#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:26:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179110 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/72/4307203.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_4307203
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            'C57 H57 B2 F8 N Ni2 P4 S2'
_chemical_formula_weight         1235.06
_chemical_name_common            '[(SC3H6S)(Nidppe)2](BF4)2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.9140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1836(5)
_cell_length_b                   47.750(2)
_cell_length_c                   10.3067(4)
_cell_measurement_reflns_used    4224
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      22.843
_cell_measurement_theta_min      2.310
_cell_volume                     5705.4(4)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_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      143(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1750
_diffrn_reflns_av_sigmaI/netI    0.2054
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            45702
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.9145
_exptl_absorpt_correction_T_min  0.7412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 absorption correction applied
 using SADABS (Blessing, R. H. Acta Crystallogr., Sect. A 1995, 51, 33-38)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut prism'
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         13090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1783
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0657P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                6015
_reflns_number_total             13090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061740xsi20060913_033027_2.cif
_cod_data_source_block           p22
_cod_database_code               4307203
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.03022(7) 0.119643(17) 0.39888(8) 0.0251(2) Uani 1 1 d . . .
Ni2 Ni 0.79884(7) 0.140838(17) 0.32865(8) 0.0255(2) Uani 1 1 d . . .
P1 P 1.09895(14) 0.07892(3) 0.47847(17) 0.0270(4) Uani 1 1 d . . .
P2 P 1.13357(14) 0.11591(4) 0.26249(17) 0.0271(4) Uani 1 1 d . . .
P3 P 0.64181(14) 0.11770(3) 0.31776(17) 0.0268(4) Uani 1 1 d . . .
P4 P 0.69185(14) 0.16614(3) 0.16110(18) 0.0268(4) Uani 1 1 d . . .
S1 S 0.90350(13) 0.11814(4) 0.51431(16) 0.0283(4) Uani 1 1 d . . .
S2 S 0.96168(14) 0.16191(3) 0.32942(18) 0.0291(4) Uani 1 1 d . . .
C1 C 0.9358(7) 0.14712(15) 0.6354(8) 0.052(2) Uani 1 1 d . . .
H1A H 0.8616 0.1557 0.6346 0.073 Uiso 1 1 calc R . .
H1B H 0.9711 0.1391 0.7275 0.073 Uiso 1 1 calc R . .
C2 C 1.0121(9) 0.16994(19) 0.6166(9) 0.074(3) Uani 1 1 d . . .
H2A H 1.0082 0.1850 0.6810 0.104 Uiso 1 1 calc R . .
H2B H 1.0918 0.1625 0.6484 0.104 Uiso 1 1 calc R . .
C3 C 0.9990(7) 0.18331(15) 0.4873(8) 0.050(2) Uani 1 1 d . . .
H3A H 1.0721 0.1932 0.4945 0.071 Uiso 1 1 calc R . .
H3B H 0.9386 0.1979 0.4747 0.071 Uiso 1 1 calc R . .
C4 C 1.2042(5) 0.06644(13) 0.3974(7) 0.0293(15) Uani 1 1 d . . .
H4A H 1.2691 0.0571 0.4660 0.041 Uiso 1 1 calc R . .
H4B H 1.1674 0.0526 0.3255 0.041 Uiso 1 1 calc R . .
C5 C 1.2495(5) 0.09132(13) 0.3346(6) 0.0299(15) Uani 1 1 d . . .
H5A H 1.2810 0.0846 0.2625 0.042 Uiso 1 1 calc R . .
H5B H 1.3123 0.1008 0.4056 0.042 Uiso 1 1 calc R . .
C6 C 0.5176(5) 0.13713(13) 0.2062(6) 0.0287(15) Uani 1 1 d . . .
H6A H 0.4500 0.1246 0.1730 0.040 Uiso 1 1 calc R . .
H6B H 0.4967 0.1528 0.2568 0.040 Uiso 1 1 calc R . .
C7 C 0.5545(5) 0.14830(14) 0.0858(6) 0.0310(16) Uani 1 1 d . . .
H7A H 0.4961 0.1615 0.0302 0.043 Uiso 1 1 calc R . .
H7B H 0.5637 0.1327 0.0268 0.043 Uiso 1 1 calc R . .
C8 C 1.1820(5) 0.08209(14) 0.6585(6) 0.0271(15) Uani 1 1 d . . .
C9 C 1.2087(6) 0.05923(14) 0.7455(7) 0.0351(17) Uani 1 1 d . . .
H9 H 1.1779 0.0413 0.7138 0.042 Uiso 1 1 calc R . .
C10 C 1.2787(6) 0.06226(16) 0.8761(7) 0.0446(19) Uani 1 1 d . . .
H10 H 1.2972 0.0465 0.9352 0.054 Uiso 1 1 calc R . .
C11 C 1.3221(6) 0.08808(18) 0.9215(7) 0.048(2) Uani 1 1 d . . .
H11 H 1.3696 0.0902 1.0132 0.058 Uiso 1 1 calc R . .
C12 C 1.2986(6) 0.11092(16) 0.8382(7) 0.0415(19) Uani 1 1 d . . .
H12 H 1.3309 0.1286 0.8710 0.050 Uiso 1 1 calc R . .
C13 C 1.2278(5) 0.10813(15) 0.7062(7) 0.0339(17) Uani 1 1 d . . .
H13 H 1.2101 0.1240 0.6477 0.041 Uiso 1 1 calc R . .
C14 C 0.9937(6) 0.05154(13) 0.4622(7) 0.0314(16) Uani 1 1 d . . .
C15 C 0.9543(6) 0.03761(13) 0.3368(7) 0.0344(16) Uani 1 1 d . . .
H15 H 0.9880 0.0413 0.2667 0.041 Uiso 1 1 calc R . .
C16 C 0.8652(6) 0.01837(14) 0.3169(8) 0.0409(18) Uani 1 1 d . . .
H16 H 0.8377 0.0088 0.2323 0.049 Uiso 1 1 calc R . .
C17 C 0.8161(6) 0.01305(14) 0.4184(8) 0.0425(19) Uani 1 1 d . . .
H17 H 0.7568 -0.0006 0.4047 0.051 Uiso 1 1 calc R . .
C18 C 0.8530(6) 0.02751(15) 0.5397(8) 0.0439(19) Uani 1 1 d . . .
H18 H 0.8181 0.0242 0.6089 0.053 Uiso 1 1 calc R . .
C19 C 0.9408(6) 0.04684(14) 0.5605(7) 0.0360(17) Uani 1 1 d . . .
H19 H 0.9650 0.0570 0.6436 0.043 Uiso 1 1 calc R . .
C20 C 1.2002(6) 0.14663(14) 0.2188(8) 0.0353(17) Uani 1 1 d . . .
C21 C 1.1983(6) 0.15286(15) 0.0857(8) 0.0396(18) Uani 1 1 d . . .
H21 H 1.1595 0.1405 0.0140 0.048 Uiso 1 1 calc R . .
C22 C 1.2513(7) 0.17648(17) 0.0554(10) 0.057(2) Uani 1 1 d . . .
H22 H 1.2477 0.1806 -0.0360 0.069 Uiso 1 1 calc R . .
C23 C 1.3090(6) 0.19370(18) 0.1597(10) 0.058(2) Uani 1 1 d . . .
H23 H 1.3472 0.2097 0.1398 0.070 Uiso 1 1 calc R . .
C24 C 1.3138(6) 0.18859(15) 0.2947(10) 0.051(2) Uani 1 1 d . . .
H24 H 1.3534 0.2010 0.3655 0.061 Uiso 1 1 calc R . .
C25 C 1.2590(6) 0.16472(15) 0.3232(8) 0.0433(19) Uani 1 1 d . . .
H25 H 1.2618 0.1608 0.4145 0.052 Uiso 1 1 calc R . .
C26 C 1.0434(5) 0.10094(14) 0.1026(6) 0.0288(15) Uani 1 1 d . . .
C27 C 1.0652(6) 0.07470(14) 0.0573(7) 0.0338(17) Uani 1 1 d . . .
H27 H 1.1317 0.0646 0.1078 0.041 Uiso 1 1 calc R . .
C28 C 0.9915(6) 0.06317(15) -0.0599(7) 0.0423(19) Uani 1 1 d . . .
H28 H 1.0073 0.0453 -0.0905 0.051 Uiso 1 1 calc R . .
C29 C 0.8953(6) 0.07780(16) -0.1318(8) 0.0441(19) Uani 1 1 d . . .
H29 H 0.8436 0.0698 -0.2118 0.053 Uiso 1 1 calc R . .
C30 C 0.8725(6) 0.10407(14) -0.0893(7) 0.0345(16) Uani 1 1 d . . .
H30 H 0.8066 0.1143 -0.1410 0.041 Uiso 1 1 calc R . .
C31 C 0.9454(5) 0.11519(15) 0.0276(7) 0.0347(16) Uani 1 1 d . . .
H31 H 0.9286 0.1330 0.0580 0.042 Uiso 1 1 calc R . .
C32 C 0.6350(5) 0.08476(13) 0.2277(6) 0.0288(15) Uani 1 1 d . . .
C33 C 0.7058(6) 0.08084(14) 0.1456(7) 0.0367(17) Uani 1 1 d . . .
H33 H 0.7630 0.0945 0.1470 0.044 Uiso 1 1 calc R . .
C34 C 0.6950(6) 0.05803(16) 0.0634(8) 0.046(2) Uani 1 1 d . . .
H34 H 0.7446 0.0558 0.0089 0.055 Uiso 1 1 calc R . .
C35 C 0.6108(6) 0.03792(15) 0.0594(8) 0.0448(19) Uani 1 1 d . . .
H35 H 0.6019 0.0222 0.0006 0.054 Uiso 1 1 calc R . .
C36 C 0.5403(6) 0.04092(15) 0.1414(8) 0.0432(19) Uani 1 1 d . . .
H36 H 0.4841 0.0271 0.1413 0.052 Uiso 1 1 calc R . .
C37 C 0.5535(6) 0.06479(13) 0.2249(7) 0.0336(16) Uani 1 1 d . . .
H37 H 0.5049 0.0671 0.2806 0.040 Uiso 1 1 calc R . .
C38 C 0.6030(5) 0.10984(13) 0.4690(6) 0.0279(15) Uani 1 1 d . . .
C39 C 0.6384(6) 0.08493(13) 0.5409(7) 0.0323(16) Uani 1 1 d . . .
H39 H 0.6864 0.0722 0.5123 0.039 Uiso 1 1 calc R . .
C40 C 0.6034(6) 0.07863(15) 0.6549(7) 0.0393(18) Uani 1 1 d . . .
H40 H 0.6261 0.0615 0.7021 0.047 Uiso 1 1 calc R . .
C41 C 0.5370(6) 0.09697(15) 0.6982(7) 0.0390(18) Uani 1 1 d . . .
H41 H 0.5112 0.0922 0.7735 0.047 Uiso 1 1 calc R . .
C42 C 0.5070(6) 0.12231(16) 0.6344(7) 0.0394(18) Uani 1 1 d . . .
H42 H 0.4636 0.1353 0.6685 0.047 Uiso 1 1 calc R . .
C43 C 0.5393(5) 0.12908(14) 0.5207(7) 0.0327(16) Uani 1 1 d . . .
H43 H 0.5185 0.1467 0.4775 0.039 Uiso 1 1 calc R . .
C44 C 0.6490(5) 0.19773(14) 0.2326(7) 0.0310(16) Uani 1 1 d . . .
C45 C 0.6724(7) 0.20077(17) 0.3703(8) 0.059(2) Uani 1 1 d . . .
H45 H 0.7148 0.1868 0.4307 0.071 Uiso 1 1 calc R . .
C46 C 0.6343(9) 0.2241(2) 0.4202(9) 0.102(5) Uani 1 1 d . . .
H46 H 0.6482 0.2262 0.5156 0.123 Uiso 1 1 calc R . .
C47 C 0.5759(7) 0.24453(18) 0.3323(9) 0.066(3) Uani 1 1 d . . .
H47 H 0.5529 0.2611 0.3681 0.079 Uiso 1 1 calc R . .
C48 C 0.5508(6) 0.24164(14) 0.1975(8) 0.0403(18) Uani 1 1 d . . .
H48 H 0.5083 0.2557 0.1375 0.048 Uiso 1 1 calc R . .
C49 C 0.5878(6) 0.21797(13) 0.1470(7) 0.0385(18) Uani 1 1 d . . .
H49 H 0.5704 0.2157 0.0513 0.046 Uiso 1 1 calc R . .
C50 C 0.7389(5) 0.17852(14) 0.0211(7) 0.0309(16) Uani 1 1 d . . .
C51 C 0.8217(6) 0.19970(14) 0.0457(7) 0.0379(18) Uani 1 1 d . . .
H51 H 0.8560 0.2066 0.1356 0.046 Uiso 1 1 calc R . .
C52 C 0.8533(6) 0.21065(16) -0.0619(8) 0.0457(19) Uani 1 1 d . . .
H52 H 0.9084 0.2254 -0.0454 0.055 Uiso 1 1 calc R . .
C53 C 0.8060(6) 0.20052(17) -0.1929(7) 0.045(2) Uani 1 1 d . . .
H53 H 0.8313 0.2075 -0.2653 0.054 Uiso 1 1 calc R . .
C54 C 0.7230(6) 0.18051(17) -0.2168(7) 0.047(2) Uani 1 1 d . . .
H54 H 0.6875 0.1742 -0.3075 0.056 Uiso 1 1 calc R . .
C55 C 0.6888(6) 0.16903(15) -0.1120(7) 0.0396(18) Uani 1 1 d . . .
H55 H 0.6315 0.1548 -0.1306 0.048 Uiso 1 1 calc R . .
C56 C 0.1773(9) 0.2518(2) 0.3919(10) 0.082(3) Uani 1 1 d . . .
H56C H 0.1986 0.2321 0.4101 0.123 Uiso 1 1 calc R . .
H56D H 0.1644 0.2602 0.4728 0.123 Uiso 1 1 calc R . .
H56E H 0.2397 0.2618 0.3702 0.123 Uiso 1 1 calc R . .
C57 C 0.0753(10) 0.25373(19) 0.2805(11) 0.065(3) Uani 1 1 d . . .
N1 N -0.0070(8) 0.25527(19) 0.1895(11) 0.094(3) Uani 1 1 d . . .
B1 B 0.3558(8) 0.19444(17) 0.7078(10) 0.042(2) Uani 1 1 d . . .
B2 B 0.7676(8) -0.00689(17) 0.8496(9) 0.041(2) Uani 1 1 d . . .
F1 F 0.2873(6) 0.21659(12) 0.6624(7) 0.117(2) Uani 1 1 d . . .
F2 F 0.2986(5) 0.16984(12) 0.6806(7) 0.108(2) Uani 1 1 d . . .
F3 F 0.4089(4) 0.19690(12) 0.8413(5) 0.0851(18) Uani 1 1 d . . .
F4 F 0.4377(5) 0.19423(10) 0.6377(6) 0.0825(16) Uani 1 1 d . . .
F5 F 0.7127(5) 0.01728(10) 0.7887(5) 0.0747(15) Uani 1 1 d . . .
F6 F 0.7869(4) -0.00564(10) 0.9865(5) 0.0694(14) Uani 1 1 d . . .
F7 F 0.6980(4) -0.03011(9) 0.7969(5) 0.0612(13) Uani 1 1 d . . .
F8 F 0.8696(4) -0.00982(9) 0.8206(5) 0.0605(13) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
P2 Ni1 P1 86.44(7) . . ?
P2 Ni1 S2 95.85(7) . . ?
P1 Ni1 S2 176.86(8) . . ?
P2 Ni1 S1 169.89(8) . . ?
P1 Ni1 S1 91.11(7) . . ?
S2 Ni1 S1 87.00(7) . . ?
P2 Ni1 Ni2 126.00(6) . . ?
P1 Ni1 Ni2 130.13(6) . . ?
S2 Ni1 Ni2 49.80(5) . . ?
S1 Ni1 Ni2 49.91(5) . . ?
P4 Ni2 P3 86.49(7) . . ?
P4 Ni2 S2 93.87(7) . . ?
P3 Ni2 S2 175.61(8) . . ?
P4 Ni2 S1 174.06(7) . . ?
P3 Ni2 S1 93.38(7) . . ?
S2 Ni2 S1 86.72(7) . . ?
P4 Ni2 Ni1 134.14(6) . . ?
P3 Ni2 Ni1 127.73(6) . . ?
S2 Ni2 Ni1 49.64(5) . . ?
S1 Ni2 Ni1 49.72(4) . . ?
C14 P1 C8 108.1(3) . . ?
C14 P1 C4 107.4(3) . . ?
C8 P1 C4 104.1(3) . . ?
C14 P1 Ni1 115.6(2) . . ?
C8 P1 Ni1 109.8(2) . . ?
C4 P1 Ni1 111.2(2) . . ?
C20 P2 C5 106.0(3) . . ?
C20 P2 C26 106.6(3) . . ?
C5 P2 C26 107.1(3) . . ?
C20 P2 Ni1 119.5(2) . . ?
C5 P2 Ni1 108.8(2) . . ?
C26 P2 Ni1 108.1(2) . . ?
C38 P3 C32 106.2(3) . . ?
C38 P3 C6 105.1(3) . . ?
C32 P3 C6 102.6(3) . . ?
C38 P3 Ni2 121.3(2) . . ?
C32 P3 Ni2 111.5(2) . . ?
C6 P3 Ni2 108.4(2) . . ?
C50 P4 C44 104.6(3) . . ?
C50 P4 C7 106.7(3) . . ?
C44 P4 C7 102.6(3) . . ?
C50 P4 Ni2 123.6(2) . . ?
C44 P4 Ni2 108.3(2) . . ?
C7 P4 Ni2 109.0(2) . . ?
C1 S1 Ni1 107.6(3) . . ?
C1 S1 Ni2 99.5(3) . . ?
Ni1 S1 Ni2 80.37(6) . . ?
C3 S2 Ni1 104.6(3) . . ?
C3 S2 Ni2 103.3(3) . . ?
Ni1 S2 Ni2 80.57(6) . . ?
C2 C1 S1 118.7(6) . . ?
C3 C2 C1 123.4(8) . . ?
C2 C3 S2 119.6(6) . . ?
C5 C4 P1 109.5(4) . . ?
C4 C5 P2 109.8(4) . . ?
C7 C6 P3 106.8(4) . . ?
C6 C7 P4 106.0(4) . . ?
C9 C8 C13 119.2(6) . . ?
C9 C8 P1 122.6(5) . . ?
C13 C8 P1 118.1(5) . . ?
C10 C9 C8 120.4(7) . . ?
C9 C10 C11 119.6(7) . . ?
C12 C11 C10 121.5(7) . . ?
C11 C12 C13 119.5(7) . . ?
C12 C13 C8 119.9(7) . . ?
C19 C14 C15 119.8(6) . . ?
C19 C14 P1 122.0(5) . . ?
C15 C14 P1 117.5(5) . . ?
C16 C15 C14 118.7(7) . . ?
C17 C16 C15 120.8(7) . . ?
C18 C17 C16 119.9(7) . . ?
C17 C18 C19 119.9(7) . . ?
C14 C19 C18 120.7(7) . . ?
C25 C20 C21 118.4(6) . . ?
C25 C20 P2 118.4(6) . . ?
C21 C20 P2 123.2(6) . . ?
C22 C21 C20 121.9(8) . . ?
C23 C22 C21 118.5(8) . . ?
C22 C23 C24 122.3(8) . . ?
C23 C24 C25 118.4(8) . . ?
C20 C25 C24 120.6(8) . . ?
C31 C26 C27 118.4(6) . . ?
C31 C26 P2 119.2(5) . . ?
C27 C26 P2 122.2(5) . . ?
C28 C27 C26 121.0(6) . . ?
C29 C28 C27 119.2(7) . . ?
C28 C29 C30 120.8(7) . . ?
C31 C30 C29 119.5(7) . . ?
C30 C31 C26 121.1(7) . . ?
C37 C32 C33 118.2(6) . . ?
C37 C32 P3 122.2(5) . . ?
C33 C32 P3 119.2(5) . . ?
C34 C33 C32 121.7(7) . . ?
C33 C34 C35 119.9(7) . . ?
C36 C35 C34 119.9(7) . . ?
C35 C36 C37 118.8(7) . . ?
C32 C37 C36 121.5(7) . . ?
C39 C38 C43 118.1(6) . . ?
C39 C38 P3 121.0(5) . . ?
C43 C38 P3 120.9(5) . . ?
C38 C39 C40 120.2(6) . . ?
C41 C40 C39 120.2(7) . . ?
C40 C41 C42 120.6(7) . . ?
C41 C42 C43 120.5(7) . . ?
C42 C43 C38 120.1(6) . . ?
C49 C44 C45 119.6(6) . . ?
C49 C44 P4 119.5(5) . . ?
C45 C44 P4 120.9(5) . . ?
C44 C45 C46 119.4(8) . . ?
C45 C46 C47 119.9(8) . . ?
C48 C47 C46 121.4(7) . . ?
C47 C48 C49 118.8(7) . . ?
C44 C49 C48 121.0(7) . . ?
C55 C50 C51 119.2(7) . . ?
C55 C50 P4 121.9(5) . . ?
C51 C50 P4 118.8(5) . . ?
C52 C51 C50 119.5(7) . . ?
C53 C52 C51 121.0(7) . . ?
C54 C53 C52 119.1(7) . . ?
C53 C54 C55 121.6(7) . . ?
C54 C55 C50 119.5(7) . . ?
N1 C57 C56 179.5(14) . . ?
F3 B1 F1 110.1(8) . . ?
F3 B1 F2 110.3(8) . . ?
F1 B1 F2 112.8(8) . . ?
F3 B1 F4 109.7(7) . . ?
F1 B1 F4 107.0(7) . . ?
F2 B1 F4 106.9(7) . . ?
F6 B2 F8 110.6(7) . . ?
F6 B2 F5 109.9(6) . . ?
F8 B2 F5 109.3(6) . . ?
F6 B2 F7 109.2(7) . . ?
F8 B2 F7 108.4(6) . . ?
F5 B2 F7 109.5(7) . . ?
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 P2 2.1638(18) . ?
Ni1 P1 2.1754(18) . ?
Ni1 S2 2.2172(18) . ?
Ni1 S1 2.2214(17) . ?
Ni1 Ni2 2.8706(11) . ?
Ni2 P4 2.1808(18) . ?
Ni2 P3 2.1821(18) . ?
Ni2 S2 2.2225(17) . ?
Ni2 S1 2.2276(18) . ?
P1 C14 1.803(6) . ?
P1 C8 1.826(6) . ?
P1 C4 1.832(6) . ?
P2 C20 1.800(7) . ?
P2 C5 1.811(6) . ?
P2 C26 1.822(7) . ?
P3 C38 1.803(7) . ?
P3 C32 1.815(7) . ?
P3 C6 1.844(6) . ?
P4 C50 1.808(7) . ?
P4 C44 1.824(7) . ?
P4 C7 1.825(6) . ?
S1 C1 1.824(7) . ?
S2 C3 1.856(7) . ?
C1 C2 1.483(11) . ?
C2 C3 1.442(11) . ?
C4 C5 1.534(8) . ?
C6 C7 1.540(8) . ?
C8 C9 1.387(9) . ?
C8 C13 1.389(9) . ?
C9 C10 1.361(9) . ?
C10 C11 1.367(10) . ?
C11 C12 1.363(10) . ?
C12 C13 1.375(9) . ?
C14 C19 1.377(9) . ?
C14 C15 1.400(9) . ?
C15 C16 1.389(9) . ?
C16 C17 1.380(10) . ?
C17 C18 1.377(10) . ?
C18 C19 1.378(9) . ?
C20 C25 1.395(10) . ?
C20 C21 1.397(10) . ?
C21 C22 1.382(10) . ?
C22 C23 1.364(12) . ?
C23 C24 1.396(11) . ?
C24 C25 1.397(9) . ?
C26 C31 1.385(9) . ?
C26 C27 1.391(9) . ?
C27 C28 1.378(9) . ?
C28 C29 1.370(10) . ?
C29 C30 1.385(9) . ?
C30 C31 1.365(9) . ?
C32 C37 1.371(9) . ?
C32 C33 1.394(9) . ?
C33 C34 1.361(9) . ?
C34 C35 1.396(10) . ?
C35 C36 1.385(9) . ?
C36 C37 1.407(9) . ?
C38 C39 1.397(8) . ?
C38 C43 1.409(8) . ?
C39 C40 1.401(9) . ?
C40 C41 1.357(9) . ?
C41 C42 1.372(9) . ?
C42 C43 1.384(9) . ?
C44 C49 1.365(9) . ?
C44 C45 1.367(10) . ?
C45 C46 1.368(10) . ?
C46 C47 1.371(12) . ?
C47 C48 1.335(11) . ?
C48 C49 1.377(9) . ?
C50 C55 1.395(9) . ?
C50 C51 1.395(9) . ?
C51 C52 1.384(9) . ?
C52 C53 1.382(10) . ?
C53 C54 1.358(10) . ?
C54 C55 1.385(9) . ?
C56 C57 1.412(13) . ?
C57 N1 1.146(12) . ?
B1 F3 1.333(10) . ?
B1 F1 1.340(9) . ?
B1 F2 1.351(9) . ?
B1 F4 1.400(10) . ?
B2 F6 1.358(9) . ?
B2 F8 1.372(9) . ?
B2 F5 1.384(9) . ?
B2 F7 1.400(9) . ?
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 Ni2 P4 -17.86(11) . . . . ?
P1 Ni1 Ni2 P4 -138.65(10) . . . . ?
S2 Ni1 Ni2 P4 45.46(10) . . . . ?
S1 Ni1 Ni2 P4 173.90(10) . . . . ?
P2 Ni1 Ni2 P3 112.16(9) . . . . ?
P1 Ni1 Ni2 P3 -8.64(11) . . . . ?
S2 Ni1 Ni2 P3 175.47(10) . . . . ?
S1 Ni1 Ni2 P3 -56.08(9) . . . . ?
P2 Ni1 Ni2 S2 -63.31(9) . . . . ?
P1 Ni1 Ni2 S2 175.89(10) . . . . ?
S1 Ni1 Ni2 S2 128.45(9) . . . . ?
P2 Ni1 Ni2 S1 168.24(10) . . . . ?
P1 Ni1 Ni2 S1 47.44(9) . . . . ?
S2 Ni1 Ni2 S1 -128.45(9) . . . . ?
P2 Ni1 P1 C14 -119.7(3) . . . . ?
S2 Ni1 P1 C14 103.5(13) . . . . ?
S1 Ni1 P1 C14 50.5(3) . . . . ?
Ni2 Ni1 P1 C14 16.2(3) . . . . ?
P2 Ni1 P1 C8 117.7(2) . . . . ?
S2 Ni1 P1 C8 -19.1(14) . . . . ?
S1 Ni1 P1 C8 -72.1(2) . . . . ?
Ni2 Ni1 P1 C8 -106.4(2) . . . . ?
P2 Ni1 P1 C4 3.1(2) . . . . ?
S2 Ni1 P1 C4 -133.7(13) . . . . ?
S1 Ni1 P1 C4 173.3(2) . . . . ?
Ni2 Ni1 P1 C4 139.0(2) . . . . ?
P1 Ni1 P2 C20 -144.0(3) . . . . ?
S2 Ni1 P2 C20 33.8(3) . . . . ?
S1 Ni1 P2 C20 139.8(5) . . . . ?
Ni2 Ni1 P2 C20 77.1(3) . . . . ?
P1 Ni1 P2 C5 -22.1(2) . . . . ?
S2 Ni1 P2 C5 155.8(2) . . . . ?
S1 Ni1 P2 C5 -98.3(5) . . . . ?
Ni2 Ni1 P2 C5 -160.9(2) . . . . ?
P1 Ni1 P2 C26 93.9(2) . . . . ?
S2 Ni1 P2 C26 -88.2(2) . . . . ?
S1 Ni1 P2 C26 17.7(5) . . . . ?
Ni2 Ni1 P2 C26 -44.9(2) . . . . ?
P4 Ni2 P3 C38 -132.9(2) . . . . ?
S2 Ni2 P3 C38 132.3(10) . . . . ?
S1 Ni2 P3 C38 41.2(2) . . . . ?
Ni1 Ni2 P3 C38 80.5(3) . . . . ?
P4 Ni2 P3 C32 100.9(2) . . . . ?
S2 Ni2 P3 C32 6.1(11) . . . . ?
S1 Ni2 P3 C32 -85.0(2) . . . . ?
Ni1 Ni2 P3 C32 -45.7(2) . . . . ?
P4 Ni2 P3 C6 -11.3(2) . . . . ?
S2 Ni2 P3 C6 -106.1(10) . . . . ?
S1 Ni2 P3 C6 162.8(2) . . . . ?
Ni1 Ni2 P3 C6 -157.9(2) . . . . ?
P3 Ni2 P4 C50 -141.1(3) . . . . ?
S2 Ni2 P4 C50 34.5(3) . . . . ?
S1 Ni2 P4 C50 130.0(7) . . . . ?
Ni1 Ni2 P4 C50 1.5(3) . . . . ?
P3 Ni2 P4 C44 96.2(2) . . . . ?
S2 Ni2 P4 C44 -88.1(2) . . . . ?
S1 Ni2 P4 C44 7.3(8) . . . . ?
Ni1 Ni2 P4 C44 -121.1(2) . . . . ?
P3 Ni2 P4 C7 -14.7(2) . . . . ?
S2 Ni2 P4 C7 160.9(2) . . . . ?
S1 Ni2 P4 C7 -103.6(7) . . . . ?
Ni1 Ni2 P4 C7 127.9(2) . . . . ?
P2 Ni1 S1 C1 -166.9(5) . . . . ?
P1 Ni1 S1 C1 117.3(3) . . . . ?
S2 Ni1 S1 C1 -60.2(3) . . . . ?
Ni2 Ni1 S1 C1 -97.0(3) . . . . ?
P2 Ni1 S1 Ni2 -69.9(4) . . . . ?
P1 Ni1 S1 Ni2 -145.71(7) . . . . ?
S2 Ni1 S1 Ni2 36.80(6) . . . . ?
P4 Ni2 S1 C1 -26.1(8) . . . . ?
P3 Ni2 S1 C1 -114.7(3) . . . . ?
S2 Ni2 S1 C1 69.7(3) . . . . ?
Ni1 Ni2 S1 C1 106.4(3) . . . . ?
P4 Ni2 S1 Ni1 -132.6(7) . . . . ?
P3 Ni2 S1 Ni1 138.89(7) . . . . ?
S2 Ni2 S1 Ni1 -36.71(6) . . . . ?
P2 Ni1 S2 C3 -125.2(3) . . . . ?
P1 Ni1 S2 C3 11.4(14) . . . . ?
S1 Ni1 S2 C3 64.5(3) . . . . ?
Ni2 Ni1 S2 C3 101.4(3) . . . . ?
P2 Ni1 S2 Ni2 133.40(7) . . . . ?
P1 Ni1 S2 Ni2 -90.0(13) . . . . ?
S1 Ni1 S2 Ni2 -36.87(6) . . . . ?
P4 Ni2 S2 C3 107.9(3) . . . . ?
P3 Ni2 S2 C3 -157.5(10) . . . . ?
S1 Ni2 S2 C3 -66.1(3) . . . . ?
Ni1 Ni2 S2 C3 -102.9(3) . . . . ?
P4 Ni2 S2 Ni1 -149.16(7) . . . . ?
P3 Ni2 S2 Ni1 -54.7(10) . . . . ?
S1 Ni2 S2 Ni1 36.76(6) . . . . ?
Ni1 S1 C1 C2 15.4(8) . . . . ?
Ni2 S1 C1 C2 -67.4(7) . . . . ?
S1 C1 C2 C3 47.0(12) . . . . ?
C1 C2 C3 S2 -40.0(12) . . . . ?
Ni1 S2 C3 C2 -26.9(8) . . . . ?
Ni2 S2 C3 C2 56.6(7) . . . . ?
C14 P1 C4 C5 147.7(4) . . . . ?
C8 P1 C4 C5 -97.8(5) . . . . ?
Ni1 P1 C4 C5 20.2(5) . . . . ?
P1 C4 C5 P2 -37.5(5) . . . . ?
C20 P2 C5 C4 170.4(5) . . . . ?
C26 P2 C5 C4 -76.1(5) . . . . ?
Ni1 P2 C5 C4 40.6(5) . . . . ?
C38 P3 C6 C7 171.3(4) . . . . ?
C32 P3 C6 C7 -77.8(5) . . . . ?
Ni2 P3 C6 C7 40.2(5) . . . . ?
P3 C6 C7 P4 -51.0(5) . . . . ?
C50 P4 C7 C6 178.3(4) . . . . ?
C44 P4 C7 C6 -72.0(5) . . . . ?
Ni2 P4 C7 C6 42.7(5) . . . . ?
C14 P1 C8 C9 34.5(6) . . . . ?
C4 P1 C8 C9 -79.5(6) . . . . ?
Ni1 P1 C8 C9 161.5(5) . . . . ?
C14 P1 C8 C13 -150.8(5) . . . . ?
C4 P1 C8 C13 95.2(5) . . . . ?
Ni1 P1 C8 C13 -23.9(5) . . . . ?
C13 C8 C9 C10 0.1(10) . . . . ?
P1 C8 C9 C10 174.6(5) . . . . ?
C8 C9 C10 C11 0.5(11) . . . . ?
C9 C10 C11 C12 -1.2(11) . . . . ?
C10 C11 C12 C13 1.4(11) . . . . ?
C11 C12 C13 C8 -0.8(10) . . . . ?
C9 C8 C13 C12 0.1(9) . . . . ?
P1 C8 C13 C12 -174.7(5) . . . . ?
C8 P1 C14 C19 34.9(6) . . . . ?
C4 P1 C14 C19 146.7(5) . . . . ?
Ni1 P1 C14 C19 -88.6(6) . . . . ?
C8 P1 C14 C15 -154.2(5) . . . . ?
C4 P1 C14 C15 -42.4(6) . . . . ?
Ni1 P1 C14 C15 82.4(5) . . . . ?
C19 C14 C15 C16 -2.6(10) . . . . ?
P1 C14 C15 C16 -173.8(5) . . . . ?
C14 C15 C16 C17 0.0(10) . . . . ?
C15 C16 C17 C18 2.0(11) . . . . ?
C16 C17 C18 C19 -1.4(11) . . . . ?
C15 C14 C19 C18 3.2(10) . . . . ?
P1 C14 C19 C18 174.0(5) . . . . ?
C17 C18 C19 C14 -1.2(11) . . . . ?
C5 P2 C20 C25 -76.5(6) . . . . ?
C26 P2 C20 C25 169.6(5) . . . . ?
Ni1 P2 C20 C25 46.8(6) . . . . ?
C5 P2 C20 C21 101.8(6) . . . . ?
C26 P2 C20 C21 -12.1(7) . . . . ?
Ni1 P2 C20 C21 -134.9(5) . . . . ?
C25 C20 C21 C22 -1.0(10) . . . . ?
P2 C20 C21 C22 -179.3(6) . . . . ?
C20 C21 C22 C23 1.5(11) . . . . ?
C21 C22 C23 C24 -1.5(12) . . . . ?
C22 C23 C24 C25 1.0(12) . . . . ?
C21 C20 C25 C24 0.5(10) . . . . ?
P2 C20 C25 C24 178.9(5) . . . . ?
C23 C24 C25 C20 -0.5(11) . . . . ?
C20 P2 C26 C31 -68.8(6) . . . . ?
C5 P2 C26 C31 178.0(5) . . . . ?
Ni1 P2 C26 C31 60.9(5) . . . . ?
C20 P2 C26 C27 115.6(6) . . . . ?
C5 P2 C26 C27 2.4(6) . . . . ?
Ni1 P2 C26 C27 -114.7(5) . . . . ?
C31 C26 C27 C28 0.4(10) . . . . ?
P2 C26 C27 C28 176.0(5) . . . . ?
C26 C27 C28 C29 -0.4(11) . . . . ?
C27 C28 C29 C30 1.0(11) . . . . ?
C28 C29 C30 C31 -1.6(11) . . . . ?
C29 C30 C31 C26 1.6(10) . . . . ?
C27 C26 C31 C30 -1.0(10) . . . . ?
P2 C26 C31 C30 -176.8(5) . . . . ?
C38 P3 C32 C37 36.2(6) . . . . ?
C6 P3 C32 C37 -73.9(6) . . . . ?
Ni2 P3 C32 C37 170.3(5) . . . . ?
C38 P3 C32 C33 -151.5(5) . . . . ?
C6 P3 C32 C33 98.4(5) . . . . ?
Ni2 P3 C32 C33 -17.4(6) . . . . ?
C37 C32 C33 C34 0.5(10) . . . . ?
P3 C32 C33 C34 -172.2(6) . . . . ?
C32 C33 C34 C35 0.4(11) . . . . ?
C33 C34 C35 C36 -1.5(11) . . . . ?
C34 C35 C36 C37 1.6(11) . . . . ?
C33 C32 C37 C36 -0.3(10) . . . . ?
P3 C32 C37 C36 172.1(5) . . . . ?
C35 C36 C37 C32 -0.8(11) . . . . ?
C32 P3 C38 C39 37.6(6) . . . . ?
C6 P3 C38 C39 145.8(5) . . . . ?
Ni2 P3 C38 C39 -91.0(5) . . . . ?
C32 P3 C38 C43 -144.6(5) . . . . ?
C6 P3 C38 C43 -36.3(6) . . . . ?
Ni2 P3 C38 C43 86.9(5) . . . . ?
C43 C38 C39 C40 4.8(10) . . . . ?
P3 C38 C39 C40 -177.3(5) . . . . ?
C38 C39 C40 C41 -1.5(10) . . . . ?
C39 C40 C41 C42 -2.4(11) . . . . ?
C40 C41 C42 C43 3.0(11) . . . . ?
C41 C42 C43 C38 0.4(10) . . . . ?
C39 C38 C43 C42 -4.2(9) . . . . ?
P3 C38 C43 C42 177.9(5) . . . . ?
C50 P4 C44 C49 41.9(6) . . . . ?
C7 P4 C44 C49 -69.4(6) . . . . ?
Ni2 P4 C44 C49 175.5(5) . . . . ?
C50 P4 C44 C45 -141.3(6) . . . . ?
C7 P4 C44 C45 107.4(6) . . . . ?
Ni2 P4 C44 C45 -7.7(7) . . . . ?
C49 C44 C45 C46 -0.1(13) . . . . ?
P4 C44 C45 C46 -176.9(8) . . . . ?
C44 C45 C46 C47 -1.8(16) . . . . ?
C45 C46 C47 C48 2.9(17) . . . . ?
C46 C47 C48 C49 -2.0(14) . . . . ?
C45 C44 C49 C48 1.0(11) . . . . ?
P4 C44 C49 C48 177.9(5) . . . . ?
C47 C48 C49 C44 0.0(12) . . . . ?
C44 P4 C50 C55 -122.3(6) . . . . ?
C7 P4 C50 C55 -14.0(6) . . . . ?
Ni2 P4 C50 C55 113.4(5) . . . . ?
C44 P4 C50 C51 52.8(6) . . . . ?
C7 P4 C50 C51 161.1(5) . . . . ?
Ni2 P4 C50 C51 -71.5(6) . . . . ?
C55 C50 C51 C52 -0.7(10) . . . . ?
P4 C50 C51 C52 -175.9(5) . . . . ?
C50 C51 C52 C53 -1.4(11) . . . . ?
C51 C52 C53 C54 3.4(12) . . . . ?
C52 C53 C54 C55 -3.3(12) . . . . ?
C53 C54 C55 C50 1.2(11) . . . . ?
C51 C50 C55 C54 0.8(10) . . . . ?
P4 C50 C55 C54 175.9(5) . . . . ?
