# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_180207
_database_code_depnum_ccdc_archive 'CCDC 1558401'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-01-04 deposited with the CCDC.	2019-06-19 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C54 H21 N5 Ni6 S60'
_chemical_formula_moiety         'C54 H21 N5 Ni6 S60'
_chemical_formula_weight         3015.59
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.4930(3)
_cell_length_b                   18.9594(4)
_cell_length_c                   19.9690(4)
_cell_angle_alpha                94.380(7)
_cell_angle_beta                 99.819(7)
_cell_angle_gamma                91.961(7)
_cell_volume                     5013.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35966
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      68.18
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3016.00
_exptl_absorpt_coefficient_mu    13.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.125
_exptl_absorpt_correction_T_max  0.346

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            57779
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         3.111
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             17959
_reflns_number_gt                5735
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_ref         0.1745
_refine_ls_wR_factor_gt          0.1304
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17959
_refine_ls_number_parameters     1129
_refine_ls_goodness_of_fit_ref   0.757
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0556P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.39
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni -3.0029 0.5091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 -0.07348(7) 0.23108(5) 0.61193(5) 0.0382(3) Uani 1 1 d . . . . .
Ni2 Ni 0.12488(7) 0.45572(5) 0.49211(5) 0.0408(3) Uani 1 1 d . . . . .
Ni3 Ni 0.10515(7) 0.11250(5) 0.43816(5) 0.0365(3) Uani 1 1 d . . . . .
Ni4 Ni 0.37034(8) 0.37068(5) 0.48310(5) 0.0410(3) Uani 1 1 d . . . . .
Ni5 Ni 0.34485(7) 0.02760(5) 0.43101(5) 0.0387(3) Uani 1 1 d . . . . .
Ni6 Ni 0.60689(8) 0.28639(5) 0.46165(5) 0.0411(3) Uani 1 1 d . . . . .
S1 S 0.04607(17) 0.30824(11) 0.97013(10) 0.0808(7) Uani 1 1 d . . . . .
S2 S 0.03375(14) 0.35155(9) 0.83004(9) 0.0538(5) Uani 1 1 d . . . . .
S3 S -0.00844(14) 0.20390(10) 0.84874(9) 0.0550(6) Uani 1 1 d . . . . .
S4 S -0.02717(13) 0.32632(8) 0.67710(9) 0.0441(5) Uani 1 1 d . . . . .
S5 S -0.05870(13) 0.16571(8) 0.69629(8) 0.0418(5) Uani 1 1 d . . . . .
S6 S -0.09519(13) 0.29734(8) 0.52878(9) 0.0424(5) Uani 1 1 d . . . . .
S7 S -0.11527(13) 0.13665(8) 0.54510(9) 0.0421(5) Uani 1 1 d . . . . .
S8 S -0.15995(13) 0.26422(9) 0.37760(9) 0.0450(5) Uani 1 1 d . . . . .
S9 S -0.17965(13) 0.11313(9) 0.39257(9) 0.0457(5) Uani 1 1 d . . . . .
S10 S -0.22696(14) 0.16518(11) 0.25513(9) 0.0654(6) Uani 1 1 d . . . . .
S11 S 0.26228(15) 0.51526(10) 0.85135(10) 0.0656(6) Uani 1 1 d . . . . .
S12 S 0.22285(13) 0.56985(9) 0.71435(9) 0.0470(5) Uani 1 1 d . . . . .
S13 S 0.20901(13) 0.41863(9) 0.72602(9) 0.0433(5) Uani 1 1 d . . . . .
S14 S 0.16375(13) 0.55050(8) 0.56081(9) 0.0439(5) Uani 1 1 d . . . . .
S15 S 0.14729(13) 0.38735(8) 0.57397(8) 0.0419(5) Uani 1 1 d . . . . .
S16 S 0.10529(13) 0.52345(8) 0.40975(9) 0.0448(5) Uani 1 1 d . . . . .
S17 S 0.08096(13) 0.36135(8) 0.42425(9) 0.0441(5) Uani 1 1 d . . . . .
S18 S 0.03908(13) 0.49213(9) 0.25775(9) 0.0463(5) Uani 1 1 d . . . . .
S19 S 0.02009(13) 0.34086(9) 0.27069(9) 0.0468(5) Uani 1 1 d . . . . .
S20 S -0.02376(15) 0.39408(10) 0.13347(10) 0.0681(6) Uani 1 1 d . . . . .
S21 S 0.24168(15) 0.17634(10) 0.79713(9) 0.0640(6) Uani 1 1 d . . . . .
S22 S 0.20636(13) 0.22908(9) 0.65890(9) 0.0436(5) Uani 1 1 d . . . . .
S23 S 0.18232(13) 0.07857(9) 0.67335(9) 0.0430(5) Uani 1 1 d . . . . .
S24 S 0.14904(13) 0.20671(8) 0.50544(8) 0.0413(5) Uani 1 1 d . . . . .
S25 S 0.12237(12) 0.04513(8) 0.52147(8) 0.0393(5) Uani 1 1 d . . . . .
S26 S 0.08769(13) 0.18061(8) 0.35561(8) 0.0426(5) Uani 1 1 d . . . . .
S27 S 0.05494(13) 0.01868(8) 0.37132(8) 0.0429(5) Uani 1 1 d . . . . .
S28 S 0.01687(14) 0.14861(9) 0.20387(9) 0.0503(5) Uani 1 1 d . . . . .
S29 S -0.01671(14) -0.00072(9) 0.21843(9) 0.0545(6) Uani 1 1 d . . . . .
S30 S -0.06464(17) 0.05245(11) 0.08156(10) 0.0838(8) Uani 1 1 d . . . . .
S31 S 0.51646(16) 0.43253(10) 0.84256(10) 0.0716(7) Uani 1 1 d . . . . .
S32 S 0.47076(13) 0.48605(9) 0.70472(9) 0.0452(5) Uani 1 1 d . . . . .
S33 S 0.45287(13) 0.33551(9) 0.71830(9) 0.0456(5) Uani 1 1 d . . . . .
S34 S 0.41187(13) 0.46525(8) 0.55130(9) 0.0442(5) Uani 1 1 d . . . . .
S35 S 0.38746(13) 0.30227(8) 0.56615(9) 0.0433(5) Uani 1 1 d . . . . .
S36 S 0.35150(13) 0.43904(9) 0.40041(9) 0.0463(5) Uani 1 1 d . . . . .
S37 S 0.32854(13) 0.27656(9) 0.41443(9) 0.0458(5) Uani 1 1 d . . . . .
S38 S 0.28625(13) 0.40736(9) 0.24866(9) 0.0491(5) Uani 1 1 d . . . . .
S39 S 0.26637(13) 0.25597(9) 0.26134(9) 0.0471(5) Uani 1 1 d . . . . .
S40 S 0.22083(16) 0.31058(11) 0.12433(10) 0.0742(7) Uani 1 1 d . . . . .
S41 S 0.49379(15) 0.09037(10) 0.78901(10) 0.0674(6) Uani 1 1 d . . . . .
S42 S 0.44985(13) 0.14420(9) 0.65098(9) 0.0457(5) Uani 1 1 d . . . . .
S43 S 0.42626(13) -0.00638(9) 0.66534(9) 0.0450(5) Uani 1 1 d . . . . .
S44 S 0.38858(13) 0.12200(8) 0.49767(9) 0.0436(5) Uani 1 1 d . . . . .
S45 S 0.36151(13) -0.03904(9) 0.51392(8) 0.0446(5) Uani 1 1 d . . . . .
S46 S 0.32715(13) 0.09223(8) 0.34554(9) 0.0426(5) Uani 1 1 d . . . . .
S47 S 0.30362(13) -0.06932(8) 0.36671(8) 0.0435(5) Uani 1 1 d . . . . .
S48 S 0.26143(14) 0.05274(9) 0.19438(9) 0.0555(6) Uani 1 1 d . . . . .
S49 S 0.23658(13) -0.09594(9) 0.21488(9) 0.0488(5) Uani 1 1 d . . . . .
S50 S 0.1859(2) -0.05128(11) 0.07580(10) 0.0999(9) Uani 1 1 d . . . . .
S51 S 0.76555(15) 0.34994(11) 0.81862(10) 0.0659(6) Uani 1 1 d . . . . .
S52 S 0.71567(13) 0.40307(9) 0.68126(9) 0.0471(5) Uani 1 1 d . . . . .
S53 S 0.69532(13) 0.25198(9) 0.69565(9) 0.0456(5) Uani 1 1 d . . . . .
S54 S 0.64900(13) 0.38124(8) 0.52854(9) 0.0450(5) Uani 1 1 d . . . . .
S55 S 0.62624(13) 0.21965(9) 0.54465(9) 0.0459(5) Uani 1 1 d . . . . .
S56 S 0.59103(13) 0.35060(9) 0.37602(9) 0.0420(5) Uani 1 1 d . . . . .
S57 S 0.56660(13) 0.18926(8) 0.39762(9) 0.0449(5) Uani 1 1 d . . . . .
S58 S 0.52225(14) 0.31051(9) 0.22477(9) 0.0513(5) Uani 1 1 d . . . . .
S59 S 0.50119(13) 0.16131(9) 0.24595(9) 0.0486(5) Uani 1 1 d . . . . .
S60 S 0.44479(17) 0.20594(11) 0.10685(10) 0.0785(7) Uani 1 1 d . . . . .
N1 N 0.4634(6) 0.2976(4) 0.9525(3) 0.068(2) Uani 1 1 d . . . . .
N2 N 0.6599(6) 0.2560(4) 0.9672(4) 0.068(2) Uani 1 1 d . . . . .
N3 N 0.2870(7) 0.1776(5) 0.9598(4) 0.127(4) Uani 1 1 d . . . . .
N4 N 0.7187(7) 0.4253(4) 0.9800(4) 0.106(3) Uani 1 1 d . . . . .
N5 N 0.5963(10) 0.1018(5) 1.0031(9) 0.199(7) Uani 1 1 d . . . . .
C1 C 0.0252(5) 0.2877(4) 0.8867(3) 0.052(2) Uani 1 1 d . . . . .
C2 C -0.0053(4) 0.2958(3) 0.7555(3) 0.0407(18) Uani 1 1 d . . . . .
C3 C -0.0241(5) 0.2258(4) 0.7652(3) 0.0417(18) Uani 1 1 d . . . . .
C4 C -0.1309(5) 0.2403(3) 0.4602(3) 0.0391(18) Uani 1 1 d . . . . .
C5 C -0.1412(4) 0.1683(3) 0.4673(3) 0.0320(16) Uani 1 1 d . . . . .
C6 C -0.1923(4) 0.1802(3) 0.3371(3) 0.0426(18) Uani 1 1 d . . . . .
C7 C 0.2332(4) 0.5020(3) 0.7678(3) 0.0423(18) Uani 1 1 d . . . . .
C8 C 0.1883(4) 0.5158(3) 0.6377(3) 0.0355(17) Uani 1 1 d . . . . .
C9 C 0.1829(4) 0.4435(3) 0.6435(3) 0.0378(18) Uani 1 1 d . . . . .
C10 C 0.0658(4) 0.4673(3) 0.3400(3) 0.0372(17) Uani 1 1 d . . . . .
C11 C 0.0587(5) 0.3946(3) 0.3466(3) 0.0392(18) Uani 1 1 d . . . . .
C12 C 0.0111(5) 0.4078(3) 0.2159(3) 0.0452(19) Uani 1 1 d . . . . .
C13 C 0.2133(4) 0.1619(3) 0.7139(3) 0.0392(18) Uani 1 1 d . . . . .
C14 C 0.1706(4) 0.1755(3) 0.5837(3) 0.0318(16) Uani 1 1 d . . . . .
C15 C 0.1591(4) 0.1025(3) 0.5902(3) 0.0377(18) Uani 1 1 d . . . . .
C16 C 0.0441(4) 0.1232(4) 0.2862(3) 0.0383(18) Uani 1 1 d . . . . .
C17 C 0.0302(5) 0.0519(3) 0.2940(3) 0.0385(18) Uani 1 1 d . . . . .
C18 C -0.0243(5) 0.0664(3) 0.1642(3) 0.050(2) Uani 1 1 d . . . . .
C19 C 0.4824(4) 0.4191(3) 0.7592(3) 0.0396(18) Uani 1 1 d . . . . .
C20 C 0.4342(4) 0.4319(3) 0.6284(3) 0.0316(16) Uani 1 1 d . . . . .
C21 C 0.4272(5) 0.3593(3) 0.6353(3) 0.0435(19) Uani 1 1 d . . . . .
C22 C 0.3123(5) 0.3827(4) 0.3310(3) 0.0443(19) Uani 1 1 d . . . . .
C23 C 0.3052(4) 0.3098(3) 0.3378(3) 0.0334(17) Uani 1 1 d . . . . .
C24 C 0.2553(4) 0.3241(3) 0.2076(3) 0.0427(18) Uani 1 1 d . . . . .
C25 C 0.4583(4) 0.0774(3) 0.7052(3) 0.0446(19) Uani 1 1 d . . . . .
C26 C 0.4100(4) 0.0898(3) 0.5750(3) 0.0336(17) Uani 1 1 d . . . . .
C27 C 0.4009(4) 0.0169(3) 0.5830(3) 0.0357(17) Uani 1 1 d . . . . .
C28 C 0.2875(5) 0.0322(4) 0.2778(3) 0.048(2) Uani 1 1 d . . . . .
C29 C 0.2780(4) -0.0387(3) 0.2883(3) 0.0353(17) Uani 1 1 d . . . . .
C30 C 0.2253(5) -0.0311(3) 0.1579(3) 0.0482(19) Uani 1 1 d . . . . .
C31 C 0.7268(4) 0.3365(3) 0.7357(3) 0.0422(18) Uani 1 1 d . . . . .
C32 C 0.6739(4) 0.3489(3) 0.6059(3) 0.0347(17) Uani 1 1 d . . . . .
C33 C 0.6675(4) 0.2763(3) 0.6136(3) 0.0387(18) Uani 1 1 d . . . . .
C34 C 0.5516(5) 0.2909(4) 0.3087(3) 0.050(2) Uani 1 1 d . . . . .
C35 C 0.5415(4) 0.2201(3) 0.3185(3) 0.0319(16) Uani 1 1 d . . . . .
C36 C 0.4869(4) 0.2255(3) 0.1879(3) 0.0402(18) Uani 1 1 d . . . . .
C37 C 0.3728(8) 0.3215(5) 0.9377(5) 0.085(3) Uani 1 1 d . . . . .
H37 H 0.3273 0.2998 0.9011 0.102 Uiso 1 1 calc R U . . .
C38 C 0.3444(6) 0.3780(4) 0.9757(5) 0.075(3) Uani 1 1 d . . . . .
H38 H 0.2816 0.3969 0.9646 0.090 Uiso 1 1 calc R U . . .
C39 C 0.4144(7) 0.4059(4) 1.0318(5) 0.084(3) Uani 1 1 d . . . . .
H39 H 0.3959 0.4422 1.0604 0.101 Uiso 1 1 calc R U . . .
C40 C 0.5080(7) 0.3821(4) 1.0460(4) 0.077(3) Uani 1 1 d . . . . .
H40 H 0.5552 0.4043 1.0814 0.092 Uiso 1 1 calc R U . . .
C41 C 0.5321(6) 0.3246(4) 1.0071(4) 0.048(2) Uani 1 1 d . . . . .
C42 C 0.6297(6) 0.2899(4) 1.0231(5) 0.051(2) Uani 1 1 d . . . . .
C43 C 0.6869(8) 0.2953(4) 1.0856(5) 0.078(3) Uani 1 1 d . . . . .
H43 H 0.6643 0.3194 1.1220 0.093 Uiso 1 1 calc R U . . .
C44 C 0.7816(9) 0.2641(6) 1.0958(6) 0.110(4) Uani 1 1 d . . . . .
H44 H 0.8205 0.2650 1.1391 0.132 Uiso 1 1 calc R U . . .
C45 C 0.8143(9) 0.2328(6) 1.0401(7) 0.113(4) Uani 1 1 d . . . . .
H45 H 0.8784 0.2153 1.0440 0.136 Uiso 1 1 calc R U . . .
C46 C 0.7530(8) 0.2280(4) 0.9808(6) 0.089(3) Uani 1 1 d . . . . .
H46 H 0.7750 0.2031 0.9446 0.107 Uiso 1 1 calc R U . . .
C47 C 0.5966(7) 0.2475(5) 0.9015(4) 0.098(3) Uani 1 1 d . . . . .
H47A H 0.6160 0.2068 0.8751 0.118 Uiso 1 1 calc R U . . .
H47B H 0.6043 0.2891 0.8771 0.118 Uiso 1 1 calc R U . . .
C48 C 0.4896(6) 0.2371(4) 0.9104(4) 0.076(3) Uani 1 1 d . . . . .
H48A H 0.4458 0.2331 0.8663 0.091 Uiso 1 1 calc R U . . .
H48B H 0.4809 0.1939 0.9322 0.091 Uiso 1 1 calc R U . . .
C49 C 0.1474(6) 0.1321(4) 1.0169(4) 0.103(3) Uani 1 1 d . . . . .
H49A H 0.1565 0.0836 1.0264 0.123 Uiso 1 1 calc R U . . .
H49B H 0.0841 0.1356 0.9874 0.123 Uiso 1 1 calc R U . . .
H49C H 0.1482 0.1606 1.0589 0.123 Uiso 1 1 calc R U . . .
C50 C 0.2277(8) 0.1566(5) 0.9842(5) 0.080(3) Uani 1 1 d . . . . .
C51 C 0.8658(7) 0.4918(5) 0.9494(5) 0.164(5) Uani 1 1 d . . . . .
H51A H 0.9130 0.4591 0.9360 0.197 Uiso 1 1 calc R U . . .
H51B H 0.8981 0.5225 0.9879 0.197 Uiso 1 1 calc R U . . .
H51C H 0.8421 0.5195 0.9122 0.197 Uiso 1 1 calc R U . . .
C52 C 0.7825(8) 0.4534(5) 0.9674(5) 0.076(3) Uani 1 1 d . . . . .
C53 C 0.6389(11) 0.0149(8) 1.0917(8) 0.266(9) Uani 1 1 d . . . . .
H53A H 0.7099 0.0189 1.1092 0.319 Uiso 1 1 calc R U . . .
H53B H 0.6197 -0.0331 1.0745 0.319 Uiso 1 1 calc R U . . .
H53C H 0.6025 0.0285 1.1276 0.319 Uiso 1 1 calc R U . . .
C54 C 0.6158(16) 0.0609(8) 1.0374(14) 0.256(14) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 S6 2.1445(19) . ?
Ni1 S7 2.1479(19) . ?
Ni1 S4 2.1520(19) . ?
Ni1 S5 2.1528(18) . ?
Ni2 S16 2.1497(19) . ?
Ni2 S15 2.1508(19) . ?
Ni2 S17 2.1614(19) . ?
Ni2 S14 2.1680(19) . ?
Ni3 S24 2.1532(19) . ?
Ni3 S27 2.1566(19) . ?
Ni3 S26 2.1574(19) . ?
Ni3 S25 2.1601(19) . ?
Ni4 S37 2.1626(19) . ?
Ni4 S36 2.1627(19) . ?
Ni4 S34 2.1636(19) . ?
Ni4 S35 2.1689(19) . ?
Ni5 S45 2.1447(19) . ?
Ni5 S44 2.1493(19) . ?
Ni5 S47 2.1588(19) . ?
Ni5 S46 2.1615(19) . ?
Ni6 S55 2.1474(19) . ?
Ni6 S54 2.1553(19) . ?
Ni6 S57 2.1579(19) . ?
Ni6 S56 2.1593(19) . ?
S1 C1 1.655(6) . ?
S2 C1 1.733(6) . ?
S2 C2 1.750(6) . ?
S3 C1 1.719(7) . ?
S3 C3 1.730(6) . ?
S4 C2 1.693(6) . ?
S5 C3 1.707(7) . ?
S6 C4 1.671(6) . ?
S7 C5 1.693(6) . ?
S8 C4 1.728(6) . ?
S8 C6 1.737(6) . ?
S9 C6 1.744(6) . ?
S9 C5 1.747(6) . ?
S10 C6 1.623(6) . ?
S11 C7 1.645(6) . ?
S12 C7 1.728(6) . ?
S12 C8 1.760(6) . ?
S13 C7 1.724(6) . ?
S13 C9 1.731(6) . ?
S14 C8 1.702(6) . ?
S15 C9 1.674(6) . ?
S16 C10 1.685(6) . ?
S17 C11 1.702(6) . ?
S18 C10 1.726(6) . ?
S18 C12 1.744(6) . ?
S19 C12 1.732(6) . ?
S19 C11 1.751(6) . ?
S20 C12 1.632(6) . ?
S21 C13 1.640(6) . ?
S22 C14 1.734(6) . ?
S22 C13 1.740(6) . ?
S23 C13 1.723(6) . ?
S23 C15 1.735(6) . ?
S24 C14 1.696(6) . ?
S25 C15 1.678(6) . ?
S26 C16 1.702(6) . ?
S27 C17 1.698(6) . ?
S28 C18 1.722(6) . ?
S28 C16 1.731(6) . ?
S29 C18 1.727(6) . ?
S29 C17 1.753(6) . ?
S30 C18 1.646(6) . ?
S31 C19 1.647(6) . ?
S32 C19 1.728(6) . ?
S32 C20 1.758(6) . ?
S33 C19 1.728(6) . ?
S33 C21 1.731(6) . ?
S34 C20 1.692(6) . ?
S35 C21 1.687(6) . ?
S36 C22 1.681(6) . ?
S37 C23 1.683(6) . ?
S38 C22 1.725(6) . ?
S38 C24 1.727(6) . ?
S39 C24 1.736(6) . ?
S39 C23 1.762(6) . ?
S40 C24 1.646(6) . ?
S41 C25 1.657(6) . ?
S42 C25 1.723(6) . ?
S42 C26 1.760(6) . ?
S43 C27 1.716(6) . ?
S43 C25 1.728(6) . ?
S44 C26 1.687(6) . ?
S45 C27 1.673(6) . ?
S46 C28 1.700(6) . ?
S47 C29 1.696(6) . ?
S48 C30 1.716(6) . ?
S48 C28 1.720(6) . ?
S49 C30 1.731(6) . ?
S49 C29 1.754(6) . ?
S50 C30 1.646(6) . ?
S51 C31 1.647(6) . ?
S52 C31 1.722(6) . ?
S52 C32 1.753(6) . ?
S53 C33 1.719(6) . ?
S53 C31 1.740(6) . ?
S54 C32 1.690(6) . ?
S55 C33 1.683(6) . ?
S56 C34 1.690(7) . ?
S57 C35 1.710(6) . ?
S58 C34 1.726(6) . ?
S58 C36 1.735(6) . ?
S59 C36 1.738(6) . ?
S59 C35 1.755(6) . ?
S60 C36 1.631(6) . ?
N1 C37 1.312(9) . ?
N1 C41 1.360(8) . ?
N1 C48 1.459(8) . ?
N2 C46 1.373(9) . ?
N2 C42 1.374(8) . ?
N2 C47 1.432(9) . ?
N3 C50 1.085(10) . ?
N4 C52 1.072(9) . ?
N5 C54 1.08(2) . ?
C2 C3 1.378(7) . ?
C4 C5 1.388(7) . ?
C8 C9 1.384(7) . ?
C10 C11 1.395(7) . ?
C14 C15 1.406(7) . ?
C16 C17 1.382(7) . ?
C20 C21 1.396(7) . ?
C22 C23 1.401(7) . ?
C26 C27 1.406(7) . ?
C28 C29 1.381(7) . ?
C32 C33 1.398(7) . ?
C34 C35 1.377(7) . ?
C37 C38 1.368(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.393(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.346(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.370(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.489(9) . ?
C42 C43 1.347(10) . ?
C43 C44 1.416(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.366(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.320(12) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.493(9) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.439(10) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 C52 1.429(10) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C53 C54 1.44(2) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?

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
S6 Ni1 S7 92.33(7) . . ?
S6 Ni1 S4 86.74(7) . . ?
S7 Ni1 S4 177.97(8) . . ?
S6 Ni1 S5 177.29(8) . . ?
S7 Ni1 S5 88.05(7) . . ?
S4 Ni1 S5 92.97(7) . . ?
S16 Ni2 S15 178.87(8) . . ?
S16 Ni2 S17 92.74(7) . . ?
S15 Ni2 S17 87.03(7) . . ?
S16 Ni2 S14 87.46(7) . . ?
S15 Ni2 S14 92.81(7) . . ?
S17 Ni2 S14 178.06(8) . . ?
S24 Ni3 S27 177.67(8) . . ?
S24 Ni3 S26 86.87(7) . . ?
S27 Ni3 S26 93.18(7) . . ?
S24 Ni3 S25 92.64(7) . . ?
S27 Ni3 S25 87.30(7) . . ?
S26 Ni3 S25 179.46(8) . . ?
S37 Ni4 S36 92.49(7) . . ?
S37 Ni4 S34 179.65(9) . . ?
S36 Ni4 S34 87.16(7) . . ?
S37 Ni4 S35 87.52(7) . . ?
S36 Ni4 S35 179.35(8) . . ?
S34 Ni4 S35 92.83(7) . . ?
S45 Ni5 S44 92.84(7) . . ?
S45 Ni5 S47 85.35(7) . . ?
S44 Ni5 S47 178.04(9) . . ?
S45 Ni5 S46 178.45(8) . . ?
S44 Ni5 S46 88.71(7) . . ?
S47 Ni5 S46 93.10(7) . . ?
S55 Ni6 S54 92.77(7) . . ?
S55 Ni6 S57 85.27(7) . . ?
S54 Ni6 S57 177.99(8) . . ?
S55 Ni6 S56 177.65(9) . . ?
S54 Ni6 S56 88.79(7) . . ?
S57 Ni6 S56 93.16(7) . . ?
C1 S2 C2 96.5(3) . . ?
C1 S3 C3 97.0(3) . . ?
C2 S4 Ni1 102.4(2) . . ?
C3 S5 Ni1 102.8(2) . . ?
C4 S6 Ni1 103.8(2) . . ?
C5 S7 Ni1 102.8(2) . . ?
C4 S8 C6 98.0(3) . . ?
C6 S9 C5 96.5(3) . . ?
C7 S12 C8 96.4(3) . . ?
C7 S13 C9 98.1(3) . . ?
C8 S14 Ni2 101.4(2) . . ?
C9 S15 Ni2 103.5(2) . . ?
C10 S16 Ni2 103.8(2) . . ?
C11 S17 Ni2 102.1(2) . . ?
C10 S18 C12 97.9(3) . . ?
C12 S19 C11 97.2(3) . . ?
C14 S22 C13 97.0(3) . . ?
C13 S23 C15 98.0(3) . . ?
C14 S24 Ni3 103.2(2) . . ?
C15 S25 Ni3 103.1(2) . . ?
C16 S26 Ni3 102.8(2) . . ?
C17 S27 Ni3 102.0(2) . . ?
C18 S28 C16 97.2(3) . . ?
C18 S29 C17 97.0(3) . . ?
C19 S32 C20 97.1(3) . . ?
C19 S33 C21 98.3(3) . . ?
C20 S34 Ni4 102.0(2) . . ?
C21 S35 Ni4 103.0(2) . . ?
C22 S36 Ni4 103.5(2) . . ?
C23 S37 Ni4 102.4(2) . . ?
C22 S38 C24 97.9(3) . . ?
C24 S39 C23 96.6(3) . . ?
C25 S42 C26 96.6(3) . . ?
C27 S43 C25 97.8(3) . . ?
C26 S44 Ni5 102.1(2) . . ?
C27 S45 Ni5 104.1(2) . . ?
C28 S46 Ni5 102.9(2) . . ?
C29 S47 Ni5 101.6(2) . . ?
C30 S48 C28 97.6(3) . . ?
C30 S49 C29 96.3(3) . . ?
C31 S52 C32 96.9(3) . . ?
C33 S53 C31 97.2(3) . . ?
C32 S54 Ni6 102.2(2) . . ?
C33 S55 Ni6 103.8(2) . . ?
C34 S56 Ni6 103.0(2) . . ?
C35 S57 Ni6 101.4(2) . . ?
C34 S58 C36 98.4(3) . . ?
C36 S59 C35 96.1(3) . . ?
C37 N1 C41 122.9(9) . . ?
C37 N1 C48 118.5(8) . . ?
C41 N1 C48 118.6(8) . . ?
C46 N2 C42 114.2(8) . . ?
C46 N2 C47 123.3(9) . . ?
C42 N2 C47 122.4(8) . . ?
S1 C1 S3 124.2(4) . . ?
S1 C1 S2 121.4(4) . . ?
S3 C1 S2 114.5(4) . . ?
C3 C2 S4 121.8(5) . . ?
C3 C2 S2 115.3(5) . . ?
S4 C2 S2 122.7(4) . . ?
C2 C3 S5 119.7(5) . . ?
C2 C3 S3 116.6(5) . . ?
S5 C3 S3 123.6(4) . . ?
C5 C4 S6 120.2(5) . . ?
C5 C4 S8 115.3(5) . . ?
S6 C4 S8 124.5(4) . . ?
C4 C5 S7 120.8(5) . . ?
C4 C5 S9 116.7(5) . . ?
S7 C5 S9 122.5(4) . . ?
S10 C6 S8 123.4(4) . . ?
S10 C6 S9 123.1(4) . . ?
S8 C6 S9 113.5(4) . . ?
S11 C7 S13 122.6(4) . . ?
S11 C7 S12 123.3(4) . . ?
S13 C7 S12 114.1(4) . . ?
C9 C8 S14 122.0(5) . . ?
C9 C8 S12 116.2(5) . . ?
S14 C8 S12 121.8(4) . . ?
C8 C9 S15 120.2(5) . . ?
C8 C9 S13 115.1(5) . . ?
S15 C9 S13 124.6(4) . . ?
C11 C10 S16 119.6(5) . . ?
C11 C10 S18 115.6(5) . . ?
S16 C10 S18 124.7(4) . . ?
C10 C11 S17 121.6(5) . . ?
C10 C11 S19 115.8(5) . . ?
S17 C11 S19 122.5(4) . . ?
S20 C12 S19 123.6(4) . . ?
S20 C12 S18 123.0(4) . . ?
S19 C12 S18 113.4(4) . . ?
S21 C13 S23 122.7(4) . . ?
S21 C13 S22 123.3(4) . . ?
S23 C13 S22 113.9(4) . . ?
C15 C14 S24 120.0(5) . . ?
C15 C14 S22 116.3(5) . . ?
S24 C14 S22 123.7(4) . . ?
C14 C15 S25 121.0(5) . . ?
C14 C15 S23 114.8(5) . . ?
S25 C15 S23 124.1(4) . . ?
C17 C16 S26 119.9(5) . . ?
C17 C16 S28 116.5(5) . . ?
S26 C16 S28 123.6(4) . . ?
C16 C17 S27 122.1(5) . . ?
C16 C17 S29 115.0(5) . . ?
S27 C17 S29 122.9(4) . . ?
S30 C18 S28 123.0(4) . . ?
S30 C18 S29 122.7(4) . . ?
S28 C18 S29 114.2(4) . . ?
S31 C19 S33 122.4(4) . . ?
S31 C19 S32 123.9(4) . . ?
S33 C19 S32 113.7(4) . . ?
C21 C20 S34 122.1(5) . . ?
C21 C20 S32 115.6(5) . . ?
S34 C20 S32 122.3(4) . . ?
C20 C21 S35 119.9(5) . . ?
C20 C21 S33 115.3(5) . . ?
S35 C21 S33 124.7(4) . . ?
C23 C22 S36 119.6(5) . . ?
C23 C22 S38 115.7(5) . . ?
S36 C22 S38 124.6(4) . . ?
C22 C23 S37 122.0(5) . . ?
C22 C23 S39 115.5(5) . . ?
S37 C23 S39 122.5(4) . . ?
S40 C24 S38 122.7(4) . . ?
S40 C24 S39 123.1(4) . . ?
S38 C24 S39 114.2(4) . . ?
S41 C25 S42 124.0(4) . . ?
S41 C25 S43 121.5(4) . . ?
S42 C25 S43 114.6(4) . . ?
C27 C26 S44 122.1(5) . . ?
C27 C26 S42 115.2(5) . . ?
S44 C26 S42 122.7(4) . . ?
C26 C27 S45 118.8(5) . . ?
C26 C27 S43 115.7(5) . . ?
S45 C27 S43 125.3(4) . . ?
C29 C28 S46 119.4(5) . . ?
C29 C28 S48 116.1(5) . . ?
S46 C28 S48 124.4(4) . . ?
C28 C29 S47 122.8(5) . . ?
C28 C29 S49 115.6(5) . . ?
S47 C29 S49 121.6(4) . . ?
S50 C30 S48 124.6(4) . . ?
S50 C30 S49 121.1(4) . . ?
S48 C30 S49 114.3(4) . . ?
S51 C31 S52 123.8(4) . . ?
S51 C31 S53 121.9(4) . . ?
S52 C31 S53 114.4(4) . . ?
C33 C32 S54 121.9(5) . . ?
C33 C32 S52 115.3(5) . . ?
S54 C32 S52 122.7(4) . . ?
C32 C33 S55 119.2(5) . . ?
C32 C33 S53 116.3(5) . . ?
S55 C33 S53 124.4(4) . . ?
C35 C34 S56 120.0(5) . . ?
C35 C34 S58 114.7(5) . . ?
S56 C34 S58 125.3(4) . . ?
C34 C35 S57 122.3(5) . . ?
C34 C35 S59 117.3(5) . . ?
S57 C35 S59 120.4(4) . . ?
S60 C36 S58 124.4(4) . . ?
S60 C36 S59 122.1(4) . . ?
S58 C36 S59 113.5(4) . . ?
N1 C37 C38 120.7(10) . . ?
N1 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C39 116.6(9) . . ?
C37 C38 H38 121.7 . . ?
C39 C38 H38 121.7 . . ?
C40 C39 C38 122.4(9) . . ?
C40 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
C39 C40 C41 118.5(9) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
N1 C41 C40 118.6(8) . . ?
N1 C41 C42 118.8(8) . . ?
C40 C41 C42 122.6(8) . . ?
C43 C42 N2 122.7(9) . . ?
C43 C42 C41 123.2(9) . . ?
N2 C42 C41 113.9(8) . . ?
C42 C43 C44 119.8(10) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 118.1(13) . . ?
C45 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
C46 C45 C44 118.6(14) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C45 C46 N2 126.5(12) . . ?
C45 C46 H46 116.8 . . ?
N2 C46 H46 116.8 . . ?
N2 C47 C48 109.2(7) . . ?
N2 C47 H47A 109.8 . . ?
C48 C47 H47A 109.8 . . ?
N2 C47 H47B 109.8 . . ?
C48 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
N1 C48 C47 108.9(7) . . ?
N1 C48 H48A 109.9 . . ?
C47 C48 H48A 109.9 . . ?
N1 C48 H48B 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
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 . . ?
N3 C50 C49 177.3(13) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N4 C52 C51 178.5(13) . . ?
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 . . ?
N5 C54 C53 171(3) . . ?

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
C3 S3 C1 S1 176.2(5) . . . . ?
C3 S3 C1 S2 -2.5(4) . . . . ?
C2 S2 C1 S1 -175.8(4) . . . . ?
C2 S2 C1 S3 3.0(4) . . . . ?
Ni1 S4 C2 C3 -4.0(6) . . . . ?
Ni1 S4 C2 S2 -179.2(3) . . . . ?
C1 S2 C2 C3 -2.4(6) . . . . ?
C1 S2 C2 S4 173.2(4) . . . . ?
S4 C2 C3 S5 6.6(8) . . . . ?
S2 C2 C3 S5 -177.9(3) . . . . ?
S4 C2 C3 S3 -174.6(3) . . . . ?
S2 C2 C3 S3 1.0(7) . . . . ?
Ni1 S5 C3 C2 -5.2(6) . . . . ?
Ni1 S5 C3 S3 176.0(3) . . . . ?
C1 S3 C3 C2 0.9(6) . . . . ?
C1 S3 C3 S5 179.8(4) . . . . ?
Ni1 S6 C4 C5 1.1(6) . . . . ?
Ni1 S6 C4 S8 179.5(3) . . . . ?
C6 S8 C4 C5 0.2(5) . . . . ?
C6 S8 C4 S6 -178.3(4) . . . . ?
S6 C4 C5 S7 -1.6(8) . . . . ?
S8 C4 C5 S7 179.9(3) . . . . ?
S6 C4 C5 S9 179.6(3) . . . . ?
S8 C4 C5 S9 1.0(7) . . . . ?
Ni1 S7 C5 C4 1.1(5) . . . . ?
Ni1 S7 C5 S9 179.9(3) . . . . ?
C6 S9 C5 C4 -1.7(5) . . . . ?
C6 S9 C5 S7 179.5(4) . . . . ?
C4 S8 C6 S10 -179.1(4) . . . . ?
C4 S8 C6 S9 -1.3(4) . . . . ?
C5 S9 C6 S10 179.6(4) . . . . ?
C5 S9 C6 S8 1.7(4) . . . . ?
C9 S13 C7 S11 179.0(4) . . . . ?
C9 S13 C7 S12 -0.3(4) . . . . ?
C8 S12 C7 S11 -178.5(4) . . . . ?
C8 S12 C7 S13 0.8(4) . . . . ?
Ni2 S14 C8 C9 1.4(6) . . . . ?
Ni2 S14 C8 S12 -179.1(3) . . . . ?
C7 S12 C8 C9 -1.2(5) . . . . ?
C7 S12 C8 S14 179.2(4) . . . . ?
S14 C8 C9 S15 -2.3(8) . . . . ?
S12 C8 C9 S15 178.1(3) . . . . ?
S14 C8 C9 S13 -179.3(3) . . . . ?
S12 C8 C9 S13 1.1(7) . . . . ?
Ni2 S15 C9 C8 1.8(6) . . . . ?
Ni2 S15 C9 S13 178.5(3) . . . . ?
C7 S13 C9 C8 -0.5(5) . . . . ?
C7 S13 C9 S15 -177.4(4) . . . . ?
Ni2 S16 C10 C11 -3.1(6) . . . . ?
Ni2 S16 C10 S18 -179.2(3) . . . . ?
C12 S18 C10 C11 0.8(5) . . . . ?
C12 S18 C10 S16 177.0(4) . . . . ?
S16 C10 C11 S17 4.4(8) . . . . ?
S18 C10 C11 S17 -179.1(3) . . . . ?
S16 C10 C11 S19 -178.4(3) . . . . ?
S18 C10 C11 S19 -1.9(7) . . . . ?
Ni2 S17 C11 C10 -3.2(6) . . . . ?
Ni2 S17 C11 S19 179.9(3) . . . . ?
C12 S19 C11 C10 2.1(6) . . . . ?
C12 S19 C11 S17 179.2(4) . . . . ?
C11 S19 C12 S20 -179.5(4) . . . . ?
C11 S19 C12 S18 -1.5(4) . . . . ?
C10 S18 C12 S20 178.7(4) . . . . ?
C10 S18 C12 S19 0.7(4) . . . . ?
C15 S23 C13 S21 178.4(4) . . . . ?
C15 S23 C13 S22 1.1(4) . . . . ?
C14 S22 C13 S21 -178.3(4) . . . . ?
C14 S22 C13 S23 -0.9(4) . . . . ?
Ni3 S24 C14 C15 0.9(5) . . . . ?
Ni3 S24 C14 S22 -178.7(3) . . . . ?
C13 S22 C14 C15 0.3(5) . . . . ?
C13 S22 C14 S24 180.0(4) . . . . ?
S24 C14 C15 S25 -1.0(7) . . . . ?
S22 C14 C15 S25 178.7(3) . . . . ?
S24 C14 C15 S23 -179.3(3) . . . . ?
S22 C14 C15 S23 0.4(6) . . . . ?
Ni3 S25 C15 C14 0.5(6) . . . . ?
Ni3 S25 C15 S23 178.6(3) . . . . ?
C13 S23 C15 C14 -0.9(5) . . . . ?
C13 S23 C15 S25 -179.1(4) . . . . ?
Ni3 S26 C16 C17 -0.5(6) . . . . ?
Ni3 S26 C16 S28 -179.5(3) . . . . ?
C18 S28 C16 C17 2.4(6) . . . . ?
C18 S28 C16 S26 -178.5(4) . . . . ?
S26 C16 C17 S27 0.2(8) . . . . ?
S28 C16 C17 S27 179.2(3) . . . . ?
S26 C16 C17 S29 179.1(3) . . . . ?
S28 C16 C17 S29 -1.8(7) . . . . ?
Ni3 S27 C17 C16 0.3(6) . . . . ?
Ni3 S27 C17 S29 -178.6(3) . . . . ?
C18 S29 C17 C16 0.2(6) . . . . ?
C18 S29 C17 S27 179.2(4) . . . . ?
C16 S28 C18 S30 179.3(4) . . . . ?
C16 S28 C18 S29 -2.2(4) . . . . ?
C17 S29 C18 S30 180.0(4) . . . . ?
C17 S29 C18 S28 1.4(4) . . . . ?
C21 S33 C19 S31 -179.1(4) . . . . ?
C21 S33 C19 S32 1.9(4) . . . . ?
C20 S32 C19 S31 179.8(4) . . . . ?
C20 S32 C19 S33 -1.2(4) . . . . ?
Ni4 S34 C20 C21 2.1(6) . . . . ?
Ni4 S34 C20 S32 -179.6(3) . . . . ?
C19 S32 C20 C21 -0.1(5) . . . . ?
C19 S32 C20 S34 -178.6(4) . . . . ?
S34 C20 C21 S35 -4.4(8) . . . . ?
S32 C20 C21 S35 177.1(3) . . . . ?
S34 C20 C21 S33 180.0(3) . . . . ?
S32 C20 C21 S33 1.5(7) . . . . ?
Ni4 S35 C21 C20 4.1(6) . . . . ?
Ni4 S35 C21 S33 179.3(4) . . . . ?
C19 S33 C21 C20 -2.0(5) . . . . ?
C19 S33 C21 S35 -177.4(4) . . . . ?
Ni4 S36 C22 C23 -3.2(6) . . . . ?
Ni4 S36 C22 S38 -179.1(4) . . . . ?
C24 S38 C22 C23 2.4(5) . . . . ?
C24 S38 C22 S36 178.5(4) . . . . ?
S36 C22 C23 S37 3.5(8) . . . . ?
S38 C22 C23 S37 179.7(3) . . . . ?
S36 C22 C23 S39 -178.4(3) . . . . ?
S38 C22 C23 S39 -2.2(7) . . . . ?
Ni4 S37 C23 C22 -1.6(6) . . . . ?
Ni4 S37 C23 S39 -179.6(3) . . . . ?
C24 S39 C23 C22 0.8(5) . . . . ?
C24 S39 C23 S37 178.9(4) . . . . ?
C22 S38 C24 S40 179.5(4) . . . . ?
C22 S38 C24 S39 -1.8(4) . . . . ?
C23 S39 C24 S40 179.6(4) . . . . ?
C23 S39 C24 S38 0.9(4) . . . . ?
C26 S42 C25 S41 179.7(4) . . . . ?
C26 S42 C25 S43 -0.3(4) . . . . ?
C27 S43 C25 S41 -178.9(4) . . . . ?
C27 S43 C25 S42 1.2(4) . . . . ?
Ni5 S44 C26 C27 2.0(5) . . . . ?
Ni5 S44 C26 S42 179.5(3) . . . . ?
C25 S42 C26 C27 -1.0(5) . . . . ?
C25 S42 C26 S44 -178.6(4) . . . . ?
S44 C26 C27 S45 -3.4(7) . . . . ?
S42 C26 C27 S45 178.9(3) . . . . ?
S44 C26 C27 S43 179.6(3) . . . . ?
S42 C26 C27 S43 2.0(6) . . . . ?
Ni5 S45 C27 C26 2.8(5) . . . . ?
Ni5 S45 C27 S43 179.4(3) . . . . ?
C25 S43 C27 C26 -1.9(5) . . . . ?
C25 S43 C27 S45 -178.6(4) . . . . ?
Ni5 S46 C28 C29 -1.7(6) . . . . ?
Ni5 S46 C28 S48 -179.5(4) . . . . ?
C30 S48 C28 C29 3.2(6) . . . . ?
C30 S48 C28 S46 -178.9(4) . . . . ?
S46 C28 C29 S47 0.3(8) . . . . ?
S48 C28 C29 S47 178.3(3) . . . . ?
S46 C28 C29 S49 180.0(3) . . . . ?
S48 C28 C29 S49 -2.1(7) . . . . ?
Ni5 S47 C29 C28 1.3(6) . . . . ?
Ni5 S47 C29 S49 -178.4(3) . . . . ?
C30 S49 C29 C28 -0.2(5) . . . . ?
C30 S49 C29 S47 179.5(4) . . . . ?
C28 S48 C30 S50 178.3(5) . . . . ?
C28 S48 C30 S49 -3.3(4) . . . . ?
C29 S49 C30 S50 -179.2(4) . . . . ?
C29 S49 C30 S48 2.4(4) . . . . ?
C32 S52 C31 S51 179.4(4) . . . . ?
C32 S52 C31 S53 0.3(4) . . . . ?
C33 S53 C31 S51 -178.1(4) . . . . ?
C33 S53 C31 S52 1.0(4) . . . . ?
Ni6 S54 C32 C33 1.8(6) . . . . ?
Ni6 S54 C32 S52 178.4(3) . . . . ?
C31 S52 C32 C33 -2.0(5) . . . . ?
C31 S52 C32 S54 -178.8(4) . . . . ?
S54 C32 C33 S55 -4.2(8) . . . . ?
S52 C32 C33 S55 178.9(3) . . . . ?
S54 C32 C33 S53 179.9(3) . . . . ?
S52 C32 C33 S53 3.1(7) . . . . ?
Ni6 S55 C33 C32 4.2(5) . . . . ?
Ni6 S55 C33 S53 179.7(3) . . . . ?
C31 S53 C33 C32 -2.5(5) . . . . ?
C31 S53 C33 S55 -178.1(4) . . . . ?
Ni6 S56 C34 C35 -2.4(6) . . . . ?
Ni6 S56 C34 S58 178.3(4) . . . . ?
C36 S58 C34 C35 1.8(6) . . . . ?
C36 S58 C34 S56 -178.8(4) . . . . ?
S56 C34 C35 S57 0.7(8) . . . . ?
S58 C34 C35 S57 -179.9(3) . . . . ?
S56 C34 C35 S59 -179.5(3) . . . . ?
S58 C34 C35 S59 -0.1(7) . . . . ?
Ni6 S57 C35 C34 1.4(6) . . . . ?
Ni6 S57 C35 S59 -178.4(3) . . . . ?
C36 S59 C35 C34 -1.7(5) . . . . ?
C36 S59 C35 S57 178.1(4) . . . . ?
C34 S58 C36 S60 177.4(4) . . . . ?
C34 S58 C36 S59 -3.0(4) . . . . ?
C35 S59 C36 S60 -177.5(4) . . . . ?
C35 S59 C36 S58 2.8(4) . . . . ?
C41 N1 C37 C38 3.1(13) . . . . ?
C48 N1 C37 C38 179.9(7) . . . . ?
N1 C37 C38 C39 -3.0(13) . . . . ?
C37 C38 C39 C40 4.3(14) . . . . ?
C38 C39 C40 C41 -5.6(14) . . . . ?
C37 N1 C41 C40 -4.2(12) . . . . ?
C48 N1 C41 C40 179.0(7) . . . . ?
C37 N1 C41 C42 174.7(7) . . . . ?
C48 N1 C41 C42 -2.0(10) . . . . ?
C39 C40 C41 N1 5.3(12) . . . . ?
C39 C40 C41 C42 -173.6(8) . . . . ?
C46 N2 C42 C43 0.3(11) . . . . ?
C47 N2 C42 C43 176.9(8) . . . . ?
C46 N2 C42 C41 175.8(6) . . . . ?
C47 N2 C42 C41 -7.5(10) . . . . ?
N1 C41 C42 C43 -156.6(7) . . . . ?
C40 C41 C42 C43 22.3(11) . . . . ?
N1 C41 C42 N2 27.8(10) . . . . ?
C40 C41 C42 N2 -153.3(7) . . . . ?
N2 C42 C43 C44 -1.1(13) . . . . ?
C41 C42 C43 C44 -176.3(7) . . . . ?
C42 C43 C44 C45 3.7(15) . . . . ?
C43 C44 C45 C46 -5.4(17) . . . . ?
C44 C45 C46 N2 5.0(18) . . . . ?
C42 N2 C46 C45 -2.3(13) . . . . ?
C47 N2 C46 C45 -178.9(10) . . . . ?
C46 N2 C47 C48 141.7(7) . . . . ?
C42 N2 C47 C48 -34.6(11) . . . . ?
C37 N1 C48 C47 142.4(8) . . . . ?
C41 N1 C48 C47 -40.7(10) . . . . ?
N2 C47 C48 N1 57.3(10) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Ni(dmit)2]6(CH3CN)3
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       Photoconductivity
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_180111
_database_code_depnum_ccdc_archive 'CCDC 1816550'
loop_
_audit_author_name
_audit_author_address
'Toshio Naito'
;Ehime University
Japan
;
_audit_update_record             
;
2019-01-04 deposited with the CCDC.	2019-06-19 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C54 H21 N5 Ni6 S60'
_chemical_formula_moiety         'C54 H21 N5 Ni6 S60'
_chemical_formula_weight         3015.59
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.2763(2)
_cell_length_b                   18.8083(3)
_cell_length_c                   19.8878(4)
_cell_angle_alpha                94.427(7)
_cell_angle_beta                 99.435(7)
_cell_angle_gamma                91.988(7)
_cell_volume                     4878.61(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38698
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      68.34
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.562
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.166
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3016.00
_exptl_absorpt_coefficient_mu    13.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.042
_exptl_absorpt_correction_T_max  0.104

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            55249
_diffrn_reflns_av_unetI/netI     0.1525
_diffrn_reflns_av_R_equivalents  0.1525
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         3.127
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             17410
_reflns_number_gt                11196
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1515
_refine_ls_wR_factor_gt          0.1368
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17410
_refine_ls_number_parameters     1129
_refine_ls_goodness_of_fit_ref   0.659
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1151P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.81
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni -3.0029 0.5091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.12982(4) 0.62931(3) 0.01547(3) 0.01045(16) Uani 1 1 d . . . . .
Ni2 Ni 0.37479(5) 0.54515(3) 0.00854(3) 0.01070(16) Uani 1 1 d . . . . .
Ni3 Ni 0.10536(5) 0.28683(3) -0.03941(3) 0.01085(16) Uani 1 1 d . . . . .
Ni4 Ni 0.42612(5) 0.23150(3) 0.11221(3) 0.00981(16) Uani 1 1 d . . . . .
Ni5 Ni 0.60527(5) 0.11193(3) -0.06151(3) 0.00918(16) Uani 1 1 d . . . . .
Ni6 Ni -0.15429(5) 0.02758(3) -0.06890(3) 0.00966(16) Uani 1 1 d . . . . .
S1 S 0.28142(8) 0.69014(5) 0.37621(4) 0.0213(2) Uani 1 1 d . . . . .
S2 S 0.23533(8) 0.74482(5) 0.23830(4) 0.0122(2) Uani 1 1 d . . . . .
S3 S 0.21608(8) 0.59188(5) 0.25117(4) 0.0131(2) Uani 1 1 d . . . . .
S4 S 0.17218(8) 0.72406(5) 0.08462(4) 0.0122(2) Uani 1 1 d . . . . .
S5 S 0.14931(8) 0.56006(4) 0.09879(4) 0.0123(2) Uani 1 1 d . . . . .
S6 S 0.11383(8) 0.69867(4) -0.06791(4) 0.0110(2) Uani 1 1 d . . . . .
S7 S 0.08611(8) 0.53414(4) -0.05295(4) 0.0113(2) Uani 1 1 d . . . . .
S8 S 0.04607(8) 0.66542(4) -0.22076(4) 0.0117(2) Uani 1 1 d . . . . .
S9 S 0.02756(8) 0.51328(5) -0.20722(4) 0.0119(2) Uani 1 1 d . . . . .
S10 S -0.01610(8) 0.56689(5) -0.34593(4) 0.0208(2) Uani 1 1 d . . . . .
S11 S 0.52791(8) 0.60749(5) 0.36875(4) 0.0210(2) Uani 1 1 d . . . . .
S12 S 0.48188(8) 0.66105(4) 0.23067(4) 0.0126(2) Uani 1 1 d . . . . .
S13 S 0.46281(8) 0.50829(5) 0.24379(4) 0.0126(2) Uani 1 1 d . . . . .
S14 S 0.42038(8) 0.64015(4) 0.07633(4) 0.0115(2) Uani 1 1 d . . . . .
S15 S 0.39463(8) 0.47643(4) 0.09104(4) 0.0124(2) Uani 1 1 d . . . . .
S16 S 0.35090(8) 0.61426(4) -0.07397(4) 0.0112(2) Uani 1 1 d . . . . .
S17 S 0.33522(8) 0.44962(4) -0.06021(4) 0.0122(2) Uani 1 1 d . . . . .
S18 S 0.28984(7) 0.58217(4) -0.22653(4) 0.0116(2) Uani 1 1 d . . . . .
S19 S 0.27643(8) 0.42907(5) -0.21415(4) 0.0125(2) Uani 1 1 d . . . . .
S20 S 0.23666(8) 0.48331(5) -0.35233(4) 0.0197(2) Uani 1 1 d . . . . .
S21 S 0.26574(8) 0.35117(5) 0.31900(4) 0.0188(2) Uani 1 1 d . . . . .
S22 S 0.21531(8) 0.40442(5) 0.18119(4) 0.0125(2) Uani 1 1 d . . . . .
S23 S 0.19552(8) 0.25184(5) 0.19547(4) 0.0122(2) Uani 1 1 d . . . . .
S24 S 0.14735(8) 0.38240(4) 0.02778(4) 0.0115(2) Uani 1 1 d . . . . .
S25 S 0.12549(8) 0.21923(4) 0.04396(4) 0.0125(2) Uani 1 1 d . . . . .
S26 S 0.08897(8) 0.35186(4) -0.12563(4) 0.0115(2) Uani 1 1 d . . . . .
S27 S 0.06527(8) 0.18907(4) -0.10326(4) 0.0123(2) Uani 1 1 d . . . . .
S28 S 0.01907(8) 0.31056(5) -0.27737(4) 0.0144(2) Uani 1 1 d . . . . .
S29 S -0.00085(8) 0.15990(5) -0.25535(4) 0.0135(2) Uani 1 1 d . . . . .
S30 S -0.05917(9) 0.20371(5) -0.39540(4) 0.0234(3) Uani 1 1 d . . . . .
S31 S 0.54470(9) 0.31012(5) 0.47207(4) 0.0233(3) Uani 1 1 d . . . . .
S32 S 0.53481(8) 0.35314(5) 0.33092(4) 0.0145(2) Uani 1 1 d . . . . .
S33 S 0.49038(8) 0.20445(5) 0.35025(4) 0.0150(2) Uani 1 1 d . . . . .
S34 S 0.47267(7) 0.32755(4) 0.17749(4) 0.0111(2) Uani 1 1 d . . . . .
S35 S 0.44105(7) 0.16519(4) 0.19699(4) 0.0106(2) Uani 1 1 d . . . . .
S36 S 0.40387(8) 0.29844(4) 0.02880(4) 0.0113(2) Uani 1 1 d . . . . .
S37 S 0.38459(7) 0.13600(4) 0.04532(4) 0.0105(2) Uani 1 1 d . . . . .
S38 S 0.33853(8) 0.26506(5) -0.12303(4) 0.0129(2) Uani 1 1 d . . . . .
S39 S 0.31974(8) 0.11215(5) -0.10752(4) 0.0127(2) Uani 1 1 d . . . . .
S40 S 0.27108(8) 0.16458(5) -0.24598(4) 0.0191(2) Uani 1 1 d . . . . .
S41 S 0.74007(8) 0.17605(5) 0.29931(4) 0.0175(2) Uani 1 1 d . . . . .
S42 S 0.70564(8) 0.22966(5) 0.16003(4) 0.0115(2) Uani 1 1 d . . . . .
S43 S 0.68247(8) 0.07752(5) 0.17455(4) 0.0114(2) Uani 1 1 d . . . . .
S44 S 0.64928(7) 0.20700(4) 0.00596(4) 0.0103(2) Uani 1 1 d . . . . .
S45 S 0.62292(7) 0.04375(4) 0.02176(4) 0.0106(2) Uani 1 1 d . . . . .
S46 S 0.58682(8) 0.18100(4) -0.14454(4) 0.0110(2) Uani 1 1 d . . . . .
S47 S 0.55547(8) 0.01721(4) -0.12843(4) 0.0107(2) Uani 1 1 d . . . . .
S48 S 0.51450(8) 0.14777(5) -0.29668(4) 0.0139(2) Uani 1 1 d . . . . .
S49 S 0.48269(8) -0.00337(5) -0.28147(4) 0.0146(2) Uani 1 1 d . . . . .
S50 S 0.43067(9) 0.04953(5) -0.41923(5) 0.0258(3) Uani 1 1 d . . . . .
S51 S -0.00797(8) 0.08940(5) 0.29145(4) 0.0202(2) Uani 1 1 d . . . . .
S52 S -0.05110(8) 0.14438(5) 0.15301(4) 0.0125(2) Uani 1 1 d . . . . .
S53 S -0.07353(8) -0.00798(5) 0.16649(4) 0.0125(2) Uani 1 1 d . . . . .
S54 S -0.11160(7) 0.12295(4) -0.00146(4) 0.0107(2) Uani 1 1 d . . . . .
S55 S -0.13836(8) -0.04005(4) 0.01426(4) 0.0115(2) Uani 1 1 d . . . . .
S56 S -0.17304(8) 0.09327(4) -0.15469(4) 0.0115(2) Uani 1 1 d . . . . .
S57 S -0.19491(8) -0.06991(4) -0.13315(4) 0.0112(2) Uani 1 1 d . . . . .
S58 S -0.24162(8) 0.05301(5) -0.30653(4) 0.0160(2) Uani 1 1 d . . . . .
S59 S -0.26372(8) -0.09726(5) -0.28553(4) 0.0134(2) Uani 1 1 d . . . . .
S60 S -0.32050(9) -0.05272(5) -0.42516(5) 0.0281(3) Uani 1 1 d . . . . .
N1 N 0.1590(3) 0.25559(15) 0.46707(16) 0.0197(8) Uani 1 1 d . . . . .
N2 N -0.0440(3) 0.29729(15) 0.45211(14) 0.0158(7) Uani 1 1 d . . . . .
N3 N 0.0867(4) 0.1008(2) 0.4886(3) 0.0694(16) Uani 1 1 d . . . . .
N4 N 0.2176(3) 0.42451(18) 0.48208(17) 0.0355(10) Uani 1 1 d . . . . .
N5 N 0.2184(3) 0.82204(19) -0.46007(16) 0.0346(10) Uani 1 1 d . . . . .
C1 C 0.2461(3) 0.67639(18) 0.29309(17) 0.0128(8) Uani 1 1 d . . . . .
C2 C 0.1958(3) 0.69151(18) 0.16164(17) 0.0109(8) Uani 1 1 d . . . . .
C3 C 0.1880(3) 0.61785(18) 0.16868(17) 0.0109(8) Uani 1 1 d . . . . .
C4 C 0.0740(3) 0.63954(17) -0.13754(16) 0.0078(8) Uani 1 1 d . . . . .
C5 C 0.0652(3) 0.56697(17) -0.13110(17) 0.0088(8) Uani 1 1 d . . . . .
C6 C 0.0181(3) 0.58090(18) -0.26214(17) 0.0115(8) Uani 1 1 d . . . . .
C7 C 0.4927(3) 0.59308(17) 0.28544(16) 0.0108(8) Uani 1 1 d . . . . .
C8 C 0.4436(3) 0.60732(17) 0.15442(16) 0.0088(8) Uani 1 1 d . . . . .
C9 C 0.4342(3) 0.53434(18) 0.16104(16) 0.0095(8) Uani 1 1 d . . . . .
C10 C 0.3169(3) 0.55611(18) -0.14398(16) 0.0098(8) Uani 1 1 d . . . . .
C11 C 0.3111(3) 0.48267(18) -0.13779(17) 0.0094(8) Uani 1 1 d . . . . .
C12 C 0.2660(3) 0.49745(17) -0.26869(17) 0.0109(8) Uani 1 1 d . . . . .
C13 C 0.2275(3) 0.33651(18) 0.23586(16) 0.0112(8) Uani 1 1 d . . . . .
C14 C 0.1736(3) 0.35025(18) 0.10554(16) 0.0086(8) Uani 1 1 d . . . . .
C15 C 0.1648(3) 0.27767(18) 0.11309(17) 0.0106(8) Uani 1 1 d . . . . .
C16 C 0.0506(3) 0.28950(18) -0.19269(17) 0.0103(8) Uani 1 1 d . . . . .
C17 C 0.0413(3) 0.21788(17) -0.18291(16) 0.0095(8) Uani 1 1 d . . . . .
C18 C -0.0149(3) 0.22381(18) -0.31378(17) 0.0139(8) Uani 1 1 d . . . . .
C19 C 0.5249(3) 0.28971(18) 0.38858(17) 0.0129(8) Uani 1 1 d . . . . .
C20 C 0.4933(3) 0.29768(18) 0.25662(17) 0.0116(8) Uani 1 1 d . . . . .
C21 C 0.4769(3) 0.22577(17) 0.26566(16) 0.0100(8) Uani 1 1 d . . . . .
C22 C 0.3671(3) 0.23970(18) -0.04038(17) 0.0099(8) Uani 1 1 d . . . . .
C23 C 0.3588(3) 0.16689(18) -0.03263(16) 0.0081(8) Uani 1 1 d . . . . .
C24 C 0.3081(3) 0.17943(18) -0.16312(17) 0.0121(8) Uani 1 1 d . . . . .
C25 C 0.7111(3) 0.16238(18) 0.21523(17) 0.0110(8) Uani 1 1 d . . . . .
C26 C 0.6699(3) 0.17542(17) 0.08425(16) 0.0073(8) Uani 1 1 d . . . . .
C27 C 0.6597(3) 0.10269(18) 0.09142(16) 0.0084(8) Uani 1 1 d . . . . .
C28 C 0.5443(3) 0.12224(17) -0.21390(17) 0.0100(8) Uani 1 1 d . . . . .
C29 C 0.5307(3) 0.04977(17) -0.20650(17) 0.0104(8) Uani 1 1 d . . . . .
C30 C 0.4734(3) 0.06400(18) -0.33672(16) 0.0134(8) Uani 1 1 d . . . . .
C31 C -0.0428(3) 0.07643(18) 0.20763(16) 0.0113(8) Uani 1 1 d . . . . .
C32 C -0.0903(3) 0.09066(17) 0.07671(16) 0.0081(8) Uani 1 1 d . . . . .
C33 C -0.1008(3) 0.01863(18) 0.08439(16) 0.0089(8) Uani 1 1 d . . . . .
C34 C -0.2122(3) 0.03181(17) -0.22214(17) 0.0109(8) Uani 1 1 d . . . . .
C35 C -0.2209(3) -0.04061(17) -0.21234(17) 0.0108(8) Uani 1 1 d . . . . .
C36 C -0.2767(3) -0.03309(18) -0.34348(17) 0.0132(8) Uani 1 1 d . . . . .
C37 C 0.2504(3) 0.2264(2) 0.4754(2) 0.0286(11) Uani 1 1 d . . . . .
H37 H 0.273363 0.202944 0.437044 0.034 Uiso 1 1 calc R U . . .
C38 C 0.3115(3) 0.2298(2) 0.5385(2) 0.0331(11) Uani 1 1 d . . . . .
H38 H 0.376570 0.209558 0.543935 0.040 Uiso 1 1 calc R U . . .
C39 C 0.2765(3) 0.2633(2) 0.5940(2) 0.0281(11) Uani 1 1 d . . . . .
H39 H 0.316801 0.265326 0.638232 0.034 Uiso 1 1 calc R U . . .
C40 C 0.1831(3) 0.29362(19) 0.58477(19) 0.0218(9) Uani 1 1 d . . . . .
H40 H 0.159046 0.316739 0.622846 0.026 Uiso 1 1 calc R U . . .
C41 C 0.1236(3) 0.29076(18) 0.52031(18) 0.0168(9) Uani 1 1 d . . . . .
C42 C 0.0256(3) 0.32410(17) 0.50652(17) 0.0142(9) Uani 1 1 d . . . . .
C43 C 0.0010(3) 0.38222(18) 0.54672(18) 0.0191(9) Uani 1 1 d . . . . .
H43 H 0.049656 0.402972 0.584117 0.023 Uiso 1 1 calc R U . . .
C44 C -0.0938(3) 0.4098(2) 0.5324(2) 0.0236(10) Uani 1 1 d . . . . .
H44 H -0.111158 0.449212 0.560468 0.028 Uiso 1 1 calc R U . . .
C45 C -0.1638(3) 0.38060(19) 0.4777(2) 0.0238(10) Uani 1 1 d . . . . .
H45 H -0.229758 0.399200 0.467787 0.029 Uiso 1 1 calc R U . . .
C46 C -0.1367(3) 0.32380(19) 0.43732(19) 0.0214(10) Uani 1 1 d . . . . .
H46 H -0.183824 0.303448 0.398935 0.026 Uiso 1 1 calc R U . . .
C47 C -0.0160(3) 0.23580(19) 0.40902(19) 0.0231(10) Uani 1 1 d . . . . .
H47A H -0.061992 0.230924 0.364226 0.028 Uiso 1 1 calc R U . . .
H47B H -0.022871 0.191219 0.431646 0.028 Uiso 1 1 calc R U . . .
C48 C 0.0923(3) 0.2484(2) 0.39902(19) 0.0251(10) Uani 1 1 d . . . . .
H48A H 0.112969 0.207962 0.370306 0.030 Uiso 1 1 calc R U . . .
H48B H 0.098761 0.292517 0.375572 0.030 Uiso 1 1 calc R U . . .
C49 C 0.1413(5) 0.0148(3) 0.5847(3) 0.088(2) Uani 1 1 d . . . . .
H49A H 0.200715 0.036381 0.616386 0.106 Uiso 1 1 calc R U . . .
H49B H 0.159408 -0.030710 0.563390 0.106 Uiso 1 1 calc R U . . .
H49C H 0.084926 0.006358 0.609740 0.106 Uiso 1 1 calc R U . . .
C50 C 0.1093(4) 0.0636(3) 0.5309(3) 0.0591(17) Uani 1 1 d . . . . .
C51 C 0.3683(4) 0.4919(2) 0.4442(3) 0.0535(15) Uani 1 1 d . . . . .
H51A H 0.423967 0.459681 0.440795 0.064 Uiso 1 1 calc R U . . .
H51B H 0.392821 0.532348 0.477683 0.064 Uiso 1 1 calc R U . . .
H51C H 0.344899 0.509547 0.399484 0.064 Uiso 1 1 calc R U . . .
C52 C 0.2840(4) 0.4537(2) 0.46610(19) 0.0251(10) Uani 1 1 d . . . . .
C53 C 0.3649(3) 0.86713(19) -0.51862(19) 0.0319(12) Uani 1 1 d . . . . .
H53A H 0.429237 0.871289 -0.486055 0.038 Uiso 1 1 calc R U . . .
H53B H 0.348847 0.914059 -0.534634 0.038 Uiso 1 1 calc R U . . .
H53C H 0.371904 0.833671 -0.557689 0.038 Uiso 1 1 calc R U . . .
C54 C 0.2837(4) 0.8411(2) -0.48542(19) 0.0272(11) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.1637(10) . ?
Ni1 S7 2.1646(10) . ?
Ni1 S5 2.1738(10) . ?
Ni1 S6 2.1758(10) . ?
Ni2 S15 2.1545(10) . ?
Ni2 S14 2.1592(10) . ?
Ni2 S16 2.1609(10) . ?
Ni2 S17 2.1665(10) . ?
Ni3 S25 2.1541(10) . ?
Ni3 S27 2.1511(10) . ?
Ni3 S24 2.1546(10) . ?
Ni3 S26 2.1688(10) . ?
Ni4 S37 2.1499(10) . ?
Ni4 S36 2.1475(10) . ?
Ni4 S34 2.1513(10) . ?
Ni4 S35 2.1610(10) . ?
Ni5 S44 2.1540(10) . ?
Ni5 S47 2.1554(10) . ?
Ni5 S45 2.1595(10) . ?
Ni5 S46 2.1668(10) . ?
Ni6 S55 2.1510(10) . ?
Ni6 S54 2.1556(10) . ?
Ni6 S57 2.1516(10) . ?
Ni6 S56 2.1695(10) . ?
S1 C1 1.640(3) . ?
S2 C1 1.744(3) . ?
S2 C2 1.752(3) . ?
S3 C3 1.733(3) . ?
S3 C1 1.739(3) . ?
S4 C2 1.679(3) . ?
S5 C3 1.694(3) . ?
S6 C4 1.707(3) . ?
S7 C5 1.701(3) . ?
S8 C6 1.732(4) . ?
S8 C4 1.746(3) . ?
S9 C6 1.734(4) . ?
S9 C5 1.744(3) . ?
S10 C6 1.652(3) . ?
S11 C7 1.645(3) . ?
S12 C7 1.737(3) . ?
S12 C8 1.748(3) . ?
S13 C7 1.741(3) . ?
S13 C9 1.739(3) . ?
S14 C8 1.701(3) . ?
S15 C9 1.699(3) . ?
S16 C10 1.692(3) . ?
S17 C11 1.694(3) . ?
S18 C12 1.736(3) . ?
S18 C10 1.734(3) . ?
S19 C12 1.740(3) . ?
S19 C11 1.743(3) . ?
S20 C12 1.643(3) . ?
S21 C13 1.647(3) . ?
S22 C13 1.735(3) . ?
S22 C14 1.749(3) . ?
S23 C13 1.734(3) . ?
S23 C15 1.733(3) . ?
S24 C14 1.691(3) . ?
S25 C15 1.692(3) . ?
S26 C16 1.705(3) . ?
S27 C17 1.698(3) . ?
S28 C18 1.746(4) . ?
S28 C16 1.747(3) . ?
S29 C18 1.729(3) . ?
S29 C17 1.740(3) . ?
S30 C18 1.643(3) . ?
S31 C19 1.651(3) . ?
S32 C19 1.734(3) . ?
S32 C20 1.741(3) . ?
S33 C19 1.735(3) . ?
S33 C21 1.742(3) . ?
S34 C20 1.695(3) . ?
S35 C21 1.702(3) . ?
S36 C22 1.691(3) . ?
S37 C23 1.684(3) . ?
S38 C22 1.733(3) . ?
S38 C24 1.745(3) . ?
S39 C24 1.738(3) . ?
S39 C23 1.738(3) . ?
S40 C24 1.640(3) . ?
S41 C25 1.651(3) . ?
S42 C25 1.734(3) . ?
S42 C26 1.741(3) . ?
S43 C25 1.733(3) . ?
S43 C27 1.737(3) . ?
S44 C26 1.693(3) . ?
S45 C27 1.700(3) . ?
S46 C28 1.706(3) . ?
S47 C29 1.699(3) . ?
S48 C30 1.738(3) . ?
S48 C28 1.738(3) . ?
S49 C30 1.735(3) . ?
S49 C29 1.744(3) . ?
S50 C30 1.644(3) . ?
S51 C31 1.652(3) . ?
S52 C31 1.735(3) . ?
S52 C32 1.750(3) . ?
S53 C31 1.732(3) . ?
S53 C33 1.730(3) . ?
S54 C32 1.697(3) . ?
S55 C33 1.705(3) . ?
S56 C34 1.702(3) . ?
S57 C35 1.695(3) . ?
S58 C36 1.741(3) . ?
S58 C34 1.740(3) . ?
S59 C36 1.726(3) . ?
S59 C35 1.739(3) . ?
S60 C36 1.642(3) . ?
N1 C37 1.341(5) . ?
N1 C41 1.362(4) . ?
N1 C48 1.485(5) . ?
N2 C46 1.340(4) . ?
N2 C42 1.355(4) . ?
N2 C47 1.480(4) . ?
N3 C50 1.145(6) . ?
N4 C52 1.124(5) . ?
N5 C54 1.133(5) . ?
C2 C3 1.405(4) . ?
C4 C5 1.383(4) . ?
C8 C9 1.392(4) . ?
C10 C11 1.397(4) . ?
C14 C15 1.388(4) . ?
C16 C17 1.380(4) . ?
C20 C21 1.393(4) . ?
C22 C23 1.392(4) . ?
C26 C27 1.390(4) . ?
C28 C29 1.391(4) . ?
C32 C33 1.380(4) . ?
C34 C35 1.394(4) . ?
C37 C38 1.373(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.458(5) . ?
C42 C43 1.384(5) . ?
C43 C44 1.374(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.496(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.481(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C52 1.453(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 C54 1.444(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

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 S7 179.31(4) . . ?
S4 Ni1 S5 92.29(4) . . ?
S7 Ni1 S5 87.27(4) . . ?
S4 Ni1 S6 87.53(4) . . ?
S7 Ni1 S6 92.91(4) . . ?
S5 Ni1 S6 178.77(4) . . ?
S15 Ni2 S14 92.95(4) . . ?
S15 Ni2 S16 178.56(5) . . ?
S14 Ni2 S16 87.11(4) . . ?
S15 Ni2 S17 87.24(4) . . ?
S14 Ni2 S17 177.74(5) . . ?
S16 Ni2 S17 92.75(4) . . ?
S25 Ni3 S27 85.11(4) . . ?
S25 Ni3 S24 92.74(4) . . ?
S27 Ni3 S24 177.83(4) . . ?
S25 Ni3 S26 177.55(4) . . ?
S27 Ni3 S26 93.25(4) . . ?
S24 Ni3 S26 88.87(4) . . ?
S37 Ni4 S36 92.49(4) . . ?
S37 Ni4 S34 177.89(5) . . ?
S36 Ni4 S34 86.70(4) . . ?
S37 Ni4 S35 87.81(4) . . ?
S36 Ni4 S35 177.20(5) . . ?
S34 Ni4 S35 93.09(4) . . ?
S44 Ni5 S47 177.88(5) . . ?
S44 Ni5 S45 92.81(4) . . ?
S47 Ni5 S45 87.08(4) . . ?
S44 Ni5 S46 86.83(4) . . ?
S47 Ni5 S46 93.26(4) . . ?
S45 Ni5 S46 179.49(4) . . ?
S55 Ni6 S54 92.83(4) . . ?
S55 Ni6 S57 85.12(4) . . ?
S54 Ni6 S57 177.89(4) . . ?
S55 Ni6 S56 178.31(4) . . ?
S54 Ni6 S56 88.78(4) . . ?
S57 Ni6 S56 93.27(4) . . ?
C1 S2 C2 97.56(16) . . ?
C3 S3 C1 97.59(16) . . ?
C2 S4 Ni1 103.16(12) . . ?
C3 S5 Ni1 103.12(12) . . ?
C4 S6 Ni1 102.10(12) . . ?
C5 S7 Ni1 102.65(12) . . ?
C6 S8 C4 97.38(16) . . ?
C6 S9 C5 97.46(16) . . ?
C7 S12 C8 97.35(16) . . ?
C7 S13 C9 97.36(16) . . ?
C8 S14 Ni2 102.56(12) . . ?
C9 S15 Ni2 103.07(12) . . ?
C10 S16 Ni2 102.99(12) . . ?
C11 S17 Ni2 102.57(12) . . ?
C12 S18 C10 97.44(16) . . ?
C12 S19 C11 97.21(16) . . ?
C13 S22 C14 96.96(16) . . ?
C13 S23 C15 96.91(16) . . ?
C14 S24 Ni3 102.58(12) . . ?
C15 S25 Ni3 103.11(12) . . ?
C16 S26 Ni3 101.80(12) . . ?
C17 S27 Ni3 102.63(12) . . ?
C18 S28 C16 97.16(16) . . ?
C18 S29 C17 97.04(16) . . ?
C19 S32 C20 97.18(16) . . ?
C19 S33 C21 97.31(16) . . ?
C20 S34 Ni4 102.86(12) . . ?
C21 S35 Ni4 102.50(12) . . ?
C22 S36 Ni4 103.35(12) . . ?
C23 S37 Ni4 103.21(12) . . ?
C22 S38 C24 96.61(16) . . ?
C24 S39 C23 96.99(16) . . ?
C25 S42 C26 97.12(16) . . ?
C25 S43 C27 97.04(16) . . ?
C26 S44 Ni5 102.98(12) . . ?
C27 S45 Ni5 102.74(12) . . ?
C28 S46 Ni5 102.27(12) . . ?
C29 S47 Ni5 102.55(12) . . ?
C30 S48 C28 97.38(16) . . ?
C30 S49 C29 97.42(16) . . ?
C31 S52 C32 97.16(16) . . ?
C31 S53 C33 96.72(16) . . ?
C32 S54 Ni6 102.50(12) . . ?
C33 S55 Ni6 103.16(12) . . ?
C34 S56 Ni6 102.16(12) . . ?
C35 S57 Ni6 102.62(12) . . ?
C36 S58 C34 97.43(16) . . ?
C36 S59 C35 97.64(16) . . ?
C37 N1 C41 121.6(4) . . ?
C37 N1 C48 120.1(3) . . ?
C41 N1 C48 118.3(3) . . ?
C46 N2 C42 122.2(3) . . ?
C46 N2 C47 119.8(3) . . ?
C42 N2 C47 118.0(3) . . ?
S1 C1 S3 123.0(2) . . ?
S1 C1 S2 123.4(2) . . ?
S3 C1 S2 113.56(19) . . ?
C3 C2 S4 121.5(3) . . ?
C3 C2 S2 114.9(3) . . ?
S4 C2 S2 123.6(2) . . ?
C2 C3 S5 119.9(3) . . ?
C2 C3 S3 116.4(3) . . ?
S5 C3 S3 123.6(2) . . ?
C5 C4 S6 121.2(3) . . ?
C5 C4 S8 115.8(2) . . ?
S6 C4 S8 123.0(2) . . ?
C4 C5 S7 121.1(2) . . ?
C4 C5 S9 115.7(3) . . ?
S7 C5 S9 123.2(2) . . ?
S10 C6 S9 123.6(2) . . ?
S10 C6 S8 122.7(2) . . ?
S9 C6 S8 113.63(19) . . ?
S11 C7 S12 123.2(2) . . ?
S11 C7 S13 123.2(2) . . ?
S12 C7 S13 113.64(18) . . ?
C9 C8 S14 121.1(2) . . ?
C9 C8 S12 115.6(2) . . ?
S14 C8 S12 123.3(2) . . ?
C8 C9 S15 120.3(3) . . ?
C8 C9 S13 116.0(2) . . ?
S15 C9 S13 123.6(2) . . ?
C11 C10 S16 120.6(3) . . ?
C11 C10 S18 116.0(2) . . ?
S16 C10 S18 123.4(2) . . ?
C10 C11 S17 121.1(2) . . ?
C10 C11 S19 115.7(2) . . ?
S17 C11 S19 123.3(2) . . ?
S20 C12 S19 123.3(2) . . ?
S20 C12 S18 123.0(2) . . ?
S19 C12 S18 113.71(18) . . ?
S21 C13 S23 122.8(2) . . ?
S21 C13 S22 123.0(2) . . ?
S23 C13 S22 114.20(18) . . ?
C15 C14 S24 121.4(2) . . ?
C15 C14 S22 115.3(2) . . ?
S24 C14 S22 123.3(2) . . ?
C14 C15 S25 120.2(3) . . ?
C14 C15 S23 116.6(2) . . ?
S25 C15 S23 123.2(2) . . ?
C17 C16 S26 121.3(3) . . ?
C17 C16 S28 115.3(3) . . ?
S26 C16 S28 123.4(2) . . ?
C16 C17 S27 121.0(3) . . ?
C16 C17 S29 116.8(3) . . ?
S27 C17 S29 122.2(2) . . ?
S30 C18 S29 122.3(2) . . ?
S30 C18 S28 124.0(2) . . ?
S29 C18 S28 113.73(19) . . ?
S31 C19 S33 123.9(2) . . ?
S31 C19 S32 122.3(2) . . ?
S33 C19 S32 113.82(18) . . ?
C21 C20 S34 120.9(3) . . ?
C21 C20 S32 115.8(3) . . ?
S34 C20 S32 123.3(2) . . ?
C20 C21 S35 120.6(3) . . ?
C20 C21 S33 115.6(2) . . ?
S35 C21 S33 123.8(2) . . ?
C23 C22 S36 120.1(3) . . ?
C23 C22 S38 116.6(2) . . ?
S36 C22 S38 123.3(2) . . ?
C22 C23 S37 120.8(2) . . ?
C22 C23 S39 115.7(2) . . ?
S37 C23 S39 123.5(2) . . ?
S40 C24 S39 123.4(2) . . ?
S40 C24 S38 122.5(2) . . ?
S39 C24 S38 114.09(19) . . ?
S41 C25 S42 124.2(2) . . ?
S41 C25 S43 121.8(2) . . ?
S42 C25 S43 114.06(18) . . ?
C27 C26 S44 120.8(2) . . ?
C27 C26 S42 115.6(2) . . ?
S44 C26 S42 123.5(2) . . ?
C26 C27 S45 120.6(3) . . ?
C26 C27 S43 116.1(2) . . ?
S45 C27 S43 123.2(2) . . ?
C29 C28 S46 120.7(3) . . ?
C29 C28 S48 116.0(2) . . ?
S46 C28 S48 123.3(2) . . ?
C28 C29 S47 121.2(3) . . ?
C28 C29 S49 115.6(3) . . ?
S47 C29 S49 123.2(2) . . ?
S50 C30 S48 123.4(2) . . ?
S50 C30 S49 123.0(2) . . ?
S48 C30 S49 113.60(18) . . ?
S51 C31 S52 124.0(2) . . ?
S51 C31 S53 122.0(2) . . ?
S52 C31 S53 114.01(18) . . ?
C33 C32 S54 121.7(2) . . ?
C33 C32 S52 114.8(3) . . ?
S54 C32 S52 123.5(2) . . ?
C32 C33 S55 119.8(3) . . ?
C32 C33 S53 117.3(2) . . ?
S55 C33 S53 122.8(2) . . ?
C35 C34 S56 120.7(3) . . ?
C35 C34 S58 115.5(2) . . ?
S56 C34 S58 123.8(2) . . ?
C34 C35 S57 121.2(3) . . ?
C34 C35 S59 115.8(3) . . ?
S57 C35 S59 122.9(2) . . ?
S60 C36 S59 122.2(2) . . ?
S60 C36 S58 124.2(2) . . ?
S59 C36 S58 113.59(19) . . ?
N1 C37 C38 121.0(4) . . ?
N1 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C39 118.8(4) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C38 C39 C40 119.7(4) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C41 120.5(4) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
N1 C41 C40 118.3(4) . . ?
N1 C41 C42 118.3(3) . . ?
C40 C41 C42 123.3(3) . . ?
N2 C42 C43 118.7(4) . . ?
N2 C42 C41 118.7(3) . . ?
C43 C42 C41 122.6(3) . . ?
C44 C43 C42 119.9(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 118.9(4) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
N2 C46 C45 120.2(4) . . ?
N2 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
N2 C47 C48 108.3(3) . . ?
N2 C47 H47A 110.0 . . ?
C48 C47 H47A 110.0 . . ?
N2 C47 H47B 110.0 . . ?
C48 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
N1 C48 C47 108.6(3) . . ?
N1 C48 H48A 110.0 . . ?
C47 C48 H48A 110.0 . . ?
N1 C48 H48B 110.0 . . ?
C47 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
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 . . ?
N3 C50 C49 178.3(6) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N4 C52 C51 178.8(5) . . ?
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 . . ?
N5 C54 C53 178.3(5) . . ?

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
C3 S3 C1 S1 -179.7(3) . . . . ?
C3 S3 C1 S2 0.1(2) . . . . ?
C2 S2 C1 S1 -179.9(3) . . . . ?
C2 S2 C1 S3 0.3(2) . . . . ?
Ni1 S4 C2 C3 1.3(3) . . . . ?
Ni1 S4 C2 S2 179.3(2) . . . . ?
C1 S2 C2 C3 -0.8(3) . . . . ?
C1 S2 C2 S4 -179.0(2) . . . . ?
S4 C2 C3 S5 -2.5(5) . . . . ?
S2 C2 C3 S5 179.3(2) . . . . ?
S4 C2 C3 S3 179.3(2) . . . . ?
S2 C2 C3 S3 1.1(4) . . . . ?
Ni1 S5 C3 C2 2.2(3) . . . . ?
Ni1 S5 C3 S3 -179.7(2) . . . . ?
C1 S3 C3 C2 -0.7(3) . . . . ?
C1 S3 C3 S5 -178.9(2) . . . . ?
Ni1 S6 C4 C5 -3.3(3) . . . . ?
Ni1 S6 C4 S8 178.91(19) . . . . ?
C6 S8 C4 C5 -0.4(3) . . . . ?
C6 S8 C4 S6 177.5(2) . . . . ?
S6 C4 C5 S7 4.2(5) . . . . ?
S8 C4 C5 S7 -177.93(19) . . . . ?
S6 C4 C5 S9 -178.00(19) . . . . ?
S8 C4 C5 S9 -0.1(4) . . . . ?
Ni1 S7 C5 C4 -2.5(3) . . . . ?
Ni1 S7 C5 S9 179.9(2) . . . . ?
C6 S9 C5 C4 0.5(3) . . . . ?
C6 S9 C5 S7 178.3(2) . . . . ?
C5 S9 C6 S10 -179.9(2) . . . . ?
C5 S9 C6 S8 -0.8(2) . . . . ?
C4 S8 C6 S10 179.9(2) . . . . ?
C4 S8 C6 S9 0.8(2) . . . . ?
C8 S12 C7 S11 179.8(2) . . . . ?
C8 S12 C7 S13 -0.1(2) . . . . ?
C9 S13 C7 S11 -180.0(2) . . . . ?
C9 S13 C7 S12 0.0(2) . . . . ?
Ni2 S14 C8 C9 2.0(3) . . . . ?
Ni2 S14 C8 S12 -178.95(19) . . . . ?
C7 S12 C8 C9 0.3(3) . . . . ?
C7 S12 C8 S14 -178.8(2) . . . . ?
S14 C8 C9 S15 -2.4(5) . . . . ?
S12 C8 C9 S15 178.43(19) . . . . ?
S14 C8 C9 S13 178.76(19) . . . . ?
S12 C8 C9 S13 -0.4(4) . . . . ?
Ni2 S15 C9 C8 1.4(3) . . . . ?
Ni2 S15 C9 S13 -179.9(2) . . . . ?
C7 S13 C9 C8 0.3(3) . . . . ?
C7 S13 C9 S15 -178.5(2) . . . . ?
Ni2 S16 C10 C11 -0.2(3) . . . . ?
Ni2 S16 C10 S18 -179.03(19) . . . . ?
C12 S18 C10 C11 -0.4(3) . . . . ?
C12 S18 C10 S16 178.5(2) . . . . ?
S16 C10 C11 S17 1.3(5) . . . . ?
S18 C10 C11 S17 -179.82(19) . . . . ?
S16 C10 C11 S19 -179.37(19) . . . . ?
S18 C10 C11 S19 -0.5(4) . . . . ?
Ni2 S17 C11 C10 -1.6(3) . . . . ?
Ni2 S17 C11 S19 179.1(2) . . . . ?
C12 S19 C11 C10 1.0(3) . . . . ?
C12 S19 C11 S17 -179.6(2) . . . . ?
C11 S19 C12 S20 178.5(2) . . . . ?
C11 S19 C12 S18 -1.2(2) . . . . ?
C10 S18 C12 S20 -178.7(2) . . . . ?
C10 S18 C12 S19 1.0(2) . . . . ?
C15 S23 C13 S21 -180.0(2) . . . . ?
C15 S23 C13 S22 0.3(2) . . . . ?
C14 S22 C13 S21 -179.9(2) . . . . ?
C14 S22 C13 S23 -0.2(2) . . . . ?
Ni3 S24 C14 C15 -0.4(3) . . . . ?
Ni3 S24 C14 S22 178.58(19) . . . . ?
C13 S22 C14 C15 0.0(3) . . . . ?
C13 S22 C14 S24 -179.0(2) . . . . ?
S24 C14 C15 S25 -0.8(5) . . . . ?
S22 C14 C15 S25 -179.84(19) . . . . ?
S24 C14 C15 S23 179.23(19) . . . . ?
S22 C14 C15 S23 0.2(4) . . . . ?
Ni3 S25 C15 C14 1.5(3) . . . . ?
Ni3 S25 C15 S23 -178.5(2) . . . . ?
C13 S23 C15 C14 -0.3(3) . . . . ?
C13 S23 C15 S25 179.7(2) . . . . ?
Ni3 S26 C16 C17 -2.2(3) . . . . ?
Ni3 S26 C16 S28 177.1(2) . . . . ?
C18 S28 C16 C17 1.1(3) . . . . ?
C18 S28 C16 S26 -178.2(2) . . . . ?
S26 C16 C17 S27 1.3(5) . . . . ?
S28 C16 C17 S27 -177.94(19) . . . . ?
S26 C16 C17 S29 178.82(19) . . . . ?
S28 C16 C17 S29 -0.5(4) . . . . ?
Ni3 S27 C17 C16 0.3(3) . . . . ?
Ni3 S27 C17 S29 -177.02(19) . . . . ?
C18 S29 C17 C16 -0.4(3) . . . . ?
C18 S29 C17 S27 177.0(2) . . . . ?
C17 S29 C18 S30 -177.3(3) . . . . ?
C17 S29 C18 S28 1.1(2) . . . . ?
C16 S28 C18 S30 177.1(3) . . . . ?
C16 S28 C18 S29 -1.3(2) . . . . ?
C21 S33 C19 S31 176.7(3) . . . . ?
C21 S33 C19 S32 -2.1(2) . . . . ?
C20 S32 C19 S31 -174.6(2) . . . . ?
C20 S32 C19 S33 4.3(2) . . . . ?
Ni4 S34 C20 C21 -1.3(3) . . . . ?
Ni4 S34 C20 S32 179.1(2) . . . . ?
C19 S32 C20 C21 -5.7(3) . . . . ?
C19 S32 C20 S34 173.9(2) . . . . ?
S34 C20 C21 S35 3.0(5) . . . . ?
S32 C20 C21 S35 -177.40(19) . . . . ?
S34 C20 C21 S33 -174.5(2) . . . . ?
S32 C20 C21 S33 5.1(4) . . . . ?
Ni4 S35 C21 C20 -2.9(3) . . . . ?
Ni4 S35 C21 S33 174.4(2) . . . . ?
C19 S33 C21 C20 -1.7(3) . . . . ?
C19 S33 C21 S35 -179.2(2) . . . . ?
Ni4 S36 C22 C23 -0.2(3) . . . . ?
Ni4 S36 C22 S38 -179.94(19) . . . . ?
C24 S38 C22 C23 0.6(3) . . . . ?
C24 S38 C22 S36 -179.7(2) . . . . ?
S36 C22 C23 S37 0.3(5) . . . . ?
S38 C22 C23 S37 -179.99(19) . . . . ?
S36 C22 C23 S39 179.72(19) . . . . ?
S38 C22 C23 S39 -0.5(4) . . . . ?
Ni4 S37 C23 C22 -0.2(3) . . . . ?
Ni4 S37 C23 S39 -179.56(19) . . . . ?
C24 S39 C23 C22 0.2(3) . . . . ?
C24 S39 C23 S37 179.6(2) . . . . ?
C23 S39 C24 S40 -179.4(2) . . . . ?
C23 S39 C24 S38 0.3(2) . . . . ?
C22 S38 C24 S40 179.2(2) . . . . ?
C22 S38 C24 S39 -0.5(2) . . . . ?
C26 S42 C25 S41 -179.0(2) . . . . ?
C26 S42 C25 S43 0.6(2) . . . . ?
C27 S43 C25 S41 179.4(2) . . . . ?
C27 S43 C25 S42 -0.2(2) . . . . ?
Ni5 S44 C26 C27 1.9(3) . . . . ?
Ni5 S44 C26 S42 -178.78(19) . . . . ?
C25 S42 C26 C27 -0.9(3) . . . . ?
C25 S42 C26 S44 179.7(2) . . . . ?
S44 C26 C27 S45 -1.8(4) . . . . ?
S42 C26 C27 S45 178.79(19) . . . . ?
S44 C26 C27 S43 -179.73(19) . . . . ?
S42 C26 C27 S43 0.9(4) . . . . ?
Ni5 S45 C27 C26 0.7(3) . . . . ?
Ni5 S45 C27 S43 178.41(19) . . . . ?
C25 S43 C27 C26 -0.4(3) . . . . ?
C25 S43 C27 S45 -178.2(2) . . . . ?
Ni5 S46 C28 C29 -0.2(3) . . . . ?
Ni5 S46 C28 S48 179.3(2) . . . . ?
C30 S48 C28 C29 2.0(3) . . . . ?
C30 S48 C28 S46 -177.5(2) . . . . ?
S46 C28 C29 S47 0.3(5) . . . . ?
S48 C28 C29 S47 -179.28(19) . . . . ?
S46 C28 C29 S49 177.88(19) . . . . ?
S48 C28 C29 S49 -1.7(4) . . . . ?
Ni5 S47 C29 C28 -0.2(3) . . . . ?
Ni5 S47 C29 S49 -177.6(2) . . . . ?
C30 S49 C29 C28 0.5(3) . . . . ?
C30 S49 C29 S47 178.0(2) . . . . ?
C28 S48 C30 S50 179.0(3) . . . . ?
C28 S48 C30 S49 -1.6(2) . . . . ?
C29 S49 C30 S50 -179.7(2) . . . . ?
C29 S49 C30 S48 0.9(2) . . . . ?
C32 S52 C31 S51 179.8(2) . . . . ?
C32 S52 C31 S53 0.4(2) . . . . ?
C33 S53 C31 S51 180.0(2) . . . . ?
C33 S53 C31 S52 -0.6(2) . . . . ?
Ni6 S54 C32 C33 0.7(3) . . . . ?
Ni6 S54 C32 S52 179.1(2) . . . . ?
C31 S52 C32 C33 0.0(3) . . . . ?
C31 S52 C32 S54 -178.6(2) . . . . ?
S54 C32 C33 S55 -1.2(5) . . . . ?
S52 C32 C33 S55 -179.85(19) . . . . ?
S54 C32 C33 S53 178.20(19) . . . . ?
S52 C32 C33 S53 -0.4(4) . . . . ?
Ni6 S55 C33 C32 1.1(3) . . . . ?
Ni6 S55 C33 S53 -178.32(19) . . . . ?
C31 S53 C33 C32 0.6(3) . . . . ?
C31 S53 C33 S55 180.0(2) . . . . ?
Ni6 S56 C34 C35 -2.0(3) . . . . ?
Ni6 S56 C34 S58 179.2(2) . . . . ?
C36 S58 C34 C35 2.5(3) . . . . ?
C36 S58 C34 S56 -178.7(2) . . . . ?
S56 C34 C35 S57 1.1(5) . . . . ?
S58 C34 C35 S57 180.0(2) . . . . ?
S56 C34 C35 S59 179.0(2) . . . . ?
S58 C34 C35 S59 -2.1(4) . . . . ?
Ni6 S57 C35 C34 0.5(3) . . . . ?
Ni6 S57 C35 S59 -177.3(2) . . . . ?
C36 S59 C35 C34 0.6(3) . . . . ?
C36 S59 C35 S57 178.5(2) . . . . ?
C35 S59 C36 S60 -177.6(2) . . . . ?
C35 S59 C36 S58 1.1(2) . . . . ?
C34 S58 C36 S60 176.6(3) . . . . ?
C34 S58 C36 S59 -2.0(2) . . . . ?
C41 N1 C37 C38 1.1(6) . . . . ?
C48 N1 C37 C38 -177.3(4) . . . . ?
N1 C37 C38 C39 0.8(6) . . . . ?
C37 C38 C39 C40 -1.4(6) . . . . ?
C38 C39 C40 C41 0.1(6) . . . . ?
C37 N1 C41 C40 -2.4(5) . . . . ?
C48 N1 C41 C40 176.0(3) . . . . ?
C37 N1 C41 C42 177.0(3) . . . . ?
C48 N1 C41 C42 -4.6(5) . . . . ?
C39 C40 C41 N1 1.7(5) . . . . ?
C39 C40 C41 C42 -177.6(3) . . . . ?
C46 N2 C42 C43 -2.1(5) . . . . ?
C47 N2 C42 C43 179.1(3) . . . . ?
C46 N2 C42 C41 178.1(3) . . . . ?
C47 N2 C42 C41 -0.7(5) . . . . ?
N1 C41 C42 N2 26.1(5) . . . . ?
C40 C41 C42 N2 -154.6(3) . . . . ?
N1 C41 C42 C43 -153.8(3) . . . . ?
C40 C41 C42 C43 25.6(5) . . . . ?
N2 C42 C43 C44 2.3(5) . . . . ?
C41 C42 C43 C44 -177.9(3) . . . . ?
C42 C43 C44 C45 -1.0(6) . . . . ?
C43 C44 C45 C46 -0.6(6) . . . . ?
C42 N2 C46 C45 0.5(5) . . . . ?
C47 N2 C46 C45 179.3(3) . . . . ?
C44 C45 C46 N2 0.9(6) . . . . ?
C46 N2 C47 C48 139.2(3) . . . . ?
C42 N2 C47 C48 -42.0(4) . . . . ?
C37 N1 C48 C47 140.4(3) . . . . ?
C41 N1 C48 C47 -38.1(4) . . . . ?
N2 C47 C48 N1 59.6(4) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPY[Ni(dmit)2]6(CH3CN)3
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_exptl_crystal_preparation       Photoconductivity
