#------------------------------------------------------------------------------
#$Date: 2023-04-05 19:03:59 +0300 (Wed, 05 Apr 2023) $
#$Revision: 282422 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/20/2312063.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_2312063
loop_
_publ_author_name
'Das Gupta, Titir'
'Applebaum, Jack'
'Broussard, William'
'Mack, Carson'
'Wu, Che'
'Mague, Joel T.'
'Donahue, James P.'
_publ_section_title
;
 Bis[1,2-bis-(4-tert-butyl-phen-yl)ethyl-ene-1,2-di-thiol-ato(1-)]nickel(II)
 pentane 0.25-solvate.
;
_journal_coeditor_code           JY2027
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              182
_journal_page_last               186
_journal_paper_doi               10.1107/S205698902300097X
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Ni (C22 H26 S2)2], 0.25C5 H12'
_chemical_formula_sum            'C45.25 H55 Ni S4'
_chemical_formula_weight         785.84
_chemical_name_systematic
;
Bis[1,2-bis(4-tert-butylphenyl)ethylene-1,2-dithiolato(1-)]nickel(II)
pentane 0.25-solvate
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.7187(4)
_cell_length_b                   11.7187(4)
_cell_length_c                   65.014(4)
_cell_measurement_reflns_used    9381
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.637
_cell_measurement_theta_min      4.010
_cell_volume                     8928.2(7)
_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2021)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018/1 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 VENTURE PHOTON 3 CPAD'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 3 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -80
_diffrn_reflns_number            203444
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.660
_diffrn_reflns_theta_min         4.010
_diffrn_source                   'INCOATEC I\mS micro----focus source'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.576
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             3348
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.566
_refine_diff_density_min         -0.397
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8886
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0951P)²+5.7915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                8592
_reflns_number_total             8886
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jy2027sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        8928.2(8)
_cod_database_code               2312063
_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   0.618
_shelx_estimated_absorpt_t_max   0.878
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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 0.11325(6) 0.50471(6) 0.66096(2) 0.02572(18) Uani d 1 . .
S S1 0.16585(8) 0.54152(9) 0.63052(2) 0.0270(2) Uani d 1 . .
S S2 0.26404(8) 0.40913(9) 0.66631(2) 0.0284(2) Uani d 1 . .
S S3 -0.03961(8) 0.59838(8) 0.65575(2) 0.0264(2) Uani d 1 . .
S S4 0.06448(9) 0.46883(9) 0.69166(2) 0.0318(2) Uani d 1 . .
C C1 0.2970(3) 0.4783(3) 0.62760(6) 0.0252(7) Uani d 1 . .
C C2 0.3415(3) 0.4174(3) 0.64413(6) 0.0253(7) Uani d 1 . .
C C3 -0.1135(3) 0.5915(3) 0.67829(6) 0.0269(8) Uani d 1 . .
C C4 -0.0659(3) 0.5317(3) 0.69492(6) 0.0295(8) Uani d 1 . .
C C5 0.3489(3) 0.4871(3) 0.60685(6) 0.0244(7) Uani d 1 . .
C C6 0.3989(3) 0.3928(4) 0.59745(6) 0.0277(8) Uani d 1 . .
H H6 0.408370 0.323934 0.604960 0.033 Uiso calc 1 . .
C C7 0.4348(3) 0.3990(4) 0.57716(6) 0.0300(8) Uani d 1 . .
H H7 0.467590 0.333322 0.570971 0.036 Uiso calc 1 . .
C C8 0.4244(3) 0.4987(4) 0.56554(6) 0.0303(8) Uani d 1 . .
C C9 0.3773(4) 0.5935(4) 0.57528(6) 0.0308(8) Uani d 1 . .
H H9 0.370156 0.662995 0.567872 0.037 Uiso calc 1 . .
C C10 0.3406(3) 0.5888(4) 0.59557(6) 0.0271(8) Uani d 1 . .
H H10 0.309538 0.655085 0.601869 0.032 Uiso calc 1 . .
C C11 0.4587(4) 0.5019(5) 0.54280(7) 0.0394(10) Uani d 1 . .
C C12A 0.3892(19) 0.4182(18) 0.5312(2) 0.074(7) Uani d 0.461(19) A 1
H H12A 0.421610 0.407950 0.517424 0.111 Uiso calc 0.461(19) A 1
H H12B 0.310697 0.446374 0.530004 0.111 Uiso calc 0.461(19) A 1
H H12C 0.389198 0.344980 0.538470 0.111 Uiso calc 0.461(19) A 1
C C13A 0.4460(16) 0.6250(14) 0.53373(19) 0.058(4) Uani d 0.461(19) A 1
H H13A 0.487709 0.629958 0.520695 0.087 Uiso calc 0.461(19) A 1
H H13B 0.477300 0.680560 0.543481 0.087 Uiso calc 0.461(19) A 1
H H13C 0.365115 0.641493 0.531339 0.087 Uiso calc 0.461(19) A 1
C C14A 0.5838(13) 0.4692(18) 0.54094(19) 0.068(6) Uani d 0.461(19) A 1
H H14A 0.593129 0.414042 0.529742 0.102 Uiso calc 0.461(19) A 1
H H14B 0.609666 0.435055 0.553881 0.102 Uiso calc 0.461(19) A 1
H H14C 0.629133 0.537554 0.537998 0.102 Uiso calc 0.461(19) A 1
C C12B 0.3464(13) 0.500(2) 0.5301(2) 0.086(6) Uani d 0.539(19) A 2
H H12D 0.311742 0.576312 0.530291 0.129 Uiso calc 0.539(19) A 2
H H12E 0.293295 0.444965 0.536151 0.129 Uiso calc 0.539(19) A 2
H H12F 0.363294 0.478302 0.515887 0.129 Uiso calc 0.539(19) A 2
C C13B 0.530(2) 0.6003(19) 0.5382(2) 0.106(10) Uani d 0.539(19) A 2
H H13D 0.492102 0.669788 0.543104 0.158 Uiso calc 0.539(19) A 2
H H13E 0.541539 0.605513 0.523298 0.158 Uiso calc 0.539(19) A 2
H H13F 0.603756 0.591920 0.545073 0.158 Uiso calc 0.539(19) A 2
C C14B 0.510(2) 0.3851(15) 0.5356(2) 0.097(8) Uani d 0.539(19) A 2
H H14D 0.536602 0.391757 0.521379 0.146 Uiso calc 0.539(19) A 2
H H14E 0.451461 0.325667 0.536495 0.146 Uiso calc 0.539(19) A 2
H H14F 0.574518 0.364714 0.544519 0.146 Uiso calc 0.539(19) A 2
C C15 0.4557(3) 0.3629(3) 0.64462(6) 0.0247(7) Uani d 1 . .
C C16 0.4669(3) 0.2503(3) 0.65136(6) 0.0257(7) Uani d 1 . .
H H16 0.400958 0.207967 0.655083 0.031 Uiso calc 1 . .
C C17 0.5738(3) 0.1998(3) 0.65265(6) 0.0267(7) Uani d 1 . .
H H17 0.579397 0.122266 0.656774 0.032 Uiso calc 1 . .
C C18 0.6728(3) 0.2598(3) 0.64807(6) 0.0254(7) Uani d 1 . .
C C19 0.6602(3) 0.3733(4) 0.64133(7) 0.0329(9) Uani d 1 . .
H H19 0.726089 0.416447 0.637899 0.039 Uiso calc 1 . .
C C20 0.5537(3) 0.4231(4) 0.63961(7) 0.0331(9) Uani d 1 . .
H H20 0.547600 0.499669 0.634928 0.040 Uiso calc 1 . .
C C21 0.7914(3) 0.2093(3) 0.65087(6) 0.0289(8) Uani d 1 . .
C C22 0.8510(4) 0.2736(4) 0.66836(8) 0.0411(10) Uani d 1 . .
H H22A 0.856736 0.354653 0.664813 0.062 Uiso calc 1 . .
H H22B 0.927732 0.242173 0.670390 0.062 Uiso calc 1 . .
H H22C 0.806794 0.265018 0.681056 0.062 Uiso calc 1 . .
C C23 0.7887(4) 0.0820(4) 0.65608(8) 0.0383(10) Uani d 1 . .
H H23A 0.753235 0.071129 0.669589 0.057 Uiso calc 1 . .
H H23B 0.866802 0.052053 0.656359 0.057 Uiso calc 1 . .
H H23C 0.744385 0.041142 0.645628 0.057 Uiso calc 1 . .
C C24 0.8616(4) 0.2242(5) 0.63087(9) 0.0492(13) Uani d 1 . .
H H24A 0.816219 0.198526 0.619089 0.074 Uiso calc 1 . .
H H24B 0.931582 0.178616 0.631763 0.074 Uiso calc 1 . .
H H24C 0.881503 0.304810 0.629110 0.074 Uiso calc 1 . .
C C25 -0.2282(3) 0.6431(3) 0.67841(6) 0.0267(8) Uani d 1 . .
C C26 -0.3229(4) 0.5781(4) 0.68385(9) 0.0425(11) Uani d 1 . .
H H26 -0.313031 0.501166 0.688097 0.051 Uiso calc 1 . .
C C27 -0.4317(4) 0.6248(4) 0.68311(9) 0.0453(12) Uani d 1 . .
H H27 -0.495056 0.578704 0.686895 0.054 Uiso calc 1 . .
C C28 -0.4510(3) 0.7372(4) 0.67700(6) 0.0291(8) Uani d 1 . .
C C29 -0.3557(4) 0.8014(4) 0.67168(7) 0.0319(8) Uani d 1 . .
H H29 -0.365326 0.878569 0.667577 0.038 Uiso calc 1 . .
C C30 -0.2463(4) 0.7548(4) 0.67226(7) 0.0319(9) Uani d 1 . .
H H30 -0.182968 0.800535 0.668360 0.038 Uiso calc 1 . .
C C31 -0.5721(4) 0.7830(4) 0.67471(7) 0.0347(9) Uani d 1 . .
C C32 -0.5777(5) 0.9115(5) 0.67685(13) 0.0668(19) Uani d 1 . .
H H32A -0.542830 0.934267 0.689922 0.100 Uiso calc 1 . .
H H32B -0.657541 0.936162 0.676570 0.100 Uiso calc 1 . .
H H32C -0.536216 0.947115 0.665444 0.100 Uiso calc 1 . .
C C33 -0.6538(5) 0.7297(6) 0.69042(11) 0.0655(18) Uani d 1 . .
H H33A -0.620952 0.736244 0.704226 0.098 Uiso calc 1 . .
H H33B -0.665624 0.649050 0.687078 0.098 Uiso calc 1 . .
H H33C -0.727136 0.769902 0.689986 0.098 Uiso calc 1 . .
C C34 -0.6154(5) 0.7513(6) 0.65312(9) 0.0584(15) Uani d 1 . .
H H34A -0.698181 0.762907 0.652457 0.088 Uiso calc 1 . .
H H34B -0.597801 0.671104 0.650284 0.088 Uiso calc 1 . .
H H34C -0.577955 0.799788 0.642861 0.088 Uiso calc 1 . .
C C35 -0.1179(4) 0.5215(4) 0.71562(6) 0.0331(8) Uani d 1 . .
C C36 -0.1179(5) 0.4183(4) 0.72576(7) 0.0448(11) Uani d 1 . .
H H36 -0.088892 0.352356 0.719052 0.054 Uiso calc 1 . .
C C37 -0.1602(5) 0.4093(5) 0.74586(7) 0.0480(12) Uani d 1 . .
H H37 -0.159235 0.337265 0.752549 0.058 Uiso calc 1 . .
C C38 -0.2035(5) 0.5031(5) 0.75617(7) 0.0464(12) Uani d 1 . .
C C39 -0.2077(6) 0.6049(5) 0.74547(8) 0.0572(15) Uani d 1 . .
H H39 -0.239496 0.669983 0.752028 0.069 Uiso calc 1 . .
C C40 -0.1672(5) 0.6156(4) 0.72546(8) 0.0494(13) Uani d 1 . .
H H40 -0.173016 0.686603 0.718481 0.059 Uiso calc 1 . .
C C41 -0.2483(5) 0.4953(5) 0.77823(7) 0.0585(16) Uani d 1 . .
C C42A -0.1891(16) 0.3937(11) 0.78986(19) 0.051(4) Uiso d 0.48(3) B 1
H H42A -0.218619 0.389213 0.803941 0.077 Uiso calc 0.48(3) B 1
H H42B -0.106439 0.406361 0.790249 0.077 Uiso calc 0.48(3) B 1
H H42C -0.205229 0.322032 0.782647 0.077 Uiso calc 0.48(3) B 1
C C43A -0.227(2) 0.6045(12) 0.7902(2) 0.059(4) Uiso d 0.48(3) B 1
H H43A -0.267924 0.667602 0.783673 0.089 Uiso calc 0.48(3) B 1
H H43B -0.144626 0.621226 0.790162 0.089 Uiso calc 0.48(3) B 1
H H43C -0.253082 0.595077 0.804358 0.089 Uiso calc 0.48(3) B 1
C C44A -0.3728(12) 0.465(3) 0.7777(3) 0.083(6) Uiso d 0.48(3) B 1
H H44A -0.402360 0.461900 0.791837 0.124 Uiso calc 0.48(3) B 1
H H44B -0.382656 0.390692 0.771135 0.124 Uiso calc 0.48(3) B 1
H H44C -0.414595 0.523307 0.769961 0.124 Uiso calc 0.48(3) B 1
C C42B -0.2387(19) 0.3819(9) 0.7882(2) 0.061(4) Uiso d 0.52(3) B 2
H H42D -0.284956 0.326412 0.780606 0.092 Uiso calc 0.52(3) B 2
H H42E -0.266099 0.386955 0.802407 0.092 Uiso calc 0.52(3) B 2
H H42F -0.158737 0.357487 0.788152 0.092 Uiso calc 0.52(3) B 2
C C43B -0.1921(14) 0.5929(10) 0.79087(17) 0.044(3) Uiso d 0.52(3) B 2
H H43D -0.210581 0.583221 0.805470 0.066 Uiso calc 0.52(3) B 2
H H43E -0.221200 0.666640 0.786075 0.066 Uiso calc 0.52(3) B 2
H H43F -0.109150 0.590326 0.789038 0.066 Uiso calc 0.52(3) B 2
C C44B -0.3796(9) 0.5117(18) 0.7777(2) 0.064(4) Uiso d 0.52(3) B 2
H H44D -0.414406 0.449483 0.769802 0.096 Uiso calc 0.52(3) B 2
H H44E -0.397658 0.584817 0.771121 0.096 Uiso calc 0.52(3) B 2
H H44F -0.409572 0.511207 0.791743 0.096 Uiso calc 0.52(3) B 2
C C45 -0.6695(19) 0.6695(19) 0.750000 0.104(9) Uiso d 0.5 . .
H H45A -0.625613 0.640961 0.738040 0.125 Uiso calc 0.25 . .
H H45B -0.640954 0.625607 0.761958 0.125 Uiso calc 0.25 . .
C C46 -0.621(2) 0.796(2) 0.7537(4) 0.126(8) Uiso d 0.5 . .
H H46A -0.665818 0.849448 0.745177 0.152 Uiso calc 0.5 . .
H H46B -0.633358 0.816350 0.768245 0.152 Uiso calc 0.5 . .
C C47 -0.497(2) 0.814(2) 0.7489(4) 0.138(9) Uiso d 0.5 . .
H H47A -0.476819 0.893635 0.751644 0.208 Uiso calc 0.5 . .
H H47B -0.450667 0.763562 0.757474 0.208 Uiso calc 0.5 . .
H H47C -0.483233 0.796770 0.734331 0.208 Uiso calc 0.5 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
S1 Ni1 S4 . . 178.67(5) ?
S1 Ni1 S2 . . 91.05(4) ?
S4 Ni1 S2 . . 88.02(4) ?
S1 Ni1 S3 . . 89.49(4) ?
S4 Ni1 S3 . . 91.45(4) ?
S2 Ni1 S3 . . 179.10(6) ?
C1 S1 Ni1 . . 106.01(14) ?
C2 S2 Ni1 . . 105.95(14) ?
C3 S3 Ni1 . . 105.44(14) ?
C4 S4 Ni1 . . 105.80(14) ?
C2 C1 C5 . . 125.8(3) ?
C2 C1 S1 . . 118.2(3) ?
C5 C1 S1 . . 115.9(3) ?
C1 C2 C15 . . 125.2(3) ?
C1 C2 S2 . . 118.8(3) ?
C15 C2 S2 . . 115.9(3) ?
C4 C3 C25 . . 124.3(4) ?
C4 C3 S3 . . 119.0(3) ?
C25 C3 S3 . . 116.6(3) ?
C3 C4 C35 . . 125.2(4) ?
C3 C4 S4 . . 118.3(3) ?
C35 C4 S4 . . 116.4(3) ?
C6 C5 C10 . . 118.3(4) ?
C6 C5 C1 . . 121.1(4) ?
C10 C5 C1 . . 120.4(4) ?
C7 C6 C5 . . 120.2(4) ?
C7 C6 H6 . . 119.9 ?
C5 C6 H6 . . 119.9 ?
C6 C7 C8 . . 122.2(4) ?
C6 C7 H7 . . 118.9 ?
C8 C7 H7 . . 118.9 ?
C9 C8 C7 . . 117.1(4) ?
C9 C8 C11 . . 121.5(4) ?
C7 C8 C11 . . 121.3(4) ?
C10 C9 C8 . . 121.6(4) ?
C10 C9 H9 . . 119.2 ?
C8 C9 H9 . . 119.2 ?
C9 C10 C5 . . 120.6(4) ?
C9 C10 H10 . . 119.7 ?
C5 C10 H10 . . 119.7 ?
C12A C11 C14A . . 108.9(12) ?
C13B C11 C8 . . 111.6(7) ?
C12A C11 C8 . . 109.3(6) ?
C14A C11 C8 . . 108.9(6) ?
C13B C11 C12B . . 112.7(13) ?
C8 C11 C12B . . 106.9(6) ?
C12A C11 C13A . . 111.5(11) ?
C14A C11 C13A . . 107.1(10) ?
C8 C11 C13A . . 111.2(6) ?
C13B C11 C14B . . 114.3(12) ?
C8 C11 C14B . . 111.5(6) ?
C12B C11 C14B . . 99.0(12) ?
C11 C12A H12A . . 109.5 ?
C11 C12A H12B . . 109.5 ?
H12A C12A H12B . . 109.5 ?
C11 C12A H12C . . 109.5 ?
H12A C12A H12C . . 109.5 ?
H12B C12A H12C . . 109.5 ?
C11 C13A H13A . . 109.5 ?
C11 C13A H13B . . 109.5 ?
H13A C13A H13B . . 109.5 ?
C11 C13A H13C . . 109.5 ?
H13A C13A H13C . . 109.5 ?
H13B C13A H13C . . 109.5 ?
C11 C14A H14A . . 109.5 ?
C11 C14A H14B . . 109.5 ?
H14A C14A H14B . . 109.5 ?
C11 C14A H14C . . 109.5 ?
H14A C14A H14C . . 109.5 ?
H14B C14A H14C . . 109.5 ?
C11 C12B H12D . . 109.5 ?
C11 C12B H12E . . 109.5 ?
H12D C12B H12E . . 109.5 ?
C11 C12B H12F . . 109.5 ?
H12D C12B H12F . . 109.5 ?
H12E C12B H12F . . 109.5 ?
C11 C13B H13D . . 109.5 ?
C11 C13B H13E . . 109.5 ?
H13D C13B H13E . . 109.5 ?
C11 C13B H13F . . 109.5 ?
H13D C13B H13F . . 109.5 ?
H13E C13B H13F . . 109.5 ?
C11 C14B H14D . . 109.5 ?
C11 C14B H14E . . 109.5 ?
H14D C14B H14E . . 109.5 ?
C11 C14B H14F . . 109.5 ?
H14D C14B H14F . . 109.5 ?
H14E C14B H14F . . 109.5 ?
C20 C15 C16 . . 118.5(4) ?
C20 C15 C2 . . 121.5(3) ?
C16 C15 C2 . . 119.9(4) ?
C17 C16 C15 . . 120.4(4) ?
C17 C16 H16 . . 119.8 ?
C15 C16 H16 . . 119.8 ?
C16 C17 C18 . . 121.7(4) ?
C16 C17 H17 . . 119.1 ?
C18 C17 H17 . . 119.1 ?
C17 C18 C19 . . 117.1(4) ?
C17 C18 C21 . . 122.7(4) ?
C19 C18 C21 . . 120.1(4) ?
C20 C19 C18 . . 121.3(4) ?
C20 C19 H19 . . 119.3 ?
C18 C19 H19 . . 119.3 ?
C19 C20 C15 . . 120.9(4) ?
C19 C20 H20 . . 119.6 ?
C15 C20 H20 . . 119.6 ?
C18 C21 C23 . . 112.8(3) ?
C18 C21 C22 . . 108.3(3) ?
C23 C21 C22 . . 109.0(4) ?
C18 C21 C24 . . 109.9(3) ?
C23 C21 C24 . . 107.9(4) ?
C22 C21 C24 . . 109.0(4) ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C21 C24 H24A . . 109.5 ?
C21 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C21 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C30 C25 C26 . . 117.9(4) ?
C30 C25 C3 . . 121.7(4) ?
C26 C25 C3 . . 120.3(4) ?
C27 C26 C25 . . 120.6(4) ?
C27 C26 H26 . . 119.7 ?
C25 C26 H26 . . 119.7 ?
C26 C27 C28 . . 122.1(4) ?
C26 C27 H27 . . 119.0 ?
C28 C27 H27 . . 119.0 ?
C29 C28 C27 . . 116.9(4) ?
C29 C28 C31 . . 122.2(4) ?
C27 C28 C31 . . 120.7(4) ?
C28 C29 C30 . . 121.4(4) ?
C28 C29 H29 . . 119.3 ?
C30 C29 H29 . . 119.3 ?
C25 C30 C29 . . 121.3(4) ?
C25 C30 H30 . . 119.4 ?
C29 C30 H30 . . 119.4 ?
C32 C31 C28 . . 112.4(4) ?
C32 C31 C33 . . 108.5(5) ?
C28 C31 C33 . . 111.9(4) ?
C32 C31 C34 . . 108.0(5) ?
C28 C31 C34 . . 108.2(4) ?
C33 C31 C34 . . 107.7(5) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 H33A . . 109.5 ?
C31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C31 C34 H34A . . 109.5 ?
C31 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C31 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C36 C35 C40 . . 118.2(4) ?
C36 C35 C4 . . 120.3(4) ?
C40 C35 C4 . . 121.4(4) ?
C35 C36 C37 . . 120.8(5) ?
C35 C36 H36 . . 119.6 ?
C37 C36 H36 . . 119.6 ?
C38 C37 C36 . . 121.5(5) ?
C38 C37 H37 . . 119.3 ?
C36 C37 H37 . . 119.3 ?
C39 C38 C37 . . 117.0(4) ?
C39 C38 C41 . . 120.8(5) ?
C37 C38 C41 . . 122.2(5) ?
C38 C39 C40 . . 122.5(5) ?
C38 C39 H39 . . 118.8 ?
C40 C39 H39 . . 118.8 ?
C39 C40 C35 . . 119.8(5) ?
C39 C40 H40 . . 120.1 ?
C35 C40 H40 . . 120.1 ?
C44A C41 C43A . . 111.8(12) ?
C42B C41 C38 . . 115.9(7) ?
C44A C41 C38 . . 109.1(9) ?
C43A C41 C38 . . 111.8(8) ?
C42B C41 C44B . . 101.3(9) ?
C38 C41 C44B . . 108.1(7) ?
C42B C41 C43B . . 113.4(8) ?
C38 C41 C43B . . 107.8(6) ?
C44B C41 C43B . . 110.0(9) ?
C44A C41 C42A . . 105.1(11) ?
C43A C41 C42A . . 108.6(9) ?
C38 C41 C42A . . 110.2(7) ?
C41 C42A H42A . . 109.5 ?
C41 C42A H42B . . 109.5 ?
H42A C42A H42B . . 109.5 ?
C41 C42A H42C . . 109.5 ?
H42A C42A H42C . . 109.5 ?
H42B C42A H42C . . 109.5 ?
C41 C43A H43A . . 109.5 ?
C41 C43A H43B . . 109.5 ?
H43A C43A H43B . . 109.5 ?
C41 C43A H43C . . 109.5 ?
H43A C43A H43C . . 109.5 ?
H43B C43A H43C . . 109.5 ?
C41 C44A H44A . . 109.5 ?
C41 C44A H44B . . 109.5 ?
H44A C44A H44B . . 109.5 ?
C41 C44A H44C . . 109.5 ?
H44A C44A H44C . . 109.5 ?
H44B C44A H44C . . 109.5 ?
C41 C42B H42D . . 109.5 ?
C41 C42B H42E . . 109.5 ?
H42D C42B H42E . . 109.5 ?
C41 C42B H42F . . 109.5 ?
H42D C42B H42F . . 109.5 ?
H42E C42B H42F . . 109.5 ?
C41 C43B H43D . . 109.5 ?
C41 C43B H43E . . 109.5 ?
H43D C43B H43E . . 109.5 ?
C41 C43B H43F . . 109.5 ?
H43D C43B H43F . . 109.5 ?
H43E C43B H43F . . 109.5 ?
C41 C44B H44D . . 109.5 ?
C41 C44B H44E . . 109.5 ?
H44D C44B H44E . . 109.5 ?
C41 C44B H44F . . 109.5 ?
H44D C44B H44F . . 109.5 ?
H44E C44B H44F . . 109.5 ?
C46 C45 C46 8_556 . 133(3) ?
C46 C45 H45A 8_556 . 104.0 ?
C46 C45 H45A . . 104.0 ?
C46 C45 H45B 8_556 . 104.0 ?
C46 C45 H45B . . 104.0 ?
H45A C45 H45B . . 105.5 ?
C47 C46 C45 . . 116(2) ?
C47 C46 H46A . . 108.2 ?
C45 C46 H46A . . 108.2 ?
C47 C46 H46B . . 108.2 ?
C45 C46 H46B . . 108.2 ?
H46A C46 H46B . . 107.3 ?
C46 C47 H47A . . 109.5 ?
C46 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C46 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 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 S1 . 2.1174(11) ?
Ni1 S4 . 2.1185(11) ?
Ni1 S2 . 2.1207(11) ?
Ni1 S3 . 2.1281(11) ?
S1 C1 . 1.716(4) ?
S2 C2 . 1.707(4) ?
S3 C3 . 1.704(4) ?
S4 C4 . 1.710(4) ?
C1 C2 . 1.392(5) ?
C1 C5 . 1.484(5) ?
C2 C15 . 1.483(5) ?
C3 C4 . 1.404(6) ?
C3 C25 . 1.473(5) ?
C4 C35 . 1.482(5) ?
C5 C6 . 1.392(6) ?
C5 C10 . 1.402(5) ?
C6 C7 . 1.386(6) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.396(6) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.393(6) ?
C8 C11 . 1.532(5) ?
C9 C10 . 1.389(6) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
C11 C13B . 1.455(16) ?
C11 C12A . 1.481(15) ?
C11 C14A . 1.520(14) ?
C11 C12B . 1.553(14) ?
C11 C13A . 1.566(15) ?
C11 C14B . 1.567(14) ?
C12A H12A . 0.9800 ?
C12A H12B . 0.9800 ?
C12A H12C . 0.9800 ?
C13A H13A . 0.9800 ?
C13A H13B . 0.9800 ?
C13A H13C . 0.9800 ?
C14A H14A . 0.9800 ?
C14A H14B . 0.9800 ?
C14A H14C . 0.9800 ?
C12B H12D . 0.9800 ?
C12B H12E . 0.9800 ?
C12B H12F . 0.9800 ?
C13B H13D . 0.9800 ?
C13B H13E . 0.9800 ?
C13B H13F . 0.9800 ?
C14B H14D . 0.9800 ?
C14B H14E . 0.9800 ?
C14B H14F . 0.9800 ?
C15 C20 . 1.387(6) ?
C15 C16 . 1.397(5) ?
C16 C17 . 1.388(6) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.389(6) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.409(6) ?
C18 C21 . 1.521(5) ?
C19 C20 . 1.382(6) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
C21 C23 . 1.530(6) ?
C21 C22 . 1.533(6) ?
C21 C24 . 1.548(6) ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C25 C30 . 1.386(6) ?
C25 C26 . 1.392(6) ?
C26 C27 . 1.389(6) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.394(6) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.390(6) ?
C28 C31 . 1.525(6) ?
C29 C30 . 1.394(6) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
C31 C32 . 1.513(7) ?
C31 C33 . 1.533(7) ?
C31 C34 . 1.538(7) ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
C35 C36 . 1.378(7) ?
C35 C40 . 1.400(7) ?
C36 C37 . 1.402(6) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.384(8) ?
C37 H37 . 0.9500 ?
C38 C39 . 1.382(8) ?
C38 C41 . 1.530(6) ?
C39 C40 . 1.391(7) ?
C39 H39 . 0.9500 ?
C40 H40 . 0.9500 ?
C41 C42B . 1.482(10) ?
C41 C44A . 1.501(12) ?
C41 C43A . 1.518(11) ?
C41 C44B . 1.551(11) ?
C41 C43B . 1.554(10) ?
C41 C42A . 1.572(10) ?
C42A H42A . 0.9800 ?
C42A H42B . 0.9800 ?
C42A H42C . 0.9800 ?
C43A H43A . 0.9800 ?
C43A H43B . 0.9800 ?
C43A H43C . 0.9800 ?
C44A H44A . 0.9800 ?
C44A H44B . 0.9800 ?
C44A H44C . 0.9800 ?
C42B H42D . 0.9800 ?
C42B H42E . 0.9800 ?
C42B H42F . 0.9800 ?
C43B H43D . 0.9800 ?
C43B H43E . 0.9800 ?
C43B H43F . 0.9800 ?
C44B H44D . 0.9800 ?
C44B H44E . 0.9800 ?
C44B H44F . 0.9800 ?
C45 C46 8_556 1.61(3) ?
C45 C46 . 1.61(3) ?
C45 H45A . 0.9900 ?
C45 H45B . 0.9900 ?
C46 C47 . 1.49(3) ?
C46 H46A . 0.9900 ?
C46 H46B . 0.9900 ?
C47 H47A . 0.9800 ?
C47 H47B . 0.9800 ?
C47 H47C . 0.9800 ?

_cod_database_fobs_code 2312063
