#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:34:10 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257639 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/97/7059702.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_7059702
loop_
_publ_author_name
'Kumari, Kavita'
'Kumar, Saurabh'
'Singh, Krishna Nand'
'Drew, Michael G. B.'
'Singh, Nanhai'
_publ_section_title
;
 Synthesis and characterization of new square planar heteroleptic cationic
 complexes [Ni(ii) β-oxodithioester-dppe]+; their use as a catalyst for
 Chan--Lam coupling
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12143
_journal_page_last               12153
_journal_paper_doi               10.1039/D0NJ01139H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C40 H35 F6 Ni O P3 S2'
_chemical_formula_weight         861.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-08-05 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.960(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1751(6)
_cell_length_b                   12.1847(6)
_cell_length_c                   28.1335(15)
_cell_measurement_reflns_used    23604
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.564
_cell_volume                     3760.9(3)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material
'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            23604
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         3.564
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       plate
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         10822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0366P)²+0.1199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8004
_reflns_number_total             10822
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01139h2.cif
_cod_data_source_block           3
_cod_depositor_comments
;Adding full bibliography for 7059700--7059703.cif.

 Adding full bibliography for 7059700--7059703.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059702
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.34862(3) 0.27485(3) 0.64743(2) 0.01806(9) Uani 1 1 d . . . . .
O11 O 0.36471(18) 0.38358(16) 0.60214(7) 0.0237(4) Uani 1 1 d . . . . .
C12 C 0.4555(3) 0.4415(2) 0.59603(10) 0.0265(6) Uani 1 1 d . . . . .
C13 C 0.5735(3) 0.4336(3) 0.62203(11) 0.0303(7) Uani 1 1 d . . . . .
H13 H 0.630362 0.482204 0.613748 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6154(3) 0.3605(2) 0.65911(10) 0.0259(6) Uani 1 1 d . . . . .
S15 S 0.53617(7) 0.26296(6) 0.68242(2) 0.02442(16) Uani 1 1 d . . . . .
S16 S 0.77088(8) 0.37250(8) 0.68382(3) 0.0394(2) Uani 1 1 d . . . . .
C17 C 0.8028(3) 0.2642(3) 0.72772(11) 0.0346(7) Uani 1 1 d . . . . .
H17A H 0.748998 0.270277 0.750452 0.052 Uiso 1 1 calc R U . . .
H17B H 0.885710 0.269813 0.744571 0.052 Uiso 1 1 calc R U . . .
H17C H 0.790619 0.194474 0.711598 0.052 Uiso 1 1 calc R U . . .
C21 C 0.4271(3) 0.5269(3) 0.55724(10) 0.0273(6) Uani 1 1 d . . . . .
C22 C 0.3232(3) 0.5144(3) 0.52077(11) 0.0325(7) Uani 1 1 d . . . . .
H22 H 0.273254 0.453430 0.520967 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2947(3) 0.5916(3) 0.48483(11) 0.0366(8) Uani 1 1 d . . . . .
H23 H 0.225893 0.581989 0.460799 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3685(3) 0.6852(3) 0.48387(11) 0.0320(7) Uani 1 1 d . . . . .
C25 C 0.3428(3) 0.7655(3) 0.44684(12) 0.0381(8) Uani 1 1 d . . . . .
H25 H 0.274832 0.757595 0.422262 0.046 Uiso 1 1 calc R U . . .
C26 C 0.4169(4) 0.8540(3) 0.44709(13) 0.0437(10) Uani 1 1 d . . . . .
H26 H 0.398719 0.906342 0.422751 0.052 Uiso 1 1 calc R U . . .
C27 C 0.5199(4) 0.8673(3) 0.48331(12) 0.0406(9) Uani 1 1 d . . . . .
H27 H 0.570440 0.927715 0.482745 0.049 Uiso 1 1 calc R U . . .
C28 C 0.5467(3) 0.7915(3) 0.51974(12) 0.0354(8) Uani 1 1 d . . . . .
H28 H 0.614487 0.801435 0.544219 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4713(3) 0.6980(3) 0.52027(11) 0.0292(7) Uani 1 1 d . . . . .
C30 C 0.4996(3) 0.6173(2) 0.55675(10) 0.0274(6) Uani 1 1 d . . . . .
H30 H 0.568533 0.625704 0.580822 0.033 Uiso 1 1 calc R U . . .
C31 C 0.4195(3) 0.1140(2) 0.74634(9) 0.0202(6) Uani 1 1 d . . . . .
C32 C 0.5094(3) 0.0364(2) 0.74643(9) 0.0254(6) Uani 1 1 d . . . . .
H32 H 0.505067 -0.011286 0.720348 0.030 Uiso 1 1 calc R U . . .
C33 C 0.6065(3) 0.0293(3) 0.78530(10) 0.0295(7) Uani 1 1 d . . . . .
H33 H 0.666783 -0.023380 0.785439 0.035 Uiso 1 1 calc R U . . .
C34 C 0.6127(3) 0.1007(3) 0.82370(10) 0.0330(7) Uani 1 1 d . . . . .
H34 H 0.678077 0.096877 0.849624 0.040 Uiso 1 1 calc R U . . .
C35 C 0.5224(3) 0.1780(3) 0.82383(10) 0.0354(8) Uani 1 1 d . . . . .
H35 H 0.526598 0.225125 0.850093 0.042 Uiso 1 1 calc R U . . .
C36 C 0.4262(3) 0.1857(3) 0.78543(10) 0.0279(7) Uani 1 1 d . . . . .
H36 H 0.366021 0.238376 0.785499 0.033 Uiso 1 1 calc R U . . .
C41 C 0.2917(2) 0.0167(2) 0.65719(8) 0.0177(5) Uani 1 1 d . . . . .
C42 C 0.3528(3) 0.0052(3) 0.61904(10) 0.0297(7) Uani 1 1 d . . . . .
H42 H 0.402138 0.061658 0.611623 0.036 Uiso 1 1 calc R U . . .
C43 C 0.3404(3) -0.0904(3) 0.59189(10) 0.0348(8) Uani 1 1 d . . . . .
H43 H 0.381954 -0.098115 0.566413 0.042 Uiso 1 1 calc R U . . .
C44 C 0.2671(3) -0.1736(3) 0.60242(10) 0.0338(8) Uani 1 1 d . . . . .
H44 H 0.259297 -0.237715 0.584168 0.041 Uiso 1 1 calc R U . . .
C45 C 0.2055(3) -0.1625(3) 0.63960(11) 0.0329(7) Uani 1 1 d . . . . .
H45 H 0.155372 -0.218889 0.646475 0.039 Uiso 1 1 calc R U . . .
C46 C 0.2175(3) -0.0672(2) 0.66728(10) 0.0265(6) Uani 1 1 d . . . . .
H46 H 0.175331 -0.059979 0.692619 0.032 Uiso 1 1 calc R U . . .
C51 C 0.0974(3) 0.2213(2) 0.56251(9) 0.0219(6) Uani 1 1 d . . . . .
C52 C 0.1764(3) 0.2077(2) 0.53062(10) 0.0275(7) Uani 1 1 d . . . . .
H52 H 0.257516 0.229095 0.539314 0.033 Uiso 1 1 calc R U . . .
C53 C 0.1332(3) 0.1615(3) 0.48543(10) 0.0335(7) Uani 1 1 d . . . . .
H53 H 0.185848 0.151663 0.463857 0.040 Uiso 1 1 calc R U . . .
C54 C 0.0138(3) 0.1305(3) 0.47242(11) 0.0343(8) Uani 1 1 d . . . . .
H54 H -0.014231 0.100157 0.442001 0.041 Uiso 1 1 calc R U . . .
C55 C -0.0646(3) 0.1437(3) 0.50392(11) 0.0370(8) Uani 1 1 d . . . . .
H55 H -0.145567 0.121963 0.495063 0.044 Uiso 1 1 calc R U . . .
C56 C -0.0229(3) 0.1896(3) 0.54891(10) 0.0325(7) Uani 1 1 d . . . . .
H56 H -0.076237 0.199238 0.570231 0.039 Uiso 1 1 calc R U . . .
C61 C 0.0834(2) 0.4131(2) 0.62109(9) 0.0212(6) Uani 1 1 d . . . . .
C62 C 0.0656(3) 0.4621(2) 0.66376(10) 0.0274(6) Uani 1 1 d . . . . .
H62 H 0.089175 0.425504 0.693051 0.033 Uiso 1 1 calc R U . . .
C63 C 0.0128(3) 0.5651(3) 0.66294(12) 0.0346(8) Uani 1 1 d . . . . .
H63 H 0.000313 0.596992 0.691629 0.042 Uiso 1 1 calc R U . . .
C64 C -0.0212(3) 0.6206(3) 0.61970(13) 0.0388(8) Uani 1 1 d . . . . .
H64 H -0.058306 0.689049 0.619169 0.047 Uiso 1 1 calc R U . . .
C65 C -0.0001(3) 0.5745(3) 0.57728(12) 0.0427(9) Uani 1 1 d . . . . .
H65 H -0.020571 0.612604 0.548238 0.051 Uiso 1 1 calc R U . . .
C66 C 0.0520(3) 0.4706(3) 0.57814(10) 0.0342(8) Uani 1 1 d . . . . .
H66 H 0.065839 0.439429 0.549500 0.041 Uiso 1 1 calc R U . . .
P1 P 0.30960(7) 0.14159(6) 0.69244(2) 0.01759(15) Uani 1 1 d . . . . .
C2 C 0.1641(3) 0.1692(2) 0.70919(9) 0.0220(6) Uani 1 1 d . . . . .
H2A H 0.136922 0.105824 0.725087 0.026 Uiso 1 1 calc R U . . .
H2B H 0.170756 0.231189 0.731193 0.026 Uiso 1 1 calc R U . . .
C3 C 0.0740(3) 0.1950(2) 0.66238(9) 0.0230(6) Uani 1 1 d . . . . .
H3A H 0.004851 0.235136 0.669827 0.028 Uiso 1 1 calc R U . . .
H3B H 0.044119 0.127209 0.646298 0.028 Uiso 1 1 calc R U . . .
P4 P 0.15035(6) 0.27754(6) 0.62230(2) 0.01837(15) Uani 1 1 d . . . . .
P2 P 0.16248(8) 0.42257(7) 0.82758(3) 0.02865(18) Uani 1 1 d . . . . .
F71 F 0.0863(3) 0.3182(2) 0.80744(9) 0.0950(11) Uani 1 1 d . . . . .
F72 F 0.2522(3) 0.3478(2) 0.86250(9) 0.0853(9) Uani 1 1 d . . . . .
F73 F 0.2372(2) 0.4070(2) 0.78568(8) 0.0699(8) Uani 1 1 d . . . . .
F74 F 0.2353(3) 0.5266(2) 0.84582(10) 0.1091(12) Uani 1 1 d . . . . .
F75 F 0.0698(2) 0.4966(2) 0.79174(8) 0.0685(8) Uani 1 1 d . . . . .
F76 F 0.0820(3) 0.4338(3) 0.86713(8) 0.0866(10) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
F F 0.0171 0.0103 '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'
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
O11 Ni1 S15 98.54(6) . . ?
O11 Ni1 P1 172.24(6) . . ?
S15 Ni1 P1 88.20(3) . . ?
O11 Ni1 P4 89.54(6) . . ?
S15 Ni1 P4 171.07(3) . . ?
P1 Ni1 P4 84.02(3) . . ?
C12 O11 Ni1 131.80(19) . . ?
O11 C12 C13 126.4(3) . . ?
O11 C12 C21 114.8(3) . . ?
C13 C12 C21 118.8(3) . . ?
C14 C13 C12 126.5(3) . . ?
C14 C13 H13 116.8 . . ?
C12 C13 H13 116.8 . . ?
C13 C14 S15 128.3(2) . . ?
C13 C14 S16 114.4(2) . . ?
S15 C14 S16 117.33(17) . . ?
C14 S15 Ni1 108.26(11) . . ?
C14 S16 C17 105.29(15) . . ?
S16 C17 H17A 109.5 . . ?
S16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C30 C21 C22 119.2(3) . . ?
C30 C21 C12 121.5(3) . . ?
C22 C21 C12 119.2(3) . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C29 C24 C23 118.6(3) . . ?
C29 C24 C25 119.1(3) . . ?
C23 C24 C25 122.3(3) . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C30 119.6(3) . . ?
C24 C29 C28 119.3(3) . . ?
C30 C29 C28 121.1(3) . . ?
C21 C30 C29 121.1(3) . . ?
C21 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C36 119.9(3) . . ?
C32 C31 P1 120.8(2) . . ?
C36 C31 P1 118.4(2) . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 119.6(3) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C42 C41 C46 119.3(3) . . ?
C42 C41 P1 119.5(2) . . ?
C46 C41 P1 121.3(2) . . ?
C41 C42 C43 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.1(3) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C56 C51 C52 119.6(3) . . ?
C56 C51 P4 119.5(2) . . ?
C52 C51 P4 120.8(2) . . ?
C51 C52 C53 119.2(3) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C54 C53 C52 120.6(3) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 120.4(3) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C56 119.6(3) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C51 C56 C55 120.6(3) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C66 C61 C62 118.9(3) . . ?
C66 C61 P4 120.9(2) . . ?
C62 C61 P4 120.1(2) . . ?
C63 C62 C61 120.4(3) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 120.2(3) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 119.9(3) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 119.7(3) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C61 C66 C65 120.8(3) . . ?
C61 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C31 P1 C41 107.04(12) . . ?
C31 P1 C2 108.65(12) . . ?
C41 P1 C2 106.80(13) . . ?
C31 P1 Ni1 117.12(9) . . ?
C41 P1 Ni1 109.01(8) . . ?
C2 P1 Ni1 107.77(10) . . ?
C3 C2 P1 106.93(18) . . ?
C3 C2 H2A 110.3 . . ?
P1 C2 H2A 110.3 . . ?
C3 C2 H2B 110.3 . . ?
P1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
C2 C3 P4 109.49(19) . . ?
C2 C3 H3A 109.8 . . ?
P4 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
P4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C51 P4 C61 105.48(12) . . ?
C51 P4 C3 104.80(13) . . ?
C61 P4 C3 105.81(13) . . ?
C51 P4 Ni1 115.21(10) . . ?
C61 P4 Ni1 114.07(9) . . ?
C3 P4 Ni1 110.64(9) . . ?
F74 P2 F72 92.03(18) . . ?
F74 P2 F76 91.71(19) . . ?
F72 P2 F76 89.45(14) . . ?
F74 P2 F71 178.19(16) . . ?
F72 P2 F71 89.66(18) . . ?
F76 P2 F71 88.94(18) . . ?
F74 P2 F73 91.56(18) . . ?
F72 P2 F73 91.86(14) . . ?
F76 P2 F73 176.43(17) . . ?
F71 P2 F73 87.75(16) . . ?
F74 P2 F75 89.04(17) . . ?
F72 P2 F75 178.92(18) . . ?
F76 P2 F75 90.48(14) . . ?
F71 P2 F75 89.26(16) . . ?
F73 P2 F75 88.15(12) . . ?
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 O11 1.8703(19) . ?
Ni1 S15 2.1443(8) . ?
Ni1 P1 2.1542(8) . ?
Ni1 P4 2.1943(8) . ?
O11 C12 1.274(3) . ?
C12 C13 1.385(4) . ?
C12 C21 1.497(4) . ?
C13 C14 1.384(4) . ?
C13 H13 0.9300 . ?
C14 S15 1.687(3) . ?
C14 S16 1.751(3) . ?
S16 C17 1.797(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 C30 1.368(4) . ?
C21 C22 1.404(4) . ?
C22 C23 1.373(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.411(5) . ?
C23 H23 0.9300 . ?
C24 C29 1.395(4) . ?
C24 C25 1.418(4) . ?
C25 C26 1.358(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.369(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.419(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.413(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.380(4) . ?
C31 C36 1.395(4) . ?
C31 P1 1.792(3) . ?
C32 C33 1.389(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.379(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.384(4) . ?
C41 C46 1.380(4) . ?
C41 P1 1.806(3) . ?
C42 C43 1.385(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.371(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.364(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.390(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C56 1.381(4) . ?
C51 C52 1.384(4) . ?
C51 P4 1.808(3) . ?
C52 C53 1.390(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.368(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.369(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.381(4) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C66 1.383(4) . ?
C61 C62 1.388(4) . ?
C61 P4 1.811(3) . ?
C62 C63 1.385(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.381(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.380(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.391(4) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
P1 C2 1.809(3) . ?
C2 C3 1.531(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 P4 1.838(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
P2 F74 1.541(3) . ?
P2 F72 1.557(2) . ?
P2 F76 1.564(2) . ?
P2 F71 1.575(3) . ?
P2 F73 1.580(2) . ?
P2 F75 1.583(2) . ?
