#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/66/7016605.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_7016605
loop_
_publ_author_name
'Zhang, Ya-Ping'
'Zhang, Xu'
'Mu, Wen-Qin'
'Luo, Wen'
'Bian, Guo-Qing'
'Zhu, Qin-Yu'
'Dai, Jie'
_publ_section_title
;
 Indium sulfide clusters integrated with 2,2'-bipyridine complexes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9746
_journal_page_last               9751
_journal_paper_doi               10.1039/c1dt10153f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C104 H108 In10 N20 Ni3 O10 S20'
_chemical_formula_weight         3763.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.497(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9718(15)
_cell_length_b                   27.801(2)
_cell_length_c                   29.551(3)
_cell_measurement_reflns_used    46088
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     13854(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.1225
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            67198
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_T_max  0.6468
_exptl_absorpt_correction_T_min  0.5345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             7440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         2.149
_refine_diff_density_min         -1.880
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1337
_refine_ls_number_reflns         24219
_refine_ls_number_restraints     623
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1811
_refine_ls_R_factor_gt           0.1010
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+180.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1914
_reflns_number_gt                12054
_reflns_number_total             24219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10153f.txt
_cod_data_source_block           Mb-InS-1
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7016605
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
In1 In 0.00492(8) 0.36684(5) 0.35895(4) 0.0905(4) Uani 1 1 d .
In2 In -0.10487(8) 0.48467(4) 0.32858(3) 0.0873(4) Uani 1 1 d .
In3 In -0.06140(7) 0.38760(4) 0.23039(3) 0.0764(3) Uani 1 1 d .
In4 In -0.21838(7) 0.35267(4) 0.32048(3) 0.0821(4) Uani 1 1 d .
In5 In -0.22783(12) 0.59581(5) 0.29143(4) 0.1316(7) Uani 1 1 d .
In6 In -0.19167(8) 0.50917(4) 0.19465(3) 0.0878(3) Uani 1 1 d .
In7 In -0.34148(9) 0.47677(6) 0.28863(4) 0.1097(5) Uani 1 1 d .
In8 In -0.14629(8) 0.41409(4) 0.10634(3) 0.0878(3) Uani 1 1 d .
In9 In -0.29798(7) 0.37949(5) 0.18772(3) 0.0844(4) Uani 1 1 d .
In10 In -0.43943(9) 0.35236(7) 0.27765(4) 0.1262(6) Uani 1 1 d .
S1 S 0.1138(3) 0.3320(2) 0.41197(18) 0.1255(19) Uani 1 1 d .
S2 S 0.0064(3) 0.45226(17) 0.37703(14) 0.0946(14) Uani 1 1 d .
S3 S 0.0434(3) 0.3534(2) 0.28222(15) 0.1086(17) Uani 1 1 d .
S4 S -0.1138(3) 0.32258(16) 0.37490(15) 0.1008(15) Uani 1 1 d .
S5 S -0.1181(4) 0.56872(18) 0.34572(15) 0.121(2) Uani 1 1 d .
S6 S -0.0792(3) 0.47443(16) 0.24685(12) 0.0892(13) Uani 1 1 d .
S7 S -0.2296(3) 0.44016(16) 0.33987(13) 0.0866(13) Uani 1 1 d .
S8 S -0.0295(3) 0.38283(18) 0.15277(13) 0.0909(13) Uani 1 1 d .
S9 S -0.1866(3) 0.34354(15) 0.23985(12) 0.0763(11) Uani 1 1 d .
S10 S -0.3411(3) 0.31266(19) 0.33151(13) 0.1046(16) Uani 1 1 d .
S11 S -0.2480(7) 0.6830(2) 0.3033(2) 0.217(5) Uani 1 1 d .
S12 S -0.2058(4) 0.59314(17) 0.21093(15) 0.126(2) Uani 1 1 d .
S13 S -0.3508(4) 0.5605(2) 0.30768(18) 0.145(3) Uani 1 1 d .
S14 S -0.1708(3) 0.49980(15) 0.11593(12) 0.0878(3) Uani 1 1 d .
S15 S -0.3155(3) 0.46602(18) 0.20699(13) 0.0966(15) Uani 1 1 d .
S16 S -0.4658(3) 0.4362(3) 0.29604(19) 0.143(2) Uani 1 1 d .
S17 S -0.1137(3) 0.40344(18) 0.02697(13) 0.0991(15) Uani 1 1 d .
S18 S -0.2713(3) 0.37141(17) 0.10937(13) 0.0946(14) Uani 1 1 d .
S19 S -0.4177(3) 0.3373(2) 0.19872(15) 0.125(2) Uani 1 1 d .
S20 S -0.5682(4) 0.3115(5) 0.2808(2) 0.256(6) Uani 1 1 d .
Ni1 Ni 0.22047(14) 0.59767(8) 0.40209(7) 0.0881(6) Uani 1 1 d .
Ni2 Ni 0.81700(14) 0.80341(8) 0.44973(7) 0.0901(7) Uani 1 1 d .
Ni3 Ni 0.71195(17) 1.09459(13) 0.34549(10) 0.1404(11) Uani 1 1 d U
N1 N 0.1320(9) 0.5860(5) 0.4426(4) 0.089(4) Uani 1 1 d .
N2 N 0.2818(11) 0.6102(5) 0.4668(4) 0.094(4) Uani 1 1 d .
N5 N 0.1475(7) 0.5924(5) 0.3407(4) 0.073(3) Uani 1 1 d .
N6 N 0.1864(9) 0.6687(4) 0.3910(4) 0.092(4) Uani 1 1 d .
N7 N 0.7899(14) 0.7308(6) 0.4457(6) 0.110(6) Uani 1 1 d .
N8 N 0.9266(8) 0.7733(5) 0.4696(4) 0.089(4) Uani 1 1 d U
N9 N 0.7988(9) 0.8138(5) 0.5168(5) 0.105(5) Uani 1 1 d .
N10 N 0.8518(8) 0.8749(4) 0.4592(4) 0.085(4) Uani 1 1 d .
N11 N 0.7106(11) 0.8259(6) 0.4275(7) 0.142(4) Uani 1 1 d U
N12 N 0.8206(10) 0.8058(5) 0.3799(4) 0.088(4) Uani 1 1 d .
N14 N 0.8339(13) 1.0842(8) 0.3604(7) 0.169(5) Uani 1 1 d DU
N15 N 0.6924(12) 1.0533(9) 0.4012(7) 0.149(8) Uani 1 1 d U
N18 N 0.7210(12) 1.1484(7) 0.2970(6) 0.133(6) Uani 1 1 d U
C1 C 0.0585(13) 0.5714(6) 0.4298(5) 0.101(6) Uani 1 1 d .
H1 H 0.0434 0.5689 0.3983 0.121 Uiso 1 1 calc R
C2 C 0.0027(13) 0.5598(7) 0.4576(6) 0.120(6) Uani 1 1 d U
H2 H -0.0482 0.5490 0.4462 0.144 Uiso 1 1 calc R
C3 C 0.0263(14) 0.5650(7) 0.5049(6) 0.125(6) Uani 1 1 d U
H3 H -0.0091 0.5571 0.5260 0.149 Uiso 1 1 calc R
C4 C 0.0992(14) 0.5813(7) 0.5196(6) 0.116(6) Uani 1 1 d U
H4 H 0.1135 0.5850 0.5511 0.139 Uiso 1 1 calc R
C5 C 0.1561(13) 0.5931(6) 0.4889(5) 0.094(6) Uani 1 1 d .
C6 C 0.3560(13) 0.6239(8) 0.4758(7) 0.122(7) Uani 1 1 d .
H6 H 0.3893 0.6270 0.4526 0.147 Uiso 1 1 calc R
C7 C 0.3836(14) 0.6336(10) 0.5213(8) 0.154(10) Uani 1 1 d .
H7 H 0.4373 0.6419 0.5278 0.185 Uiso 1 1 calc R
C8 C 0.340(2) 0.6321(11) 0.5563(9) 0.174(12) Uani 1 1 d .
H8 H 0.3617 0.6400 0.5861 0.209 Uiso 1 1 calc R
C9 C 0.2645(17) 0.6186(9) 0.5464(6) 0.143(9) Uani 1 1 d .
H9 H 0.2309 0.6167 0.5696 0.172 Uiso 1 1 calc R
C10 C 0.2352(12) 0.6072(7) 0.5011(7) 0.096(5) Uani 1 1 d .
N3 N 0.2626(9) 0.5263(5) 0.3996(4) 0.0881(6) Uani 1 1 d U
C11 C 0.2199(14) 0.4929(7) 0.4175(8) 0.143(4) Uani 1 1 d DU
H11 H 0.1780 0.5009 0.4343 0.172 Uiso 1 1 calc R
C12 C 0.2419(15) 0.4417(8) 0.4095(9) 0.171(4) Uani 1 1 d DU
H12 H 0.2151 0.4147 0.4193 0.205 Uiso 1 1 calc R
C13 C 0.3119(15) 0.4397(9) 0.3841(9) 0.182(5) Uani 1 1 d DU
H13 H 0.3286 0.4082 0.3790 0.219 Uiso 1 1 calc R
C14 C 0.3614(15) 0.4767(8) 0.3650(9) 0.167(4) Uani 1 1 d DU
H14 H 0.4038 0.4711 0.3478 0.200 Uiso 1 1 calc R
C15 C 0.3316(15) 0.5242(9) 0.3780(8) 0.136(3) Uani 1 1 d DU
N4 N 0.3233(12) 0.6034(9) 0.3687(6) 0.143(4) Uani 1 1 d U
C16 C 0.3493(16) 0.6443(11) 0.3565(8) 0.155(5) Uani 1 1 d U
H16 H 0.3201 0.6726 0.3592 0.186 Uiso 1 1 calc R
C17 C 0.4286(17) 0.6453(11) 0.3374(8) 0.168(5) Uani 1 1 d U
H17 H 0.4547 0.6735 0.3298 0.201 Uiso 1 1 calc R
C18 C 0.4557(17) 0.6018(12) 0.3328(9) 0.168(5) Uani 1 1 d U
H18 H 0.5004 0.6016 0.3167 0.201 Uiso 1 1 calc R
C19 C 0.4371(16) 0.5593(11) 0.3447(8) 0.162(5) Uani 1 1 d U
H19 H 0.4647 0.5306 0.3407 0.194 Uiso 1 1 calc R
C20 C 0.3597(17) 0.5651(12) 0.3669(8) 0.149(4) Uani 1 1 d U
C21 C 0.1312(11) 0.5535(6) 0.3159(6) 0.098(5) Uani 1 1 d .
H21 H 0.1588 0.5252 0.3249 0.117 Uiso 1 1 calc R
C22 C 0.0766(14) 0.5514(8) 0.2777(7) 0.122(7) Uani 1 1 d U
H22 H 0.0670 0.5229 0.2609 0.146 Uiso 1 1 calc R
C23 C 0.0387(14) 0.5917(8) 0.2662(7) 0.125(7) Uani 1 1 d U
H23 H 0.0004 0.5914 0.2406 0.150 Uiso 1 1 calc R
C24 C 0.0521(12) 0.6336(7) 0.2893(5) 0.111(6) Uani 1 1 d .
H24 H 0.0243 0.6620 0.2806 0.134 Uiso 1 1 calc R
C25 C 0.1091(10) 0.6319(6) 0.3264(4) 0.077(4) Uani 1 1 d .
C26 C 0.2073(14) 0.7075(6) 0.4167(6) 0.130(8) Uani 1 1 d .
H26 H 0.2431 0.7027 0.4429 0.156 Uiso 1 1 calc R
C27 C 0.1816(18) 0.7523(7) 0.4082(8) 0.162(11) Uani 1 1 d .
H27 H 0.2001 0.7777 0.4275 0.195 Uiso 1 1 calc R
C28 C 0.1291(17) 0.7606(7) 0.3717(9) 0.152(10) Uani 1 1 d .
H28 H 0.1100 0.7919 0.3655 0.183 Uiso 1 1 calc R
C29 C 0.1030(13) 0.7231(7) 0.3434(7) 0.116(7) Uani 1 1 d .
H29 H 0.0664 0.7284 0.3176 0.139 Uiso 1 1 calc R
C30 C 0.1335(11) 0.6757(6) 0.3544(5) 0.090(5) Uani 1 1 d .
C31 C 0.7221(15) 0.7123(9) 0.4279(7) 0.139(9) Uani 1 1 d .
H31 H 0.6785 0.7329 0.4208 0.166 Uiso 1 1 calc R
C32 C 0.7125(18) 0.6624(8) 0.4191(9) 0.162(8) Uani 1 1 d U
H32 H 0.6629 0.6497 0.4078 0.194 Uiso 1 1 calc R
C33 C 0.7769(19) 0.6337(9) 0.4276(9) 0.168(8) Uani 1 1 d U
H33 H 0.7717 0.6004 0.4228 0.201 Uiso 1 1 calc R
C34 C 0.8498(18) 0.6527(8) 0.4430(9) 0.166(8) Uani 1 1 d U
H34 H 0.8962 0.6340 0.4470 0.199 Uiso 1 1 calc R
C35 C 0.8495(19) 0.7010(9) 0.4522(7) 0.124(8) Uani 1 1 d .
C36 C 0.9939(13) 0.7944(8) 0.4856(7) 0.118(6) Uani 1 1 d U
H36 H 0.9960 0.8279 0.4817 0.142 Uiso 1 1 calc R
C37 C 1.0587(15) 0.7741(9) 0.5065(7) 0.138(7) Uani 1 1 d U
H37 H 1.1016 0.7932 0.5187 0.166 Uiso 1 1 calc R
C38 C 1.0627(16) 0.7264(9) 0.5100(8) 0.145(6) Uani 1 1 d U
H38 H 1.1078 0.7108 0.5245 0.173 Uiso 1 1 calc R
C39 C 0.9921(16) 0.6992(9) 0.4897(7) 0.142(6) Uani 1 1 d U
H39 H 0.9923 0.6654 0.4897 0.170 Uiso 1 1 calc R
C40 C 0.9270(16) 0.7238(7) 0.4712(7) 0.116(6) Uani 1 1 d U
C41 C 0.7716(13) 0.7807(8) 0.5418(7) 0.133(8) Uani 1 1 d .
H41 H 0.7651 0.7490 0.5308 0.160 Uiso 1 1 calc R
C42 C 0.7509(14) 0.7930(8) 0.5876(7) 0.142(6) Uani 1 1 d U
H42 H 0.7294 0.7698 0.6057 0.170 Uiso 1 1 calc R
C43 C 0.7639(14) 0.8397(8) 0.6032(7) 0.139(6) Uani 1 1 d U
H43 H 0.7535 0.8481 0.6328 0.166 Uiso 1 1 calc R
C44 C 0.7918(10) 0.8735(7) 0.5757(6) 0.099(6) Uani 1 1 d .
H44 H 0.7985 0.9057 0.5851 0.118 Uiso 1 1 calc R
C45 C 0.8103(10) 0.8587(6) 0.5329(5) 0.083(5) Uani 1 1 d .
C46 C 0.8831(11) 0.9027(6) 0.4281(5) 0.099(6) Uani 1 1 d .
H46 H 0.8900 0.8896 0.3995 0.119 Uiso 1 1 calc R
C47 C 0.9052(11) 0.9497(6) 0.4373(6) 0.098(4) Uani 1 1 d U
H47 H 0.9264 0.9686 0.4153 0.118 Uiso 1 1 calc R
C48 C 0.8953(11) 0.9686(7) 0.4803(6) 0.102(5) Uani 1 1 d U
H48 H 0.9094 1.0007 0.4873 0.122 Uiso 1 1 calc R
C49 C 0.8653(10) 0.9404(6) 0.5120(6) 0.087(5) Uani 1 1 d .
H49 H 0.8585 0.9529 0.5408 0.105 Uiso 1 1 calc R
C50 C 0.8444(10) 0.8918(6) 0.5012(5) 0.082(5) Uani 1 1 d .
C51 C 0.6500(15) 0.8377(8) 0.4540(9) 0.153(5) Uani 1 1 d U
H51 H 0.6604 0.8310 0.4853 0.184 Uiso 1 1 calc R
C52 C 0.5763(15) 0.8583(9) 0.4400(9) 0.160(5) Uani 1 1 d U
H52 H 0.5382 0.8645 0.4599 0.192 Uiso 1 1 calc R
C53 C 0.5642(15) 0.8689(9) 0.3927(9) 0.161(5) Uani 1 1 d U
H53 H 0.5170 0.8843 0.3807 0.193 Uiso 1 1 calc R
C54 C 0.6226(15) 0.8567(9) 0.3625(9) 0.157(5) Uani 1 1 d U
H54 H 0.6147 0.8622 0.3310 0.189 Uiso 1 1 calc R
C55 C 0.6906(16) 0.8363(8) 0.3840(9) 0.142(4) Uani 1 1 d U
C56 C 0.8818(12) 0.7919(6) 0.3589(6) 0.092(5) Uani 1 1 d .
H56 H 0.9284 0.7827 0.3771 0.110 Uiso 1 1 calc R
C57 C 0.8820(14) 0.7902(8) 0.3130(6) 0.125(8) Uani 1 1 d .
H57 H 0.9251 0.7777 0.2994 0.150 Uiso 1 1 calc R
C58 C 0.8133(18) 0.8082(9) 0.2868(8) 0.151(10) Uani 1 1 d .
H58 H 0.8105 0.8105 0.2549 0.182 Uiso 1 1 calc R
C59 C 0.7522(15) 0.8219(8) 0.3092(9) 0.136(5) Uani 1 1 d U
H59 H 0.7055 0.8325 0.2919 0.164 Uiso 1 1 calc R
C60 C 0.7541(15) 0.8215(8) 0.3555(9) 0.131(5) Uani 1 1 d U
N13 N 0.7309(16) 1.0300(8) 0.2994(7) 0.177(4) Uani 1 1 d U
C61 C 0.658(2) 1.0106(11) 0.2725(9) 0.192(5) Uani 1 1 d DU
H61 H 0.6044 1.0209 0.2677 0.231 Uiso 1 1 calc R
C62 C 0.6998(19) 0.9704(11) 0.2569(10) 0.200(6) Uani 1 1 d DU
H62 H 0.6622 0.9535 0.2372 0.240 Uiso 1 1 calc R
C63 C 0.7720(17) 0.9435(11) 0.2569(9) 0.202(6) Uani 1 1 d DU
H63 H 0.7824 0.9161 0.2399 0.243 Uiso 1 1 calc R
C64 C 0.8237(16) 0.9696(10) 0.2895(9) 0.194(5) Uani 1 1 d DU
H64 H 0.8740 0.9564 0.2982 0.233 Uiso 1 1 calc RD
C65 C 0.8048(19) 1.0156(11) 0.3107(9) 0.178(5) Uani 1 1 d DU
C66 C 0.8792(15) 1.1094(10) 0.3911(8) 0.166(5) Uani 1 1 d DU
H66 H 0.8545 1.1315 0.4090 0.199 Uiso 1 1 calc R
C67 C 0.9652(15) 1.1048(10) 0.3991(8) 0.168(5) Uani 1 1 d DU
H67 H 0.9977 1.1258 0.4178 0.201 Uiso 1 1 calc R
C68 C 0.9956(16) 1.0644(9) 0.3752(8) 0.172(5) Uani 1 1 d DU
H68 H 1.0508 1.0598 0.3793 0.206 Uiso 1 1 calc R
C69 C 0.9495(14) 1.0302(9) 0.3454(8) 0.170(5) Uani 1 1 d DU
H69 H 0.9701 1.0032 0.3316 0.204 Uiso 1 1 calc RD
C70 C 0.8653(17) 1.0449(10) 0.3405(9) 0.170(4) Uani 1 1 d DU
C71 C 0.6889(13) 1.0055(10) 0.4033(9) 0.153(8) Uani 1 1 d U
H71 H 0.6873 0.9887 0.3756 0.184 Uiso 1 1 calc R
C72 C 0.6875(14) 0.9780(12) 0.4429(9) 0.166(12) Uani 1 1 d U
H72 H 0.6843 0.9443 0.4416 0.199 Uiso 1 1 calc R
C73 C 0.6908(15) 1.0015(12) 0.4833(10) 0.166(12) Uani 1 1 d U
H73 H 0.6896 0.9842 0.5105 0.199 Uiso 1 1 calc R
C74 C 0.6960(10) 1.0505(10) 0.4840(7) 0.141(10) Uani 1 1 d .
H74 H 0.6996 1.0680 0.5114 0.170 Uiso 1 1 calc R
C75 C 0.6958(12) 1.0741(11) 0.4402(9) 0.152(11) Uani 1 1 d .
N16 N 0.7058(7) 1.1436(5) 0.3917(5) 0.160(9) Uani 1 1 d GU
C76 C 0.7135(7) 1.1931(5) 0.3872(4) 0.174(9) Uani 1 1 d GU
H76 H 0.7180 1.2066 0.3584 0.209 Uiso 1 1 calc R
C77 C 0.7146(9) 1.2227(5) 0.4251(6) 0.173(7) Uani 1 1 d GU
H77 H 0.7199 1.2562 0.4220 0.207 Uiso 1 1 calc R
C78 C 0.7080(9) 1.2028(7) 0.4677(5) 0.176(7) Uani 1 1 d GU
H78 H 0.7088 1.2228 0.4934 0.211 Uiso 1 1 calc R
C79 C 0.7003(8) 1.1533(7) 0.4723(4) 0.170(7) Uani 1 1 d GU
H79 H 0.6958 1.1399 0.5010 0.204 Uiso 1 1 calc R
C80 C 0.6992(8) 1.1237(5) 0.4343(6) 0.165(7) Uani 1 1 d GU
N17 N 0.5931(12) 1.0979(8) 0.3195(6) 0.150(6) Uani 1 1 d U
C81 C 0.5333(14) 1.0745(10) 0.3253(7) 0.139(8) Uani 1 1 d .
H81 H 0.5414 1.0457 0.3418 0.167 Uiso 1 1 calc R
C82 C 0.4558(14) 1.0864(11) 0.3102(8) 0.158(10) Uani 1 1 d .
H82 H 0.4151 1.0647 0.3152 0.190 Uiso 1 1 calc R
C83 C 0.4389(18) 1.1238(11) 0.2909(9) 0.166(7) Uani 1 1 d U
H83 H 0.3859 1.1341 0.2858 0.199 Uiso 1 1 calc R
C84 C 0.5022(16) 1.1524(10) 0.2756(8) 0.161(6) Uani 1 1 d U
H84 H 0.4919 1.1790 0.2562 0.194 Uiso 1 1 calc R
C85 C 0.5821(15) 1.1379(10) 0.2919(8) 0.154(5) Uani 1 1 d DU
C86 C 0.7873(16) 1.1671(8) 0.2875(8) 0.147(6) Uani 1 1 d U
H86 H 0.8348 1.1527 0.3003 0.176 Uiso 1 1 calc R
C87 C 0.7926(16) 1.2072(8) 0.2596(8) 0.141(7) Uani 1 1 d U
H87 H 0.8413 1.2200 0.2530 0.169 Uiso 1 1 calc R
C88 C 0.7210(17) 1.2266(8) 0.2426(7) 0.133(7) Uani 1 1 d U
H88 H 0.7189 1.2545 0.2244 0.159 Uiso 1 1 calc R
C89 C 0.6565(17) 1.2060(7) 0.2520(7) 0.138(8) Uani 1 1 d U
H89 H 0.6085 1.2191 0.2384 0.166 Uiso 1 1 calc R
C90 C 0.6516(15) 1.1678(9) 0.2791(6) 0.130(8) Uani 1 1 d D
N19 N -0.4479(13) 0.4740(8) 0.0541(7) 0.172(5) Uani 1 1 d U
C91 C -0.3997(16) 0.4970(12) 0.0917(9) 0.177(6) Uani 1 1 d U
H91 H -0.3787 0.4782 0.1167 0.212 Uiso 1 1 calc R
C92 C -0.3836(17) 0.5469(12) 0.0917(9) 0.176(6) Uani 1 1 d U
H92 H -0.3484 0.5604 0.1151 0.211 Uiso 1 1 calc R
C93 C -0.4160(15) 0.5728(11) 0.0608(8) 0.169(5) Uani 1 1 d U
H93 H -0.4055 0.6059 0.0632 0.202 Uiso 1 1 calc R
C94 C -0.4647(15) 0.5582(11) 0.0240(8) 0.155(5) Uani 1 1 d U
H94 H -0.4880 0.5804 0.0025 0.187 Uiso 1 1 calc R
C95 C -0.4792(15) 0.5098(12) 0.0190(7) 0.155(5) Uani 1 1 d U
N20 N 0.4076(18) 0.4614(8) 0.4988(5) 0.312(9) Uani 1 1 d GU
C96 C 0.3466(15) 0.4542(9) 0.5257(8) 0.312(10) Uani 1 1 d GU
H96 H 0.3056 0.4325 0.5164 0.375 Uiso 1 1 calc R
C97 C 0.3463(14) 0.4792(10) 0.5664(7) 0.306(10) Uani 1 1 d GU
H97 H 0.3051 0.4743 0.5847 0.367 Uiso 1 1 calc R
C98 C 0.4070(17) 0.5114(8) 0.5802(6) 0.303(10) Uani 1 1 d GU
H98 H 0.4068 0.5282 0.6078 0.363 Uiso 1 1 calc R
C99 C 0.4680(15) 0.5186(9) 0.5533(8) 0.299(10) Uani 1 1 d GU
H99 H 0.5091 0.5403 0.5627 0.359 Uiso 1 1 calc R
C100 C 0.4683(14) 0.4936(10) 0.5126(7) 0.301(10) Uani 1 1 d GU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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
S2 In1 S4 115.82(18) . .
S2 In1 S3 110.70(18) . .
S4 In1 S3 114.28(18) . .
S2 In1 S1 104.73(18) . .
S4 In1 S1 104.62(18) . .
S3 In1 S1 105.45(19) . .
S5 In2 S2 108.85(18) . .
S5 In2 S7 110.6(2) . .
S2 In2 S7 110.65(15) . .
S5 In2 S6 109.99(16) . .
S2 In2 S6 108.59(17) . .
S7 In2 S6 108.18(14) . .
S3 In3 S8 110.68(16) . .
S3 In3 S6 110.85(17) . .
S8 In3 S6 106.49(15) . .
S3 In3 S9 108.18(17) . .
S8 In3 S9 111.35(14) . .
S6 In3 S9 109.30(15) . .
S4 In4 S10 109.37(16) . .
S4 In4 S7 104.67(16) . .
S10 In4 S7 109.07(18) . .
S4 In4 S9 112.14(17) . .
S10 In4 S9 111.24(14) . .
S7 In4 S9 110.12(13) . .
S13 In5 S5 111.02(19) . .
S13 In5 S12 114.4(2) . .
S5 In5 S12 116.1(2) . .
S13 In5 S11 103.6(3) . .
S5 In5 S11 108.5(3) . .
S12 In5 S11 101.9(2) . .
S12 In6 S14 109.14(15) . .
S12 In6 S15 109.6(2) . .
S14 In6 S15 108.03(16) . .
S12 In6 S6 109.72(18) . .
S14 In6 S6 111.59(15) . .
S15 In6 S6 108.74(14) . .
S13 In7 S16 110.4(2) . .
S13 In7 S7 108.5(2) . .
S16 In7 S7 111.36(18) . .
S13 In7 S15 111.25(17) . .
S16 In7 S15 106.26(19) . .
S7 In7 S15 109.10(15) . .
S8 In8 S14 114.88(16) . .
S8 In8 S18 117.41(16) . .
S14 In8 S18 108.07(17) . .
S8 In8 S17 103.57(16) . .
S14 In8 S17 106.53(15) . .
S18 In8 S17 105.28(16) . .
S19 In9 S18 109.70(17) . .
S19 In9 S15 108.4(2) . .
S18 In9 S15 110.34(15) . .
S19 In9 S9 108.24(16) . .
S18 In9 S9 109.95(16) . .
S15 In9 S9 110.15(15) . .
S10 In10 S19 112.4(2) . .
S10 In10 S16 114.6(2) . .
S19 In10 S16 115.3(2) . .
S10 In10 S20 108.1(3) . .
S19 In10 S20 100.7(2) . .
S16 In10 S20 104.2(3) . .
In2 S2 In1 104.27(17) . .
In3 S3 In1 105.83(19) . .
In4 S4 In1 104.90(16) . .
In2 S5 In5 104.1(2) . .
In3 S6 In6 110.75(16) . .
In3 S6 In2 109.59(16) . .
In6 S6 In2 110.16(18) . .
In2 S7 In7 108.22(15) . .
In2 S7 In4 111.17(17) . .
In7 S7 In4 109.09(17) . .
In3 S8 In8 105.01(17) . .
In3 S9 In9 109.13(14) . .
In3 S9 In4 109.48(14) . .
In9 S9 In4 108.29(17) . .
In4 S10 In10 103.93(16) . .
In6 S12 In5 104.70(17) . .
In5 S13 In7 105.5(2) . .
In6 S14 In8 105.27(15) . .
In6 S15 In9 107.92(18) . .
In6 S15 In7 109.05(19) . .
In9 S15 In7 111.77(16) . .
In7 S16 In10 103.9(2) . .
In9 S18 In8 104.32(16) . .
In9 S19 In10 105.5(2) . .
N1 Ni1 N6 92.0(5) . .
N1 Ni1 N5 95.5(5) . .
N6 Ni1 N5 78.6(5) . .
N1 Ni1 N2 79.3(6) . .
N6 Ni1 N2 94.9(5) . .
N5 Ni1 N2 171.6(6) . .
N1 Ni1 N4 170.6(7) . .
N6 Ni1 N4 94.9(8) . .
N5 Ni1 N4 92.3(6) . .
N2 Ni1 N4 93.6(7) . .
N1 Ni1 N3 98.3(6) . .
N6 Ni1 N3 168.0(5) . .
N5 Ni1 N3 94.2(5) . .
N2 Ni1 N3 93.1(5) . .
N4 Ni1 N3 75.7(8) . .
N11 Ni2 N9 92.6(8) . .
N11 Ni2 N8 174.2(6) . .
N9 Ni2 N8 90.6(6) . .
N11 Ni2 N7 95.8(8) . .
N9 Ni2 N7 97.8(6) . .
N8 Ni2 N7 79.0(8) . .
N11 Ni2 N12 77.6(8) . .
N9 Ni2 N12 167.9(6) . .
N8 Ni2 N12 99.8(6) . .
N7 Ni2 N12 90.3(6) . .
N11 Ni2 N10 88.7(6) . .
N9 Ni2 N10 79.0(5) . .
N8 Ni2 N10 96.7(6) . .
N7 Ni2 N10 174.6(7) . .
N12 Ni2 N10 93.6(5) . .
N16 Ni3 N15 78.6(9) . .
N16 Ni3 N17 95.8(7) . .
N15 Ni3 N17 94.8(8) . .
N16 Ni3 N14 94.5(8) . .
N15 Ni3 N14 90.0(8) . .
N17 Ni3 N14 169.3(9) . .
N16 Ni3 N18 89.7(7) . .
N15 Ni3 N18 167.4(9) . .
N17 Ni3 N18 81.8(8) . .
N14 Ni3 N18 95.5(8) . .
N16 Ni3 N13 171.1(7) . .
N15 Ni3 N13 94.8(9) . .
N17 Ni3 N13 90.6(10) . .
N14 Ni3 N13 79.4(9) . .
N18 Ni3 N13 97.3(7) . .
C1 N1 C5 119.1(16) . .
C1 N1 Ni1 127.5(11) . .
C5 N1 Ni1 113.4(13) . .
C6 N2 C10 119.5(17) . .
C6 N2 Ni1 126.7(14) . .
C10 N2 Ni1 113.5(13) . .
C21 N5 C25 116.0(15) . .
C21 N5 Ni1 127.5(13) . .
C25 N5 Ni1 116.3(10) . .
C30 N6 C26 116.7(15) . .
C30 N6 Ni1 114.5(11) . .
C26 N6 Ni1 128.6(12) . .
C35 N7 C31 116(2) . .
C35 N7 Ni2 116.6(17) . .
C31 N7 Ni2 125.7(19) . .
C36 N8 C40 115.4(19) . .
C36 N8 Ni2 129.5(14) . .
C40 N8 Ni2 114.6(15) . .
C41 N9 C45 120.3(15) . .
C41 N9 Ni2 123.3(12) . .
C45 N9 Ni2 116.1(11) . .
C50 N10 C46 120.8(14) . .
C50 N10 Ni2 113.6(11) . .
C46 N10 Ni2 125.5(10) . .
C55 N11 C51 112(2) . .
C55 N11 Ni2 121(2) . .
C51 N11 Ni2 126.6(18) . .
C56 N12 C60 119.9(18) . .
C56 N12 Ni2 124.7(13) . .
C60 N12 Ni2 115.3(16) . .
C66 N14 C70 119(3) . .
C66 N14 Ni3 124(2) . .
C70 N14 Ni3 116.2(19) . .
C75 N15 C71 114(2) . .
C75 N15 Ni3 118(2) . .
C71 N15 Ni3 127(2) . .
C86 N18 C90 120(2) . .
C86 N18 Ni3 124.5(17) . .
C90 N18 Ni3 115.2(14) . .
N1 C1 C2 126.6(17) . .
N1 C1 H1 116.7 . .
C2 C1 H1 116.7 . .
C1 C2 C3 116(2) . .
C1 C2 H2 122.2 . .
C3 C2 H2 122.2 . .
C4 C3 C2 120.1(19) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 122.2(18) . .
C3 C4 H4 118.9 . .
C5 C4 H4 118.9 . .
N1 C5 C10 117.1(17) . .
N1 C5 C4 116.3(19) . .
C10 C5 C4 126.4(17) . .
N2 C6 C7 117(2) . .
N2 C6 H6 121.3 . .
C7 C6 H6 121.3 . .
C8 C7 C6 126(2) . .
C8 C7 H7 117.1 . .
C6 C7 H7 117.1 . .
C7 C8 C9 116(2) . .
C7 C8 H8 122.0 . .
C9 C8 H8 122.0 . .
C8 C9 C10 120(2) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
N2 C10 C5 116.5(18) . .
N2 C10 C9 122(2) . .
C5 C10 C9 122(2) . .
C11 N3 C15 132.7(19) . .
C11 N3 Ni1 116.3(13) . .
C15 N3 Ni1 111.0(13) . .
N3 C11 C12 117(2) . .
N3 C11 H11 121.7 . .
C12 C11 H11 121.7 . .
C13 C12 C11 110(2) . .
C13 C12 H12 124.9 . .
C11 C12 H12 124.9 . .
C12 C13 C14 134(2) . .
C12 C13 H13 113.1 . .
C14 C13 H13 113.1 . .
C15 C14 C13 107(2) . .
C15 C14 H14 126.5 . .
C13 C14 H14 126.5 . .
C20 C15 N3 116(2) . .
C20 C15 C14 125(3) . .
N3 C15 C14 119(2) . .
C20 N4 C16 124(3) . .
C20 N4 Ni1 114(2) . .
C16 N4 Ni1 122(2) . .
N4 C16 C17 118(3) . .
N4 C16 H16 121.0 . .
C17 C16 H16 121.0 . .
C18 C17 C16 111(3) . .
C18 C17 H17 124.5 . .
C16 C17 H17 124.5 . .
C19 C18 C17 136(3) . .
C19 C18 H18 111.8 . .
C17 C18 H18 111.8 . .
C18 C19 C20 106(3) . .
C18 C19 H19 127.2 . .
C20 C19 H19 127.2 . .
N4 C20 C15 123(3) . .
N4 C20 C19 124(3) . .
C15 C20 C19 112(3) . .
N5 C21 C22 124.8(19) . .
N5 C21 H21 117.6 . .
C22 C21 H21 117.6 . .
C23 C22 C21 116(2) . .
C23 C22 H22 122.0 . .
C21 C22 H22 122.0 . .
C22 C23 C24 123(2) . .
C22 C23 H23 118.3 . .
C24 C23 H23 118.3 . .
C23 C24 C25 115.6(19) . .
C23 C24 H24 122.2 . .
C25 C24 H24 122.2 . .
N5 C25 C24 124.1(16) . .
N5 C25 C30 113.7(14) . .
C24 C25 C30 122.2(17) . .
C27 C26 N6 125.7(19) . .
C27 C26 H26 117.2 . .
N6 C26 H26 117.2 . .
C26 C27 C28 119(2) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
C27 C28 C29 120(2) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C28 C29 C30 118.2(19) . .
C28 C29 H29 120.9 . .
C30 C29 H29 120.9 . .
N6 C30 C29 120.4(16) . .
N6 C30 C25 116.4(15) . .
C29 C30 C25 123.2(16) . .
N7 C31 C32 122(3) . .
N7 C31 H31 118.9 . .
C32 C31 H31 118.9 . .
C33 C32 C31 118(3) . .
C33 C32 H32 121.0 . .
C31 C32 H32 121.0 . .
C32 C33 C34 121(3) . .
C32 C33 H33 119.6 . .
C34 C33 H33 119.6 . .
C35 C34 C33 115(3) . .
C35 C34 H34 122.6 . .
C33 C34 H34 122.6 . .
N7 C35 C34 128(3) . .
N7 C35 C40 115(2) . .
C34 C35 C40 118(3) . .
N8 C36 C37 128(2) . .
N8 C36 H36 116.0 . .
C37 C36 H36 116.0 . .
C36 C37 C38 120(3) . .
C36 C37 H37 120.2 . .
C38 C37 H37 120.2 . .
C37 C38 C39 116(2) . .
C37 C38 H38 121.8 . .
C39 C38 H38 121.8 . .
C40 C39 C38 119(2) . .
C40 C39 H39 120.4 . .
C38 C39 H39 120.4 . .
C39 C40 N8 121(2) . .
C39 C40 C35 125(2) . .
N8 C40 C35 114(2) . .
N9 C41 C42 119.5(18) . .
N9 C41 H41 120.2 . .
C42 C41 H41 120.2 . .
C43 C42 C41 119(2) . .
C43 C42 H42 120.7 . .
C41 C42 H42 120.7 . .
C44 C43 C42 119.9(19) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C43 C44 C45 117.8(17) . .
C43 C44 H44 121.1 . .
C45 C44 H44 121.1 . .
N9 C45 C44 123.7(16) . .
N9 C45 C50 113.9(14) . .
C44 C45 C50 122.4(15) . .
N10 C46 C47 121.8(15) . .
N10 C46 H46 119.1 . .
C47 C46 H46 119.1 . .
C46 C47 C48 118.5(17) . .
C46 C47 H47 120.8 . .
C48 C47 H47 120.8 . .
C49 C48 C47 119.9(17) . .
C49 C48 H48 120.1 . .
C47 C48 H48 120.1 . .
C48 C49 C50 119.7(16) . .
C48 C49 H49 120.2 . .
C50 C49 H49 120.2 . .
N10 C50 C49 119.3(15) . .
N10 C50 C45 117.0(14) . .
C49 C50 C45 123.6(14) . .
C52 C51 N11 128(3) . .
C52 C51 H51 115.8 . .
N11 C51 H51 115.8 . .
C51 C52 C53 114(3) . .
C51 C52 H52 123.1 . .
C53 C52 H52 123.1 . .
C52 C53 C54 122(3) . .
C52 C53 H53 119.2 . .
C54 C53 H53 119.2 . .
C55 C54 C53 114(3) . .
C55 C54 H54 122.9 . .
C53 C54 H54 122.9 . .
N11 C55 C54 130(3) . .
N11 C55 C60 111(3) . .
C54 C55 C60 118(3) . .
N12 C56 C57 124.7(19) . .
N12 C56 H56 117.7 . .
C57 C56 H56 117.7 . .
C56 C57 C58 116(2) . .
C56 C57 H57 122.0 . .
C58 C57 H57 122.0 . .
C59 C58 C57 118(2) . .
C59 C58 H58 121.2 . .
C57 C58 H58 121.2 . .
C58 C59 C60 124(3) . .
C58 C59 H59 118.0 . .
C60 C59 H59 118.0 . .
N12 C60 C59 118(2) . .
N12 C60 C55 114(2) . .
C59 C60 C55 129(3) . .
C65 N13 C61 137(3) . .
C65 N13 Ni3 106(2) . .
C61 N13 Ni3 116(2) . .
C62 C61 N13 92(3) . .
C62 C61 H61 134.0 . .
N13 C61 H61 134.0 . .
C61 C62 C63 150(3) . .
C61 C62 H62 105.0 . .
C63 C62 H62 105.0 . .
C64 C63 C62 101(3) . .
C64 C63 H63 129.4 . .
C62 C63 H63 129.4 . .
C63 C64 C65 126(3) . .
C63 C64 H64 117.2 . .
C65 C64 H64 117.2 . .
N13 C65 C64 114(3) . .
N13 C65 C70 123(3) . .
C64 C65 C70 123(3) . .
N14 C66 C67 124(3) . .
N14 C66 H66 118.0 . .
C67 C66 H66 118.0 . .
C68 C67 C66 113(3) . .
C68 C67 H67 123.4 . .
C66 C67 H67 123.4 . .
C67 C68 C69 127(3) . .
C67 C68 H68 116.5 . .
C69 C68 H68 116.5 . .
C68 C69 C70 109(3) . .
C68 C69 H69 125.5 . .
C70 C69 H69 125.5 . .
N14 C70 C69 126(3) . .
N14 C70 C65 114(3) . .
C69 C70 C65 120(3) . .
N15 C71 C72 126(3) . .
N15 C71 H71 117.0 . .
C72 C71 H71 117.0 . .
C73 C72 C71 118(3) . .
C73 C72 H72 121.0 . .
C71 C72 H72 121.0 . .
C72 C73 C74 119(3) . .
C72 C73 H73 120.3 . .
C74 C73 H73 120.3 . .
C73 C74 C75 116(3) . .
C73 C74 H74 121.9 . .
C75 C74 H74 121.9 . .
N15 C75 C80 109(2) . .
N15 C75 C74 126(3) . .
C80 C75 C74 124(3) . .
C76 N16 C80 120.0 . .
C76 N16 Ni3 127.9(8) . .
C80 N16 Ni3 111.9(8) . .
N16 C76 C77 120.0 . .
N16 C76 H76 120.0 . .
C77 C76 H76 120.0 . .
C76 C77 C78 120.0 . .
C76 C77 H77 120.0 . .
C78 C77 H77 120.0 . .
C79 C78 C77 120.0 . .
C79 C78 H78 120.0 . .
C77 C78 H78 120.0 . .
C80 C79 C78 120.0 . .
C80 C79 H79 120.0 . .
C78 C79 H79 120.0 . .
C79 C80 N16 120.0 . .
C79 C80 C75 118.8(16) . .
N16 C80 C75 121.1(16) . .
C81 N17 C85 117(2) . .
C81 N17 Ni3 134.7(18) . .
C85 N17 Ni3 108.4(16) . .
N17 C81 C82 127(3) . .
N17 C81 H81 116.6 . .
C82 C81 H81 116.6 . .
C83 C82 C81 122(3) . .
C83 C82 H82 119.2 . .
C81 C82 H82 119.2 . .
C82 C83 C84 118(3) . .
C82 C83 H83 120.8 . .
C84 C83 H83 120.8 . .
C85 C84 C83 116(2) . .
C85 C84 H84 121.9 . .
C83 C84 H84 121.9 . .
N17 C85 C84 119(2) . .
N17 C85 C90 122(2) . .
C84 C85 C90 119(2) . .
N18 C86 C87 124(3) . .
N18 C86 H86 117.9 . .
C87 C86 H86 117.9 . .
C88 C87 C86 115(2) . .
C88 C87 H87 122.6 . .
C86 C87 H87 122.6 . .
C89 C88 C87 119(2) . .
C89 C88 H88 120.6 . .
C87 C88 H88 120.6 . .
C88 C89 C90 126(3) . .
C88 C89 H89 116.9 . .
C90 C89 H89 116.9 . .
C89 C90 N18 116(2) . .
C89 C90 C85 133(3) . .
N18 C90 C85 110(2) . .
C91 N19 C95 111(2) . .
C92 C91 N19 122(3) . .
C92 C91 H91 119.2 . .
N19 C91 H91 119.2 . .
C93 C92 C91 120(3) . .
C93 C92 H92 120.0 . .
C91 C92 H92 120.0 . .
C92 C93 C94 127(3) . .
C92 C93 H93 116.6 . .
C94 C93 H93 116.6 . .
C93 C94 C95 118(3) . .
C93 C94 H94 121.1 . .
C95 C94 H94 121.1 . .
C94 C95 C95 123(4) . 3_465
C94 C95 N19 122(2) . .
C95 C95 N19 114(4) 3_465 .
C96 N20 C100 120.0 . .
C97 C96 N20 120.0 . .
C97 C96 H96 120.0 . .
N20 C96 H96 120.0 . .
C96 C97 C98 120.0 . .
C96 C97 H97 120.0 . .
C98 C97 H97 120.0 . .
C99 C98 C97 120.0 . .
C99 C98 H98 120.0 . .
C97 C98 H98 120.0 . .
C100 C99 C98 120.0 . .
C100 C99 H99 120.0 . .
C98 C99 H99 120.0 . .
C99 C100 N20 120.0 . .
C99 C100 C100 114(4) . 3_666
N20 C100 C100 126(4) . 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 S2 2.434(5) .
In1 S4 2.452(5) .
In1 S3 2.458(5) .
In1 S1 2.481(5) .
In2 S5 2.407(5) .
In2 S2 2.411(5) .
In2 S7 2.506(5) .
In2 S6 2.518(4) .
In3 S3 2.408(5) .
In3 S8 2.419(4) .
In3 S6 2.488(5) .
In3 S9 2.495(4) .
In4 S4 2.406(5) .
In4 S10 2.415(5) .
In4 S7 2.511(5) .
In4 S9 2.515(4) .
In5 S13 2.403(8) .
In5 S5 2.436(6) .
In5 S12 2.451(5) .
In5 S11 2.479(6) .
In6 S12 2.401(5) .
In6 S14 2.407(4) .
In6 S15 2.482(5) .
In6 S6 2.507(5) .
In7 S13 2.404(6) .
In7 S16 2.425(7) .
In7 S7 2.507(5) .
In7 S15 2.519(4) .
In8 S8 2.440(5) .
In8 S14 2.441(4) .
In8 S18 2.442(5) .
In8 S17 2.488(4) .
In9 S19 2.401(5) .
In9 S18 2.419(4) .
In9 S15 2.497(5) .
In9 S9 2.508(4) .
In10 S10 2.437(5) .
In10 S19 2.438(5) .
In10 S16 2.446(7) .
In10 S20 2.474(7) .
Ni1 N1 2.051(14) .
Ni1 N6 2.074(13) .
Ni1 N5 2.083(12) .
Ni1 N2 2.099(14) .
Ni1 N4 2.10(2) .
Ni1 N3 2.114(13) .
Ni2 N11 1.953(19) .
Ni2 N9 2.061(13) .
Ni2 N8 2.064(14) .
Ni2 N7 2.071(16) .
Ni2 N12 2.072(13) .
Ni2 N10 2.083(12) .
Ni3 N16 1.941(14) .
Ni3 N15 2.065(18) .
Ni3 N17 2.08(2) .
Ni3 N14 2.09(2) .
Ni3 N18 2.090(16) .
Ni3 N13 2.30(2) .
N1 C1 1.32(2) .
N1 C5 1.397(19) .
N2 C6 1.31(2) .
N2 C10 1.36(2) .
N5 C21 1.318(18) .
N5 C25 1.320(18) .
N6 C30 1.338(19) .
N6 C26 1.343(19) .
N7 C35 1.30(3) .
N7 C31 1.31(2) .
N8 C36 1.32(2) .
N8 C40 1.38(2) .
N9 C41 1.30(2) .
N9 C45 1.343(18) .
N10 C50 1.347(17) .
N10 C46 1.354(18) .
N11 C55 1.32(3) .
N11 C51 1.40(3) .
N12 C56 1.33(2) .
N12 C60 1.34(2) .
N14 C66 1.321(19) .
N14 C70 1.378(15) .
N15 C75 1.28(3) .
N15 C71 1.33(3) .
N18 C86 1.30(2) .
N18 C90 1.35(2) .
C1 C2 1.36(2) .
C1 H1 0.9400 .
C2 C3 1.42(2) .
C2 H2 0.9400 .
C3 C4 1.34(2) .
C3 H3 0.9400 .
C4 C5 1.43(2) .
C4 H4 0.9400 .
C5 C10 1.41(2) .
C6 C7 1.40(3) .
C6 H6 0.9400 .
C7 C8 1.34(3) .
C7 H7 0.9400 .
C8 C9 1.34(3) .
C8 H8 0.9400 .
C9 C10 1.41(2) .
C9 H9 0.9400 .
N3 C11 1.32(2) .
N3 C15 1.40(2) .
C11 C12 1.496(16) .
C11 H11 0.9400 .
C12 C13 1.474(17) .
C12 H12 0.9400 .
C13 C14 1.482(17) .
C13 H13 0.9400 .
C14 C15 1.479(16) .
C14 H14 0.9400 .
C15 C20 1.29(3) .
N4 C20 1.24(3) .
N4 C16 1.29(3) .
C16 C17 1.52(3) .
C16 H16 0.9400 .
C17 C18 1.31(3) .
C17 H17 0.9400 .
C18 C19 1.28(3) .
C18 H18 0.9400 .
C19 C20 1.54(3) .
C19 H19 0.9400 .
C21 C22 1.38(2) .
C21 H21 0.9400 .
C22 C23 1.32(3) .
C22 H22 0.9400 .
C23 C24 1.36(2) .
C23 H23 0.9400 .
C24 C25 1.38(2) .
C24 H24 0.9400 .
C25 C30 1.50(2) .
C26 C27 1.33(2) .
C26 H26 0.9400 .
C27 C28 1.34(3) .
C27 H27 0.9400 .
C28 C29 1.38(2) .
C28 H28 0.9400 .
C29 C30 1.44(2) .
C29 H29 0.9400 .
C31 C32 1.42(3) .
C31 H31 0.9400 .
C32 C33 1.35(3) .
C32 H32 0.9400 .
C33 C34 1.37(3) .
C33 H33 0.9400 .
C34 C35 1.37(3) .
C34 H34 0.9400 .
C35 C40 1.51(3) .
C36 C37 1.33(3) .
C36 H36 0.9400 .
C37 C38 1.33(3) .
C37 H37 0.9400 .
C38 C39 1.48(3) .
C38 H38 0.9400 .
C39 C40 1.36(3) .
C39 H39 0.9400 .
C41 C42 1.48(2) .
C41 H41 0.9400 .
C42 C43 1.39(3) .
C42 H42 0.9400 .
C43 C44 1.36(2) .
C43 H43 0.9400 .
C44 C45 1.397(19) .
C44 H44 0.9400 .
C45 C50 1.48(2) .
C46 C47 1.38(2) .
C46 H46 0.9400 .
C47 C48 1.40(2) .
C47 H47 0.9400 .
C48 C49 1.36(2) .
C48 H48 0.9400 .
C49 C50 1.42(2) .
C49 H49 0.9400 .
C51 C52 1.40(3) .
C51 H51 0.9400 .
C52 C53 1.42(3) .
C52 H52 0.9400 .
C53 C54 1.45(3) .
C53 H53 0.9400 .
C54 C55 1.38(3) .
C54 H54 0.9400 .
C55 C60 1.50(3) .
C56 C57 1.36(2) .
C56 H56 0.9400 .
C57 C58 1.42(3) .
C57 H57 0.9400 .
C58 C59 1.35(3) .
C58 H58 0.9400 .
C59 C60 1.37(3) .
C59 H59 0.9400 .
N13 C65 1.32(3) .
N13 C61 1.50(3) .
C61 C62 1.433(19) .
C61 H61 0.9400 .
C62 C63 1.435(19) .
C62 H62 0.9400 .
C63 C64 1.426(19) .
C63 H63 0.9400 .
C64 C65 1.475(19) .
C64 H64 0.9400 .
C65 C70 1.511(18) .
C66 C67 1.457(17) .
C66 H66 0.9400 .
C67 C68 1.451(17) .
C67 H67 0.9400 .
C68 C69 1.462(17) .
C68 H68 0.9400 .
C69 C70 1.478(18) .
C69 H69 0.9400 .
C71 C72 1.40(3) .
C71 H71 0.9400 .
C72 C73 1.35(4) .
C72 H72 0.9400 .
C73 C74 1.36(3) .
C73 H73 0.9400 .
C74 C75 1.45(3) .
C74 H74 0.9400 .
C75 C80 1.39(3) .
N16 C76 1.3900 .
N16 C80 1.3900 .
C76 C77 1.3900 .
C76 H76 0.9400 .
C77 C78 1.3900 .
C77 H77 0.9400 .
C78 C79 1.3900 .
C78 H78 0.9400 .
C79 C80 1.3900 .
C79 H79 0.9400 .
N17 C81 1.23(2) .
N17 C85 1.38(3) .
C81 C82 1.38(3) .
C81 H81 0.9400 .
C82 C83 1.21(3) .
C82 H82 0.9400 .
C83 C84 1.45(3) .
C83 H83 0.9400 .
C84 C85 1.44(3) .
C84 H84 0.9400 .
C85 C90 1.527(17) .
C86 C87 1.40(3) .
C86 H86 0.9400 .
C87 C88 1.37(3) .
C87 H87 0.9400 .
C88 C89 1.29(3) .
C88 H88 0.9400 .
C89 C90 1.34(3) .
C89 H89 0.9400 .
N19 C91 1.45(3) .
N19 C95 1.49(3) .
C91 C92 1.41(3) .
C91 H91 0.9400 .
C92 C93 1.24(3) .
C92 H92 0.9400 .
C93 C94 1.35(3) .
C93 H93 0.9400 .
C94 C95 1.37(3) .
C94 H94 0.9400 .
C95 C95 1.37(4) 3_465
N20 C96 1.3900 .
N20 C100 1.3900 .
C96 C97 1.3900 .
C96 H96 0.9400 .
C97 C98 1.3900 .
C97 H97 0.9400 .
C98 C99 1.3900 .
C98 H98 0.9400 .
C99 C100 1.3900 .
C99 H99 0.9400 .
C100 C100 1.42(3) 3_666
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_4
S5 In2 S2 In1 176.15(18) .
S7 In2 S2 In1 54.5(2) .
S6 In2 S2 In1 -64.1(2) .
S4 In1 S2 In2 -61.9(2) .
S3 In1 S2 In2 70.3(2) .
S1 In1 S2 In2 -176.55(19) .
S8 In3 S3 In1 176.00(18) .
S6 In3 S3 In1 58.1(2) .
S9 In3 S3 In1 -61.8(2) .
S2 In1 S3 In3 -66.9(2) .
S4 In1 S3 In3 66.1(3) .
S1 In1 S3 In3 -179.6(2) .
S10 In4 S4 In1 -179.88(18) .
S7 In4 S4 In1 -63.1(2) .
S9 In4 S4 In1 56.2(2) .
S2 In1 S4 In4 68.7(2) .
S3 In1 S4 In4 -61.8(2) .
S1 In1 S4 In4 -176.60(19) .
S2 In2 S5 In5 177.23(18) .
S7 In2 S5 In5 -61.0(2) .
S6 In2 S5 In5 58.4(3) .
S13 In5 S5 In2 68.0(3) .
S12 In5 S5 In2 -64.9(3) .
S11 In5 S5 In2 -178.8(3) .
S3 In3 S6 In6 -177.95(17) .
S8 In3 S6 In6 61.6(2) .
S9 In3 S6 In6 -58.80(17) .
S3 In3 S6 In2 -56.2(2) .
S8 In3 S6 In2 -176.66(17) .
S9 In3 S6 In2 62.9(2) .
S12 In6 S6 In3 -179.24(18) .
S14 In6 S6 In3 -58.1(2) .
S15 In6 S6 In3 60.93(19) .
S12 In6 S6 In2 59.4(2) .
S14 In6 S6 In2 -179.55(16) .
S15 In6 S6 In2 -60.5(2) .
S5 In2 S6 In3 178.2(2) .
S2 In2 S6 In3 59.2(2) .
S7 In2 S6 In3 -61.0(2) .
S5 In2 S6 In6 -59.7(2) .
S2 In2 S6 In6 -178.74(16) .
S7 In2 S6 In6 61.1(2) .
S5 In2 S7 In7 58.9(2) .
S2 In2 S7 In7 179.59(16) .
S6 In2 S7 In7 -61.6(2) .
S5 In2 S7 In4 178.70(16) .
S2 In2 S7 In4 -60.63(19) .
S6 In2 S7 In4 58.21(19) .
S13 In7 S7 In2 -58.8(2) .
S16 In7 S7 In2 179.55(19) .
S15 In7 S7 In2 62.6(2) .
S13 In7 S7 In4 -179.84(18) .
S16 In7 S7 In4 58.5(2) .
S15 In7 S7 In4 -58.5(2) .
S4 In4 S7 In2 63.62(19) .
S10 In4 S7 In2 -179.43(14) .
S9 In4 S7 In2 -57.10(19) .
S4 In4 S7 In7 -177.13(17) .
S10 In4 S7 In7 -60.17(18) .
S9 In4 S7 In7 62.16(19) .
S3 In3 S8 In8 176.29(19) .
S6 In3 S8 In8 -63.1(2) .
S9 In3 S8 In8 55.9(2) .
S14 In8 S8 In3 67.7(2) .
S18 In8 S8 In3 -61.0(2) .
S17 In8 S8 In3 -176.49(18) .
S3 In3 S9 In9 178.61(16) .
S8 In3 S9 In9 -59.6(2) .
S6 In3 S9 In9 57.82(18) .
S3 In3 S9 In4 60.2(2) .
S8 In3 S9 In4 -177.93(16) .
S6 In3 S9 In4 -60.55(18) .
S19 In9 S9 In3 -178.95(19) .
S18 In9 S9 In3 61.2(2) .
S15 In9 S9 In3 -60.57(19) .
S19 In9 S9 In4 -59.8(2) .
S18 In9 S9 In4 -179.66(16) .
S15 In9 S9 In4 58.54(19) .
S4 In4 S9 In3 -58.8(2) .
S10 In4 S9 In3 178.41(18) .
S7 In4 S9 In3 57.4(2) .
S4 In4 S9 In9 -177.65(16) .
S10 In4 S9 In9 59.5(2) .
S7 In4 S9 In9 -61.53(19) .
S4 In4 S10 In10 175.82(18) .
S7 In4 S10 In10 61.9(2) .
S9 In4 S10 In10 -59.8(2) .
S19 In10 S10 In4 65.8(2) .
S16 In10 S10 In4 -68.3(2) .
S20 In10 S10 In4 176.1(3) .
S14 In6 S12 In5 179.4(2) .
S15 In6 S12 In5 61.3(3) .
S6 In6 S12 In5 -58.0(3) .
S13 In5 S12 In6 -66.4(3) .
S5 In5 S12 In6 65.0(3) .
S11 In5 S12 In6 -177.3(3) .
S5 In5 S13 In7 -70.1(2) .
S12 In5 S13 In7 63.7(2) .
S11 In5 S13 In7 173.7(2) .
S16 In7 S13 In5 -174.7(2) .
S7 In7 S13 In5 63.1(2) .
S15 In7 S13 In5 -56.9(3) .
S12 In6 S14 In8 175.3(2) .
S15 In6 S14 In8 -65.6(2) .
S6 In6 S14 In8 53.8(2) .
S8 In8 S14 In6 -61.6(2) .
S18 In8 S14 In6 71.7(2) .
S17 In8 S14 In6 -175.61(18) .
S12 In6 S15 In9 178.67(16) .
S14 In6 S15 In9 59.87(19) .
S6 In6 S15 In9 -61.41(18) .
S12 In6 S15 In7 -59.7(2) .
S14 In6 S15 In7 -178.52(16) .
S6 In6 S15 In7 60.2(2) .
S19 In9 S15 In6 -179.42(15) .
S18 In9 S15 In6 -59.3(2) .
S9 In9 S15 In6 62.31(17) .
S19 In9 S15 In7 60.7(2) .
S18 In9 S15 In7 -179.18(19) .
S9 In9 S15 In7 -57.6(2) .
S13 In7 S15 In6 57.5(3) .
S16 In7 S15 In6 177.7(2) .
S7 In7 S15 In6 -62.1(2) .
S13 In7 S15 In9 176.8(2) .
S16 In7 S15 In9 -63.0(3) .
S7 In7 S15 In9 57.1(2) .
S13 In7 S16 In10 -178.10(19) .
S7 In7 S16 In10 -57.5(2) .
S15 In7 S16 In10 61.2(2) .
S10 In10 S16 In7 65.3(2) .
S19 In10 S16 In7 -67.5(3) .
S20 In10 S16 In7 -176.9(2) .
S19 In9 S18 In8 -178.1(2) .
S15 In9 S18 In8 62.5(2) .
S9 In9 S18 In8 -59.2(2) .
S8 In8 S18 In9 63.0(2) .
S14 In8 S18 In9 -68.93(19) .
S17 In8 S18 In9 177.53(17) .
S18 In9 S19 In10 -177.2(2) .
S15 In9 S19 In10 -56.6(2) .
S9 In9 S19 In10 62.8(3) .
S10 In10 S19 In9 -69.0(3) .
S16 In10 S19 In9 64.8(3) .
S20 In10 S19 In9 176.2(3) .
N6 Ni1 N1 C1 89.2(15) .
N5 Ni1 N1 C1 10.5(16) .
N2 Ni1 N1 C1 -176.2(16) .
N4 Ni1 N1 C1 -135(4) .
N3 Ni1 N1 C1 -84.6(15) .
N6 Ni1 N1 C5 -93.2(11) .
N5 Ni1 N1 C5 -171.9(11) .
N2 Ni1 N1 C5 1.4(11) .
N4 Ni1 N1 C5 43(5) .
N3 Ni1 N1 C5 93.0(11) .
N1 Ni1 N2 C6 -177.4(18) .
N6 Ni1 N2 C6 -86.3(17) .
N5 Ni1 N2 C6 -125(4) .
N4 Ni1 N2 C6 8.9(18) .
N3 Ni1 N2 C6 84.7(17) .
N1 Ni1 N2 C10 -3.2(12) .
N6 Ni1 N2 C10 87.9(13) .
N5 Ni1 N2 C10 49(4) .
N4 Ni1 N2 C10 -176.9(14) .
N3 Ni1 N2 C10 -101.0(13) .
N1 Ni1 N5 C21 -91.1(14) .
N6 Ni1 N5 C21 178.0(14) .
N2 Ni1 N5 C21 -142(4) .
N4 Ni1 N5 C21 83.5(15) .
N3 Ni1 N5 C21 7.7(14) .
N1 Ni1 N5 C25 84.1(12) .
N6 Ni1 N5 C25 -6.7(11) .
N2 Ni1 N5 C25 33(4) .
N4 Ni1 N5 C25 -101.2(13) .
N3 Ni1 N5 C25 -177.1(12) .
N1 Ni1 N6 C30 -90.8(13) .
N5 Ni1 N6 C30 4.4(12) .
N2 Ni1 N6 C30 -170.2(13) .
N4 Ni1 N6 C30 95.8(13) .
N3 Ni1 N6 C30 58(3) .
N1 Ni1 N6 C26 85.6(18) .
N5 Ni1 N6 C26 -179.2(18) .
N2 Ni1 N6 C26 6.1(19) .
N4 Ni1 N6 C26 -87.9(18) .
N3 Ni1 N6 C26 -126(3) .
N11 Ni2 N7 C35 171.1(16) .
N9 Ni2 N7 C35 -95.5(16) .
N8 Ni2 N7 C35 -6.4(15) .
N12 Ni2 N7 C35 93.5(16) .
N10 Ni2 N7 C35 -42(7) .
N11 Ni2 N7 C31 6.6(18) .
N9 Ni2 N7 C31 100.0(17) .
N8 Ni2 N7 C31 -170.9(17) .
N12 Ni2 N7 C31 -71.0(17) .
N10 Ni2 N7 C31 153(6) .
N11 Ni2 N8 C36 161(7) .
N9 Ni2 N8 C36 -75.3(17) .
N7 Ni2 N8 C36 -173.2(17) .
N12 Ni2 N8 C36 98.5(16) .
N10 Ni2 N8 C36 3.7(17) .
N11 Ni2 N8 C40 -27(8) .
N9 Ni2 N8 C40 96.5(13) .
N7 Ni2 N8 C40 -1.3(12) .
N12 Ni2 N8 C40 -89.7(13) .
N10 Ni2 N8 C40 175.5(12) .
N11 Ni2 N9 C41 91.3(19) .
N8 Ni2 N9 C41 -83.9(19) .
N7 Ni2 N9 C41 -5(2) .
N12 Ni2 N9 C41 127(3) .
N10 Ni2 N9 C41 179.4(19) .
N11 Ni2 N9 C45 -83.2(15) .
N8 Ni2 N9 C45 101.6(14) .
N7 Ni2 N9 C45 -179.4(15) .
N12 Ni2 N9 C45 -48(4) .
N10 Ni2 N9 C45 5.0(13) .
N11 Ni2 N10 C50 91.8(13) .
N9 Ni2 N10 C50 -1.1(12) .
N8 Ni2 N10 C50 -90.4(12) .
N7 Ni2 N10 C50 -55(7) .
N12 Ni2 N10 C50 169.3(12) .
N11 Ni2 N10 C46 -91.6(16) .
N9 Ni2 N10 C46 175.5(16) .
N8 Ni2 N10 C46 86.2(15) .
N7 Ni2 N10 C46 122(7) .
N12 Ni2 N10 C46 -14.1(15) .
N9 Ni2 N11 C55 166.8(17) .
N8 Ni2 N11 C55 -69(8) .
N7 Ni2 N11 C55 -95.0(18) .
N12 Ni2 N11 C55 -6.0(17) .
N10 Ni2 N11 C55 87.9(17) .
N9 Ni2 N11 C51 -6.1(19) .
N8 Ni2 N11 C51 118(7) .
N7 Ni2 N11 C51 92.1(19) .
N12 Ni2 N11 C51 -178.9(19) .
N10 Ni2 N11 C51 -84.9(18) .
N11 Ni2 N12 C56 -176.6(14) .
N9 Ni2 N12 C56 147(3) .
N8 Ni2 N12 C56 -1.9(14) .
N7 Ni2 N12 C56 -80.8(14) .
N10 Ni2 N12 C56 95.5(13) .
N11 Ni2 N12 C60 1.5(13) .
N9 Ni2 N12 C60 -35(3) .
N8 Ni2 N12 C60 176.2(13) .
N7 Ni2 N12 C60 97.4(14) .
N10 Ni2 N12 C60 -86.4(14) .
N16 Ni3 N14 C66 -3(2) .
N15 Ni3 N14 C66 -82(2) .
N17 Ni3 N14 C66 162(4) .
N18 Ni3 N14 C66 87(2) .
N13 Ni3 N14 C66 -177(2) .
N16 Ni3 N14 C70 168.9(18) .
N15 Ni3 N14 C70 90.3(19) .
N17 Ni3 N14 C70 -26(5) .
N18 Ni3 N14 C70 -101.0(18) .
N13 Ni3 N14 C70 -4.6(17) .
N16 Ni3 N15 C75 -9.2(19) .
N17 Ni3 N15 C75 -104(2) .
N14 Ni3 N15 C75 85(2) .
N18 Ni3 N15 C75 -31(5) .
N13 Ni3 N15 C75 165(2) .
N16 Ni3 N15 C71 -177(2) .
N17 Ni3 N15 C71 88(2) .
N14 Ni3 N15 C71 -83(2) .
N18 Ni3 N15 C71 161(3) .
N13 Ni3 N15 C71 -4(2) .
N16 Ni3 N18 C86 89(2) .
N15 Ni3 N18 C86 110(4) .
N17 Ni3 N18 C86 -175(2) .
N14 Ni3 N18 C86 -5(2) .
N13 Ni3 N18 C86 -85(2) .
N16 Ni3 N18 C90 -82.5(17) .
N15 Ni3 N18 C90 -62(5) .
N17 Ni3 N18 C90 13.4(17) .
N14 Ni3 N18 C90 -177.0(18) .
N13 Ni3 N18 C90 103.0(18) .
C5 N1 C1 C2 -4(3) .
Ni1 N1 C1 C2 173.8(15) .
N1 C1 C2 C3 1(3) .
C1 C2 C3 C4 1(3) .
C2 C3 C4 C5 -1(3) .
C1 N1 C5 C10 178.2(16) .
Ni1 N1 C5 C10 0.4(19) .
C1 N1 C5 C4 3(2) .
Ni1 N1 C5 C4 -174.5(12) .
C3 C4 C5 N1 -1(3) .
C3 C4 C5 C10 -175(2) .
C10 N2 C6 C7 2(3) .
Ni1 N2 C6 C7 175.5(16) .
N2 C6 C7 C8 -3(4) .
C6 C7 C8 C9 2(5) .
C7 C8 C9 C10 0(5) .
C6 N2 C10 C5 179.1(17) .
Ni1 N2 C10 C5 4(2) .
C6 N2 C10 C9 0(3) .
Ni1 N2 C10 C9 -174.5(16) .
N1 C5 C10 N2 -3(2) .
C4 C5 C10 N2 171.1(17) .
N1 C5 C10 C9 175.6(18) .
C4 C5 C10 C9 -10(3) .
C8 C9 C10 N2 -1(4) .
C8 C9 C10 C5 -180(3) .
N1 Ni1 N3 C11 8.2(15) .
N6 Ni1 N3 C11 -140(3) .
N5 Ni1 N3 C11 -87.9(14) .
N2 Ni1 N3 C11 87.9(15) .
N4 Ni1 N3 C11 -179.2(15) .
N1 Ni1 N3 C15 -172.6(13) .
N6 Ni1 N3 C15 39(3) .
N5 Ni1 N3 C15 91.2(13) .
N2 Ni1 N3 C15 -93.0(13) .
N4 Ni1 N3 C15 -0.1(13) .
C15 N3 C11 C12 -8(3) .
Ni1 N3 C11 C12 170.9(16) .
N3 C11 C12 C13 3(3) .
C11 C12 C13 C14 -1(5) .
C12 C13 C14 C15 3(4) .
C11 N3 C15 C20 -176(2) .
Ni1 N3 C15 C20 5(3) .
C11 N3 C15 C14 11(4) .
Ni1 N3 C15 C14 -168.3(17) .
C13 C14 C15 C20 -179(3) .
C13 C14 C15 N3 -7(3) .
N1 Ni1 N4 C20 47(5) .
N6 Ni1 N4 C20 -177.2(18) .
N5 Ni1 N4 C20 -98.5(19) .
N2 Ni1 N4 C20 87.5(19) .
N3 Ni1 N4 C20 -4.8(18) .
N1 Ni1 N4 C16 -126(4) .
N6 Ni1 N4 C16 10(2) .
N5 Ni1 N4 C16 89.0(19) .
N2 Ni1 N4 C16 -85.0(19) .
N3 Ni1 N4 C16 -177(2) .
C20 N4 C16 C17 2(4) .
Ni1 N4 C16 C17 173.4(15) .
N4 C16 C17 C18 6(3) .
C16 C17 C18 C19 -9(5) .
C17 C18 C19 C20 5(5) .
C16 N4 C20 C15 -178(2) .
Ni1 N4 C20 C15 10(4) .
C16 N4 C20 C19 -7(4) .
Ni1 N4 C20 C19 -179.6(18) .
N3 C15 C20 N4 -10(4) .
C14 C15 C20 N4 162(2) .
N3 C15 C20 C19 178.2(17) .
C14 C15 C20 C19 -9(4) .
C18 C19 C20 N4 5(4) .
C18 C19 C20 C15 176(2) .
C25 N5 C21 C22 -2(3) .
Ni1 N5 C21 C22 173.6(14) .
N5 C21 C22 C23 0(3) .
C21 C22 C23 C24 1(4) .
C22 C23 C24 C25 0(3) .
C21 N5 C25 C24 3(2) .
Ni1 N5 C25 C24 -172.7(13) .
C21 N5 C25 C30 -176.6(14) .
Ni1 N5 C25 C30 7.6(17) .
C23 C24 C25 N5 -2(3) .
C23 C24 C25 C30 177.3(17) .
C30 N6 C26 C27 -2(4) .
Ni1 N6 C26 C27 -178(2) .
N6 C26 C27 C28 2(5) .
C26 C27 C28 C29 -1(5) .
C27 C28 C29 C30 0(4) .
C26 N6 C30 C29 1(3) .
Ni1 N6 C30 C29 178.3(14) .
C26 N6 C30 C25 -178.7(17) .
Ni1 N6 C30 C25 -1.9(19) .
C28 C29 C30 N6 -1(3) .
C28 C29 C30 C25 179.4(19) .
N5 C25 C30 N6 -4(2) .
C24 C25 C30 N6 176.5(16) .
N5 C25 C30 C29 176.1(16) .
C24 C25 C30 C29 -4(3) .
C35 N7 C31 C32 4(3) .
Ni2 N7 C31 C32 168.7(16) .
N7 C31 C32 C33 -3(4) .
C31 C32 C33 C34 -2(4) .
C32 C33 C34 C35 5(4) .
C31 N7 C35 C34 -1(3) .
Ni2 N7 C35 C34 -166.5(19) .
C31 N7 C35 C40 178.2(17) .
Ni2 N7 C35 C40 12(2) .
C33 C34 C35 N7 -4(4) .
C33 C34 C35 C40 177(2) .
C40 N8 C36 C37 -7(3) .
Ni2 N8 C36 C37 165.3(18) .
N8 C36 C37 C38 5(4) .
C36 C37 C38 C39 0(4) .
C37 C38 C39 C40 -3(3) .
C38 C39 C40 N8 2(3) .
C38 C39 C40 C35 -176.0(19) .
C36 N8 C40 C39 2(3) .
Ni2 N8 C40 C39 -170.7(16) .
C36 N8 C40 C35 -179.3(16) .
Ni2 N8 C40 C35 8(2) .
N7 C35 C40 C39 165(2) .
C34 C35 C40 C39 -16(3) .
N7 C35 C40 N8 -13(3) .
C34 C35 C40 N8 165.8(19) .
C45 N9 C41 C42 2(3) .
Ni2 N9 C41 C42 -172.3(16) .
N9 C41 C42 C43 -2(4) .
C41 C42 C43 C44 3(4) .
C42 C43 C44 C45 -3(3) .
C41 N9 C45 C44 -2(3) .
Ni2 N9 C45 C44 172.3(14) .
C41 N9 C45 C50 177.7(19) .
Ni2 N9 C45 C50 -8(2) .
C43 C44 C45 N9 3(3) .
C43 C44 C45 C50 -177.1(19) .
C50 N10 C46 C47 -3(3) .
Ni2 N10 C46 C47 -179.4(14) .
N10 C46 C47 C48 1(3) .
C46 C47 C48 C49 1(3) .
C47 C48 C49 C50 0(3) .
C46 N10 C50 C49 4(2) .
Ni2 N10 C50 C49 -179.3(12) .
C46 N10 C50 C45 -179.4(16) .
Ni2 N10 C50 C45 -2.6(19) .
C48 C49 C50 N10 -2(3) .
C48 C49 C50 C45 -178.9(16) .
N9 C45 C50 N10 7(2) .
C44 C45 C50 N10 -173.1(16) .
N9 C45 C50 C49 -176.7(16) .
C44 C45 C50 C49 3(3) .
C55 N11 C51 C52 0(3) .
Ni2 N11 C51 C52 173.1(18) .
N11 C51 C52 C53 -2(4) .
C51 C52 C53 C54 3(3) .
C52 C53 C54 C55 -3(4) .
C51 N11 C55 C54 1(4) .
Ni2 N11 C55 C54 -173(2) .
C51 N11 C55 C60 -177.4(18) .
Ni2 N11 C55 C60 9(3) .
C53 C54 C55 N11 1(4) .
C53 C54 C55 C60 179(2) .
C60 N12 C56 C57 -3(3) .
Ni2 N12 C56 C57 174.9(15) .
N12 C56 C57 C58 5(3) .
C56 C57 C58 C59 -5(3) .
C57 C58 C59 C60 3(4) .
C56 N12 C60 C59 1(3) .
Ni2 N12 C60 C59 -177.5(16) .
C56 N12 C60 C55 -179.4(17) .
Ni2 N12 C60 C55 2(2) .
C58 C59 C60 N12 -1(4) .
C58 C59 C60 C55 179(2) .
N11 C55 C60 N12 -7(3) .
C54 C55 C60 N12 174.7(19) .
N11 C55 C60 C59 173(2) .
C54 C55 C60 C59 -5(4) .
N16 Ni3 N13 C65 -38(5) .
N15 Ni3 N13 C65 -80.4(18) .
N17 Ni3 N13 C65 -175.3(17) .
N14 Ni3 N13 C65 8.7(17) .
N18 Ni3 N13 C65 102.9(18) .
N16 Ni3 N13 C61 131(4) .
N15 Ni3 N13 C61 89.3(17) .
N17 Ni3 N13 C61 -5.6(16) .
N14 Ni3 N13 C61 178.4(17) .
N18 Ni3 N13 C61 -87.4(17) .
C65 N13 C61 C62 -7(4) .
Ni3 N13 C61 C62 -172.7(15) .
N13 C61 C62 C63 3(6) .
C61 C62 C63 C64 4(6) .
C62 C63 C64 C65 -7(4) .
C61 N13 C65 C64 5(4) .
Ni3 N13 C65 C64 171.0(17) .
C61 N13 C65 C70 -178(2) .
Ni3 N13 C65 C70 -12(3) .
C63 C64 C65 N13 5(4) .
C63 C64 C65 C70 -172(3) .
C70 N14 C66 C67 13(4) .
Ni3 N14 C66 C67 -175.0(17) .
N14 C66 C67 C68 -9(4) .
C66 C67 C68 C69 0(4) .
C67 C68 C69 C70 4(4) .
C66 N14 C70 C69 -8(4) .
Ni3 N14 C70 C69 179.5(19) .
C66 N14 C70 C65 172(2) .
Ni3 N14 C70 C65 0(3) .
C68 C69 C70 N14 0(4) .
C68 C69 C70 C65 179(2) .
N13 C65 C70 N14 9(4) .
C64 C65 C70 N14 -174(2) .
N13 C65 C70 C69 -170(2) .
C64 C65 C70 C69 6(4) .
C75 N15 C71 C72 1(4) .
Ni3 N15 C71 C72 169.8(17) .
N15 C71 C72 C73 -1(4) .
C71 C72 C73 C74 0(4) .
C72 C73 C74 C75 1(4) .
C71 N15 C75 C80 -180.0(17) .
Ni3 N15 C75 C80 10(3) .
C71 N15 C75 C74 0(4) .
Ni3 N15 C75 C74 -169.9(15) .
C73 C74 C75 N15 -1(4) .
C73 C74 C75 C80 179(2) .
N15 Ni3 N16 C76 179.5(10) .
N17 Ni3 N16 C76 -86.8(9) .
N14 Ni3 N16 C76 90.4(9) .
N18 Ni3 N16 C76 -5.0(10) .
N13 Ni3 N16 C76 137(4) .
N15 Ni3 N16 C80 5.0(8) .
N17 Ni3 N16 C80 98.7(8) .
N14 Ni3 N16 C80 -84.1(8) .
N18 Ni3 N16 C80 -179.5(8) .
N13 Ni3 N16 C80 -38(5) .
C80 N16 C76 C77 0.0 .
Ni3 N16 C76 C77 -174.1(10) .
N16 C76 C77 C78 0.0 .
C76 C77 C78 C79 0.0 .
C77 C78 C79 C80 0.0 .
C78 C79 C80 N16 0.0 .
C78 C79 C80 C75 176.5(16) .
C76 N16 C80 C79 0.0 .
Ni3 N16 C80 C79 175.0(8) .
C76 N16 C80 C75 -176.4(16) .
Ni3 N16 C80 C75 -1.4(14) .
N15 C75 C80 C79 177.7(15) .
C74 C75 C80 C79 -2(2) .
N15 C75 C80 N16 -6(3) .
C74 C75 C80 N16 174.2(15) .
N16 Ni3 N17 C81 -97(3) .
N15 Ni3 N17 C81 -18(3) .
N14 Ni3 N17 C81 98(5) .
N18 Ni3 N17 C81 174(3) .
N13 Ni3 N17 C81 77(3) .
N16 Ni3 N17 C85 78.0(18) .
N15 Ni3 N17 C85 157.0(19) .
N14 Ni3 N17 C85 -87(5) .
N18 Ni3 N17 C85 -10.8(18) .
N13 Ni3 N17 C85 -108.1(18) .
C85 N17 C81 C82 -6(4) .
Ni3 N17 C81 C82 169(2) .
N17 C81 C82 C83 -4(5) .
C81 C82 C83 C84 12(5) .
C82 C83 C84 C85 -11(4) .
C81 N17 C85 C84 6(4) .
Ni3 N17 C85 C84 -170(2) .
C81 N17 C85 C90 -176(2) .
Ni3 N17 C85 C90 8(3) .
C83 C84 C85 N17 1(4) .
C83 C84 C85 C90 -177(2) .
C90 N18 C86 C87 0(4) .
Ni3 N18 C86 C87 -171.1(18) .
N18 C86 C87 C88 1(4) .
C86 C87 C88 C89 -2(3) .
C87 C88 C89 C90 4(4) .
C88 C89 C90 N18 -2(4) .
C88 C89 C90 C85 -177(2) .
C86 N18 C90 C89 0(3) .
Ni3 N18 C90 C89 172.6(15) .
C86 N18 C90 C85 176(2) .
Ni3 N18 C90 C85 -12(3) .
N17 C85 C90 C89 177(2) .
C84 C85 C90 C89 -5(4) .
N17 C85 C90 N18 2(3) .
C84 C85 C90 N18 -179(2) .
C95 N19 C91 C92 -3(4) .
N19 C91 C92 C93 6(5) .
C91 C92 C93 C94 -3(5) .
C92 C93 C94 C95 -2(5) .
C93 C94 C95 C95 -173(3) 3_465
C93 C94 C95 N19 4(4) .
C91 N19 C95 C94 -2(4) .
C91 N19 C95 C95 176(3) 3_465
C100 N20 C96 C97 0.0 .
N20 C96 C97 C98 0.0 .
C96 C97 C98 C99 0.0 .
C97 C98 C99 C100 0.0 .
C98 C99 C100 N20 0.0 .
C98 C99 C100 C100 177(4) 3_666
C96 N20 C100 C99 0.0 .
C96 N20 C100 C100 -176(5) 3_666
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.004 0.006 0.000 6829.5 296.1
2 0.000 0.732 0.500 517.3 56.8
3 0.061 0.936 0.718 25.8 5.0
4 0.500 0.232 0.500 517.3 56.8
5 0.140 0.889 0.672 8.9 0.8
6 0.361 0.389 0.328 9.0 1.1
7 0.440 0.437 0.281 25.9 5.2
8 0.561 0.436 0.718 25.8 5.0
9 0.640 0.389 0.672 8.9 0.8
10 0.861 0.889 0.328 9.0 1.1
11 0.940 0.937 0.281 25.9 5.2
