#------------------------------------------------------------------------------
#$Date: 2024-01-07 13:51:01 +0200 (Sun, 07 Jan 2024) $
#$Revision: 288945 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/29/2022942.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022942
loop_
_publ_author_name
'Khan, Sultana Shakila'
'Howlader, Md. Belayet Hossain'
'Sheikh, Md. Chanmiya'
'Miyatake, Ryuta'
'Zangrando, Ennio'
'Ansary, Md. Rezaul Haque'
_publ_section_title
;
 Crystal structure of S-n-octyl 3-(1-phenylethylidene)dithiocarbazate and
 of its bis-chelated nickel(II) complex
;
_journal_coeditor_code           ZV2030
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1137
_journal_page_last               1141
_journal_paper_doi               10.1107/S2056989023009726
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Ni (C17 H25 N2 S2)2]'
_chemical_formula_moiety         'C34 H50 N4 Ni S4'
_chemical_formula_sum            'C34 H50 N4 Ni S4'
_chemical_formula_weight         701.73
_chemical_name_systematic
;
Bis[S-n-octyl 3-(1-phenylethylidene)dithiocarbazato]nickel(II)
;
_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
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                90
_cell_angle_beta                 114.000(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6399(3)
_cell_length_b                   17.6532(5)
_cell_length_c                   16.7596(3)
_cell_measurement_reflns_used    26150
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      1.76
_cell_volume                     3686.6(3)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2018)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2018)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2018)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX 2018.3 (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35807
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         1.761
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       needle
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         8419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0416
_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)+(0.0435P)²+1.4889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                6674
_reflns_number_total             8419
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zv2030sup1.cif
_cod_data_source_block           NiL2
_cod_depositor_comments
'Adding full bibliography for 2022941--2022942.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022942
_cod_database_fobs_code          2022942
_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   0.817
_shelx_estimated_absorpt_t_max   0.977
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.74039(2) 0.25330(2) 0.25385(2) 0.03168(8) Uani d 1 . .
S S1 0.84963(5) 0.16206(3) 0.31516(4) 0.04322(14) Uani d 1 . .
S S2 1.08344(5) 0.17784(3) 0.40403(4) 0.05019(16) Uani d 1 . .
S S3 0.61639(5) 0.17236(3) 0.18452(4) 0.04295(14) Uani d 1 . .
S S4 0.38828(5) 0.20819(3) 0.08597(4) 0.04600(14) Uani d 1 . .
N N1 0.84293(13) 0.31828(8) 0.34158(10) 0.0311(3) Uani d 1 . .
N N2 0.95110(13) 0.29419(9) 0.37651(10) 0.0357(4) Uani d 1 . .
N N3 0.65212(13) 0.32728(8) 0.17072(10) 0.0301(3) Uani d 1 . .
N N4 0.54030(13) 0.31270(9) 0.13143(10) 0.0345(4) Uani d 1 . .
C C1 0.71951(16) 0.41247(10) 0.34871(12) 0.0313(4) Uani d 1 . .
C C2 0.63589(16) 0.36389(11) 0.34242(12) 0.0353(4) Uani d 1 . .
H H2 0.649382 0.311221 0.352804 0.042 Uiso calc 1 . .
C C3 0.53335(17) 0.39187(12) 0.32114(14) 0.0423(5) Uani d 1 . .
H H3 0.476887 0.358265 0.316505 0.051 Uiso calc 1 . .
C C4 0.51303(18) 0.46818(13) 0.30670(15) 0.0455(5) Uani d 1 . .
H H4 0.442648 0.487096 0.292229 0.055 Uiso calc 1 . .
C C5 0.59488(19) 0.51736(12) 0.31323(15) 0.0456(5) Uani d 1 . .
H H5 0.580546 0.569943 0.302850 0.055 Uiso calc 1 . .
C C6 0.69736(17) 0.49012(10) 0.33480(13) 0.0369(4) Uani d 1 . .
H H6 0.753509 0.524340 0.340292 0.044 Uiso calc 1 . .
C C7 0.82927(16) 0.38357(10) 0.37186(12) 0.0316(4) Uani d 1 . .
C C8 0.92187(17) 0.43050(11) 0.43057(14) 0.0405(5) Uani d 1 . .
H H8A 0.967649 0.400021 0.480793 0.049 Uiso calc 1 . .
H H8B 0.894927 0.474549 0.451068 0.049 Uiso calc 1 . .
H H8C 0.963667 0.447671 0.398296 0.049 Uiso calc 1 . .
C C9 0.95825(17) 0.22217(11) 0.36603(13) 0.0367(4) Uani d 1 . .
C C10 1.17362(18) 0.25061(14) 0.46973(15) 0.0509(6) Uani d 1 . .
H H10A 1.140263 0.275184 0.505639 0.061 Uiso calc 1 . .
H H10B 1.240558 0.225943 0.510265 0.061 Uiso calc 1 . .
C C11 1.20302(19) 0.31163(14) 0.41984(15) 0.0513(6) Uani d 1 . .
H H11A 1.138161 0.341163 0.384373 0.062 Uiso calc 1 . .
H H11B 1.230706 0.287810 0.379651 0.062 Uiso calc 1 . .
C C12 1.2880(2) 0.36459(17) 0.48235(18) 0.0684(8) Uani d 1 . .
H H12A 1.261218 0.385392 0.524572 0.082 Uiso calc 1 . .
H H12B 1.353331 0.334666 0.515807 0.082 Uiso calc 1 . .
C C13 1.3188(2) 0.43029(17) 0.4382(2) 0.0740(8) Uani d 1 . .
H H13A 1.389438 0.450271 0.478590 0.089 Uiso calc 1 . .
H H13B 1.326489 0.411161 0.385544 0.089 Uiso calc 1 . .
C C14 1.2390(2) 0.49362(15) 0.41222(17) 0.0594(7) Uani d 1 . .
H H14A 1.239582 0.517821 0.465697 0.071 Uiso calc 1 . .
H H14B 1.166457 0.472263 0.379554 0.071 Uiso calc 1 . .
C C15 1.2602(2) 0.55481(15) 0.35546(16) 0.0587(7) Uani d 1 . .
H H15A 1.269751 0.529466 0.306412 0.070 Uiso calc 1 . .
H H15B 1.195840 0.587481 0.330127 0.070 Uiso calc 1 . .
C C16 1.3558(2) 0.60421(18) 0.40216(18) 0.0683(7) Uani d 1 . .
H H16A 1.420947 0.572151 0.424799 0.082 Uiso calc 1 . .
H H16B 1.348212 0.627938 0.452884 0.082 Uiso calc 1 . .
C C17 1.3710(3) 0.66657(19) 0.3449(2) 0.0846(9) Uani d 1 . .
H H17A 1.432010 0.698486 0.380235 0.102 Uiso calc 1 . .
H H17B 1.305876 0.697621 0.320527 0.102 Uiso calc 1 . .
H H17C 1.384727 0.643577 0.297226 0.102 Uiso calc 1 . .
C C18 0.79429(16) 0.40675(10) 0.17028(12) 0.0311(4) Uani d 1 . .
C C19 0.86459(16) 0.34878(11) 0.17231(12) 0.0341(4) Uani d 1 . .
H H19 0.838889 0.298260 0.159744 0.041 Uiso calc 1 . .
C C20 0.97162(17) 0.36419(13) 0.19250(13) 0.0414(5) Uani d 1 . .
H H20 1.019032 0.324289 0.193909 0.050 Uiso calc 1 . .
C C21 1.00957(18) 0.43770(14) 0.21063(14) 0.0455(5) Uani d 1 . .
H H21 1.082960 0.448151 0.224205 0.055 Uiso calc 1 . .
C C22 0.94112(19) 0.49591(13) 0.20904(14) 0.0457(5) Uani d 1 . .
H H22 0.967704 0.546150 0.222558 0.055 Uiso calc 1 . .
C C23 0.83347(17) 0.48093(11) 0.18769(13) 0.0372(4) Uani d 1 . .
H H23 0.786094 0.521277 0.184876 0.045 Uiso calc 1 . .
C C24 0.67924(16) 0.39092(10) 0.14602(12) 0.0309(4) Uani d 1 . .
C C25 0.59705(17) 0.44680(11) 0.09090(14) 0.0386(5) Uani d 1 . .
H H25A 0.553452 0.423904 0.034202 0.046 Uiso calc 1 . .
H H25B 0.633169 0.491993 0.082072 0.046 Uiso calc 1 . .
H H25C 0.550715 0.461094 0.120355 0.046 Uiso calc 1 . .
C C26 0.52026(17) 0.24162(11) 0.13485(13) 0.0358(4) Uani d 1 . .
C C27 0.31613(18) 0.29143(12) 0.02909(14) 0.0436(5) Uani d 1 . .
H H27A 0.358150 0.316283 0.000245 0.052 Uiso calc 1 . .
H H27B 0.246964 0.275151 -0.017279 0.052 Uiso calc 1 . .
C C28 0.29357(18) 0.34919(12) 0.08641(14) 0.0436(5) Uani d 1 . .
H H28A 0.245687 0.326397 0.111130 0.052 Uiso calc 1 . .
H H28B 0.361711 0.363080 0.135586 0.052 Uiso calc 1 . .
C C29 0.24138(18) 0.41999(12) 0.03573(14) 0.0437(5) Uani d 1 . .
H H29A 0.290487 0.443173 0.012497 0.052 Uiso calc 1 . .
H H29B 0.174836 0.405413 -0.014688 0.052 Uiso calc 1 . .
C C30 0.2140(2) 0.47840(13) 0.08941(15) 0.0488(5) Uani d 1 . .
H H30A 0.170690 0.453715 0.117230 0.059 Uiso calc 1 . .
H H30B 0.281430 0.496272 0.136649 0.059 Uiso calc 1 . .
C C31 0.15295(19) 0.54626(12) 0.03832(15) 0.0456(5) Uani d 1 . .
H H31A 0.197589 0.572328 0.012675 0.055 Uiso calc 1 . .
H H31B 0.087024 0.528287 -0.010493 0.055 Uiso calc 1 . .
C C32 0.1218(2) 0.60272(13) 0.09154(15) 0.0516(6) Uani d 1 . .
H H32A 0.083050 0.575616 0.121678 0.062 Uiso calc 1 . .
H H32B 0.187996 0.624210 0.136973 0.062 Uiso calc 1 . .
C C33 0.0526(2) 0.66669(14) 0.03960(17) 0.0542(6) Uani d 1 . .
H H33A -0.013476 0.645405 -0.006231 0.065 Uiso calc 1 . .
H H33B 0.091524 0.694443 0.010095 0.065 Uiso calc 1 . .
C C34 0.0215(2) 0.72192(17) 0.0943(2) 0.0741(8) Uani d 1 . .
H H34A -0.018940 0.695217 0.122478 0.089 Uiso calc 1 . .
H H34B -0.023206 0.762201 0.056803 0.089 Uiso calc 1 . .
H H34C 0.086370 0.744135 0.139102 0.089 Uiso calc 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Ni1 N1 . . 101.11(7) ?
N3 Ni1 S1 . . 163.41(5) ?
N1 Ni1 S1 . . 86.26(5) ?
N3 Ni1 S3 . . 86.40(5) ?
N1 Ni1 S3 . . 164.97(5) ?
S1 Ni1 S3 . . 90.02(2) ?
C9 S1 Ni1 . . 93.66(7) ?
C9 S2 C10 . . 103.05(10) ?
C26 S3 Ni1 . . 93.75(7) ?
C26 S4 C27 . . 102.03(10) ?
C7 N1 N2 . . 113.29(16) ?
C7 N1 Ni1 . . 130.19(14) ?
N2 N1 Ni1 . . 116.46(11) ?
C9 N2 N1 . . 111.31(16) ?
C24 N3 N4 . . 113.59(15) ?
C24 N3 Ni1 . . 129.67(14) ?
N4 N3 Ni1 . . 116.71(11) ?
C26 N4 N3 . . 111.30(16) ?
C2 C1 C6 . . 118.27(18) ?
C2 C1 C7 . . 121.16(16) ?
C6 C1 C7 . . 120.55(18) ?
C3 C2 C1 . . 120.55(18) ?
C3 C2 H2 . . 119.7 ?
C1 C2 H2 . . 119.7 ?
C4 C3 C2 . . 120.3(2) ?
C4 C3 H3 . . 119.9 ?
C2 C3 H3 . . 119.9 ?
C3 C4 C5 . . 120.1(2) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C6 C5 C4 . . 120.1(2) ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C5 C6 C1 . . 120.72(19) ?
C5 C6 H6 . . 119.6 ?
C1 C6 H6 . . 119.6 ?
N1 C7 C1 . . 119.58(17) ?
N1 C7 C8 . . 121.99(18) ?
C1 C7 C8 . . 118.42(16) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N2 C9 S1 . . 124.81(16) ?
N2 C9 S2 . . 120.52(16) ?
S1 C9 S2 . . 114.67(11) ?
C11 C10 S2 . . 115.86(17) ?
C11 C10 H10A . . 108.3 ?
S2 C10 H10A . . 108.3 ?
C11 C10 H10B . . 108.3 ?
S2 C10 H10B . . 108.3 ?
H10A C10 H10B . . 107.4 ?
C10 C11 C12 . . 110.8(2) ?
C10 C11 H11A . . 109.5 ?
C12 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
C12 C11 H11B . . 109.5 ?
H11A C11 H11B . . 108.1 ?
C13 C12 C11 . . 114.6(2) ?
C13 C12 H12A . . 108.6 ?
C11 C12 H12A . . 108.6 ?
C13 C12 H12B . . 108.6 ?
C11 C12 H12B . . 108.6 ?
H12A C12 H12B . . 107.6 ?
C14 C13 C12 . . 113.5(2) ?
C14 C13 H13A . . 108.9 ?
C12 C13 H13A . . 108.9 ?
C14 C13 H13B . . 108.9 ?
C12 C13 H13B . . 108.9 ?
H13A C13 H13B . . 107.7 ?
C13 C14 C15 . . 114.0(2) ?
C13 C14 H14A . . 108.8 ?
C15 C14 H14A . . 108.8 ?
C13 C14 H14B . . 108.8 ?
C15 C14 H14B . . 108.8 ?
H14A C14 H14B . . 107.7 ?
C16 C15 C14 . . 115.3(2) ?
C16 C15 H15A . . 108.5 ?
C14 C15 H15A . . 108.5 ?
C16 C15 H15B . . 108.5 ?
C14 C15 H15B . . 108.5 ?
H15A C15 H15B . . 107.5 ?
C15 C16 C17 . . 113.7(2) ?
C15 C16 H16A . . 108.8 ?
C17 C16 H16A . . 108.8 ?
C15 C16 H16B . . 108.8 ?
C17 C16 H16B . . 108.8 ?
H16A C16 H16B . . 107.7 ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C19 C18 C23 . . 118.78(18) ?
C19 C18 C24 . . 120.72(17) ?
C23 C18 C24 . . 120.44(17) ?
C20 C19 C18 . . 120.55(19) ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C21 C20 C19 . . 120.0(2) ?
C21 C20 H20 . . 120.0 ?
C19 C20 H20 . . 120.0 ?
C22 C21 C20 . . 120.2(2) ?
C22 C21 H21 . . 119.9 ?
C20 C21 H21 . . 119.9 ?
C21 C22 C23 . . 119.9(2) ?
C21 C22 H22 . . 120.0 ?
C23 C22 H22 . . 120.0 ?
C22 C23 C18 . . 120.4(2) ?
C22 C23 H23 . . 119.8 ?
C18 C23 H23 . . 119.8 ?
N3 C24 C18 . . 118.85(17) ?
N3 C24 C25 . . 121.78(18) ?
C18 C24 C25 . . 119.33(16) ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
N4 C26 S3 . . 124.99(16) ?
N4 C26 S4 . . 120.22(16) ?
S3 C26 S4 . . 114.79(11) ?
C28 C27 S4 . . 114.80(15) ?
C28 C27 H27A . . 108.6 ?
S4 C27 H27A . . 108.6 ?
C28 C27 H27B . . 108.6 ?
S4 C27 H27B . . 108.6 ?
H27A C27 H27B . . 107.5 ?
C29 C28 C27 . . 111.69(18) ?
C29 C28 H28A . . 109.3 ?
C27 C28 H28A . . 109.3 ?
C29 C28 H28B . . 109.3 ?
C27 C28 H28B . . 109.3 ?
H28A C28 H28B . . 107.9 ?
C30 C29 C28 . . 113.72(18) ?
C30 C29 H29A . . 108.8 ?
C28 C29 H29A . . 108.8 ?
C30 C29 H29B . . 108.8 ?
C28 C29 H29B . . 108.8 ?
H29A C29 H29B . . 107.7 ?
C31 C30 C29 . . 114.60(18) ?
C31 C30 H30A . . 108.6 ?
C29 C30 H30A . . 108.6 ?
C31 C30 H30B . . 108.6 ?
C29 C30 H30B . . 108.6 ?
H30A C30 H30B . . 107.6 ?
C32 C31 C30 . . 114.30(19) ?
C32 C31 H31A . . 108.7 ?
C30 C31 H31A . . 108.7 ?
C32 C31 H31B . . 108.7 ?
C30 C31 H31B . . 108.7 ?
H31A C31 H31B . . 107.6 ?
C33 C32 C31 . . 114.56(19) ?
C33 C32 H32A . . 108.6 ?
C31 C32 H32A . . 108.6 ?
C33 C32 H32B . . 108.6 ?
C31 C32 H32B . . 108.6 ?
H32A C32 H32B . . 107.6 ?
C32 C33 C34 . . 113.5(2) ?
C32 C33 H33A . . 108.9 ?
C34 C33 H33A . . 108.9 ?
C32 C33 H33B . . 108.9 ?
C34 C33 H33B . . 108.9 ?
H33A C33 H33B . . 107.7 ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N3 . 1.9318(15) ?
Ni1 N1 . 1.9392(16) ?
Ni1 S1 . 2.1506(6) ?
Ni1 S3 . 2.1573(6) ?
S1 C9 . 1.738(2) ?
S2 C9 . 1.746(2) ?
S2 C10 . 1.809(3) ?
S3 C26 . 1.738(2) ?
S4 C26 . 1.749(2) ?
S4 C27 . 1.809(2) ?
N1 C7 . 1.303(2) ?
N1 N2 . 1.414(2) ?
N2 C9 . 1.293(3) ?
N3 C24 . 1.302(2) ?
N3 N4 . 1.417(2) ?
N4 C26 . 1.290(2) ?
C1 C2 . 1.396(3) ?
C1 C6 . 1.403(3) ?
C1 C7 . 1.476(3) ?
C2 C3 . 1.386(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.377(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.383(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.380(3) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.496(3) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C10 C11 . 1.514(3) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C12 . 1.526(4) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 C13 . 1.523(4) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 C14 . 1.496(4) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C15 . 1.542(4) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 C16 . 1.498(4) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 C17 . 1.529(4) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 C19 . 1.393(3) ?
C18 C23 . 1.400(3) ?
C18 C24 . 1.479(3) ?
C19 C20 . 1.385(3) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.384(3) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.381(3) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.388(3) ?
C22 H22 . 0.9500 ?
C23 H23 . 0.9500 ?
C24 C25 . 1.497(3) ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C27 C28 . 1.516(3) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 C29 . 1.516(3) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 C30 . 1.512(3) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C30 C31 . 1.510(3) ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
C31 C32 . 1.509(3) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 C33 . 1.502(3) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C33 C34 . 1.513(3) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 N1 N2 C9 . . . . 161.19(16) ?
Ni1 N1 N2 C9 . . . . -21.57(19) ?
C24 N3 N4 C26 . . . . 159.67(17) ?
Ni1 N3 N4 C26 . . . . -22.02(19) ?
C6 C1 C2 C3 . . . . 1.3(3) ?
C7 C1 C2 C3 . . . . 179.60(18) ?
C1 C2 C3 C4 . . . . -0.6(3) ?
C2 C3 C4 C5 . . . . 0.1(3) ?
C3 C4 C5 C6 . . . . -0.4(3) ?
C4 C5 C6 C1 . . . . 1.2(3) ?
C2 C1 C6 C5 . . . . -1.7(3) ?
C7 C1 C6 C5 . . . . -179.93(18) ?
N2 N1 C7 C1 . . . . -173.58(15) ?
Ni1 N1 C7 C1 . . . . 9.7(3) ?
N2 N1 C7 C8 . . . . 5.9(2) ?
Ni1 N1 C7 C8 . . . . -170.90(14) ?
C2 C1 C7 N1 . . . . 38.0(3) ?
C6 C1 C7 N1 . . . . -143.77(19) ?
C2 C1 C7 C8 . . . . -141.45(19) ?
C6 C1 C7 C8 . . . . 36.8(3) ?
N1 N2 C9 S1 . . . . 0.3(2) ?
N1 N2 C9 S2 . . . . -179.64(13) ?
Ni1 S1 C9 N2 . . . . 16.87(17) ?
Ni1 S1 C9 S2 . . . . -163.16(10) ?
C10 S2 C9 N2 . . . . 10.39(19) ?
C10 S2 C9 S1 . . . . -169.58(11) ?
C9 S2 C10 C11 . . . . -78.20(19) ?
S2 C10 C11 C12 . . . . -174.06(18) ?
C10 C11 C12 C13 . . . . -177.1(2) ?
C11 C12 C13 C14 . . . . 78.4(3) ?
C12 C13 C14 C15 . . . . -171.3(2) ?
C13 C14 C15 C16 . . . . -71.2(3) ?
C14 C15 C16 C17 . . . . -177.2(2) ?
C23 C18 C19 C20 . . . . 1.0(3) ?
C24 C18 C19 C20 . . . . 178.05(17) ?
C18 C19 C20 C21 . . . . -0.2(3) ?
C19 C20 C21 C22 . . . . 0.3(3) ?
C20 C21 C22 C23 . . . . -1.1(3) ?
C21 C22 C23 C18 . . . . 1.9(3) ?
C19 C18 C23 C22 . . . . -1.8(3) ?
C24 C18 C23 C22 . . . . -178.93(18) ?
N4 N3 C24 C18 . . . . -169.77(15) ?
Ni1 N3 C24 C18 . . . . 12.2(3) ?
N4 N3 C24 C25 . . . . 7.7(2) ?
Ni1 N3 C24 C25 . . . . -170.32(13) ?
C19 C18 C24 N3 . . . . 36.4(3) ?
C23 C18 C24 N3 . . . . -146.61(18) ?
C19 C18 C24 C25 . . . . -141.20(18) ?
C23 C18 C24 C25 . . . . 35.8(3) ?
N3 N4 C26 S3 . . . . 2.3(2) ?
N3 N4 C26 S4 . . . . -176.86(13) ?
Ni1 S3 C26 N4 . . . . 14.51(18) ?
Ni1 S3 C26 S4 . . . . -166.32(10) ?
C27 S4 C26 N4 . . . . 7.20(19) ?
C27 S4 C26 S3 . . . . -172.01(11) ?
C26 S4 C27 C28 . . . . -78.59(18) ?
S4 C27 C28 C29 . . . . 175.22(15) ?
C27 C28 C29 C30 . . . . 178.15(19) ?
C28 C29 C30 C31 . . . . -174.7(2) ?
C29 C30 C31 C32 . . . . 177.5(2) ?
C30 C31 C32 C33 . . . . -174.7(2) ?
C31 C32 C33 C34 . . . . 179.3(2) ?
