#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:47:25 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269617 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/88/7128850.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_7128850
loop_
_publ_author_name
'Pandey, Pragati'
'Bera, Jitendra K.'
_publ_section_title
;
 Hydrosilylative reduction of primary amides to primary amines catalyzed
 by a terminal [Ni-OH] complex.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9204
_journal_page_last               9207
_journal_paper_doi               10.1039/d1cc03537a
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_sum            'C37 H50 Cl4 F6 N6 Ni O4 S2'
_chemical_formula_weight         1021.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-09-08 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.704(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.504(5)
_cell_length_b                   15.705(6)
_cell_length_c                   13.626(5)
_cell_measurement_reflns_used    4039
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.22
_cell_volume                     2410.6(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20779
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.359
_diffrn_reflns_theta_min         1.526
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5388
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 2239 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(9)
_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     559
_refine_ls_number_reflns         11011
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1238
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.879
_reflns_number_gt                6711
_reflns_number_total             11011
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03537a2.cif
_cod_data_source_block           Complex3
_cod_depositor_comments
'Adding full bibliography for 7128847--7128851.cif.'
_cod_original_cell_volume        2410.7(17)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7128850
_shelx_shelxl_version_number     2017/1
_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   0.842
_shelx_estimated_absorpt_t_max   0.854
_exptl_absorpt_special_details   SADABS
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.12749(6) 0.33814(5) 0.92147(5) 0.0484(2) Uani 1 1 d . . . . .
O1 O 0.4346(4) 0.2699(4) 0.6761(3) 0.0775(14) Uani 1 1 d . . . . .
C2 C 0.1828(6) 0.4562(4) 0.6677(5) 0.0620(17) Uani 1 1 d . . . . .
H2 H 0.166983 0.464075 0.597147 0.074 Uiso 1 1 calc R U . . .
C3 C 0.2604(6) 0.5002(4) 0.7353(5) 0.0618(18) Uani 1 1 d . . . . .
H3 H 0.311189 0.544474 0.721899 0.074 Uiso 1 1 calc R U . . .
C1 C 0.1715(5) 0.4036(4) 0.8193(4) 0.0489(14) Uani 1 1 d . . . . .
N2 N 0.1299(4) 0.3972(3) 0.7200(4) 0.0525(12) Uani 1 1 d . . . . .
N1 N 0.2524(4) 0.4684(3) 0.8294(4) 0.0522(12) Uani 1 1 d . . . . .
C9 C 0.3133(6) 0.5737(4) 0.9602(5) 0.0565(16) Uani 1 1 d . . . . .
C4 C 0.3324(5) 0.4956(4) 0.9202(5) 0.0527(15) Uani 1 1 d . . . . .
C8 C 0.3957(6) 0.5981(4) 1.0475(5) 0.0623(17) Uani 1 1 d . . . . .
H8 H 0.385603 0.651717 1.076929 0.075 Uiso 1 1 calc R U . . .
C5 C 0.4281(6) 0.4440(5) 0.9587(5) 0.0661(19) Uani 1 1 d . . . . .
C7 C 0.4895(6) 0.5479(5) 1.0917(5) 0.0678(19) Uani 1 1 d . . . . .
C6 C 0.5059(6) 0.4719(5) 1.0467(5) 0.0703(19) Uani 1 1 d . . . . .
H6 H 0.571418 0.436992 1.075598 0.084 Uiso 1 1 calc R U . . .
C12 C 0.5747(7) 0.5740(6) 1.1863(6) 0.089(3) Uani 1 1 d . . . . .
H12A H 0.547069 0.627096 1.211767 0.133 Uiso 1 1 calc R U . . .
H12B H 0.653765 0.582830 1.171641 0.133 Uiso 1 1 calc R U . . .
H12C H 0.578478 0.529199 1.236842 0.133 Uiso 1 1 calc R U . . .
C10 C 0.2124(6) 0.6320(4) 0.9175(5) 0.073(2) Uani 1 1 d . . . . .
H10A H 0.203588 0.634780 0.844563 0.109 Uiso 1 1 calc R U . . .
H10B H 0.228691 0.689051 0.946072 0.109 Uiso 1 1 calc R U . . .
H10C H 0.138902 0.610140 0.934117 0.109 Uiso 1 1 calc R U . . .
C13 C 0.0463(5) 0.3324(4) 0.6717(4) 0.0569(15) Uani 1 1 d . . . . .
H13A H -0.026749 0.360893 0.635632 0.068 Uiso 1 1 calc R U . . .
H13B H 0.024040 0.295740 0.724117 0.068 Uiso 1 1 calc R U . . .
C14 C 0.0952(6) 0.2765(4) 0.5982(4) 0.0584(16) Uani 1 1 d . . . . .
H14 H 0.097354 0.312231 0.537860 0.070 Uiso 1 1 calc R U . . .
C31 C -0.2742(5) 0.3496(5) 0.7116(5) 0.074(2) Uani 1 1 d . . . . .
H31 H -0.323502 0.300519 0.705460 0.089 Uiso 1 1 calc R U . . .
C27 C -0.1304(5) 0.4394(4) 0.8106(5) 0.0537(15) Uani 1 1 d . . . . .
C28 C -0.1322(6) 0.4937(4) 0.7303(5) 0.0610(17) Uani 1 1 d . . . . .
C30 C -0.2780(6) 0.4006(6) 0.6285(6) 0.078(2) Uani 1 1 d . . . . .
C29 C -0.2076(6) 0.4716(5) 0.6399(5) 0.0701(19) Uani 1 1 d . . . . .
H29 H -0.209991 0.507632 0.583526 0.084 Uiso 1 1 calc R U . . .
C34 C -0.0605(7) 0.5731(4) 0.7381(6) 0.080(2) Uani 1 1 d . . . . .
H34A H -0.088420 0.613029 0.783555 0.120 Uiso 1 1 calc R U . . .
H34B H -0.069053 0.599120 0.671634 0.120 Uiso 1 1 calc R U . . .
H34C H 0.023184 0.559525 0.764218 0.120 Uiso 1 1 calc R U . . .
C33 C -0.2036(7) 0.3110(6) 0.8935(6) 0.100(3) Uani 1 1 d . . . . .
H33A H -0.140415 0.268228 0.899662 0.151 Uiso 1 1 calc R U . . .
H33B H -0.280715 0.282348 0.884364 0.151 Uiso 1 1 calc R U . . .
H33C H -0.191395 0.345773 0.954407 0.151 Uiso 1 1 calc R U . . .
C32 C -0.2007(5) 0.3671(5) 0.8044(5) 0.0687(19) Uani 1 1 d . . . . .
N4 N -0.0616(4) 0.4647(3) 0.9075(4) 0.0536(12) Uani 1 1 d . . . . .
C21 C -0.0178(6) 0.5384(4) 1.0458(5) 0.0627(18) Uani 1 1 d . . . . .
H21 H -0.018780 0.578550 1.097735 0.075 Uiso 1 1 calc R U . . .
N5 N 0.0675(4) 0.4772(3) 1.0439(4) 0.0512(12) Uani 1 1 d . . . . .
C20 C -0.0978(6) 0.5307(5) 0.9622(6) 0.069(2) Uani 1 1 d . . . . .
H20 H -0.167452 0.564192 0.942892 0.083 Uiso 1 1 calc R U . . .
C19 C 0.0438(5) 0.4310(4) 0.9596(4) 0.0479(14) Uani 1 1 d . . . . .
C22 C 0.1741(5) 0.4669(4) 1.1238(4) 0.0583(16) Uani 1 1 d . . . . .
H22A H 0.226296 0.516902 1.122873 0.070 Uiso 1 1 calc R U . . .
H22B H 0.218024 0.415935 1.108818 0.070 Uiso 1 1 calc R U . . .
C15 C 0.0180(7) 0.1999(5) 0.5625(7) 0.089(2) Uani 1 1 d . . . . .
H15 H 0.047241 0.176904 0.503412 0.107 Uiso 1 1 calc R U . . .
O2 O 0.3086(4) 0.3429(4) 0.5300(3) 0.0798(13) Uani 1 1 d . . . . .
N3 N 0.2194(5) 0.2521(4) 0.6418(5) 0.0614(16) Uani 1 1 d . . . . .
C11 C 0.4573(7) 0.3643(5) 0.9071(7) 0.104(3) Uani 1 1 d . . . . .
H11A H 0.391432 0.323816 0.901465 0.156 Uiso 1 1 calc R U . . .
H11B H 0.529675 0.338594 0.946176 0.156 Uiso 1 1 calc R U . . .
H11C H 0.469715 0.378651 0.839966 0.156 Uiso 1 1 calc R U . . .
C17 C -0.1114(7) 0.2238(6) 0.5237(6) 0.103(3) Uani 1 1 d . . . . .
H17A H -0.151913 0.177476 0.482188 0.154 Uiso 1 1 calc R U . . .
H17B H -0.115570 0.275891 0.483458 0.154 Uiso 1 1 calc R U . . .
H17C H -0.150090 0.233598 0.580515 0.154 Uiso 1 1 calc R U . . .
S1 S 0.33178(17) 0.27404(12) 0.59757(13) 0.0632(4) Uani 1 1 d . . . . .
C16 C 0.0274(10) 0.1329(7) 0.6312(10) 0.165(6) Uani 1 1 d . . . . .
H16A H -0.023509 0.144422 0.679278 0.248 Uiso 1 1 calc R U . . .
H16B H 0.110015 0.127551 0.667060 0.248 Uiso 1 1 calc R U . . .
H16C H 0.002270 0.079724 0.595496 0.248 Uiso 1 1 calc R U . . .
F1 F 0.2622(5) 0.1806(3) 0.4387(3) 0.1073(16) Uani 1 1 d . . . . .
F2 F 0.3537(5) 0.1117(3) 0.5643(4) 0.1155(18) Uani 1 1 d . . . . .
C18 C 0.3494(8) 0.1844(6) 0.5164(6) 0.081(2) Uani 1 1 d . . . . .
C35 C -0.3625(7) 0.3816(7) 0.5303(6) 0.107(3) Uani 1 1 d . . . . .
H35A H -0.357329 0.321090 0.514035 0.160 Uiso 1 1 calc R U . . .
H35B H -0.341034 0.416184 0.476834 0.160 Uiso 1 1 calc R U . . .
H35C H -0.443871 0.395129 0.536533 0.160 Uiso 1 1 calc R U . . .
C23 C 0.1487(6) 0.4578(4) 1.2280(4) 0.0562(16) Uani 1 1 d . . . . .
H23 H 0.097431 0.506460 1.240213 0.067 Uiso 1 1 calc R U . . .
Cl2 Cl 0.08760(17) 0.26149(11) 1.04791(13) 0.0687(5) Uani 1 1 d . . . . .
C25 C 0.3521(8) 0.3923(8) 1.2927(6) 0.121(4) Uani 1 1 d . . . . .
H25A H 0.312564 0.337042 1.278627 0.181 Uiso 1 1 calc R U . . .
H25B H 0.415223 0.387581 1.352759 0.181 Uiso 1 1 calc R U . . .
H25C H 0.386520 0.409395 1.235603 0.181 Uiso 1 1 calc R U . . .
C26 C 0.3124(9) 0.5489(8) 1.3231(7) 0.132(4) Uani 1 1 d . . . . .
H26A H 0.386247 0.548861 1.373731 0.198 Uiso 1 1 calc R U . . .
H26B H 0.254476 0.586539 1.344744 0.198 Uiso 1 1 calc R U . . .
H26C H 0.328397 0.569141 1.259135 0.198 Uiso 1 1 calc R U . . .
C24 C 0.2624(7) 0.4584(7) 1.3101(6) 0.088(3) Uani 1 1 d . . . . .
H24 H 0.238286 0.442953 1.374347 0.105 Uiso 1 1 calc R U . . .
N6 N 0.0818(6) 0.3785(4) 1.2301(5) 0.0676(16) Uani 1 1 d . . . . .
S2 S -0.00560(17) 0.35748(12) 1.30183(14) 0.0704(5) Uani 1 1 d . . . . .
O4 O 0.0218(4) 0.4090(3) 1.3891(3) 0.0795(15) Uani 1 1 d . . . . .
F5 F -0.2307(4) 0.3803(4) 1.2908(4) 0.135(2) Uani 1 1 d . . . . .
F6 F -0.1498(4) 0.4763(4) 1.2186(4) 0.1082(16) Uani 1 1 d . . . . .
F4 F -0.1844(5) 0.3562(5) 1.1491(4) 0.136(2) Uani 1 1 d . . . . .
F3 F 0.4491(5) 0.1937(4) 0.4839(4) 0.128(2) Uani 1 1 d . . . . .
C36 C -0.1497(8) 0.3947(7) 1.2357(7) 0.089(2) Uani 1 1 d . . . . .
O3 O -0.0216(6) 0.2685(4) 1.3069(5) 0.107(2) Uani 1 1 d . . . . .
Cl1 Cl 0.20901(19) 0.22217(11) 0.87090(13) 0.0763(5) Uani 1 1 d . . . . .
Cl3 Cl -0.3972(3) 0.5915(3) 0.7937(3) 0.1722(15) Uani 1 1 d . . . . .
Cl4 Cl -0.5375(3) 0.7357(2) 0.8205(4) 0.1836(17) Uani 1 1 d . . . . .
C37 C -0.4157(9) 0.6737(8) 0.8688(9) 0.134(4) Uani 1 1 d . . . . .
H37A H -0.343623 0.709738 0.879828 0.161 Uiso 1 1 calc R U . . .
H37B H -0.424466 0.651013 0.934756 0.161 Uiso 1 1 calc R U . . .
H3A H 0.232(6) 0.228(4) 0.692(5) 0.06(2) Uiso 1 1 d . . . . .
H6N H 0.075(6) 0.339(5) 1.195(5) 0.06(2) Uiso 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'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C19 Ni1 C1 90.6(2) . . ?
C19 Ni1 Cl1 174.29(19) . . ?
C1 Ni1 Cl1 91.39(19) . . ?
C19 Ni1 Cl2 90.48(18) . . ?
C1 Ni1 Cl2 176.24(19) . . ?
Cl1 Ni1 Cl2 87.88(7) . . ?
C3 C2 N2 107.1(6) . . ?
C2 C3 N1 106.8(6) . . ?
N2 C1 N1 104.6(5) . . ?
N2 C1 Ni1 127.6(5) . . ?
N1 C1 Ni1 127.8(4) . . ?
C1 N2 C2 111.4(5) . . ?
C1 N2 C13 124.9(5) . . ?
C2 N2 C13 123.6(5) . . ?
C1 N1 C3 110.1(5) . . ?
C1 N1 C4 127.4(5) . . ?
C3 N1 C4 122.0(5) . . ?
C4 C9 C8 116.1(6) . . ?
C4 C9 C10 124.2(6) . . ?
C8 C9 C10 119.6(6) . . ?
C9 C4 C5 123.4(6) . . ?
C9 C4 N1 118.4(6) . . ?
C5 C4 N1 118.0(6) . . ?
C7 C8 C9 123.1(6) . . ?
C4 C5 C6 117.3(6) . . ?
C4 C5 C11 123.1(6) . . ?
C6 C5 C11 119.4(7) . . ?
C6 C7 C8 118.0(6) . . ?
C6 C7 C12 119.6(7) . . ?
C8 C7 C12 122.3(7) . . ?
C7 C6 C5 121.9(7) . . ?
N2 C13 C14 113.5(5) . . ?
N3 C14 C15 112.2(6) . . ?
N3 C14 C13 109.9(5) . . ?
C15 C14 C13 113.5(6) . . ?
C30 C31 C32 122.7(7) . . ?
C28 C27 C32 122.7(6) . . ?
C28 C27 N4 118.0(6) . . ?
C32 C27 N4 118.9(6) . . ?
C27 C28 C29 116.8(6) . . ?
C27 C28 C34 122.7(6) . . ?
C29 C28 C34 120.5(6) . . ?
C29 C30 C31 117.4(7) . . ?
C29 C30 C35 121.3(8) . . ?
C31 C30 C35 121.1(7) . . ?
C30 C29 C28 123.3(7) . . ?
C27 C32 C31 117.0(6) . . ?
C27 C32 C33 122.6(6) . . ?
C31 C32 C33 120.4(7) . . ?
C19 N4 C20 109.8(5) . . ?
C19 N4 C27 128.5(5) . . ?
C20 N4 C27 121.7(5) . . ?
C20 C21 N5 107.2(6) . . ?
C19 N5 C21 111.8(5) . . ?
C19 N5 C22 124.6(5) . . ?
C21 N5 C22 123.5(5) . . ?
C21 C20 N4 107.4(6) . . ?
N5 C19 N4 103.8(5) . . ?
N5 C19 Ni1 129.1(4) . . ?
N4 C19 Ni1 127.0(4) . . ?
N5 C22 C23 114.4(5) . . ?
C16 C15 C14 114.9(7) . . ?
C16 C15 C17 110.8(9) . . ?
C14 C15 C17 112.5(7) . . ?
C14 N3 S1 126.2(5) . . ?
O2 S1 O1 122.9(3) . . ?
O2 S1 N3 110.9(3) . . ?
O1 S1 N3 108.9(3) . . ?
O2 S1 C18 103.0(4) . . ?
O1 S1 C18 104.0(4) . . ?
N3 S1 C18 105.3(4) . . ?
F1 C18 F2 108.0(7) . . ?
F1 C18 F3 108.1(7) . . ?
F2 C18 F3 108.5(8) . . ?
F1 C18 S1 111.4(6) . . ?
F2 C18 S1 111.5(6) . . ?
F3 C18 S1 109.2(6) . . ?
N6 C23 C22 107.5(5) . . ?
N6 C23 C24 111.3(6) . . ?
C22 C23 C24 112.6(5) . . ?
C25 C24 C26 113.8(8) . . ?
C25 C24 C23 112.7(7) . . ?
C26 C24 C23 109.5(8) . . ?
C23 N6 S2 126.5(5) . . ?
O3 S2 O4 122.1(4) . . ?
O3 S2 N6 110.1(4) . . ?
O4 S2 N6 109.8(4) . . ?
O3 S2 C36 103.2(5) . . ?
O4 S2 C36 104.9(4) . . ?
N6 S2 C36 105.0(4) . . ?
F6 C36 F4 107.7(8) . . ?
F6 C36 F5 107.0(8) . . ?
F4 C36 F5 108.0(8) . . ?
F6 C36 S2 111.9(7) . . ?
F4 C36 S2 112.2(7) . . ?
F5 C36 S2 109.8(6) . . ?
Cl3 C37 Cl4 113.1(6) . . ?
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 C19 1.878(6) . ?
Ni1 C1 1.880(6) . ?
Ni1 Cl1 2.2212(19) . ?
Ni1 Cl2 2.2246(19) . ?
O1 S1 1.427(5) . ?
C2 C3 1.337(9) . ?
C2 N2 1.383(8) . ?
C3 N1 1.396(8) . ?
C1 N2 1.345(7) . ?
C1 N1 1.368(7) . ?
N2 C13 1.462(8) . ?
N1 C4 1.449(7) . ?
C9 C4 1.377(9) . ?
C9 C8 1.415(9) . ?
C9 C10 1.500(9) . ?
C4 C5 1.383(9) . ?
C8 C7 1.373(10) . ?
C5 C6 1.413(9) . ?
C5 C11 1.506(10) . ?
C7 C6 1.373(10) . ?
C7 C12 1.509(9) . ?
C13 C14 1.523(9) . ?
C14 N3 1.482(8) . ?
C14 C15 1.516(10) . ?
C31 C30 1.381(10) . ?
C31 C32 1.399(9) . ?
C27 C28 1.384(9) . ?
C27 C32 1.387(9) . ?
C27 N4 1.450(8) . ?
C28 C29 1.399(9) . ?
C28 C34 1.487(9) . ?
C30 C29 1.368(10) . ?
C30 C35 1.516(10) . ?
C33 C32 1.506(10) . ?
N4 C19 1.380(7) . ?
N4 C20 1.389(8) . ?
C21 C20 1.316(9) . ?
C21 N5 1.377(8) . ?
N5 C19 1.340(7) . ?
N5 C22 1.473(7) . ?
C22 C23 1.514(8) . ?
C15 C16 1.398(13) . ?
C15 C17 1.523(11) . ?
O2 S1 1.410(5) . ?
N3 S1 1.571(6) . ?
S1 C18 1.826(9) . ?
F1 C18 1.304(8) . ?
F2 C18 1.311(9) . ?
C18 F3 1.319(9) . ?
C23 N6 1.467(9) . ?
C23 C24 1.540(9) . ?
C25 C24 1.516(12) . ?
C26 C24 1.529(14) . ?
N6 S2 1.573(6) . ?
S2 O3 1.413(6) . ?
S2 O4 1.419(5) . ?
S2 C36 1.816(9) . ?
F5 C36 1.329(9) . ?
F6 C36 1.303(10) . ?
F4 C36 1.313(10) . ?
Cl3 C37 1.687(12) . ?
Cl4 C37 1.724(11) . ?
