#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:26:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179110 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/72/4307204.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_4307204
loop_
_publ_author_name
'Kendra Redin'
'Aaron D. Wilson'
'Rachel Newell'
'M. Rakowski DuBois'
'Daniel L. DuBois'
_publ_contact_author_address
'Division of Chemical Sciences, Pacific Northwest National Laboratory, Richland, WA 99352'
_publ_contact_author_name        'Daniel L. DuBois'
_publ_section_title
;
Studies of Structural Effects on the Half-Wave Potentials of Mononuclear
and Dinuclear Nickel(II) Diphosphine/Dithiolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1268
_journal_page_last               1276
_journal_paper_doi               10.1021/ic061740x
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C54 H54 N2 Ni P4'
_chemical_formula_weight         913.58
_chemical_name_common            (PNP)2Ni
_chemical_name_systematic
; 
 ? 
;
_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                 98.1740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7942(5)
_cell_length_b                   25.6412(11)
_cell_length_c                   17.2610(7)
_cell_measurement_temperature    157(2)
_cell_volume                     4728.9(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      157(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker 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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34455
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal rod'
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         10811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0528
_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)+(0.0749P)²+2.8776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                8911
_reflns_number_total             10811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061740xsi20060913_033027_3.cif
_cod_data_source_block           p23
_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_database_code               4307204
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 0.62354(3) 0.620934(11) 0.736325(17) 0.02130(9) Uani 1 1 d . . .
P1 P 0.48830(6) 0.56462(2) 0.76362(3) 0.02303(14) Uani 1 1 d . . .
P2 P 0.49699(6) 0.66877(2) 0.65881(4) 0.02287(13) Uani 1 1 d . . .
P3 P 0.73601(6) 0.66216(2) 0.83028(4) 0.02387(14) Uani 1 1 d . . .
P4 P 0.77483(6) 0.60022(2) 0.67222(4) 0.02319(14) Uani 1 1 d . . .
N1 N 0.29244(19) 0.60227(8) 0.64860(12) 0.0267(4) Uani 1 1 d . . .
N2 N 0.94630(19) 0.66947(8) 0.75478(13) 0.0285(4) Uani 1 1 d . . .
C1 C 0.3556(2) 0.55529(9) 0.68312(14) 0.0258(5) Uani 1 1 d . . .
H1A H 0.3871 0.5355 0.6407 0.036 Uiso 1 1 calc R . .
H1B H 0.2921 0.5332 0.7033 0.036 Uiso 1 1 calc R . .
C2 C 0.3683(2) 0.63233(9) 0.59970(14) 0.0258(5) Uani 1 1 d . . .
H2A H 0.3135 0.6573 0.5671 0.036 Uiso 1 1 calc R . .
H2B H 0.4043 0.6082 0.5641 0.036 Uiso 1 1 calc R . .
C3 C 0.8624(2) 0.70095(9) 0.79623(15) 0.0297(5) Uani 1 1 d . . .
H3A H 0.8244 0.7288 0.7608 0.042 Uiso 1 1 calc R . .
H3B H 0.9123 0.7179 0.8419 0.042 Uiso 1 1 calc R . .
C4 C 0.8916(2) 0.65390(9) 0.67569(15) 0.0280(5) Uani 1 1 d . . .
H4A H 0.9598 0.6428 0.6467 0.039 Uiso 1 1 calc R . .
H4B H 0.8507 0.6847 0.6484 0.039 Uiso 1 1 calc R . .
C5 C 0.1768(2) 0.58569(11) 0.59941(16) 0.0358(6) Uani 1 1 d . . .
H5A H 0.1977 0.5633 0.5571 0.050 Uiso 1 1 calc R . .
H5B H 0.1312 0.6165 0.5770 0.050 Uiso 1 1 calc R . .
H5C H 0.1244 0.5663 0.6313 0.050 Uiso 1 1 calc R . .
C6 C 1.0596(3) 0.70003(12) 0.74905(18) 0.0401(6) Uani 1 1 d . . .
H6A H 1.1168 0.6795 0.7219 0.056 Uiso 1 1 calc R . .
H6B H 1.1009 0.7088 0.8017 0.056 Uiso 1 1 calc R . .
H6C H 1.0368 0.7322 0.7197 0.056 Uiso 1 1 calc R . .
C7 C 0.5219(2) 0.49414(9) 0.77751(14) 0.0282(5) Uani 1 1 d . . .
C8 C 0.6314(3) 0.47443(11) 0.7570(2) 0.0473(8) Uani 1 1 d . . .
H8 H 0.6894 0.4975 0.7384 0.071 Uiso 1 1 calc R . .
C9 C 0.6590(4) 0.42114(12) 0.7630(3) 0.0655(11) Uani 1 1 d . . .
H9 H 0.7342 0.4083 0.7474 0.098 Uiso 1 1 calc R . .
C10 C 0.5771(4) 0.38745(12) 0.7914(2) 0.0569(9) Uani 1 1 d . . .
H10 H 0.5960 0.3513 0.7961 0.085 Uiso 1 1 calc R . .
C11 C 0.4683(3) 0.40626(11) 0.81281(18) 0.0464(8) Uani 1 1 d . . .
H11 H 0.4117 0.3830 0.8324 0.070 Uiso 1 1 calc R . .
C12 C 0.4394(3) 0.45931(11) 0.80621(15) 0.0353(6) Uani 1 1 d . . .
H12 H 0.3635 0.4718 0.8213 0.053 Uiso 1 1 calc R . .
C13 C 0.4039(2) 0.57582(9) 0.84771(14) 0.0271(5) Uani 1 1 d . . .
C14 C 0.2867(3) 0.59915(11) 0.83931(16) 0.0340(6) Uani 1 1 d . . .
H14 H 0.2481 0.6099 0.7889 0.051 Uiso 1 1 calc R . .
C15 C 0.2248(3) 0.60699(11) 0.90436(17) 0.0396(6) Uani 1 1 d . . .
H15 H 0.1445 0.6229 0.8980 0.059 Uiso 1 1 calc R . .
C16 C 0.2803(3) 0.59157(11) 0.97759(17) 0.0400(7) Uani 1 1 d . . .
H16 H 0.2380 0.5965 1.0217 0.060 Uiso 1 1 calc R . .
C17 C 0.3978(3) 0.56887(12) 0.98676(16) 0.0440(7) Uani 1 1 d . . .
H17 H 0.4364 0.5586 1.0373 0.066 Uiso 1 1 calc R . .
C18 C 0.4595(3) 0.56107(11) 0.92227(15) 0.0368(6) Uani 1 1 d . . .
H18 H 0.5402 0.5455 0.9291 0.055 Uiso 1 1 calc R . .
C19 C 0.4043(2) 0.72204(9) 0.69369(14) 0.0250(5) Uani 1 1 d . . .
C20 C 0.3432(3) 0.75871(10) 0.64196(15) 0.0334(6) Uani 1 1 d . . .
H20 H 0.3448 0.7551 0.5873 0.050 Uiso 1 1 calc R . .
C21 C 0.2803(3) 0.80034(11) 0.66945(17) 0.0395(6) Uani 1 1 d . . .
H21 H 0.2389 0.8250 0.6337 0.059 Uiso 1 1 calc R . .
C22 C 0.2776(3) 0.80614(10) 0.74931(17) 0.0352(6) Uani 1 1 d . . .
H22 H 0.2357 0.8350 0.7682 0.053 Uiso 1 1 calc R . .
C23 C 0.3359(2) 0.76983(10) 0.80084(15) 0.0324(5) Uani 1 1 d . . .
H23 H 0.3335 0.7735 0.8554 0.049 Uiso 1 1 calc R . .
C24 C 0.3987(2) 0.72755(10) 0.77316(14) 0.0278(5) Uani 1 1 d . . .
H24 H 0.4378 0.7024 0.8090 0.042 Uiso 1 1 calc R . .
C25 C 0.5615(2) 0.70537(9) 0.58174(15) 0.0274(5) Uani 1 1 d . . .
C26 C 0.5439(3) 0.69303(10) 0.50274(16) 0.0323(5) Uani 1 1 d . . .
H26 H 0.4894 0.6652 0.4843 0.048 Uiso 1 1 calc R . .
C27 C 0.6052(3) 0.72090(11) 0.44999(17) 0.0389(6) Uani 1 1 d . . .
H27 H 0.5931 0.7116 0.3962 0.058 Uiso 1 1 calc R . .
C28 C 0.6836(3) 0.76198(11) 0.47581(18) 0.0413(7) Uani 1 1 d . . .
H28 H 0.7253 0.7809 0.4398 0.062 Uiso 1 1 calc R . .
C29 C 0.7008(3) 0.77541(11) 0.55414(18) 0.0389(6) Uani 1 1 d . . .
H29 H 0.7539 0.8038 0.5720 0.058 Uiso 1 1 calc R . .
C30 C 0.6405(2) 0.74740(10) 0.60699(16) 0.0331(6) Uani 1 1 d . . .
H30 H 0.6529 0.7568 0.6608 0.050 Uiso 1 1 calc R . .
C31 C 0.6712(2) 0.71152(10) 0.89168(15) 0.0313(5) Uani 1 1 d . . .
C32 C 0.5984(3) 0.69245(12) 0.94635(17) 0.0403(6) Uani 1 1 d . . .
H32 H 0.5867 0.6559 0.9507 0.061 Uiso 1 1 calc R . .
C33 C 0.5430(3) 0.72618(15) 0.99457(19) 0.0525(8) Uani 1 1 d . . .
H33 H 0.4937 0.7127 1.0313 0.079 Uiso 1 1 calc R . .
C34 C 0.5599(3) 0.77895(15) 0.9887(2) 0.0593(10) Uani 1 1 d . . .
H34 H 0.5233 0.8020 1.0221 0.089 Uiso 1 1 calc R . .
C35 C 0.6293(4) 0.79852(13) 0.9351(2) 0.0577(9) Uani 1 1 d . . .
H35 H 0.6395 0.8352 0.9309 0.087 Uiso 1 1 calc R . .
C36 C 0.6858(3) 0.76478(12) 0.8859(2) 0.0456(7) Uani 1 1 d . . .
H36 H 0.7340 0.7787 0.8489 0.068 Uiso 1 1 calc R . .
C37 C 0.8250(2) 0.62550(9) 0.91189(14) 0.0263(5) Uani 1 1 d . . .
C38 C 0.8085(3) 0.57202(10) 0.91669(17) 0.0343(6) Uani 1 1 d . . .
H38 H 0.7567 0.5543 0.8759 0.052 Uiso 1 1 calc R . .
C39 C 0.8669(3) 0.54406(12) 0.98064(19) 0.0445(7) Uani 1 1 d . . .
H39 H 0.8540 0.5075 0.9838 0.067 Uiso 1 1 calc R . .
C40 C 0.9439(3) 0.56957(13) 1.03968(18) 0.0459(7) Uani 1 1 d . . .
H40 H 0.9841 0.5505 1.0834 0.069 Uiso 1 1 calc R . .
C41 C 0.9624(3) 0.62266(12) 1.03512(17) 0.0395(6) Uani 1 1 d . . .
H41 H 1.0157 0.6400 1.0755 0.059 Uiso 1 1 calc R . .
C42 C 0.9034(2) 0.65080(10) 0.97189(15) 0.0312(5) Uani 1 1 d . . .
H42 H 0.9163 0.6874 0.9692 0.047 Uiso 1 1 calc R . .
C43 C 0.8837(2) 0.54456(9) 0.69265(15) 0.0278(5) Uani 1 1 d . . .
C44 C 0.8811(3) 0.50143(11) 0.64295(19) 0.0412(7) Uani 1 1 d . . .
H44 H 0.8225 0.5004 0.5964 0.062 Uiso 1 1 calc R . .
C45 C 0.9633(3) 0.46000(12) 0.6608(2) 0.0548(9) Uani 1 1 d . . .
H45 H 0.9605 0.4311 0.6262 0.082 Uiso 1 1 calc R . .
C46 C 1.0492(3) 0.46056(12) 0.7284(2) 0.0490(8) Uani 1 1 d . . .
H46 H 1.1047 0.4320 0.7406 0.074 Uiso 1 1 calc R . .
C47 C 1.0534(3) 0.50294(11) 0.77766(18) 0.0385(6) Uani 1 1 d . . .
H47 H 1.1131 0.5039 0.8237 0.058 Uiso 1 1 calc R . .
C48 C 0.9707(2) 0.54444(10) 0.76047(16) 0.0317(5) Uani 1 1 d . . .
H48 H 0.9738 0.5731 0.7956 0.048 Uiso 1 1 calc R . .
C49 C 0.7360(2) 0.59217(9) 0.56570(14) 0.0267(5) Uani 1 1 d . . .
C50 C 0.8084(3) 0.61067(11) 0.51080(16) 0.0358(6) Uani 1 1 d . . .
H50 H 0.8849 0.6282 0.5281 0.054 Uiso 1 1 calc R . .
C51 C 0.7701(3) 0.60377(12) 0.43096(17) 0.0410(7) Uani 1 1 d . . .
H51 H 0.8198 0.6171 0.3943 0.061 Uiso 1 1 calc R . .
C52 C 0.6605(3) 0.57765(11) 0.40490(17) 0.0424(7) Uani 1 1 d . . .
H52 H 0.6342 0.5734 0.3504 0.064 Uiso 1 1 calc R . .
C53 C 0.5890(3) 0.55776(11) 0.45815(17) 0.0389(6) Uani 1 1 d . . .
H53 H 0.5144 0.5391 0.4404 0.058 Uiso 1 1 calc R . .
C54 C 0.6264(2) 0.56505(10) 0.53800(16) 0.0310(5) Uani 1 1 d . . .
H54 H 0.5764 0.5513 0.5743 0.047 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'
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
P1 Ni1 P2 97.35(3) . . ?
P1 Ni1 P3 119.37(3) . . ?
P2 Ni1 P3 115.27(3) . . ?
P1 Ni1 P4 122.11(3) . . ?
P2 Ni1 P4 106.26(3) . . ?
P3 Ni1 P4 96.87(3) . . ?
C13 P1 C7 99.19(11) . . ?
C13 P1 C1 101.16(11) . . ?
C7 P1 C1 94.98(11) . . ?
C13 P1 Ni1 119.63(8) . . ?
C7 P1 Ni1 123.82(9) . . ?
C1 P1 Ni1 113.34(8) . . ?
C25 P2 C19 97.86(11) . . ?
C25 P2 C2 100.94(11) . . ?
C19 P2 C2 98.85(11) . . ?
C25 P2 Ni1 117.82(8) . . ?
C19 P2 Ni1 123.00(8) . . ?
C2 P2 Ni1 114.46(8) . . ?
C37 P3 C3 100.91(12) . . ?
C37 P3 C31 96.28(11) . . ?
C3 P3 C31 99.81(12) . . ?
C37 P3 Ni1 119.99(8) . . ?
C3 P3 Ni1 112.69(9) . . ?
C31 P3 Ni1 123.15(8) . . ?
C49 P4 C43 98.76(11) . . ?
C49 P4 C4 99.93(11) . . ?
C43 P4 C4 98.93(11) . . ?
C49 P4 Ni1 117.22(8) . . ?
C43 P4 Ni1 126.63(8) . . ?
C4 P4 Ni1 111.01(8) . . ?
C1 N1 C5 107.7(2) . . ?
C1 N1 C2 113.45(19) . . ?
C5 N1 C2 108.40(19) . . ?
C4 N2 C6 108.2(2) . . ?
C4 N2 C3 114.1(2) . . ?
C6 N2 C3 108.4(2) . . ?
N1 C1 P1 117.42(16) . . ?
N1 C2 P2 112.45(16) . . ?
N2 C3 P3 113.08(16) . . ?
N2 C4 P4 114.41(16) . . ?
C8 C7 C12 118.0(2) . . ?
C8 C7 P1 118.9(2) . . ?
C12 C7 P1 123.1(2) . . ?
C7 C8 C9 121.4(3) . . ?
C10 C9 C8 119.9(3) . . ?
C11 C10 C9 119.7(3) . . ?
C10 C11 C12 120.7(3) . . ?
C11 C12 C7 120.3(3) . . ?
C14 C13 C18 118.7(2) . . ?
C14 C13 P1 122.0(2) . . ?
C18 C13 P1 119.3(2) . . ?
C13 C14 C15 120.7(3) . . ?
C16 C15 C14 120.0(3) . . ?
C15 C16 C17 119.9(3) . . ?
C16 C17 C18 120.3(3) . . ?
C17 C18 C13 120.5(3) . . ?
C24 C19 C20 118.7(2) . . ?
C24 C19 P2 119.97(18) . . ?
C20 C19 P2 121.26(19) . . ?
C21 C20 C19 120.7(2) . . ?
C20 C21 C22 120.2(3) . . ?
C23 C22 C21 119.7(2) . . ?
C22 C23 C24 120.2(2) . . ?
C19 C24 C23 120.5(2) . . ?
C26 C25 C30 118.2(2) . . ?
C26 C25 P2 125.5(2) . . ?
C30 C25 P2 116.20(19) . . ?
C25 C26 C27 120.9(3) . . ?
C28 C27 C26 120.3(3) . . ?
C29 C28 C27 119.7(2) . . ?
C28 C29 C30 120.1(3) . . ?
C29 C30 C25 120.8(3) . . ?
C36 C31 C32 118.4(3) . . ?
C36 C31 P3 125.4(2) . . ?
C32 C31 P3 116.2(2) . . ?
C33 C32 C31 121.1(3) . . ?
C34 C33 C32 119.7(3) . . ?
C35 C34 C33 120.3(3) . . ?
C34 C35 C36 120.6(3) . . ?
C31 C36 C35 120.0(3) . . ?
C38 C37 C42 118.9(2) . . ?
C38 C37 P3 119.5(2) . . ?
C42 C37 P3 121.53(19) . . ?
C37 C38 C39 120.7(3) . . ?
C40 C39 C38 119.9(3) . . ?
C41 C40 C39 120.0(3) . . ?
C40 C41 C42 120.3(3) . . ?
C41 C42 C37 120.2(3) . . ?
C48 C43 C44 117.8(2) . . ?
C48 C43 P4 119.73(19) . . ?
C44 C43 P4 122.4(2) . . ?
C45 C44 C43 120.8(3) . . ?
C46 C45 C44 120.6(3) . . ?
C47 C46 C45 119.2(3) . . ?
C46 C47 C48 120.5(3) . . ?
C43 C48 C47 121.0(3) . . ?
C50 C49 C54 117.8(2) . . ?
C50 C49 P4 124.8(2) . . ?
C54 C49 P4 117.38(19) . . ?
C51 C50 C49 120.8(3) . . ?
C52 C51 C50 120.3(3) . . ?
C51 C52 C53 119.9(3) . . ?
C52 C53 C54 120.0(3) . . ?
C53 C54 C49 121.2(3) . . ?
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 P1 2.1526(7) . ?
Ni1 P2 2.1543(7) . ?
Ni1 P3 2.1591(7) . ?
Ni1 P4 2.1650(7) . ?
P1 C13 1.842(2) . ?
P1 C7 1.852(2) . ?
P1 C1 1.864(2) . ?
P2 C25 1.844(2) . ?
P2 C19 1.844(2) . ?
P2 C2 1.855(2) . ?
P3 C37 1.845(3) . ?
P3 C3 1.850(3) . ?
P3 C31 1.851(3) . ?
P4 C49 1.838(2) . ?
P4 C43 1.851(2) . ?
P4 C4 1.861(2) . ?
N1 C1 1.468(3) . ?
N1 C5 1.469(3) . ?
N1 C2 1.474(3) . ?
N2 C4 1.464(3) . ?
N2 C6 1.468(3) . ?
N2 C3 1.472(3) . ?
C7 C8 1.377(4) . ?
C7 C12 1.400(4) . ?
C8 C9 1.399(4) . ?
C9 C10 1.375(5) . ?
C10 C11 1.369(5) . ?
C11 C12 1.396(4) . ?
C13 C14 1.389(4) . ?
C13 C18 1.393(4) . ?
C14 C15 1.401(4) . ?
C15 C16 1.378(4) . ?
C16 C17 1.384(5) . ?
C17 C18 1.391(4) . ?
C19 C24 1.389(3) . ?
C19 C20 1.396(3) . ?
C20 C21 1.384(4) . ?
C21 C22 1.391(4) . ?
C22 C23 1.376(4) . ?
C23 C24 1.398(3) . ?
C25 C26 1.386(4) . ?
C25 C30 1.404(4) . ?
C26 C27 1.396(4) . ?
C27 C28 1.384(4) . ?
C28 C29 1.382(4) . ?
C29 C30 1.393(4) . ?
C31 C36 1.380(4) . ?
C31 C32 1.399(4) . ?
C32 C33 1.393(4) . ?
C33 C34 1.371(5) . ?
C34 C35 1.366(6) . ?
C35 C36 1.410(4) . ?
C37 C38 1.387(3) . ?
C37 C42 1.401(4) . ?
C38 C39 1.390(4) . ?
C39 C40 1.384(5) . ?
C40 C41 1.380(4) . ?
C41 C42 1.385(4) . ?
C43 C48 1.393(4) . ?
C43 C44 1.397(4) . ?
C44 C45 1.390(4) . ?
C45 C46 1.384(5) . ?
C46 C47 1.377(4) . ?
C47 C48 1.393(4) . ?
C49 C50 1.395(4) . ?
C49 C54 1.397(4) . ?
C50 C51 1.393(4) . ?
C51 C52 1.379(5) . ?
C52 C53 1.379(4) . ?
C53 C54 1.393(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Ni1 P1 C13 -89.76(10) . . . . ?
P3 Ni1 P1 C13 34.74(10) . . . . ?
P4 Ni1 P1 C13 155.76(10) . . . . ?
P2 Ni1 P1 C7 143.21(10) . . . . ?
P3 Ni1 P1 C7 -92.28(10) . . . . ?
P4 Ni1 P1 C7 28.73(10) . . . . ?
P2 Ni1 P1 C1 29.45(9) . . . . ?
P3 Ni1 P1 C1 153.96(9) . . . . ?
P4 Ni1 P1 C1 -85.03(9) . . . . ?
P1 Ni1 P2 C25 -152.38(10) . . . . ?
P3 Ni1 P2 C25 80.19(10) . . . . ?
P4 Ni1 P2 C25 -25.80(10) . . . . ?
P1 Ni1 P2 C19 85.81(9) . . . . ?
P3 Ni1 P2 C19 -41.62(10) . . . . ?
P4 Ni1 P2 C19 -147.61(9) . . . . ?
P1 Ni1 P2 C2 -33.98(9) . . . . ?
P3 Ni1 P2 C2 -161.41(9) . . . . ?
P4 Ni1 P2 C2 92.60(9) . . . . ?
P1 Ni1 P3 C37 52.59(10) . . . . ?
P2 Ni1 P3 C37 167.93(9) . . . . ?
P4 Ni1 P3 C37 -80.43(9) . . . . ?
P1 Ni1 P3 C3 171.16(9) . . . . ?
P2 Ni1 P3 C3 -73.50(9) . . . . ?
P4 Ni1 P3 C3 38.14(9) . . . . ?
P1 Ni1 P3 C31 -69.26(11) . . . . ?
P2 Ni1 P3 C31 46.08(11) . . . . ?
P4 Ni1 P3 C31 157.72(11) . . . . ?
P1 Ni1 P4 C49 77.35(9) . . . . ?
P2 Ni1 P4 C49 -32.55(9) . . . . ?
P3 Ni1 P4 C49 -151.44(9) . . . . ?
P1 Ni1 P4 C43 -49.22(11) . . . . ?
P2 Ni1 P4 C43 -159.12(11) . . . . ?
P3 Ni1 P4 C43 81.99(11) . . . . ?
P1 Ni1 P4 C4 -168.74(9) . . . . ?
P2 Ni1 P4 C4 81.35(9) . . . . ?
P3 Ni1 P4 C4 -37.53(9) . . . . ?
C5 N1 C1 P1 -168.19(17) . . . . ?
C2 N1 C1 P1 71.8(2) . . . . ?
C13 P1 C1 N1 80.07(19) . . . . ?
C7 P1 C1 N1 -179.53(18) . . . . ?
Ni1 P1 C1 N1 -49.28(19) . . . . ?
C1 N1 C2 P2 -74.3(2) . . . . ?
C5 N1 C2 P2 166.13(17) . . . . ?
C25 P2 C2 N1 -175.29(17) . . . . ?
C19 P2 C2 N1 -75.43(18) . . . . ?
Ni1 P2 C2 N1 57.12(18) . . . . ?
C4 N2 C3 P3 74.2(2) . . . . ?
C6 N2 C3 P3 -165.13(18) . . . . ?
C37 P3 C3 N2 72.49(19) . . . . ?
C31 P3 C3 N2 170.90(18) . . . . ?
Ni1 P3 C3 N2 -56.74(19) . . . . ?
C6 N2 C4 P4 163.73(18) . . . . ?
C3 N2 C4 P4 -75.5(2) . . . . ?
C49 P4 C4 N2 -178.24(18) . . . . ?
C43 P4 C4 N2 -77.64(19) . . . . ?
Ni1 P4 C4 N2 57.38(19) . . . . ?
C13 P1 C7 C8 -146.6(2) . . . . ?
C1 P1 C7 C8 111.3(2) . . . . ?
Ni1 P1 C7 C8 -11.2(3) . . . . ?
C13 P1 C7 C12 35.1(2) . . . . ?
C1 P1 C7 C12 -67.1(2) . . . . ?
Ni1 P1 C7 C12 170.45(18) . . . . ?
C12 C7 C8 C9 1.3(5) . . . . ?
P1 C7 C8 C9 -177.1(3) . . . . ?
C7 C8 C9 C10 -1.4(6) . . . . ?
C8 C9 C10 C11 0.7(6) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 C7 -0.1(4) . . . . ?
C8 C7 C12 C11 -0.6(4) . . . . ?
P1 C7 C12 C11 177.8(2) . . . . ?
C7 P1 C13 C14 -127.4(2) . . . . ?
C1 P1 C13 C14 -30.4(2) . . . . ?
Ni1 P1 C13 C14 94.9(2) . . . . ?
C7 P1 C13 C18 53.4(2) . . . . ?
C1 P1 C13 C18 150.4(2) . . . . ?
Ni1 P1 C13 C18 -84.4(2) . . . . ?
C18 C13 C14 C15 -0.9(4) . . . . ?
P1 C13 C14 C15 179.8(2) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C16 C17 C18 C13 -0.2(5) . . . . ?
C14 C13 C18 C17 1.0(4) . . . . ?
P1 C13 C18 C17 -179.7(2) . . . . ?
C25 P2 C19 C24 -141.0(2) . . . . ?
C2 P2 C19 C24 116.6(2) . . . . ?
Ni1 P2 C19 C24 -10.3(2) . . . . ?
C25 P2 C19 C20 36.3(2) . . . . ?
C2 P2 C19 C20 -66.2(2) . . . . ?
Ni1 P2 C19 C20 166.90(18) . . . . ?
C24 C19 C20 C21 1.3(4) . . . . ?
P2 C19 C20 C21 -176.0(2) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C21 C22 C23 -1.1(4) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C20 C19 C24 C23 -1.7(4) . . . . ?
P2 C19 C24 C23 175.56(19) . . . . ?
C22 C23 C24 C19 0.8(4) . . . . ?
C19 P2 C25 C26 -120.2(2) . . . . ?
C2 P2 C25 C26 -19.6(2) . . . . ?
Ni1 P2 C25 C26 105.8(2) . . . . ?
C19 P2 C25 C30 63.5(2) . . . . ?
C2 P2 C25 C30 164.16(19) . . . . ?
Ni1 P2 C25 C30 -70.5(2) . . . . ?
C30 C25 C26 C27 1.4(4) . . . . ?
P2 C25 C26 C27 -174.8(2) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
C27 C28 C29 C30 0.6(4) . . . . ?
C28 C29 C30 C25 -0.1(4) . . . . ?
C26 C25 C30 C29 -0.9(4) . . . . ?
P2 C25 C30 C29 175.7(2) . . . . ?
C37 P3 C31 C36 123.1(3) . . . . ?
C3 P3 C31 C36 20.9(3) . . . . ?
Ni1 P3 C31 C36 -104.6(2) . . . . ?
C37 P3 C31 C32 -58.9(2) . . . . ?
C3 P3 C31 C32 -161.2(2) . . . . ?
Ni1 P3 C31 C32 73.3(2) . . . . ?
C36 C31 C32 C33 -0.6(4) . . . . ?
P3 C31 C32 C33 -178.7(2) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
C32 C33 C34 C35 1.0(5) . . . . ?
C33 C34 C35 C36 -0.9(6) . . . . ?
C32 C31 C36 C35 0.7(4) . . . . ?
P3 C31 C36 C35 178.6(2) . . . . ?
C34 C35 C36 C31 0.1(5) . . . . ?
C3 P3 C37 C38 -131.3(2) . . . . ?
C31 P3 C37 C38 127.4(2) . . . . ?
Ni1 P3 C37 C38 -6.9(2) . . . . ?
C3 P3 C37 C42 52.6(2) . . . . ?
C31 P3 C37 C42 -48.7(2) . . . . ?
Ni1 P3 C37 C42 176.96(17) . . . . ?
C42 C37 C38 C39 1.2(4) . . . . ?
P3 C37 C38 C39 -175.1(2) . . . . ?
C37 C38 C39 C40 -1.0(5) . . . . ?
C38 C39 C40 C41 0.2(5) . . . . ?
C39 C40 C41 C42 0.4(5) . . . . ?
C40 C41 C42 C37 -0.2(4) . . . . ?
C38 C37 C42 C41 -0.6(4) . . . . ?
P3 C37 C42 C41 175.6(2) . . . . ?
C49 P4 C43 C48 158.0(2) . . . . ?
C4 P4 C43 C48 56.4(2) . . . . ?
Ni1 P4 C43 C48 -68.3(2) . . . . ?
C49 P4 C43 C44 -23.2(3) . . . . ?
C4 P4 C43 C44 -124.8(2) . . . . ?
Ni1 P4 C43 C44 110.5(2) . . . . ?
C48 C43 C44 C45 -0.3(4) . . . . ?
P4 C43 C44 C45 -179.1(3) . . . . ?
C43 C44 C45 C46 0.3(5) . . . . ?
C44 C45 C46 C47 -0.6(5) . . . . ?
C45 C46 C47 C48 1.1(5) . . . . ?
C44 C43 C48 C47 0.7(4) . . . . ?
P4 C43 C48 C47 179.6(2) . . . . ?
C46 C47 C48 C43 -1.1(4) . . . . ?
C43 P4 C49 C50 -83.1(2) . . . . ?
C4 P4 C49 C50 17.6(2) . . . . ?
Ni1 P4 C49 C50 137.6(2) . . . . ?
C43 P4 C49 C54 96.3(2) . . . . ?
C4 P4 C49 C54 -163.00(19) . . . . ?
Ni1 P4 C49 C54 -43.0(2) . . . . ?
C54 C49 C50 C51 2.1(4) . . . . ?
P4 C49 C50 C51 -178.5(2) . . . . ?
C49 C50 C51 C52 -1.1(4) . . . . ?
C50 C51 C52 C53 -0.7(4) . . . . ?
C51 C52 C53 C54 1.4(4) . . . . ?
C52 C53 C54 C49 -0.3(4) . . . . ?
C50 C49 C54 C53 -1.5(4) . . . . ?
P4 C49 C54 C53 179.1(2) . . . . ?
