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#$Date: 2024-10-06 12:05:10 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063416.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_7063416
loop_
_publ_author_name
'Kushwaha, Aparna'
'Srivastava, Devyani'
'Kociok-Köhn, Gabriele'
'Gosavi, Suresh W.'
'Chauhan, Ratna'
'Ahmed, Sarfaraz'
'Kumar, Abhinav'
_publ_section_title
;
 Supramolecular and electrocatalytic OER properties of new heteroleptic
 fluoro- and trifluoromethyl-substituted Ni(ii)-dithiolates: effects of
 substituents and dihedral angle on the electrocatalytic performance
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15856
_journal_page_last               15865
_journal_paper_doi               10.1039/D4NJ03502J
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C36 H28 F3 N Ni P2 S2 [+ solvent]'
_chemical_formula_sum            'C36 H28 F3 N Ni P2 S2'
_chemical_formula_weight         716.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-08-14 deposited with the CCDC.	2024-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.714(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9030(4)
_cell_length_b                   14.9884(4)
_cell_length_c                   19.4818(5)
_cell_measurement_reflns_used    7468
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.1100
_cell_measurement_theta_min      3.2740
_cell_volume                     3361.71(17)
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 42.94a (release 21-06-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2019/2 (Sheldrick, 2019)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27286
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.522
_diffrn_reflns_theta_min         2.925
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2 / MeOH'
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7365
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0552
_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)+(0.0572P)²+5.7237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5183
_reflns_number_total             7365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03502j2.cif
_cod_data_source_block           e24gkk8_sq
_cod_depositor_comments
'Adding full bibliography for 7063415--7063416.cif.'
_cod_original_cell_volume        3361.70(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063416
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.651
_shelx_estimated_absorpt_t_max   0.891
_oxdiff_exptl_absorpt_empirical_full_min 0.908
_oxdiff_exptl_absorpt_empirical_full_max 1.128
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_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
Ni Ni 0.38006(4) 0.67502(3) 0.28801(2) 0.03034(14) Uani 1 1 d . . . . .
S1 S 0.54656(9) 0.60710(7) 0.32657(5) 0.0447(3) Uani 1 1 d . . . . .
S2 S 0.37054(9) 0.57388(7) 0.20437(5) 0.0385(2) Uani 1 1 d . . . . .
P1 P 0.39267(8) 0.76481(6) 0.37765(5) 0.0282(2) Uani 1 1 d . . . . .
P2 P 0.21971(8) 0.74158(6) 0.23630(5) 0.0283(2) Uani 1 1 d . . . . .
C35 C 0.9562(12) 0.5872(9) 0.3719(6) 0.076(3) Uani 0.549(9) 1 d D U P A 1
F1 F 1.0694(11) 0.5755(13) 0.3817(9) 0.107(4) Uani 0.549(9) 1 d D U P A 1
F2 F 0.9414(9) 0.5950(8) 0.4376(4) 0.109(3) Uani 0.549(9) 1 d D U P A 1
F3 F 0.9318(6) 0.6671(5) 0.3397(5) 0.097(3) Uani 0.549(9) 1 d D U P A 1
C35A C 0.9595(15) 0.5700(11) 0.3865(8) 0.086(3) Uani 0.451(9) 1 d D U P A 2
F1A F 1.0534(12) 0.5921(13) 0.3638(9) 0.086(3) Uani 0.451(9) 1 d D U P A 2
F2A F 0.9053(8) 0.6475(8) 0.3940(8) 0.115(4) Uani 0.451(9) 1 d D U P A 2
F3A F 1.0043(9) 0.5371(9) 0.4524(5) 0.114(3) Uani 0.451(9) 1 d D U P A 2
N N 0.4897(3) 0.4083(3) 0.1032(2) 0.0604(11) Uani 1 1 d . . . . .
C1 C 0.1754(3) 0.8144(2) 0.29986(18) 0.0313(8) Uani 1 1 d . . . . .
H1A H 0.126195 0.863348 0.274329 0.038 Uiso 1 1 calc R U . . .
H1B H 0.129365 0.780077 0.326509 0.038 Uiso 1 1 calc R U . . .
C2 C 0.2832(3) 0.8534(2) 0.35143(19) 0.0327(8) Uani 1 1 d . . . . .
H2A H 0.262305 0.877379 0.393897 0.039 Uiso 1 1 calc R U . . .
H2B H 0.314981 0.902805 0.328343 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3562(3) 0.7053(2) 0.45040(17) 0.0312(8) Uani 1 1 d . . . . .
C4 C 0.2511(3) 0.7155(3) 0.46758(19) 0.0418(10) Uani 1 1 d . . . . .
H4 H 0.195335 0.756976 0.442305 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2273(4) 0.6647(3) 0.5222(2) 0.0535(12) Uani 1 1 d . . . . .
H5 H 0.155167 0.671415 0.534122 0.064 Uiso 1 1 calc R U . . .
C6 C 0.3076(4) 0.6052(3) 0.5586(2) 0.0521(12) Uani 1 1 d . . . . .
H6 H 0.290719 0.570839 0.595767 0.063 Uiso 1 1 calc R U . . .
C7 C 0.4126(4) 0.5944(3) 0.5421(2) 0.0447(11) Uani 1 1 d . . . . .
H7 H 0.467793 0.552805 0.567738 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4374(3) 0.6444(2) 0.48793(18) 0.0351(9) Uani 1 1 d . . . . .
H8 H 0.509688 0.637069 0.476353 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5260(3) 0.8232(2) 0.42085(18) 0.0320(8) Uani 1 1 d . . . . .
C10 C 0.5309(3) 0.8706(3) 0.48311(19) 0.0366(9) Uani 1 1 d . . . . .
H10 H 0.465851 0.870734 0.502979 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6304(4) 0.9176(3) 0.5162(2) 0.0452(10) Uani 1 1 d . . . . .
H11 H 0.632999 0.950828 0.558102 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7249(4) 0.9157(3) 0.4880(2) 0.0526(12) Uani 1 1 d . . . . .
H12 H 0.793216 0.947556 0.510708 0.063 Uiso 1 1 calc R U . . .
C13 C 0.7218(4) 0.8682(3) 0.4271(2) 0.0532(12) Uani 1 1 d . . . . .
H13 H 0.788227 0.866924 0.408536 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6220(3) 0.8221(3) 0.3926(2) 0.0428(10) Uani 1 1 d . . . . .
H14 H 0.619528 0.790112 0.350121 0.051 Uiso 1 1 calc R U . . .
C15 C 0.0898(3) 0.6755(2) 0.19996(18) 0.0318(8) Uani 1 1 d . . . . .
C16 C 0.0865(4) 0.5859(3) 0.2130(2) 0.0489(11) Uani 1 1 d . . . . .
H16 H 0.154285 0.556075 0.239265 0.059 Uiso 1 1 calc R U . . .
C17 C -0.0163(5) 0.5385(3) 0.1876(3) 0.0619(14) Uani 1 1 d . . . . .
H17 H -0.017588 0.476001 0.195388 0.074 Uiso 1 1 calc R U . . .
C18 C -0.1148(4) 0.5807(4) 0.1518(2) 0.0576(13) Uani 1 1 d . . . . .
H18 H -0.184971 0.548039 0.135759 0.069 Uiso 1 1 calc R U . . .
C19 C -0.1128(4) 0.6694(4) 0.1391(2) 0.0600(13) Uani 1 1 d . . . . .
H19 H -0.181827 0.698977 0.114396 0.072 Uiso 1 1 calc R U . . .
C20 C -0.0109(4) 0.7170(3) 0.1619(2) 0.0542(12) Uani 1 1 d . . . . .
H20 H -0.009719 0.778861 0.151457 0.065 Uiso 1 1 calc R U . . .
C21 C 0.2365(3) 0.8128(2) 0.16383(18) 0.0305(8) Uani 1 1 d . . . . .
C22 C 0.2151(3) 0.9038(2) 0.1618(2) 0.0352(9) Uani 1 1 d . . . . .
H22 H 0.191212 0.931965 0.199425 0.042 Uiso 1 1 calc R U . . .
C23 C 0.2287(4) 0.9535(3) 0.1041(2) 0.0460(10) Uani 1 1 d . . . . .
H23 H 0.214618 1.015897 0.102782 0.055 Uiso 1 1 calc R U . . .
C24 C 0.2623(4) 0.9135(3) 0.0491(2) 0.0489(11) Uani 1 1 d . . . . .
H24 H 0.270750 0.948060 0.009856 0.059 Uiso 1 1 calc R U . . .
C25 C 0.2838(4) 0.8229(3) 0.0511(2) 0.0474(10) Uani 1 1 d . . . . .
H25 H 0.307065 0.794931 0.013203 0.057 Uiso 1 1 calc R U . . .
C26 C 0.2715(4) 0.7729(3) 0.10810(19) 0.0409(9) Uani 1 1 d . . . . .
H26 H 0.286959 0.710695 0.109396 0.049 Uiso 1 1 calc R U . . .
C27 C 0.5136(3) 0.5453(3) 0.2477(2) 0.0373(9) Uani 1 1 d . . . . .
C28 C 0.5812(3) 0.4868(3) 0.2230(2) 0.0384(9) Uani 1 1 d . . . . .
C29 C 0.5295(3) 0.4438(3) 0.1555(2) 0.0422(10) Uani 1 1 d . . . . .
C30 C 0.6998(4) 0.4644(3) 0.2594(2) 0.0415(9) Uani 1 1 d . . . . .
C31 C 0.7419(4) 0.3775(3) 0.2590(2) 0.0510(11) Uani 1 1 d . . . . .
H31 H 0.693684 0.332184 0.232734 0.061 Uiso 1 1 calc R U . . .
C32 C 0.8556(4) 0.3572(4) 0.2975(3) 0.0600(13) Uani 1 1 d . . . . .
H32 H 0.884523 0.298234 0.296826 0.072 Uiso 1 1 calc R U . . .
C33 C 0.9260(4) 0.4230(4) 0.3365(3) 0.0650(14) Uani 1 1 d . . . . .
H33 H 1.002455 0.409203 0.363338 0.078 Uiso 1 1 calc R U . . .
C34 C 0.8830(4) 0.5092(4) 0.3357(2) 0.0572(12) Uani 1 1 d . . . . .
C36 C 0.7735(4) 0.5290(3) 0.2971(2) 0.0507(11) Uani 1 1 d . . . . .
H36 H 0.746909 0.588881 0.295950 0.061 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 '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
P2 Ni P1 87.79(4) . . ?
P2 Ni S1 172.52(4) . . ?
P1 Ni S1 98.07(4) . . ?
P2 Ni S2 95.69(4) . . ?
P1 Ni S2 174.71(4) . . ?
S1 Ni S2 78.80(4) . . ?
C27 S1 Ni 87.91(13) . . ?
C27 S2 Ni 87.18(13) . . ?
C3 P1 C9 103.17(15) . . ?
C3 P1 C2 106.14(18) . . ?
C9 P1 C2 104.73(16) . . ?
C3 P1 Ni 109.91(12) . . ?
C9 P1 Ni 122.80(13) . . ?
C2 P1 Ni 108.87(12) . . ?
C15 P2 C21 105.49(15) . . ?
C15 P2 C1 103.06(17) . . ?
C21 P2 C1 106.41(17) . . ?
C15 P2 Ni 119.48(12) . . ?
C21 P2 Ni 111.94(12) . . ?
C1 P2 Ni 109.42(11) . . ?
F1 C35 F2 104.5(13) . . ?
F1 C35 F3 106.0(12) . . ?
F2 C35 F3 107.5(11) . . ?
F1 C35 C34 114.1(13) . . ?
F2 C35 C34 108.1(10) . . ?
F3 C35 C34 115.9(9) . . ?
F1A C35A F3A 104.0(14) . . ?
F1A C35A F2A 106.4(15) . . ?
F3A C35A F2A 107.1(13) . . ?
F1A C35A C34 110.8(13) . . ?
F3A C35A C34 116.0(12) . . ?
F2A C35A C34 111.8(12) . . ?
C2 C1 P2 109.6(2) . . ?
C2 C1 H1A 109.8 . . ?
P2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
P2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C1 C2 P1 108.9(2) . . ?
C1 C2 H2A 109.9 . . ?
P1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
P1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C8 119.6(3) . . ?
C4 C3 P1 123.0(3) . . ?
C8 C3 P1 117.4(3) . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 119.7(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C3 120.1(4) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C14 C9 C10 119.6(3) . . ?
C14 C9 P1 121.3(3) . . ?
C10 C9 P1 119.1(3) . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 120.5(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 119.3(4) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C20 118.5(4) . . ?
C16 C15 P2 121.5(3) . . ?
C20 C15 P2 119.8(3) . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 120.7(4) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C22 C21 C26 119.3(3) . . ?
C22 C21 P2 122.9(3) . . ?
C26 C21 P2 117.8(3) . . ?
C21 C22 C23 119.4(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C27 S1 129.2(3) . . ?
C28 C27 S2 125.3(3) . . ?
S1 C27 S2 105.5(2) . . ?
C27 C28 C30 124.6(4) . . ?
C27 C28 C29 117.0(4) . . ?
C30 C28 C29 118.4(4) . . ?
N C29 C28 178.5(5) . . ?
C36 C30 C31 118.4(4) . . ?
C36 C30 C28 120.2(4) . . ?
C31 C30 C28 121.4(4) . . ?
C30 C31 C32 119.8(5) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.3(5) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 119.0(5) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C36 C34 C33 120.5(5) . . ?
C36 C34 C35A 125.2(7) . . ?
C33 C34 C35A 113.8(7) . . ?
C36 C34 C35 116.3(6) . . ?
C33 C34 C35 123.0(6) . . ?
C34 C36 C30 121.9(5) . . ?
C34 C36 H36 119.0 . . ?
C30 C36 H36 119.0 . . ?
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
Ni P2 2.1624(10) . ?
Ni P1 2.1795(10) . ?
Ni S1 2.1846(11) . ?
Ni S2 2.2073(10) . ?
S1 C27 1.751(4) . ?
S2 C27 1.751(4) . ?
P1 C3 1.818(4) . ?
P1 C9 1.821(4) . ?
P1 C2 1.840(4) . ?
P2 C15 1.821(4) . ?
P2 C21 1.821(4) . ?
P2 C1 1.826(4) . ?
C35 F1 1.323(11) . ?
C35 F2 1.341(11) . ?
C35 F3 1.349(11) . ?
C35 C34 1.520(16) . ?
C35A F1A 1.342(13) . ?
C35A F3A 1.352(12) . ?
C35A F2A 1.354(12) . ?
C35A C34 1.48(2) . ?
N C29 1.141(5) . ?
C1 C2 1.530(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.384(6) . ?
C3 C8 1.394(5) . ?
C4 C5 1.395(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.366(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.388(6) . ?
C9 C10 1.394(5) . ?
C10 C11 1.387(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.370(5) . ?
C15 C20 1.386(6) . ?
C16 C17 1.393(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.358(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.353(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.386(5) . ?
C21 C26 1.392(5) . ?
C22 C23 1.392(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.357(5) . ?
C28 C30 1.449(5) . ?
C28 C29 1.454(6) . ?
C30 C36 1.386(6) . ?
C30 C31 1.396(6) . ?
C31 C32 1.404(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(7) . ?
C33 H33 0.9500 . ?
C34 C36 1.362(6) . ?
C36 H36 0.9500 . ?
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
C15 P2 C1 C2 162.3(2) . . . . ?
C21 P2 C1 C2 -86.9(3) . . . . ?
Ni P2 C1 C2 34.2(3) . . . . ?
P2 C1 C2 P1 -42.4(3) . . . . ?
C3 P1 C2 C1 -84.2(3) . . . . ?
C9 P1 C2 C1 167.0(3) . . . . ?
Ni P1 C2 C1 34.0(3) . . . . ?
C9 P1 C3 C4 123.2(3) . . . . ?
C2 P1 C3 C4 13.3(4) . . . . ?
Ni P1 C3 C4 -104.3(3) . . . . ?
C9 P1 C3 C8 -59.5(3) . . . . ?
C2 P1 C3 C8 -169.4(3) . . . . ?
Ni P1 C3 C8 73.0(3) . . . . ?
C8 C3 C4 C5 0.0(6) . . . . ?
P1 C3 C4 C5 177.2(3) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C7 -0.1(7) . . . . ?
C5 C6 C7 C8 0.0(6) . . . . ?
C6 C7 C8 C3 0.0(5) . . . . ?
C4 C3 C8 C7 0.0(5) . . . . ?
P1 C3 C8 C7 -177.4(3) . . . . ?
C3 P1 C9 C14 133.1(3) . . . . ?
C2 P1 C9 C14 -116.0(3) . . . . ?
Ni P1 C9 C14 8.5(4) . . . . ?
C3 P1 C9 C10 -47.6(3) . . . . ?
C2 P1 C9 C10 63.3(3) . . . . ?
Ni P1 C9 C10 -172.1(2) . . . . ?
C14 C9 C10 C11 1.0(5) . . . . ?
P1 C9 C10 C11 -178.4(3) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C10 C11 C12 C13 0.4(6) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C10 C9 C14 C13 0.2(6) . . . . ?
P1 C9 C14 C13 179.5(3) . . . . ?
C12 C13 C14 C9 -1.1(6) . . . . ?
C21 P2 C15 C16 136.2(3) . . . . ?
C1 P2 C15 C16 -112.4(3) . . . . ?
Ni P2 C15 C16 9.2(4) . . . . ?
C21 P2 C15 C20 -48.0(4) . . . . ?
C1 P2 C15 C20 63.5(4) . . . . ?
Ni P2 C15 C20 -175.0(3) . . . . ?
C20 C15 C16 C17 0.5(6) . . . . ?
P2 C15 C16 C17 176.4(3) . . . . ?
C15 C16 C17 C18 -2.1(7) . . . . ?
C16 C17 C18 C19 1.6(8) . . . . ?
C17 C18 C19 C20 0.5(8) . . . . ?
C18 C19 C20 C15 -2.0(8) . . . . ?
C16 C15 C20 C19 1.5(7) . . . . ?
P2 C15 C20 C19 -174.5(4) . . . . ?
C15 P2 C21 C22 107.7(3) . . . . ?
C1 P2 C21 C22 -1.3(3) . . . . ?
Ni P2 C21 C22 -120.8(3) . . . . ?
C15 P2 C21 C26 -71.6(3) . . . . ?
C1 P2 C21 C26 179.4(3) . . . . ?
Ni P2 C21 C26 59.9(3) . . . . ?
C26 C21 C22 C23 0.0(5) . . . . ?
P2 C21 C22 C23 -179.3(3) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C22 C23 C24 C25 -0.5(7) . . . . ?
C23 C24 C25 C26 0.0(7) . . . . ?
C24 C25 C26 C21 0.5(6) . . . . ?
C22 C21 C26 C25 -0.5(6) . . . . ?
P2 C21 C26 C25 178.8(3) . . . . ?
Ni S1 C27 C28 173.3(4) . . . . ?
Ni S1 C27 S2 -6.71(17) . . . . ?
Ni S2 C27 C28 -173.3(4) . . . . ?
Ni S2 C27 S1 6.64(16) . . . . ?
S1 C27 C28 C30 -0.4(6) . . . . ?
S2 C27 C28 C30 179.6(3) . . . . ?
S1 C27 C28 C29 179.1(3) . . . . ?
S2 C27 C28 C29 -0.9(5) . . . . ?
C27 C28 C30 C36 -36.4(6) . . . . ?
C29 C28 C30 C36 144.1(4) . . . . ?
C27 C28 C30 C31 142.0(4) . . . . ?
C29 C28 C30 C31 -37.4(6) . . . . ?
C36 C30 C31 C32 1.4(6) . . . . ?
C28 C30 C31 C32 -177.1(4) . . . . ?
C30 C31 C32 C33 0.6(7) . . . . ?
C31 C32 C33 C34 -1.2(8) . . . . ?
C32 C33 C34 C36 -0.2(8) . . . . ?
C32 C33 C34 C35A 172.2(8) . . . . ?
C32 C33 C34 C35 -175.1(6) . . . . ?
F1A C35A C34 C36 -114.7(12) . . . . ?
F3A C35A C34 C36 127.1(11) . . . . ?
F2A C35A C34 C36 3.9(16) . . . . ?
F1A C35A C34 C33 73.3(14) . . . . ?
F3A C35A C34 C33 -44.9(14) . . . . ?
F2A C35A C34 C33 -168.1(10) . . . . ?
F1 C35 C34 C36 -152.2(11) . . . . ?
F2 C35 C34 C36 92.1(10) . . . . ?
F3 C35 C34 C36 -28.7(12) . . . . ?
F1 C35 C34 C33 22.9(14) . . . . ?
F2 C35 C34 C33 -92.8(11) . . . . ?
F3 C35 C34 C33 146.5(9) . . . . ?
C33 C34 C36 C30 2.3(7) . . . . ?
C35A C34 C36 C30 -169.2(8) . . . . ?
C35 C34 C36 C30 177.5(6) . . . . ?
C31 C30 C36 C34 -2.9(7) . . . . ?
C28 C30 C36 C34 175.6(4) . . . . ?
