P5 F3 91.9(4) . . ?
F6 P5 F5 87.5(4) . . ?
F4 P5 F5 91.9(4) . . ?
F3 P5 F5 175.6(4) . . ?
F6 P5 F2 91.0(5) . . ?
F4 P5 F2 89.7(3) . . ?
F3 P5 F2 88.6(3) . . ?
F5 P5 F2 89.2(3) . . ?
F6 P5 F1 90.7(5) . . ?
F4 P5 F1 88.7(4) . . ?
F3 P5 F1 92.3(3) . . ?
F5 P5 F1 90.0(3) . . ?
F2 P5 F1 178.2(4) . . ?
F9 P6 F9 174.3(4) 2 . ?
F9 P6 F7 92.7(2) 2 . ?
F9 P6 F7 91.4(2) . . ?
F9 P6 F7 91.4(2) 2 2 ?
F9 P6 F7 92.7(2) . 2 ?
F7 P6 F7 90.9(3) . 2 ?
F9 P6 F8 87.9(3) 2 2 ?
F9 P6 F8 88.1(3) . 2 ?
F7 P6 F8 179.3(2) . 2 ?
F7 P6 F8 88.8(2) 2 2 ?
F9 P6 F8 88.1(3) 2 . ?
F9 P6 F8 87.9(3) . . ?
F7 P6 F8 88.8(2) . . ?
F7 P6 F8 179.3(2) 2 . ?
F8 P6 F8 91.6(4) 2 . ?
F14 P7 F14 48.7(12) . 2 ?
F14 P7 F13 139.9(11) . 2 ?
F14 P7 F13 91.4(9) 2 2 ?
F14 P7 F13 91.4(9) . . ?
F14 P7 F13 139.9(11) 2 . ?
F13 P7 F13 128.7(15) 2 . ?
F14 P7 F12 171.0(13) . 2 ?
F14 P7 F12 124.2(9) 2 2 ?
F13 P7 F12 32.9(10) 2 2 ?
F13 P7 F12 95.9(13) . 2 ?
F14 P7 F12 124.2(9) . . ?
F14 P7 F12 171.0(13) 2 . ?
F13 P7 F12 95.9(13) 2 . ?
F13 P7 F12 32.9(10) . . ?
F12 P7 F12 63.5(17) 2 . ?
F14 P7 F10 87.6(9) . 2 ?
F14 P7 F10 95.0(9) 2 2 ?
F13 P7 F10 93.1(6) 2 2 ?
F13 P7 F10 85.7(6) . 2 ?
F12 P7 F10 87.7(8) 2 2 ?
F12 P7 F10 90.0(8) . 2 ?
F14 P7 F10 95.0(9) . . ?
F14 P7 F10 87.6(9) 2 . ?
F13 P7 F10 85.7(6) 2 . ?
F13 P7 F10 93.1(6) . . ?
F12 P7 F10 90.0(8) 2 . ?
F12 P7 F10 87.7(8) . . ?
F10 P7 F10 177.2(5) 2 . ?
F14 P7 F11 37.6(8) . . ?
F14 P7 F11 84.7(13) 2 . ?
F13 P7 F11 171.5(9) 2 . ?
F13 P7 F11 55.3(9) . . ?
F12 P7 F11 150.7(14) 2 . ?
F12 P7 F11 87.3(10) . . ?
F10 P7 F11 94.7(4) 2 . ?
F10 P7 F11 86.6(4) . . ?
F14 P7 F11 84.7(13) . 2 ?
F14 P7 F11 37.6(8) 2 2 ?
F13 P7 F11 55.3(9) 2 2 ?
F13 P7 F11 171.5(9) . 2 ?
F12 P7 F11 87.3(10) 2 2 ?
F12 P7 F11 150.7(14) . 2 ?
F10 P7 F11 86.6(4) 2 2 ?
F10 P7 F11 94.7(4) . 2 ?
F11 P7 F11 121.9(17) . 2 ?
F14 F11 F13 120.1(14) . . ?
F14 F11 P7 63.9(10) . . ?
F13 F11 P7 58.9(7) . . ?
F13 F12 P7 73.5(22) . . ?
F13 F12 F12 130.8(22) . 2 ?
P7 F12 F12 58.3(9) . 2 ?
F12 F13 F11 136.6(26) . . ?
F12 F13 P7 73.5(18) . . ?
F11 F13 P7 65.8(9) . . ?
F11 F14 F14 139.3(22) . 2 ?
F11 F14 P7 78.5(13) . . ?
F14 F14 P7 65.7(6) 2 . ?
Cl1 C1CL Cl2 111.5(4) . . ?
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 C1 1.847(5) . ?
Ni1 C2 1.850(5) . ?
Ni1 P4 2.233(2) . ?
Ni1 P1 2.234(2) . ?
Ni1 Ni2 2.3931(13) . ?
Ni2 C3 1.854(5) . ?
Ni2 P2 2.234(2) . ?
Ni2 P3 2.241(2) . ?
Ni2 C1 2.360(5) . ?
P1 C1A 1.833(3) . ?
P1 C1B 1.835(2) . ?
P1 C12P 1.852(4) . ?
P2 C1C 1.824(3) . ?
P2 C1D 1.840(3) . ?
P2 C12P 1.843(5) . ?
P3 C1E 1.829(3) . ?
P3 C1F 1.834(3) . ?
P3 C34P 1.847(4) . ?
P4 C1G 1.834(2) . ?
P4 C1H 1.838(3) . ?
P4 C34P 1.852(4) . ?
N1 C1 1.157(6) . ?
N1 C12 1.461(6) . ?
N2 C2 1.146(6) . ?
N2 C8 1.458(6) . ?
N3 C3 1.137(6) . ?
N3 C4 1.464(6) . ?
C4 C6 1.494(9) . ?
C4 C5 1.509(8) . ?
C4 C7 1.511(9) . ?
C8 C11 1.501(9) . ?
C8 C9 1.522(9) . ?
C8 C10 1.535(8) . ?
C12 C15 1.526(7) . ?
C12 C13 1.527(7) . ?
C12 C14 1.533(7) . ?
C1A C6A 1.39 . ?
C1A C2A 1.39 . ?
C2A C3A 1.39 . ?
C3A C4A 1.39 . ?
C4A C5A 1.39 . ?
C5A C6A 1.39 . ?
C1B C2B 1.39 . ?
C1B C6B 1.39 . ?
C2B C3B 1.39 . ?
C3B C4B 1.39 . ?
C4B C5B 1.39 . ?
C5B C6B 1.39 . ?
C1C C6C 1.39 . ?
C1C C2C 1.39 . ?
C2C C3C 1.39 . ?
C3C C4C 1.39 . ?
C4C C5C 1.39 . ?
C5C C6C 1.39 . ?
C1D C6D 1.39 . ?
C1D C2D 1.39 . ?
C2D C3D 1.39 . ?
C3D C4D 1.39 . ?
C4D C5D 1.39 . ?
C5D C6D 1.39 . ?
C1E C2E 1.39 . ?
C1E C6E 1.39 . ?
C2E C3E 1.39 . ?
C3E C4E 1.39 . ?
C4E C5E 1.39 . ?
C5E C6E 1.39 . ?
C1F C6F 1.39 . ?
C1F C2F 1.39 . ?
C2F C3F 1.39 . ?
C3F C4F 1.39 . ?
C4F C5F 1.39 . ?
C5F C6F 1.39 . ?
C1G C6G 1.39 . ?
C1G C2G 1.39 . ?
C2G C3G 1.39 . ?
C3G C4G 1.39 . ?
C4G C5G 1.39 . ?
C5G C6G 1.39 . ?
C1H C2H 1.39 . ?
C1H C6H 1.39 . ?
C2H C3H 1.39 . ?
C3H C4H 1.39 . ?
C4H C5H 1.39 . ?
C5H C6H 1.39 . ?
P5 F6 1.538(7) . ?
P5 F4 1.557(6) . ?
P5 F3 1.568(5) . ?
P5 F5 1.573(5) . ?
P5 F2 1.583(4) . ?
P5 F1 1.585(5) . ?
P6 F9 1.553(4) 2 ?
P6 F9 1.553(4) . ?
P6 F7 1.581(4) . ?
P6 F7 1.581(4) 2 ?
P6 F8 1.592(4) 2 ?
P6 F8 1.592(4) . ?
P7 F14 1.493(13) . ?
P7 F14 1.493(13) 2 ?
P7 F13 1.529(15) 2 ?
P7 F13 1.529(14) . ?
P7 F12 1.53(2) 2 ?
P7 F12 1.53(2) . ?
P7 F10 1.585(4) 2 ?
P7 F10 1.585(4) . ?
P7 F11 1.628(11) . ?
P7 F11 1.628(11) 2 ?
F11 F14 1.01(2) . ?
F11 F13 1.47(2) . ?
F12 F13 0.87(3) . ?
F12 F12 1.61(4) 2 ?
F14 F14 1.23(3) 2 ?
Cl1 C1CL 1.758(8) . ?
Cl2 C1CL 1.768(8) . ?
