#------------------------------------------------------------------------------
#$Date: 2022-04-28 01:44:10 +0300 (Thu, 28 Apr 2022) $
#$Revision: 274725 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/48/7244864.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_7244864
loop_
_publ_author_name
'Qian, yin'
'Wang, Yi-Ming'
'Xu, Lei'
'Yao, Wanwan'
'Shao, Dong-Sheng'
'Ren, XiaoMing'
_publ_section_title
;
 Formation of Organic Ion Cocrystals, Phase Transition and Ion Conduction
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00156J
_journal_year                    2022
_chemical_formula_sum            'C28 H48 N6 Ni S4'
_chemical_formula_weight         655.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-01-27 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                103.9340(10)
_cell_angle_beta                 94.1090(10)
_cell_angle_gamma                90.7530(10)
_cell_formula_units_Z            4
_cell_length_a                   9.9396(4)
_cell_length_b                   19.2932(8)
_cell_length_c                   19.4036(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3600.4(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57228
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         1.084
_exptl_absorpt_coefficient_mu    0.796
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             1400
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         16496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0520
_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)+(0.0539P)²+0.5254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9409
_reflns_number_total             16496
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00156j2.cif
_cod_data_source_block           1_CCDC4
_cod_database_code               7244864
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.49830(3) 0.00124(2) 0.75242(2) 0.05109(11) Uani 1 1 d . . . . .
Ni2 Ni 0.500000 0.500000 0.500000 0.04598(13) Uani 1 2 d S . P . .
Ni3 Ni 1.000000 0.500000 0.000000 0.05177(14) Uani 1 2 d S . P . .
S1 S 0.40326(8) 0.04774(4) 0.84941(4) 0.0652(2) Uani 1 1 d . . . . .
S2 S 0.33508(8) -0.07790(4) 0.71451(4) 0.0685(2) Uani 1 1 d . . . . .
S3 S 0.66039(8) 0.08121(4) 0.78812(4) 0.0659(2) Uani 1 1 d . . . . .
S4 S 0.59313(8) -0.04661(4) 0.65632(4) 0.0670(2) Uani 1 1 d . . . . .
S5 S 0.30259(7) 0.46877(3) 0.52581(4) 0.05650(19) Uani 1 1 d . . . . .
S6 S 0.60017(7) 0.42750(4) 0.55549(4) 0.0608(2) Uani 1 1 d . . . . .
S7 S 0.90879(8) 0.43582(4) 0.06306(4) 0.0678(2) Uani 1 1 d . . . . .
S8 S 0.80087(7) 0.53996(4) -0.01975(4) 0.0623(2) Uani 1 1 d . . . . .
N1 N 0.0745(3) 0.04338(17) 0.92737(16) 0.1012(10) Uani 1 1 d . . . . .
N2 N -0.0158(3) -0.11339(17) 0.75315(16) 0.1052(11) Uani 1 1 d . . . . .
N3 N 1.0031(4) 0.12308(19) 0.74050(18) 0.1204(13) Uani 1 1 d . . . . .
N4 N 0.9176(3) -0.04900(17) 0.57592(16) 0.1016(10) Uani 1 1 d . . . . .
N5 N 0.1421(3) 0.34505(15) 0.61731(15) 0.0854(8) Uani 1 1 d . . . . .
N6 N 0.5187(3) 0.29332(15) 0.65788(14) 0.0870(8) Uani 1 1 d . . . . .
N7 N 0.9954(3) 0.30628(16) 0.17147(15) 0.0945(9) Uani 1 1 d . . . . .
N8 N 0.6321(3) 0.66977(15) -0.10828(15) 0.0877(8) Uani 1 1 d . . . . .
N9 N 0.2806(2) 0.11560(12) 0.61109(12) 0.0626(6) Uani 1 1 d . . . . .
N10 N 0.7201(2) 0.88024(12) 0.88877(12) 0.0632(6) Uani 1 1 d . . . . .
N11 N 0.5510(2) 0.31635(10) 0.89027(10) 0.0521(5) Uani 1 1 d . . . . .
N12 N 0.0757(2) 0.68490(10) 0.60690(10) 0.0524(5) Uani 1 1 d . . . . .
C1 C 0.1497(4) 0.02552(16) 0.88586(17) 0.0720(9) Uani 1 1 d . . . . .
C2 C 0.2468(3) 0.00357(14) 0.83446(14) 0.0580(7) Uani 1 1 d . . . . .
C3 C 0.2172(3) -0.05034(14) 0.77604(14) 0.0582(7) Uani 1 1 d . . . . .
C4 C 0.0884(4) -0.08581(17) 0.76395(16) 0.0747(9) Uani 1 1 d . . . . .
C5 C 0.9029(4) 0.09245(18) 0.73422(17) 0.0793(9) Uani 1 1 d . . . . .
C6 C 0.7765(3) 0.05402(14) 0.72538(14) 0.0581(7) Uani 1 1 d . . . . .
C7 C 0.7476(3) -0.00150(14) 0.66871(14) 0.0566(7) Uani 1 1 d . . . . .
C8 C 0.8429(4) -0.02652(16) 0.61746(17) 0.0713(9) Uani 1 1 d . . . . .
C9 C 0.2292(3) 0.37372(15) 0.60035(15) 0.0609(7) Uani 1 1 d . . . . .
C10 C 0.3392(3) 0.40759(12) 0.57627(13) 0.0506(6) Uani 1 1 d . . . . .
C11 C 0.4677(3) 0.38987(13) 0.58880(13) 0.0513(7) Uani 1 1 d . . . . .
C12 C 0.4974(3) 0.33672(16) 0.62790(15) 0.0619(7) Uani 1 1 d . . . . .
C13 C 1.0178(3) 0.34428(17) 0.13675(17) 0.0696(8) Uani 1 1 d . . . . .
C14 C 1.0449(3) 0.39224(14) 0.09226(14) 0.0574(7) Uani 1 1 d . . . . .
C15 C 0.7188(3) 0.63683(15) -0.09436(15) 0.0633(8) Uani 1 1 d . . . . .
C16 C 0.8305(3) 0.59758(13) -0.07381(14) 0.0559(7) Uani 1 1 d . . . . .
C17 C 0.1887(4) 0.16650(19) 0.5888(2) 0.1107(14) Uani 1 1 d . . . . .
H17A H 0.233677 0.212472 0.597606 0.166 Uiso 1 1 calc R U . . .
H17B H 0.110074 0.170330 0.615327 0.166 Uiso 1 1 calc R U . . .
H17C H 0.162175 0.149961 0.538880 0.166 Uiso 1 1 calc R U . . .
C18 C 0.3281(4) 0.14387(19) 0.68721(16) 0.0933(11) Uani 1 1 d . . . . .
H18A H 0.372392 0.189689 0.693301 0.140 Uiso 1 1 calc R U . . .
H18B H 0.390220 0.111448 0.701682 0.140 Uiso 1 1 calc R U . . .
H18C H 0.252266 0.148726 0.715827 0.140 Uiso 1 1 calc R U . . .
C19 C 0.2104(4) 0.04564(17) 0.6014(2) 0.1030(12) Uani 1 1 d . . . . .
H19A H 0.133870 0.051119 0.629516 0.155 Uiso 1 1 calc R U . . .
H19B H 0.271135 0.012842 0.616358 0.155 Uiso 1 1 calc R U . . .
H19C H 0.180708 0.027452 0.552092 0.155 Uiso 1 1 calc R U . . .
C20 C 0.3965(4) 0.1070(2) 0.5671(2) 0.1148(14) Uani 1 1 d . . . . .
H20A H 0.365346 0.088613 0.517940 0.172 Uiso 1 1 calc R U . . .
H20B H 0.457682 0.074186 0.581644 0.172 Uiso 1 1 calc R U . . .
H20C H 0.442018 0.152406 0.572829 0.172 Uiso 1 1 calc R U . . .
C21 C 0.7628(4) 0.95488(17) 0.8951(2) 0.1067(13) Uani 1 1 d . . . . .
H21A H 0.824735 0.956803 0.859831 0.160 Uiso 1 1 calc R U . . .
H21B H 0.806254 0.974375 0.941723 0.160 Uiso 1 1 calc R U . . .
H21C H 0.685265 0.982204 0.887974 0.160 Uiso 1 1 calc R U . . .
C22 C 0.6263(5) 0.8759(3) 0.9413(2) 0.153(2) Uani 1 1 d . . . . .
H22A H 0.551233 0.905558 0.936476 0.229 Uiso 1 1 calc R U . . .
H22B H 0.670960 0.891846 0.988177 0.229 Uiso 1 1 calc R U . . .
H22C H 0.594558 0.827261 0.934249 0.229 Uiso 1 1 calc R U . . .
C23 C 0.8414(4) 0.8409(2) 0.9032(2) 0.1196(15) Uani 1 1 d . . . . .
H23A H 0.815525 0.792684 0.902780 0.179 Uiso 1 1 calc R U . . .
H23B H 0.884400 0.863924 0.949094 0.179 Uiso 1 1 calc R U . . .
H23C H 0.902955 0.840631 0.867263 0.179 Uiso 1 1 calc R U . . .
C24 C 0.6622(5) 0.8480(2) 0.81639(19) 0.1267(16) Uani 1 1 d . . . . .
H24A H 0.572710 0.864869 0.810308 0.190 Uiso 1 1 calc R U . . .
H24B H 0.658412 0.796955 0.808778 0.190 Uiso 1 1 calc R U . . .
H24C H 0.717442 0.861076 0.782641 0.190 Uiso 1 1 calc R U . . .
C25 C 0.3391(5) 0.5136(2) 0.7903(2) 0.1221(15) Uani 1 1 d . . . . .
H25A H 0.392435 0.504249 0.749956 0.183 Uiso 1 1 calc R U . . .
H25B H 0.320958 0.563628 0.803723 0.183 Uiso 1 1 calc R U . . .
H25C H 0.255474 0.486479 0.778248 0.183 Uiso 1 1 calc R U . . .
C26 C 0.4153(4) 0.49238(16) 0.8518(2) 0.0918(11) Uani 1 1 d . . . . .
H26A H 0.500514 0.519209 0.863006 0.110 Uiso 1 1 calc R U . . .
H26B H 0.363578 0.505068 0.893352 0.110 Uiso 1 1 calc R U . . .
C27 C 0.4424(3) 0.41410(15) 0.83664(17) 0.0765(9) Uani 1 1 d . . . . .
H27A H 0.499693 0.401763 0.797332 0.092 Uiso 1 1 calc R U . . .
H27B H 0.357958 0.386913 0.822601 0.092 Uiso 1 1 calc R U . . .
C28 C 0.5104(3) 0.39431(13) 0.90115(14) 0.0606(7) Uani 1 1 d . . . . .
H28A H 0.450078 0.404786 0.939204 0.073 Uiso 1 1 calc R U . . .
H28B H 0.590818 0.424668 0.916842 0.073 Uiso 1 1 calc R U . . .
C29 C 1.0070(4) 0.3606(2) 0.8017(2) 0.1054(13) Uani 1 1 d . . . . .
H29A H 0.988705 0.410167 0.806018 0.158 Uiso 1 1 calc R U . . .
H29B H 1.061449 0.344042 0.762443 0.158 Uiso 1 1 calc R U . . .
H29C H 1.054266 0.354998 0.844802 0.158 Uiso 1 1 calc R U . . .
C30 C 0.8759(3) 0.31775(18) 0.78878(17) 0.0834(10) Uani 1 1 d . . . . .
H30A H 0.894817 0.267861 0.785210 0.100 Uiso 1 1 calc R U . . .
H30B H 0.830936 0.321413 0.743817 0.100 Uiso 1 1 calc R U . . .
C31 C 0.7824(3) 0.34312(16) 0.84787(16) 0.0692(8) Uani 1 1 d . . . . .
H31A H 0.827390 0.340154 0.893066 0.083 Uiso 1 1 calc R U . . .
H31B H 0.761464 0.392682 0.850910 0.083 Uiso 1 1 calc R U . . .
C32 C 0.6525(3) 0.29786(14) 0.83382(14) 0.0584(7) Uani 1 1 d . . . . .
H32A H 0.675751 0.248296 0.828643 0.070 Uiso 1 1 calc R U . . .
H32B H 0.608650 0.301874 0.788707 0.070 Uiso 1 1 calc R U . . .
C33 C 0.0783(3) 0.23383(18) 0.92541(17) 0.0832(10) Uani 1 1 d . . . . .
H33A H 0.106303 0.222580 0.969743 0.125 Uiso 1 1 calc R U . . .
H33B H 0.005571 0.201799 0.901562 0.125 Uiso 1 1 calc R U . . .
H33C H 0.048598 0.282104 0.934421 0.125 Uiso 1 1 calc R U . . .
C34 C 0.1959(3) 0.22594(15) 0.87887(16) 0.0683(8) Uani 1 1 d . . . . .
H34A H 0.223319 0.176669 0.868541 0.082 Uiso 1 1 calc R U . . .
H34B H 0.166776 0.236993 0.834035 0.082 Uiso 1 1 calc R U . . .
C35 C 0.3157(3) 0.27400(15) 0.91315(15) 0.0625(7) Uani 1 1 d . . . . .
H35A H 0.288280 0.323254 0.924848 0.075 Uiso 1 1 calc R U . . .
H35B H 0.347600 0.261867 0.957072 0.075 Uiso 1 1 calc R U . . .
C36 C 0.4289(3) 0.26653(13) 0.86425(14) 0.0564(7) Uani 1 1 d . . . . .
H36A H 0.392900 0.274134 0.818938 0.068 Uiso 1 1 calc R U . . .
H36B H 0.458846 0.217751 0.855586 0.068 Uiso 1 1 calc R U . . .
C37 C 0.7623(4) 0.1592(2) 1.0421(2) 0.1259(16) Uani 1 1 d . . . . .
H37A H 0.689616 0.124299 1.027058 0.189 Uiso 1 1 calc R U . . .
H37B H 0.793807 0.160624 1.090391 0.189 Uiso 1 1 calc R U . . .
H37C H 0.834792 0.146394 1.011792 0.189 Uiso 1 1 calc R U . . .
C38 C 0.7127(4) 0.2321(2) 1.03749(19) 0.0967(11) Uani 1 1 d . . . . .
H38A H 0.643514 0.245939 1.070512 0.116 Uiso 1 1 calc R U . . .
H38B H 0.787066 0.266834 1.051958 0.116 Uiso 1 1 calc R U . . .
C39 C 0.6563(3) 0.23374(16) 0.96404(15) 0.0718(8) Uani 1 1 d . . . . .
H39A H 0.580210 0.200064 0.949746 0.086 Uiso 1 1 calc R U . . .
H39B H 0.724602 0.219317 0.930601 0.086 Uiso 1 1 calc R U . . .
C40 C 0.6108(3) 0.30811(14) 0.96185(13) 0.0595(7) Uani 1 1 d . . . . .
H40A H 0.544208 0.322116 0.996363 0.071 Uiso 1 1 calc R U . . .
H40B H 0.687750 0.341123 0.976796 0.071 Uiso 1 1 calc R U . . .
C41 C 0.5486(3) 0.63857(19) 0.70061(19) 0.0941(11) Uani 1 1 d . . . . .
H41A H 0.525232 0.591505 0.705131 0.141 Uiso 1 1 calc R U . . .
H41B H 0.619922 0.659156 0.735888 0.141 Uiso 1 1 calc R U . . .
H41C H 0.578014 0.635703 0.653987 0.141 Uiso 1 1 calc R U . . .
C42 C 0.4257(3) 0.68507(18) 0.71144(16) 0.0810(9) Uani 1 1 d . . . . .
H42A H 0.393367 0.685759 0.757585 0.097 Uiso 1 1 calc R U . . .
H42B H 0.451705 0.733645 0.711216 0.097 Uiso 1 1 calc R U . . .
C43 C 0.3127(3) 0.65826(15) 0.65405(15) 0.0669(8) Uani 1 1 d . . . . .
H43A H 0.344761 0.657998 0.607931 0.080 Uiso 1 1 calc R U . . .
H43B H 0.287232 0.609537 0.653974 0.080 Uiso 1 1 calc R U . . .
C44 C 0.1910(3) 0.70391(14) 0.66525(14) 0.0611(7) Uani 1 1 d . . . . .
H44A H 0.219770 0.753177 0.669940 0.073 Uiso 1 1 calc R U . . .
H44B H 0.156420 0.700981 0.709986 0.073 Uiso 1 1 calc R U . . .
C45 C -0.1237(5) 0.4874(2) 0.7020(2) 0.151(2) Uani 1 1 d . . . . .
H45A H -0.061402 0.498205 0.743597 0.227 Uiso 1 1 calc R U . . .
H45B H -0.145480 0.437077 0.688981 0.227 Uiso 1 1 calc R U . . .
H45C H -0.204524 0.513431 0.712046 0.227 Uiso 1 1 calc R U . . .
C46 C -0.0597(4) 0.50875(18) 0.6409(2) 0.1081(14) Uani 1 1 d . . . . .
H46A H 0.019682 0.480766 0.629739 0.130 Uiso 1 1 calc R U . . .
H46B H -0.123101 0.497470 0.599043 0.130 Uiso 1 1 calc R U . . .
C47 C -0.0206(4) 0.58547(16) 0.65705(17) 0.0821(10) Uani 1 1 d . . . . .
H47A H 0.048206 0.596088 0.696493 0.098 Uiso 1 1 calc R U . . .
H47B H -0.098376 0.613575 0.671673 0.098 Uiso 1 1 calc R U . . .
C48 C 0.0325(3) 0.60676(13) 0.59418(15) 0.0610(8) Uani 1 1 d . . . . .
H48A H -0.036811 0.595707 0.555023 0.073 Uiso 1 1 calc R U . . .
H48B H 0.109269 0.577780 0.579502 0.073 Uiso 1 1 calc R U . . .
C49 C -0.4060(3) 0.75966(16) 0.56795(17) 0.0771(9) Uani 1 1 d . . . . .
H49A H -0.390312 0.769410 0.522900 0.116 Uiso 1 1 calc R U . . .
H49B H -0.471388 0.791719 0.590779 0.116 Uiso 1 1 calc R U . . .
H49C H -0.439192 0.711267 0.560507 0.116 Uiso 1 1 calc R U . . .
C50 C -0.2754(3) 0.77000(15) 0.61462(17) 0.0720(9) Uani 1 1 d . . . . .
H50A H -0.292327 0.760863 0.660298 0.086 Uiso 1 1 calc R U . . .
H50B H -0.243835 0.819330 0.623027 0.086 Uiso 1 1 calc R U . . .
C51 C -0.1664(3) 0.72183(14) 0.58248(14) 0.0599(7) Uani 1 1 d . . . . .
H51A H -0.146577 0.731881 0.537564 0.072 Uiso 1 1 calc R U . . .
H51B H -0.197942 0.672406 0.572985 0.072 Uiso 1 1 calc R U . . .
C52 C -0.0392(3) 0.73267(13) 0.63204(14) 0.0575(7) Uani 1 1 d . . . . .
H52A H -0.007723 0.781962 0.639915 0.069 Uiso 1 1 calc R U . . .
H52B H -0.061951 0.725329 0.677601 0.069 Uiso 1 1 calc R U . . .
C53 C 0.2361(5) 0.8485(2) 0.4567(3) 0.1388(18) Uani 1 1 d . . . . .
H53A H 0.159897 0.878554 0.465875 0.208 Uiso 1 1 calc R U . . .
H53B H 0.262219 0.846623 0.409606 0.208 Uiso 1 1 calc R U . . .
H53C H 0.309937 0.867674 0.490906 0.208 Uiso 1 1 calc R U . . .
C54 C 0.1986(4) 0.7744(2) 0.4624(2) 0.1000(12) Uani 1 1 d . . . . .
H54A H 0.274243 0.743760 0.450141 0.120 Uiso 1 1 calc R U . . .
H54B H 0.123290 0.755730 0.428021 0.120 Uiso 1 1 calc R U . . .
C55 C 0.1605(3) 0.77105(16) 0.53540(17) 0.0785(9) Uani 1 1 d . . . . .
H55A H 0.086283 0.802410 0.548651 0.094 Uiso 1 1 calc R U . . .
H55B H 0.236637 0.787651 0.569909 0.094 Uiso 1 1 calc R U . . .
C56 C 0.1195(3) 0.69558(14) 0.53694(14) 0.0602(7) Uani 1 1 d . . . . .
H56A H 0.045976 0.679241 0.500726 0.072 Uiso 1 1 calc R U . . .
H56B H 0.195029 0.665148 0.523710 0.072 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'
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
S4 Ni1 S1 179.12(3) . . ?
S4 Ni1 S3 92.22(3) . . ?
S1 Ni1 S3 88.21(3) . . ?
S4 Ni1 S2 87.13(3) . . ?
S1 Ni1 S2 92.45(3) . . ?
S3 Ni1 S2 178.69(3) . . ?
S6 Ni2 S6 180.0 2_666 . ?
S6 Ni2 S5 88.06(3) 2_666 . ?
S6 Ni2 S5 91.94(3) . . ?
S6 Ni2 S5 91.94(3) 2_666 2_666 ?
S6 Ni2 S5 88.07(3) . 2_666 ?
S5 Ni2 S5 180.0 . 2_666 ?
S7 Ni3 S7 180.0 2_765 . ?
S7 Ni3 S8 91.88(3) 2_765 . ?
S7 Ni3 S8 88.12(3) . . ?
S7 Ni3 S8 88.12(3) 2_765 2_765 ?
S7 Ni3 S8 91.88(3) . 2_765 ?
S8 Ni3 S8 180.00(5) . 2_765 ?
C2 S1 Ni1 102.35(10) . . ?
C3 S2 Ni1 102.43(10) . . ?
C6 S3 Ni1 102.56(10) . . ?
C7 S4 Ni1 102.97(9) . . ?
C10 S5 Ni2 103.34(10) . . ?
C11 S6 Ni2 103.01(9) . . ?
C14 S7 Ni3 103.13(10) . . ?
C16 S8 Ni3 103.12(10) . . ?
C17 N9 C20 108.9(3) . . ?
C17 N9 C19 110.1(3) . . ?
C20 N9 C19 109.1(3) . . ?
C17 N9 C18 109.1(3) . . ?
C20 N9 C18 109.8(3) . . ?
C19 N9 C18 109.8(2) . . ?
C22 N10 C24 111.6(3) . . ?
C22 N10 C21 110.6(3) . . ?
C24 N10 C21 110.3(3) . . ?
C22 N10 C23 107.9(3) . . ?
C24 N10 C23 108.7(3) . . ?
C21 N10 C23 107.6(3) . . ?
C40 N11 C36 110.9(2) . . ?
C40 N11 C32 111.2(2) . . ?
C36 N11 C32 107.03(19) . . ?
C40 N11 C28 106.57(19) . . ?
C36 N11 C28 110.39(19) . . ?
C32 N11 C28 110.8(2) . . ?
C56 N12 C52 111.0(2) . . ?
C56 N12 C48 106.87(19) . . ?
C52 N12 C48 110.7(2) . . ?
C56 N12 C44 111.0(2) . . ?
C52 N12 C44 106.85(18) . . ?
C48 N12 C44 110.5(2) . . ?
N1 C1 C2 178.8(4) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 S1 121.1(2) . . ?
C1 C2 S1 118.2(2) . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 S2 120.9(2) . . ?
C4 C3 S2 118.4(2) . . ?
N2 C4 C3 178.4(4) . . ?
N3 C5 C6 179.2(4) . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 S3 120.8(2) . . ?
C5 C6 S3 118.6(2) . . ?
C6 C7 C8 122.0(3) . . ?
C6 C7 S4 120.8(2) . . ?
C8 C7 S4 117.1(2) . . ?
N4 C8 C7 177.6(3) . . ?
N5 C9 C10 177.6(3) . . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 S5 120.4(2) . . ?
C9 C10 S5 118.1(2) . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 S6 121.2(2) . . ?
C12 C11 S6 118.3(2) . . ?
N6 C12 C11 178.3(3) . . ?
N7 C13 C14 179.3(4) . . ?
C16 C14 C13 121.6(3) 2_765 . ?
C16 C14 S7 121.2(2) 2_765 . ?
C13 C14 S7 117.2(2) . . ?
N8 C15 C16 177.4(3) . . ?
C14 C16 C15 121.3(3) 2_765 . ?
C14 C16 S8 120.7(2) 2_765 . ?
C15 C16 S8 117.9(2) . . ?
N9 C17 H17A 109.5 . . ?
N9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N9 C18 H18A 109.5 . . ?
N9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N9 C19 H19A 109.5 . . ?
N9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N9 C20 H20A 109.5 . . ?
N9 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N9 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N10 C21 H21A 109.5 . . ?
N10 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N10 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N10 C22 H22A 109.5 . . ?
N10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N10 C23 H23A 109.5 . . ?
N10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N10 C24 H24A 109.5 . . ?
N10 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N10 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C25 113.0(3) . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C28 111.3(3) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 N11 115.8(2) . . ?
C27 C28 H28A 108.3 . . ?
N11 C28 H28A 108.3 . . ?
C27 C28 H28B 108.3 . . ?
N11 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29 C30 C31 112.2(3) . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 110.8(2) . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 N11 116.2(2) . . ?
C31 C32 H32A 108.2 . . ?
N11 C32 H32A 108.2 . . ?
C31 C32 H32B 108.2 . . ?
N11 C32 H32B 108.2 . . ?
H32A C32 H32B 107.4 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C33 112.8(3) . . ?
C35 C34 H34A 109.0 . . ?
C33 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35 C34 111.2(2) . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 N11 116.3(2) . . ?
C35 C36 H36A 108.2 . . ?
N11 C36 H36A 108.2 . . ?
C35 C36 H36B 108.2 . . ?
N11 C36 H36B 108.2 . . ?
H36A C36 H36B 107.4 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C37 113.0(3) . . ?
C39 C38 H38A 109.0 . . ?
C37 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 C40 110.9(3) . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
N11 C40 C39 115.8(2) . . ?
N11 C40 H40A 108.3 . . ?
C39 C40 H40A 108.3 . . ?
N11 C40 H40B 108.3 . . ?
C39 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C41 112.0(3) . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 C42 111.9(2) . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 N12 115.9(2) . . ?
C43 C44 H44A 108.3 . . ?
N12 C44 H44A 108.3 . . ?
C43 C44 H44B 108.3 . . ?
N12 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C45 113.1(4) . . ?
C47 C46 H46A 109.0 . . ?
C45 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C45 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C46 C47 C48 112.3(3) . . ?
C46 C47 H47A 109.1 . . ?
C48 C47 H47A 109.1 . . ?
C46 C47 H47B 109.1 . . ?
C48 C47 H47B 109.1 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 N12 115.3(2) . . ?
C47 C48 H48A 108.4 . . ?
N12 C48 H48A 108.4 . . ?
C47 C48 H48B 108.4 . . ?
N12 C48 H48B 108.4 . . ?
H48A C48 H48B 107.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C49 C50 C51 113.0(2) . . ?
C49 C50 H50A 109.0 . . ?
C51 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
C51 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 C52 111.0(2) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
N12 C52 C51 115.9(2) . . ?
N12 C52 H52A 108.3 . . ?
C51 C52 H52A 108.3 . . ?
N12 C52 H52B 108.3 . . ?
C51 C52 H52B 108.3 . . ?
H52A C52 H52B 107.4 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C53 C54 C55 113.7(3) . . ?
C53 C54 H54A 108.8 . . ?
C55 C54 H54A 108.8 . . ?
C53 C54 H54B 108.8 . . ?
C55 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
C54 C55 C56 111.1(3) . . ?
C54 C55 H55A 109.4 . . ?
C56 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
C56 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
N12 C56 C55 116.6(2) . . ?
N12 C56 H56A 108.1 . . ?
C55 C56 H56A 108.1 . . ?
N12 C56 H56B 108.1 . . ?
C55 C56 H56B 108.1 . . ?
H56A C56 H56B 107.3 . . ?
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 S4 2.1595(8) . ?
Ni1 S1 2.1688(8) . ?
Ni1 S3 2.1717(8) . ?
Ni1 S2 2.1743(8) . ?
Ni2 S6 2.1716(7) 2_666 ?
Ni2 S6 2.1716(7) . ?
Ni2 S5 2.1724(7) . ?
Ni2 S5 2.1724(7) 2_666 ?
Ni3 S7 2.1707(8) 2_765 ?
Ni3 S7 2.1707(8) . ?
Ni3 S8 2.1755(7) . ?
Ni3 S8 2.1755(7) 2_765 ?
S1 C2 1.735(3) . ?
S2 C3 1.730(3) . ?
S3 C6 1.732(3) . ?
S4 C7 1.728(3) . ?
S5 C10 1.732(3) . ?
S6 C11 1.732(3) . ?
S7 C14 1.734(3) . ?
S8 C16 1.738(3) . ?
N1 C1 1.134(4) . ?
N2 C4 1.141(4) . ?
N3 C5 1.135(4) . ?
N4 C8 1.146(4) . ?
N5 C9 1.131(4) . ?
N6 C12 1.143(3) . ?
N7 C13 1.139(4) . ?
N8 C15 1.133(4) . ?
N9 C17 1.469(4) . ?
N9 C20 1.470(4) . ?
N9 C19 1.476(4) . ?
N9 C18 1.485(4) . ?
N10 C22 1.446(4) . ?
N10 C24 1.464(4) . ?
N10 C21 1.470(4) . ?
N10 C23 1.478(4) . ?
N11 C40 1.516(3) . ?
N11 C36 1.516(3) . ?
N11 C32 1.525(3) . ?
N11 C28 1.531(3) . ?
N12 C56 1.514(3) . ?
N12 C52 1.511(3) . ?
N12 C48 1.519(3) . ?
N12 C44 1.528(3) . ?
C1 C2 1.433(4) . ?
C2 C3 1.353(4) . ?
C3 C4 1.420(4) . ?
C5 C6 1.429(4) . ?
C6 C7 1.349(4) . ?
C7 C8 1.426(4) . ?
C9 C10 1.430(4) . ?
C10 C11 1.347(4) . ?
C11 C12 1.437(4) . ?
C13 C14 1.444(4) . ?
C14 C16 1.339(4) 2_765 ?
C15 C16 1.438(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.509(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.499(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.512(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.506(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.521(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.520(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.515(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.510(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.509(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.518(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.502(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.519(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.521(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.515(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.503(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.523(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.478(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.504(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.511(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.507(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.513(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.505(5) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.507(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.515(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
