#------------------------------------------------------------------------------
#$Date: 2021-12-22 00:57:44 +0200 (Wed, 22 Dec 2021) $
#$Revision: 271562 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/94/7129447.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_7129447
loop_
_publ_author_name
'Sinha, Soumalya'
'Tran, Giang N.'
'Na, Hanah'
'Mirica, Liviu M.'
_publ_section_title
;
 Electrocatalytic H2 evolution promoted by a bioinspired (N2S2)Ni(II)
 complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05139C
_journal_year                    2022
_chemical_formula_moiety         'C18 H20 N4 Ni S2, 2(C F3 O3 S)'
_chemical_formula_sum            'C20 H20 F6 N4 Ni O6 S4'
_chemical_formula_weight         713.35
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-04 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.8623(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1552(4)
_cell_length_b                   22.3576(7)
_cell_length_c                   11.9838(4)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.62
_cell_measurement_theta_min      2.79
_cell_volume                     2754.01(16)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.0527
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74511
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.328
_diffrn_reflns_theta_min         1.822
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.8028
_exptl_absorpt_correction_T_min  0.7354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.235
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         17300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0352P)²+0.5624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12323
_reflns_number_total             17300
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05139c2.cif
_cod_data_source_block           l10316
_cod_original_cell_volume        2754.00(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129447
_shelx_shelxl_version_number     2014/7
_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   0.737
_shelx_estimated_absorpt_t_max   0.783
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
Ni1 Ni 0.50163(2) 0.70787(2) 0.64188(2) 0.01019(3) Uani 1 1 d . . . . .
S1 S 0.27641(3) 0.70068(2) 0.51647(3) 0.01378(5) Uani 1 1 d . . . . .
S2 S 0.72668(3) 0.69044(2) 0.76315(2) 0.01227(5) Uani 1 1 d . . . . .
N1 N 0.46949(9) 0.63465(4) 0.73242(8) 0.01088(14) Uani 1 1 d . . . . .
N2 N 0.52623(9) 0.64595(4) 0.52535(8) 0.01039(14) Uani 1 1 d . . . . .
N3 N 0.46488(10) 0.76686(4) 0.75684(9) 0.01557(17) Uani 1 1 d . . . . .
N4 N 0.54289(10) 0.77657(4) 0.55061(9) 0.01555(17) Uani 1 1 d . . . . .
C1 C 0.56970(10) 0.60402(5) 0.81308(9) 0.01154(16) Uani 1 1 d . . . . .
C2 C 0.54980(12) 0.55219(5) 0.86755(10) 0.01522(19) Uani 1 1 d . . . . .
H2 H 0.6217 0.5306 0.9229 0.018 Uiso 1 1 calc R U . . .
C3 C 0.42408(12) 0.53241(5) 0.84020(11) 0.0177(2) Uani 1 1 d . . . . .
H3 H 0.4086 0.4977 0.8783 0.021 Uiso 1 1 calc R U . . .
C4 C 0.32092(12) 0.56372(5) 0.75669(11) 0.01588(19) Uani 1 1 d . . . . .
H4 H 0.2339 0.5508 0.7366 0.019 Uiso 1 1 calc R U . . .
C5 C 0.34726(10) 0.61442(5) 0.70292(9) 0.01241(17) Uani 1 1 d . . . . .
C6 C 0.23551(11) 0.64832(6) 0.61129(11) 0.0175(2) Uani 1 1 d . . . . .
H6A H 0.1905 0.6705 0.6551 0.021 Uiso 1 1 calc R U . . .
H6B H 0.1729 0.6189 0.5581 0.021 Uiso 1 1 calc R U . . .
C7 C 0.29424(11) 0.65352(5) 0.40151(10) 0.01502(19) Uani 1 1 d . . . . .
H7A H 0.2237 0.6234 0.3767 0.018 Uiso 1 1 calc R U . . .
H7B H 0.2823 0.6785 0.3298 0.018 Uiso 1 1 calc R U . . .
C8 C 0.42181(11) 0.62142(5) 0.43810(9) 0.01225(17) Uani 1 1 d . . . . .
C9 C 0.43183(13) 0.56948(5) 0.37856(11) 0.0178(2) Uani 1 1 d . . . . .
H9 H 0.3570 0.5521 0.3182 0.021 Uiso 1 1 calc R U . . .
C10 C 0.55331(14) 0.54364(5) 0.40913(11) 0.0201(2) Uani 1 1 d . . . . .
H10 H 0.5622 0.5075 0.3714 0.024 Uiso 1 1 calc R U . . .
C11 C 0.66169(12) 0.57067(5) 0.49480(10) 0.0166(2) Uani 1 1 d . . . . .
H11 H 0.7460 0.5543 0.5142 0.020 Uiso 1 1 calc R U . . .
C12 C 0.64485(11) 0.62207(5) 0.55183(9) 0.01189(17) Uani 1 1 d . . . . .
C13 C 0.75893(11) 0.65516(5) 0.64155(10) 0.01402(18) Uani 1 1 d . . . . .
H13A H 0.7868 0.6863 0.5979 0.017 Uiso 1 1 calc R U . . .
H13B H 0.8321 0.6268 0.6772 0.017 Uiso 1 1 calc R U . . .
C14 C 0.70661(11) 0.62709(5) 0.84826(10) 0.01469(18) Uani 1 1 d . . . . .
H14A H 0.7613 0.5939 0.8398 0.018 Uiso 1 1 calc R U . . .
H14B H 0.7405 0.6383 0.9350 0.018 Uiso 1 1 calc R U . . .
C15 C 0.43584(11) 0.79839(5) 0.81715(10) 0.01340(17) Uani 1 1 d . . . . .
C16 C 0.39986(12) 0.83827(5) 0.89458(10) 0.0168(2) Uani 1 1 d . . . . .
H16A H 0.3049 0.8399 0.8663 0.025 Uiso 1 1 calc R U . . .
H16B H 0.4338 0.8784 0.8917 0.025 Uiso 1 1 calc R U . . .
H16C H 0.4367 0.8234 0.9780 0.025 Uiso 1 1 calc R U . . .
C17 C 0.58068(12) 0.80949(5) 0.49976(11) 0.0175(2) Uani 1 1 d . . . . .
C18 C 0.62953(17) 0.85152(7) 0.43500(14) 0.0304(3) Uani 1 1 d . . . . .
H18A H 0.6554 0.8298 0.3769 0.046 Uiso 1 1 calc R U . . .
H18B H 0.7050 0.8728 0.4928 0.046 Uiso 1 1 calc R U . . .
H18C H 0.5612 0.8804 0.3916 0.046 Uiso 1 1 calc R U . . .
S4 S 1.05414(3) 0.50278(2) 0.27091(3) 0.01504(5) Uani 1 1 d . . . . .
F4 F 0.82632(8) 0.55554(4) 0.17183(9) 0.0321(2) Uani 1 1 d . . . . .
F5 F 0.88115(9) 0.50543(5) 0.04647(8) 0.0364(2) Uani 1 1 d . . . . .
F6 F 0.97167(10) 0.59018(4) 0.11338(10) 0.0430(3) Uani 1 1 d . . . . .
O4 O 1.08667(10) 0.54659(4) 0.36627(9) 0.02310(19) Uani 1 1 d . . . . .
O5 O 0.98961(9) 0.44998(4) 0.28903(9) 0.02282(18) Uani 1 1 d . . . . .
O6 O 1.15413(9) 0.49150(5) 0.22559(9) 0.0252(2) Uani 1 1 d . . . . .
C20 C 0.92719(13) 0.54027(6) 0.14412(12) 0.0220(2) Uani 1 1 d . . . . .
S3 S 0.50036(3) 0.71474(2) 0.20133(2) 0.01293(5) Uani 1 1 d . . . . .
F1 F 0.65577(10) 0.66861(5) 0.10576(9) 0.0384(2) Uani 1 1 d . . . . .
F2 F 0.45732(9) 0.67978(4) -0.02022(7) 0.03055(19) Uani 1 1 d . . . . .
F3 F 0.50627(12) 0.60888(4) 0.11066(10) 0.0431(3) Uani 1 1 d . . . . .
O1 O 0.59246(10) 0.69505(5) 0.31702(8) 0.02326(19) Uani 1 1 d . . . . .
O2 O 0.36560(9) 0.70310(4) 0.17714(9) 0.01947(16) Uani 1 1 d . . . . .
O3 O 0.52554(9) 0.77349(4) 0.16488(9) 0.02068(17) Uani 1 1 d . . . . .
C19 C 0.53171(14) 0.66552(6) 0.09425(12) 0.0218(2) 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'
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'
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
N4 Ni1 N2 91.46(4) . . ?
N4 Ni1 N3 91.23(4) . . ?
N2 Ni1 N3 175.96(4) . . ?
N4 Ni1 N1 176.03(4) . . ?
N2 Ni1 N1 85.39(3) . . ?
N3 Ni1 N1 92.04(4) . . ?
N4 Ni1 S1 96.61(3) . . ?
N2 Ni1 S1 84.97(3) . . ?
N3 Ni1 S1 91.72(3) . . ?
N1 Ni1 S1 85.54(3) . . ?
N4 Ni1 S2 92.65(3) . . ?
N2 Ni1 S2 85.27(3) . . ?
N3 Ni1 S2 97.61(3) . . ?
N1 Ni1 S2 84.69(3) . . ?
S1 Ni1 S2 166.703(11) . . ?
C7 S1 C6 103.35(6) . . ?
C7 S1 Ni1 96.84(4) . . ?
C6 S1 Ni1 96.26(4) . . ?
C14 S2 C13 102.67(5) . . ?
C14 S2 Ni1 98.02(4) . . ?
C13 S2 Ni1 94.11(4) . . ?
C1 N1 C5 119.40(9) . . ?
C1 N1 Ni1 120.91(7) . . ?
C5 N1 Ni1 119.45(7) . . ?
C8 N2 C12 119.83(9) . . ?
C8 N2 Ni1 119.91(7) . . ?
C12 N2 Ni1 119.00(7) . . ?
C15 N3 Ni1 175.34(10) . . ?
C17 N4 Ni1 169.69(10) . . ?
N1 C1 C2 121.45(10) . . ?
N1 C1 C14 119.64(9) . . ?
C2 C1 C14 118.88(10) . . ?
C3 C2 C1 119.20(10) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.38(10) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 118.73(11) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.79(10) . . ?
N1 C5 C6 119.26(9) . . ?
C4 C5 C6 118.93(10) . . ?
C5 C6 S1 116.36(8) . . ?
C5 C6 H6A 108.2 . . ?
S1 C6 H6A 108.2 . . ?
C5 C6 H6B 108.2 . . ?
S1 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
C8 C7 S1 115.45(8) . . ?
C8 C7 H7A 108.4 . . ?
S1 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
S1 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
N2 C8 C9 121.49(10) . . ?
N2 C8 C7 118.01(9) . . ?
C9 C8 C7 120.42(10) . . ?
C10 C9 C8 118.56(11) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C11 C10 C9 119.80(11) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 118.74(11) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N2 C12 C11 121.45(10) . . ?
N2 C12 C13 117.08(9) . . ?
C11 C12 C13 121.42(10) . . ?
C12 C13 S2 114.33(8) . . ?
C12 C13 H13A 108.7 . . ?
S2 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
S2 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C1 C14 S2 116.33(8) . . ?
C1 C14 H14A 108.2 . . ?
S2 C14 H14A 108.2 . . ?
C1 C14 H14B 108.2 . . ?
S2 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
N3 C15 C16 179.54(14) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C18 179.78(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 S4 O4 115.15(6) . . ?
O6 S4 O5 114.75(6) . . ?
O4 S4 O5 115.07(6) . . ?
O6 S4 C20 103.31(6) . . ?
O4 S4 C20 102.86(6) . . ?
O5 S4 C20 103.27(6) . . ?
F6 C20 F5 107.78(12) . . ?
F6 C20 F4 107.18(11) . . ?
F5 C20 F4 107.07(11) . . ?
F6 C20 S4 111.28(9) . . ?
F5 C20 S4 111.83(9) . . ?
F4 C20 S4 111.46(10) . . ?
O1 S3 O2 115.99(6) . . ?
O1 S3 O3 114.82(6) . . ?
O2 S3 O3 114.43(6) . . ?
O1 S3 C19 103.49(6) . . ?
O2 S3 C19 102.70(6) . . ?
O3 S3 C19 102.86(6) . . ?
F3 C19 F2 107.21(12) . . ?
F3 C19 F1 107.79(11) . . ?
F2 C19 F1 107.35(11) . . ?
F3 C19 S3 111.13(9) . . ?
F2 C19 S3 111.45(9) . . ?
F1 C19 S3 111.69(10) . . ?
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 N4 2.0392(10) . ?
Ni1 N2 2.0590(9) . ?
Ni1 N3 2.0602(10) . ?
Ni1 N1 2.0707(9) . ?
Ni1 S1 2.3796(3) . ?
Ni1 S2 2.3940(3) . ?
S1 C7 1.8060(12) . ?
S1 C6 1.8091(12) . ?
S2 C14 1.8094(11) . ?
S2 C13 1.8118(11) . ?
N1 C1 1.3467(14) . ?
N1 C5 1.3469(14) . ?
N2 C8 1.3434(14) . ?
N2 C12 1.3455(14) . ?
N3 C15 1.1428(14) . ?
N4 C17 1.1360(15) . ?
C1 C2 1.3894(15) . ?
C1 C14 1.5087(15) . ?
C2 C3 1.3830(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.3860(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3905(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.5069(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.4992(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.3900(15) . ?
C9 C10 1.3851(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.3842(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.3868(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.5031(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.4514(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.4530(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
S4 O6 1.4400(10) . ?
S4 O4 1.4405(9) . ?
S4 O5 1.4422(9) . ?
S4 C20 1.8289(13) . ?
F4 C20 1.3354(16) . ?
F5 C20 1.3315(17) . ?
F6 C20 1.3302(16) . ?
S3 O1 1.4368(10) . ?
S3 O2 1.4398(9) . ?
S3 O3 1.4459(9) . ?
S3 C19 1.8244(13) . ?
F1 C19 1.3382(17) . ?
F2 C19 1.3369(15) . ?
F3 C19 1.3291(16) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 O5 0.95 2.39 3.3044(15) 161.2 3_666
C6 H6A O3 0.99 2.27 3.1816(15) 153.4 4_576
C7 H7A O4 0.99 2.27 3.2397(15) 166.2 1_455
C7 H7B O2 0.99 2.41 3.2794(15) 145.6 .
C9 H9 O6 0.95 2.50 3.4034(16) 159.6 1_455
C13 H13B O5 0.99 2.54 3.5033(15) 165.0 3_766
C14 H14A O6 0.99 2.39 3.3607(15) 165.5 3_766
C16 H16A O1 0.98 2.34 3.2713(16) 157.9 4_576
C16 H16B O4 0.98 2.49 3.4108(16) 155.8 4_576
C16 H16C O3 0.98 2.35 3.3206(15) 171.3 1_556
C18 H18C O5 0.98 2.54 3.3237(17) 136.4 2_655
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
C5 N1 C1 C2 -0.60(15) . . . . ?
Ni1 N1 C1 C2 -175.04(8) . . . . ?
C5 N1 C1 C14 -178.85(9) . . . . ?
Ni1 N1 C1 C14 6.71(13) . . . . ?
N1 C1 C2 C3 -1.42(17) . . . . ?
C14 C1 C2 C3 176.84(10) . . . . ?
C1 C2 C3 C4 1.75(18) . . . . ?
C2 C3 C4 C5 -0.14(17) . . . . ?
C1 N1 C5 C4 2.30(15) . . . . ?
Ni1 N1 C5 C4 176.82(8) . . . . ?
C1 N1 C5 C6 -179.13(10) . . . . ?
Ni1 N1 C5 C6 -4.61(13) . . . . ?
C3 C4 C5 N1 -1.93(17) . . . . ?
C3 C4 C5 C6 179.49(11) . . . . ?
N1 C5 C6 S1 17.33(14) . . . . ?
C4 C5 C6 S1 -164.06(9) . . . . ?
C7 S1 C6 C5 80.40(10) . . . . ?
Ni1 S1 C6 C5 -18.18(9) . . . . ?
C6 S1 C7 C8 -80.15(9) . . . . ?
Ni1 S1 C7 C8 17.98(8) . . . . ?
C12 N2 C8 C9 3.81(16) . . . . ?
Ni1 N2 C8 C9 -163.27(8) . . . . ?
C12 N2 C8 C7 -172.94(9) . . . . ?
Ni1 N2 C8 C7 19.98(13) . . . . ?
S1 C7 C8 N2 -26.30(13) . . . . ?
S1 C7 C8 C9 156.91(9) . . . . ?
N2 C8 C9 C10 -1.35(17) . . . . ?
C7 C8 C9 C10 175.32(11) . . . . ?
C8 C9 C10 C11 -1.87(18) . . . . ?
C9 C10 C11 C12 2.60(18) . . . . ?
C8 N2 C12 C11 -3.04(15) . . . . ?
Ni1 N2 C12 C11 164.16(8) . . . . ?
C8 N2 C12 C13 174.13(9) . . . . ?
Ni1 N2 C12 C13 -18.67(12) . . . . ?
C10 C11 C12 N2 -0.16(17) . . . . ?
C10 C11 C12 C13 -177.21(11) . . . . ?
N2 C12 C13 S2 36.16(12) . . . . ?
C11 C12 C13 S2 -146.67(9) . . . . ?
C14 S2 C13 C12 68.34(9) . . . . ?
Ni1 S2 C13 C12 -30.84(8) . . . . ?
N1 C1 C14 S2 -7.54(14) . . . . ?
C2 C1 C14 S2 174.16(8) . . . . ?
C13 S2 C14 C1 -91.63(9) . . . . ?
Ni1 S2 C14 C1 4.45(9) . . . . ?
O6 S4 C20 F6 -58.92(12) . . . . ?
O4 S4 C20 F6 61.20(12) . . . . ?
O5 S4 C20 F6 -178.77(10) . . . . ?
O6 S4 C20 F5 61.67(11) . . . . ?
O4 S4 C20 F5 -178.20(10) . . . . ?
O5 S4 C20 F5 -58.18(11) . . . . ?
O6 S4 C20 F4 -178.51(9) . . . . ?
O4 S4 C20 F4 -58.39(10) . . . . ?
O5 S4 C20 F4 61.64(10) . . . . ?
O1 S3 C19 F3 63.48(12) . . . . ?
O2 S3 C19 F3 -57.58(11) . . . . ?
O3 S3 C19 F3 -176.68(10) . . . . ?
O1 S3 C19 F2 -177.00(10) . . . . ?
O2 S3 C19 F2 61.94(11) . . . . ?
O3 S3 C19 F2 -57.16(11) . . . . ?
O1 S3 C19 F1 -56.93(10) . . . . ?
O2 S3 C19 F1 -177.99(9) . . . . ?
O3 S3 C19 F1 62.91(10) . . . . ?
