#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:46:23 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179989 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/83/7028397.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_7028397
loop_
_publ_author_name
'Wu, Xin-Yi'
'Ren, Zhi-Gang'
'Lang, Jian-Ping'
_publ_section_title
;
 Ni(II) tetraphosphine complexes as catalysts/initiators in the ring
 opening polymerization of ε-caprolactone.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1716
_journal_page_last               1723
_journal_paper_doi               10.1039/c3dt52412d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C64 H72 N4 Ni2 P4 S4, 5(C6 H14), 2(P F6)'
_chemical_formula_sum            'C94 H142 F12 N4 Ni2 P6 S4'
_chemical_formula_weight         1987.60
_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                 103.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.598(3)
_cell_length_b                   13.682(3)
_cell_length_c                   22.288(4)
_cell_measurement_reflns_used    22342
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5593
_cell_measurement_theta_min      3.0616
_cell_volume                     5228.0(18)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC,2004)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       /w
_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  0.0741
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41251
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.7963
_exptl_absorpt_correction_T_min  0.6802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         9180
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0843
_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)+(0.1182P)²+6.0504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.2439
_reflns_number_gt                6787
_reflns_number_total             9180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52412d.txt
_cod_data_source_block           1^.^5C~6~H~14~
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5228.0(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7028397
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
Ni1 Ni 0.27692(3) 0.34052(4) 0.47265(3) 0.0386(2) Uani 1 1 d .
S1 S 0.39416(7) 0.31642(11) 0.53118(6) 0.0526(4) Uani 1 1 d .
S2 S 0.34681(8) 0.34075(13) 0.40219(7) 0.0592(4) Uani 1 1 d .
P1 P 0.21716(7) 0.32846(8) 0.54766(6) 0.0359(3) Uani 1 1 d .
P2 P 0.16869(7) 0.36926(9) 0.40681(6) 0.0395(3) Uani 1 1 d .
P3 P 0.21871(12) 0.77611(14) 0.05760(16) 0.1093(9) Uani 1 1 d .
F1 F 0.1437(4) 0.7319(6) 0.0189(4) 0.203(4) Uani 1 1 d .
F2 F 0.2250(6) 0.8571(5) 0.0122(4) 0.209(4) Uani 1 1 d .
F3 F 0.2113(4) 0.6989(3) 0.1079(3) 0.141(2) Uani 1 1 d .
F4 F 0.2932(3) 0.8200(4) 0.1012(5) 0.190(4) Uani 1 1 d .
F5 F 0.2712(4) 0.7056(4) 0.0305(4) 0.165(3) Uani 1 1 d .
F6 F 0.1695(3) 0.8509(4) 0.0899(4) 0.159(3) Uani 1 1 d .
N1 N 0.0791(2) 0.4109(3) 0.48759(18) 0.0388(9) Uani 1 1 d .
N2 N 0.4985(3) 0.3220(4) 0.4592(2) 0.0644(14) Uani 1 1 d .
C1 C 0.1368(3) 0.4139(3) 0.5457(2) 0.0393(11) Uani 1 1 d .
H1A H 0.1113 0.3983 0.5794 0.047 Uiso 1 1 calc R
H1B H 0.1578 0.4803 0.5525 0.047 Uiso 1 1 calc R
C2 C 0.1049(3) 0.4547(3) 0.4365(2) 0.0404(11) Uani 1 1 d .
H2A H 0.1333 0.5152 0.4501 0.049 Uiso 1 1 calc R
H2B H 0.0595 0.4711 0.4036 0.049 Uiso 1 1 calc R
C3 C 0.0010(3) 0.4456(3) 0.4928(2) 0.0416(11) Uani 1 1 d .
H3A H -0.0153 0.4085 0.5253 0.050 Uiso 1 1 calc R
H3B H -0.0366 0.4322 0.4540 0.050 Uiso 1 1 calc R
C4 C 0.2748(3) 0.3521(4) 0.6252(3) 0.0459(12) Uani 1 1 d .
C5 C 0.2794(4) 0.2873(4) 0.6732(3) 0.0618(15) Uani 1 1 d .
H5 H 0.2548 0.2261 0.6665 0.074 Uiso 1 1 calc R
C6 C 0.3208(5) 0.3134(6) 0.7316(3) 0.083(2) Uani 1 1 d .
H6 H 0.3241 0.2694 0.7644 0.100 Uiso 1 1 calc R
C7 C 0.3568(4) 0.4023(7) 0.7421(3) 0.085(2) Uani 1 1 d .
H7 H 0.3849 0.4189 0.7819 0.102 Uiso 1 1 calc R
C8 C 0.3521(4) 0.4668(6) 0.6949(3) 0.0770(19) Uani 1 1 d .
H8 H 0.3757 0.5285 0.7024 0.092 Uiso 1 1 calc R
C9 C 0.3123(3) 0.4419(4) 0.6354(3) 0.0562(14) Uani 1 1 d .
H9 H 0.3109 0.4854 0.6025 0.067 Uiso 1 1 calc R
C10 C 0.1773(3) 0.2062(3) 0.5492(2) 0.0428(11) Uani 1 1 d .
C11 C 0.2281(3) 0.1277(4) 0.5536(3) 0.0551(14) Uani 1 1 d .
H11 H 0.2813 0.1393 0.5559 0.066 Uiso 1 1 calc R
C12 C 0.2018(4) 0.0333(4) 0.5545(3) 0.0618(16) Uani 1 1 d .
H12 H 0.2368 -0.0193 0.5579 0.074 Uiso 1 1 calc R
C13 C 0.1237(4) 0.0167(4) 0.5503(3) 0.0641(16) Uani 1 1 d .
H13 H 0.1053 -0.0477 0.5509 0.077 Uiso 1 1 calc R
C14 C 0.0724(4) 0.0933(4) 0.5453(3) 0.0579(14) Uani 1 1 d .
H14 H 0.0191 0.0809 0.5421 0.069 Uiso 1 1 calc R
C15 C 0.0985(3) 0.1888(4) 0.5451(3) 0.0493(12) Uani 1 1 d .
H15 H 0.0633 0.2412 0.5422 0.059 Uiso 1 1 calc R
C16 C 0.1770(3) 0.4288(4) 0.3354(2) 0.0435(11) Uani 1 1 d .
C17 C 0.1589(4) 0.3820(5) 0.2790(3) 0.0619(15) Uani 1 1 d .
H17 H 0.1421 0.3166 0.2767 0.074 Uiso 1 1 calc R
C18 C 0.1652(4) 0.4303(5) 0.2262(3) 0.0716(18) Uani 1 1 d .
H18 H 0.1531 0.3974 0.1882 0.086 Uiso 1 1 calc R
C19 C 0.1883(4) 0.5233(6) 0.2283(3) 0.0731(19) Uani 1 1 d .
H19 H 0.1915 0.5556 0.1918 0.088 Uiso 1 1 calc R
C20 C 0.2077(4) 0.5729(5) 0.2842(4) 0.077(2) Uani 1 1 d .
H20 H 0.2246 0.6382 0.2854 0.093 Uiso 1 1 calc R
C21 C 0.2019(3) 0.5257(5) 0.3381(3) 0.0643(16) Uani 1 1 d .
H21 H 0.2147 0.5587 0.3761 0.077 Uiso 1 1 calc R
C22 C 0.1104(3) 0.2604(4) 0.3862(2) 0.0440(12) Uani 1 1 d .
C23 C 0.0302(3) 0.2640(5) 0.3664(3) 0.0639(16) Uani 1 1 d .
H23 H 0.0048 0.3249 0.3612 0.077 Uiso 1 1 calc R
C24 C -0.0128(4) 0.1800(6) 0.3541(4) 0.080(2) Uani 1 1 d .
H24 H -0.0672 0.1834 0.3398 0.096 Uiso 1 1 calc R
C25 C 0.0243(4) 0.0892(5) 0.3630(3) 0.077(2) Uani 1 1 d .
H25 H -0.0051 0.0313 0.3561 0.093 Uiso 1 1 calc R
C26 C 0.1026(4) 0.0852(5) 0.3817(3) 0.0705(18) Uani 1 1 d .
H26 H 0.1280 0.0243 0.3864 0.085 Uiso 1 1 calc R
C27 C 0.1463(4) 0.1712(4) 0.3940(3) 0.0574(14) Uani 1 1 d .
H27 H 0.2008 0.1676 0.4078 0.069 Uiso 1 1 calc R
C28 C 0.4258(3) 0.3240(4) 0.4631(3) 0.0518(13) Uani 1 1 d .
C29 C 0.5194(4) 0.3394(8) 0.3979(4) 0.103(3) Uani 1 1 d .
H29A H 0.4792 0.3798 0.3717 0.124 Uiso 1 1 calc R
H29B H 0.5691 0.3745 0.4043 0.124 Uiso 1 1 calc R
C30 C 0.5256(6) 0.2482(10) 0.3683(5) 0.142(4) Uani 1 1 d .
H30A H 0.5675 0.2101 0.3932 0.214 Uiso 1 1 calc R
H30B H 0.5365 0.2599 0.3282 0.214 Uiso 1 1 calc R
H30C H 0.4769 0.2126 0.3634 0.214 Uiso 1 1 calc R
C31 C 0.5621(3) 0.3088(5) 0.5126(3) 0.0660(17) Uani 1 1 d .
H31A H 0.6033 0.2699 0.5010 0.079 Uiso 1 1 calc R
H31B H 0.5433 0.2728 0.5444 0.079 Uiso 1 1 calc R
C32 C 0.5954(4) 0.4058(6) 0.5385(4) 0.099(3) Uani 1 1 d .
H32A H 0.6151 0.4410 0.5074 0.148 Uiso 1 1 calc R
H32B H 0.6376 0.3946 0.5741 0.148 Uiso 1 1 calc R
H32C H 0.5549 0.4440 0.5505 0.148 Uiso 1 1 calc R
C33 C 0.1687(13) -0.1048(17) 0.2319(10) 0.267(9) Uiso 1 1 d .
H33A H 0.2232 -0.1167 0.2504 0.401 Uiso 1 1 calc R
H33B H 0.1566 -0.1291 0.1899 0.401 Uiso 1 1 calc R
H33C H 0.1365 -0.1382 0.2555 0.401 Uiso 1 1 calc R
C34 C 0.1540(8) -0.0057(10) 0.2317(6) 0.150(4) Uiso 1 1 d .
H34A H 0.1904 0.0266 0.2107 0.180 Uiso 1 1 calc R
H34B H 0.1669 0.0167 0.2746 0.180 Uiso 1 1 calc R
C35 C 0.0791(6) 0.0277(7) 0.2049(5) 0.115(3) Uiso 1 1 d .
H35A H 0.0425 -0.0024 0.2267 0.138 Uiso 1 1 calc R
H35B H 0.0653 0.0043 0.1622 0.138 Uiso 1 1 calc R
C36 C 0.0676(6) 0.1309(8) 0.2044(5) 0.121(3) Uiso 1 1 d .
H36A H 0.1068 0.1610 0.1852 0.145 Uiso 1 1 calc R
H36B H 0.0783 0.1533 0.2472 0.145 Uiso 1 1 calc R
C37 C -0.0081(7) 0.1683(9) 0.1735(6) 0.142(4) Uiso 1 1 d .
H37A H -0.0459 0.1341 0.1922 0.170 Uiso 1 1 calc R
H37B H -0.0169 0.1444 0.1310 0.170 Uiso 1 1 calc R
C38 C -0.0341(8) 0.2759(10) 0.1684(6) 0.165(5) Uiso 1 1 d .
H38A H -0.0898 0.2794 0.1513 0.247 Uiso 1 1 calc R
H38B H -0.0066 0.3107 0.1418 0.247 Uiso 1 1 calc R
H38C H -0.0222 0.3055 0.2090 0.247 Uiso 1 1 calc R
C39 C 0.4126(12) 1.0584(16) 0.6707(11) 0.244(9) Uiso 1 1 d D
C40 C 0.4085(12) 1.0310(16) 0.7279(11) 0.236(8) Uiso 1 1 d D
C41 C 0.4110(11) 0.9238(16) 0.7401(10) 0.221(7) Uiso 1 1 d D
C42 C 0.4227(17) 0.876(2) 0.7972(13) 0.306(12) Uiso 1 1 d D
C43 C 0.4383(16) 0.767(2) 0.8068(12) 0.289(11) Uiso 1 1 d D
C44 C 0.3709(16) 0.7125(19) 0.7954(11) 0.275(10) Uiso 1 1 d D
C45 C 0.4622(10) -0.004(2) 0.4817(11) 0.263(10) Uiso 1 1 d D
C46 C 0.3866(17) 0.014(2) 0.4576(15) 0.334(15) Uiso 1 1 d D
C47 C 0.3222(14) -0.0047(16) 0.4173(11) 0.243(9) Uiso 1 1 d 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'
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
P2 Ni1 P1 91.77(5) . .
P2 Ni1 S2 93.66(6) . .
P1 Ni1 S2 173.62(6) . .
P2 Ni1 S1 173.26(6) . .
P1 Ni1 S1 94.83(6) . .
S2 Ni1 S1 79.82(6) . .
C28 S1 Ni1 85.15(19) . .
C28 S2 Ni1 85.36(19) . .
C10 P1 C4 106.2(2) . .
C10 P1 C1 106.8(2) . .
C4 P1 C1 99.8(2) . .
C10 P1 Ni1 109.91(17) . .
C4 P1 Ni1 116.94(17) . .
C1 P1 Ni1 116.07(17) . .
C22 P2 C16 107.4(2) . .
C22 P2 C2 104.8(2) . .
C16 P2 C2 101.9(2) . .
C22 P2 Ni1 112.63(18) . .
C16 P2 Ni1 116.22(16) . .
C2 P2 Ni1 112.73(17) . .
F2 P3 F1 95.5(6) . .
F2 P3 F5 93.2(5) . .
F1 P3 F5 92.8(5) . .
F2 P3 F4 87.5(5) . .
F1 P3 F4 176.0(6) . .
F5 P3 F4 89.5(4) . .
F2 P3 F3 175.6(5) . .
F1 P3 F3 86.3(4) . .
F5 P3 F3 90.7(3) . .
F4 P3 F3 90.5(5) . .
F2 P3 F6 87.8(4) . .
F1 P3 F6 91.2(5) . .
F5 P3 F6 175.8(5) . .
F4 P3 F6 86.4(4) . .
F3 P3 F6 88.2(4) . .
C2 N1 C1 114.1(4) . .
C2 N1 C3 112.9(4) . .
C1 N1 C3 113.2(4) . .
C28 N2 C31 122.5(5) . .
C28 N2 C29 120.0(5) . .
C31 N2 C29 117.5(5) . .
N1 C1 P1 112.6(3) . .
N1 C1 H1A 109.1 . .
P1 C1 H1A 109.1 . .
N1 C1 H1B 109.1 . .
P1 C1 H1B 109.1 . .
H1A C1 H1B 107.8 . .
N1 C2 P2 110.1(3) . .
N1 C2 H2A 109.6 . .
P2 C2 H2A 109.6 . .
N1 C2 H2B 109.6 . .
P2 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
N1 C3 C3 113.3(5) . 3_566
N1 C3 H3A 108.9 . .
C3 C3 H3A 108.9 3_566 .
N1 C3 H3B 108.9 . .
C3 C3 H3B 108.9 3_566 .
H3A C3 H3B 107.7 . .
C5 C4 C9 119.9(5) . .
C5 C4 P1 123.0(4) . .
C9 C4 P1 117.0(4) . .
C4 C5 C6 119.3(6) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C7 C6 C5 121.0(7) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C8 C7 C6 119.9(6) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C7 C8 C9 120.4(7) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C4 C9 C8 119.4(6) . .
C4 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C11 C10 C15 119.3(5) . .
C11 C10 P1 118.0(4) . .
C15 C10 P1 122.7(4) . .
C12 C11 C10 121.1(5) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C11 C12 C13 119.3(6) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C14 C13 C12 120.5(5) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C15 120.6(5) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C14 C15 C10 119.2(5) . .
C14 C15 H15 120.4 . .
C10 C15 H15 120.4 . .
C17 C16 C21 119.1(5) . .
C17 C16 P2 122.7(4) . .
C21 C16 P2 118.3(4) . .
C18 C17 C16 120.6(6) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C19 C18 C17 120.6(6) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 120.6(6) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C21 C20 C19 119.8(7) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C20 C21 C16 119.3(6) . .
C20 C21 H21 120.4 . .
C16 C21 H21 120.4 . .
C27 C22 C23 118.9(5) . .
C27 C22 P2 118.9(4) . .
C23 C22 P2 122.1(4) . .
C24 C23 C22 120.8(6) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C23 C24 C25 119.9(6) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C25 C24 119.5(6) . .
C26 C25 H25 120.3 . .
C24 C25 H25 120.3 . .
C25 C26 C27 120.4(6) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C22 C27 C26 120.5(6) . .
C22 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
N2 C28 S2 125.4(5) . .
N2 C28 S1 124.8(4) . .
S2 C28 S1 109.6(3) . .
C30 C29 N2 109.8(9) . .
C30 C29 H29A 109.7 . .
N2 C29 H29A 109.7 . .
C30 C29 H29B 109.7 . .
N2 C29 H29B 109.7 . .
H29A C29 H29B 108.2 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N2 C31 C32 111.4(6) . .
N2 C31 H31A 109.3 . .
C32 C31 H31A 109.3 . .
N2 C31 H31B 109.3 . .
C32 C31 H31B 109.3 . .
H31A C31 H31B 108.0 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C34 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C33 C34 C35 118.7(14) . .
C33 C34 H34A 107.6 . .
C35 C34 H34A 107.6 . .
C33 C34 H34B 107.6 . .
C35 C34 H34B 107.6 . .
H34A C34 H34B 107.1 . .
C34 C35 C36 116.5(10) . .
C34 C35 H35A 108.2 . .
C36 C35 H35A 108.2 . .
C34 C35 H35B 108.2 . .
C36 C35 H35B 108.2 . .
H35A C35 H35B 107.3 . .
C35 C36 C37 117.8(10) . .
C35 C36 H36A 107.8 . .
C37 C36 H36A 107.8 . .
C35 C36 H36B 107.8 . .
C37 C36 H36B 107.8 . .
H36A C36 H36B 107.2 . .
C36 C37 C38 126.8(11) . .
C36 C37 H37A 105.6 . .
C38 C37 H37A 105.6 . .
C36 C37 H37B 105.6 . .
C38 C37 H37B 105.6 . .
H37A C37 H37B 106.1 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C39 C40 C41 116(2) . .
C42 C41 C40 128(2) . .
C41 C42 C43 125(3) . .
C44 C43 C42 113(3) . .
C46 C45 C45 161(4) . 3_656
C47 C46 C45 150(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 P2 2.1619(15) .
Ni1 P1 2.1729(15) .
Ni1 S2 2.2025(16) .
Ni1 S1 2.2029(16) .
S1 C28 1.733(6) .
S2 C28 1.725(6) .
P1 C10 1.817(5) .
P1 C4 1.824(6) .
P1 C1 1.828(4) .
P2 C22 1.808(5) .
P2 C16 1.822(5) .
P2 C2 1.844(5) .
P3 F2 1.522(7) .
P3 F1 1.529(7) .
P3 F5 1.550(6) .
P3 F4 1.564(7) .
P3 F3 1.568(6) .
P3 F6 1.612(7) .
N1 C2 1.448(6) .
N1 C1 1.456(6) .
N1 C3 1.482(6) .
N2 C28 1.302(7) .
N2 C31 1.449(8) .
N2 C29 1.512(10) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C3 C3 1.526(9) 3_566
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C4 C5 1.379(8) .
C4 C9 1.388(7) .
C5 C6 1.386(9) .
C5 H5 0.9400 .
C6 C7 1.367(11) .
C6 H6 0.9400 .
C7 C8 1.361(10) .
C7 H7 0.9400 .
C8 C9 1.394(8) .
C8 H8 0.9400 .
C9 H9 0.9400 .
C10 C11 1.386(7) .
C10 C15 1.390(7) .
C11 C12 1.373(8) .
C11 H11 0.9400 .
C12 C13 1.376(9) .
C12 H12 0.9400 .
C13 C14 1.371(8) .
C13 H13 0.9400 .
C14 C15 1.385(7) .
C14 H14 0.9400 .
C15 H15 0.9400 .
C16 C17 1.382(8) .
C16 C21 1.393(8) .
C17 C18 1.377(9) .
C17 H17 0.9400 .
C18 C19 1.332(10) .
C18 H18 0.9400 .
C19 C20 1.391(10) .
C19 H19 0.9400 .
C20 C21 1.389(9) .
C20 H20 0.9400 .
C21 H21 0.9400 .
C22 C27 1.368(8) .
C22 C23 1.381(7) .
C23 C24 1.370(9) .
C23 H23 0.9400 .
C24 C25 1.397(10) .
C24 H24 0.9400 .
C25 C26 1.348(10) .
C25 H25 0.9400 .
C26 C27 1.398(8) .
C26 H26 0.9400 .
C27 H27 0.9400 .
C29 C30 1.427(14) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30 H30C 0.9700 .
C31 C32 1.511(10) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 H32C 0.9700 .
C33 C34 1.38(2) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 H33C 0.9700 .
C34 C35 1.396(14) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C35 C36 1.427(13) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 C37 1.448(14) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 C38 1.538(15) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C38 H38C 0.9700 .
C39 C40 1.35(2) .
C40 C41 1.49(2) .
C41 C42 1.40(2) .
C42 C43 1.52(3) .
C43 C44 1.38(2) .
C45 C46 1.34(3) .
C45 C45 1.40(3) 3_656
C46 C47 1.30(3) .
