#------------------------------------------------------------------------------
#$Date: 2018-09-09 18:38:17 +0300 (Sun, 09 Sep 2018) $
#$Revision: 210641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/40/7104011.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_7104011
loop_
_publ_author_name
'Meyer, Franc'
'Kircher, Peter'
'Pritzkow, Hans'
_publ_section_title
;
 Tetranuclear nickel(II) complexes with genuine μ3-1,1,3 and
 μ4-1,1,3,3 azide bridges
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   6
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              774
_journal_page_last               775
_journal_paper_doi               10.1039/b211486k
_journal_year                    2003
_chemical_formula_sum            'C46.25 H89.5 Cl2 N17 Ni4 O10.75 S8'
_chemical_formula_weight         1618.07
_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                 113.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.140(4)
_cell_length_b                   16.348(3)
_cell_length_c                   22.316(5)
_cell_measurement_temperature    200
_cell_volume                     7068(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43065
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_type   experimental
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         18801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.909
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0570P)²+0.4765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                12291
_reflns_number_total             18801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211486k.txt
_cod_data_source_block           fmmo
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum
'C44 H85 N17 O10 S8 Cl2 Ni4, 0.75(CH3 CO CH3)'
_cod_database_code               7104011
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.266318(18) 0.70970(2) 0.023499(16) 0.01947(8) Uani 1 1 d . C .
Ni2 Ni 0.17922(2) 0.47164(2) 0.054902(18) 0.02488(9) Uani 1 1 d . . .
Ni3 Ni 0.198242(18) 0.67636(2) -0.128173(16) 0.02012(9) Uani 1 1 d . C .
Ni4 Ni 0.322377(19) 0.44842(2) -0.102590(17) 0.02175(9) Uani 1 1 d . . .
S1 S 0.22049(4) 0.76721(5) 0.09900(4) 0.02913(17) Uani 1 1 d . C .
S2 S 0.49708(5) 0.91032(5) 0.05868(4) 0.0423(2) Uani 1 1 d . . .
S4 S 0.08404(5) 0.37332(5) 0.03762(4) 0.0371(2) Uani 1 1 d . C .
S5 S -0.01639(4) 0.84212(5) -0.13397(4) 0.03440(19) Uani 1 1 d . . .
S6 S 0.23478(4) 0.69259(5) -0.21954(3) 0.02780(16) Uani 1 1 d . C .
S7 S 0.33766(4) 0.50835(5) -0.19601(3) 0.02681(16) Uani 1 1 d . . .
S8 S 0.43155(4) 0.37267(5) -0.06686(4) 0.02791(17) Uani 1 1 d . . .
O60 O 0.24991(10) 0.82175(11) -0.01785(9) 0.0256(4) Uani 1 1 d . . .
O61 O 0.19865(10) 0.79931(11) -0.12544(9) 0.0248(4) Uani 1 1 d . . .
N1 N 0.29977(12) 0.60447(13) 0.07474(11) 0.0202(5) Uani 1 1 d . . .
N2 N 0.27174(12) 0.53268(13) 0.08456(11) 0.0230(5) Uani 1 1 d . . .
N3 N 0.36646(12) 0.75019(13) 0.09284(11) 0.0228(5) Uani 1 1 d . . .
N4 N 0.23499(14) 0.40042(15) 0.13876(12) 0.0317(6) Uani 1 1 d . C .
N10 N 0.17101(12) 0.66501(13) -0.04568(10) 0.0219(5) Uani 1 1 d . . .
N11 N 0.14582(12) 0.60493(15) -0.03409(11) 0.0248(5) Uani 1 1 d . C .
N12 N 0.11880(14) 0.54724(16) -0.02423(13) 0.0361(6) Uani 1 1 d . C .
N13 N 0.20612(14) 0.39789(15) -0.00587(13) 0.0324(6) Uani 1 1 d . . .
N14 N 0.25693(14) 0.39948(14) -0.01512(12) 0.0269(5) Uani 1 1 d . . .
N15 N 0.30761(14) 0.39621(16) -0.02467(12) 0.0325(6) Uani 1 1 d . . .
N16 N 0.36498(13) 0.55346(15) -0.04708(11) 0.0274(5) Uani 1 1 d . . .
N17 N 0.33216(12) 0.61153(14) -0.04930(10) 0.0216(5) Uani 1 1 d . . .
N18 N 0.29977(12) 0.67276(14) -0.05161(10) 0.0210(5) Uani 1 1 d . . .
N30 N 0.18243(12) 0.55599(14) -0.14868(11) 0.0218(5) Uani 1 1 d . . .
N31 N 0.22141(12) 0.48615(13) -0.14080(11) 0.0223(5) Uani 1 1 d . . .
N32 N 0.09267(12) 0.68154(14) -0.20138(11) 0.0240(5) Uani 1 1 d . . .
N33 N 0.27775(13) 0.34621(14) -0.16479(12) 0.0281(6) Uani 1 1 d . . .
C1 C 0.32405(16) 0.48898(18) 0.12840(14) 0.0292(7) Uani 1 1 d . . .
C2 C 0.38539(16) 0.53152(18) 0.14771(14) 0.0294(7) Uani 1 1 d . C .
H2 H 0.4288 0.5156 0.1777 0.029(6) Uiso 1 1 calc R . .
C3 C 0.36734(15) 0.60357(17) 0.11205(13) 0.0232(6) Uani 1 1 d . C .
C4 C 0.41012(14) 0.67517(16) 0.10793(14) 0.0240(6) Uani 1 1 d . C .
H4A H 0.4496 0.6819 0.1491 0.0372(12) Uiso 1 1 calc R . .
H4B H 0.4269 0.6657 0.0739 0.0372(12) Uiso 1 1 calc R . .
C5 C 0.35935(15) 0.77775(18) 0.15351(13) 0.0273(6) Uani 1 1 d . . .
H5A H 0.4003 0.8083 0.1803 0.0372(12) Uiso 1 1 calc R . .
H5B H 0.3564 0.7302 0.1782 0.0372(12) Uiso 1 1 calc R . .
C6 C 0.29592(16) 0.83117(19) 0.13918(15) 0.0321(7) Uani 1 1 d . . .
H6A H 0.2959 0.8764 0.1110 0.0372(12) Uiso 1 1 calc R C .
H6B H 0.2959 0.8532 0.1795 0.0372(12) Uiso 1 1 calc R . .
C7 C 0.39542(16) 0.81541(18) 0.06433(14) 0.0289(7) Uani 1 1 d . A .
H7A H 0.3619 0.8594 0.0491 0.0372(12) Uiso 1 1 calc R . .
H7B H 0.4008 0.7929 0.0264 0.0372(12) Uiso 1 1 calc R . .
C8 C 0.46422(17) 0.8519(2) 0.10960(16) 0.0357(7) Uani 1 1 d . A .
H8A H 0.4964 0.8088 0.1325 0.0372(12) Uiso 1 1 calc R . .
H8B H 0.4580 0.8872 0.1417 0.0372(12) Uiso 1 1 calc R . .
C9 C 0.15660(19) 0.8442(2) 0.05300(16) 0.0427(9) Uani 1 1 d . . .
H9A H 0.1749 0.8753 0.0265 0.0372(12) Uiso 1 1 calc R C .
H9B H 0.1154 0.8164 0.0235 0.0372(12) Uiso 1 1 calc R . .
C10 C 0.5343(4) 0.9984(5) 0.1098(3) 0.061(2) Uani 0.65 1 d P A 1
H10A H 0.5468 1.0389 0.0846 0.0372(12) Uiso 0.65 1 calc PR A 1
H10B H 0.5000 1.0227 0.1230 0.0372(12) Uiso 0.65 1 calc PR A 1
C12 C 0.5974(6) 0.9764(8) 0.1699(5) 0.098(4) Uani 0.65 1 d P A 1
H12A H 0.5873 0.9301 0.1910 0.075(3) Uiso 0.65 1 calc PR A 1
H12B H 0.6103 1.0220 0.1995 0.075(3) Uiso 0.65 1 calc PR A 1
H12C H 0.6348 0.9632 0.1575 0.075(3) Uiso 0.65 1 calc PR A 1
C110 C 0.5813(12) 0.9512(10) 0.1226(11) 0.087(5) Uani 0.35 1 d P A 2
H11A H 0.6027 0.9102 0.1560 0.0372(12) Uiso 0.35 1 calc PR A 2
H11B H 0.6130 0.9643 0.1023 0.0372(12) Uiso 0.35 1 calc PR A 2
C112 C 0.5673(13) 1.0198(12) 0.1499(15) 0.142(10) Uani 0.35 1 d P A 2
H11C H 0.5394 1.0564 0.1160 0.075(3) Uiso 0.35 1 calc PR A 2
H11D H 0.6097 1.0464 0.1766 0.075(3) Uiso 0.35 1 calc PR A 2
H11E H 0.5428 1.0048 0.1764 0.075(3) Uiso 0.35 1 calc PR A 2
C11 C 0.1368(2) 0.9023(3) 0.09399(19) 0.0639(12) Uani 1 1 d . . .
H11C' H 0.1189 0.8722 0.1207 0.075(3) Uiso 1 1 calc R . .
H11D' H 0.1021 0.9392 0.0662 0.075(3) Uiso 1 1 calc R . .
H11E' H 0.1766 0.9328 0.1215 0.075(3) Uiso 1 1 calc R . .
C14 C 0.30790(17) 0.40518(18) 0.14545(16) 0.0350(8) Uani 1 1 d . C .
H14A H 0.3154 0.3653 0.1168 0.0372(12) Uiso 1 1 calc R . .
H14B H 0.3387 0.3922 0.1901 0.0372(12) Uiso 1 1 calc R . .
C15 C 0.20999(19) 0.31453(18) 0.12602(16) 0.0382(8) Uani 1 1 d . . .
H15A H 0.2337 0.2823 0.1651 0.0372(12) Uiso 1 1 calc R C .
H15B H 0.2217 0.2921 0.0915 0.0372(12) Uiso 1 1 calc R . .
C16 C 0.13309(19) 0.3070(2) 0.10634(15) 0.0402(8) Uani 1 1 d . C .
H16A H 0.1222 0.3210 0.1434 0.0372(12) Uiso 1 1 calc R . .
H16B H 0.1193 0.2507 0.0946 0.0372(12) Uiso 1 1 calc R . .
C17 C 0.2278(2) 0.4318(2) 0.19813(15) 0.0434(9) Uani 1 1 d . . .
H17A H 0.2690 0.4176 0.2362 0.0372(12) Uiso 1 1 calc R B 1
H17B H 0.1890 0.4046 0.2024 0.0372(12) Uiso 1 1 calc R B 1
C18 C 0.2166(2) 0.5255(2) 0.19780(19) 0.0386(10) Uani 0.90 1 d P C 1
H18A H 0.2591 0.5530 0.2028 0.0372(12) Uiso 0.90 1 calc PR C 1
H18B H 0.2062 0.5401 0.2350 0.0372(12) Uiso 0.90 1 calc PR C 1
S3 S 0.14796(6) 0.56121(7) 0.12404(6) 0.0335(2) Uani 0.90 1 d P C 1
C19 C 0.0701(2) 0.5257(2) 0.1325(2) 0.0395(9) Uani 0.90 1 d P C 1
H19A H 0.0324 0.5242 0.0896 0.0372(12) Uiso 0.90 1 calc PR C 1
H19B H 0.0776 0.4704 0.1496 0.0372(12) Uiso 0.90 1 calc PR C 1
C21 C 0.0500(2) 0.5791(2) 0.1768(2) 0.0474(10) Uani 0.90 1 d P C 1
H21A H 0.0841 0.5744 0.2208 0.075(3) Uiso 0.90 1 calc PR C 1
H21B H 0.0060 0.5621 0.1752 0.075(3) Uiso 0.90 1 calc PR C 1
H21C H 0.0473 0.6350 0.1627 0.075(3) Uiso 0.90 1 calc PR C 1
C118 C 0.2516(16) 0.5107(18) 0.2140(15) 0.018(7) Uiso 0.10 1 d P C 2
H11I H 0.2935 0.5213 0.2073 0.0372(12) Uiso 0.10 1 calc PR C 2
H11J H 0.2579 0.5260 0.2580 0.0372(12) Uiso 0.10 1 calc PR C 2
S13 S 0.1780(5) 0.5559(6) 0.1536(4) 0.0201(18) Uani 0.10 1 d P C 2
C119 C 0.1062(13) 0.5234(15) 0.1736(13) 0.014(5) Uiso 0.10 1 d P C 2
H11K H 0.1016 0.4643 0.1707 0.0372(12) Uiso 0.10 1 calc PR C 2
H11L H 0.1143 0.5398 0.2178 0.0372(12) Uiso 0.10 1 calc PR C 2
C121 C 0.0388(18) 0.565(2) 0.1236(17) 0.034(8) Uiso 0.10 1 d P C 2
H12D H 0.0352 0.6192 0.1381 0.075(3) Uiso 0.10 1 calc PR C 2
H12E H -0.0006 0.5333 0.1209 0.075(3) Uiso 0.10 1 calc PR C 2
H12F H 0.0406 0.5670 0.0814 0.075(3) Uiso 0.10 1 calc PR C 2
C20 C 0.07698(19) 0.3082(2) -0.03047(16) 0.0424(9) Uani 1 1 d . . .
H20A H 0.0692 0.3419 -0.0685 0.0372(12) Uiso 1 1 calc R C .
H20B H 0.1201 0.2790 -0.0198 0.0372(12) Uiso 1 1 calc R . .
C22 C 0.0181(2) 0.2467(3) -0.04682(19) 0.0627(12) Uani 1 1 d . C .
H22A H 0.0250 0.2141 -0.0089 0.075(3) Uiso 1 1 calc R . .
H22B H 0.0173 0.2119 -0.0817 0.075(3) Uiso 1 1 calc R . .
H22C H -0.0249 0.2754 -0.0601 0.075(3) Uiso 1 1 calc R . .
C31 C 0.17744(15) 0.42490(17) -0.17073(14) 0.0255(6) Uani 1 1 d . . .
C32 C 0.11052(16) 0.45262(17) -0.19938(15) 0.0286(7) Uani 1 1 d . C .
H32 H 0.0710 0.4229 -0.2237 0.029(6) Uiso 1 1 calc R . .
C33 C 0.11557(15) 0.53570(17) -0.18353(14) 0.0257(6) Uani 1 1 d . C .
C34 C 0.06200(15) 0.60053(17) -0.19644(15) 0.0277(6) Uani 1 1 d . C .
H34A H 0.0462 0.6018 -0.1612 0.0372(12) Uiso 1 1 calc R . .
H34B H 0.0227 0.5888 -0.2369 0.0372(12) Uiso 1 1 calc R . .
C35 C 0.04666(15) 0.75009(17) -0.19837(14) 0.0269(6) Uani 1 1 d . C .
H35A H 0.0014 0.7426 -0.2333 0.0372(12) Uiso 1 1 calc R . .
H35B H 0.0652 0.8012 -0.2065 0.0372(12) Uiso 1 1 calc R . .
C36 C 0.03820(17) 0.75742(18) -0.13406(15) 0.0312(7) Uani 1 1 d . . .
H36A H 0.0833 0.7645 -0.0987 0.0372(12) Uiso 1 1 calc R C .
H36B H 0.0185 0.7071 -0.1261 0.0372(12) Uiso 1 1 calc R . .
C37 C 0.09627(16) 0.68574(19) -0.26673(14) 0.0307(7) Uani 1 1 d . C .
H37A H 0.0524 0.7051 -0.2988 0.0372(12) Uiso 1 1 calc R . .
H37B H 0.1042 0.6313 -0.2796 0.0372(12) Uiso 1 1 calc R . .
C38 C 0.15316(16) 0.74198(19) -0.26648(14) 0.0306(7) Uani 1 1 d . . .
H38A H 0.1504 0.7941 -0.2468 0.0372(12) Uiso 1 1 calc R C .
H38B H 0.1487 0.7518 -0.3109 0.0372(12) Uiso 1 1 calc R . .
C39 C 0.04136(19) 0.92732(19) -0.12558(17) 0.0406(8) Uani 1 1 d . . .
H39A H 0.0859 0.9163 -0.0906 0.0372(12) Uiso 1 1 calc R C .
H39B H 0.0480 0.9344 -0.1658 0.0372(12) Uiso 1 1 calc R . .
C40 C 0.29431(17) 0.7779(2) -0.20591(16) 0.0358(8) Uani 1 1 d . . .
H40A H 0.2901 0.8003 -0.2476 0.0372(12) Uiso 1 1 calc R C .
H40B H 0.2829 0.8207 -0.1818 0.0372(12) Uiso 1 1 calc R . .
C41 C 0.0113(2) 1.0039(2) -0.1106(2) 0.0613(12) Uani 1 1 d . C .
H41A H -0.0345 1.0121 -0.1433 0.075(3) Uiso 1 1 calc R . .
H41B H 0.0397 1.0498 -0.1103 0.075(3) Uiso 1 1 calc R . .
H41C H 0.0093 0.9988 -0.0685 0.075(3) Uiso 1 1 calc R . .
C42 C 0.36813(19) 0.7492(2) -0.16745(18) 0.0514(10) Uani 1 1 d . C .
H42A H 0.3734 0.7325 -0.1245 0.075(3) Uiso 1 1 calc R . .
H42B H 0.3995 0.7931 -0.1640 0.075(3) Uiso 1 1 calc R . .
H42C H 0.3780 0.7038 -0.1896 0.075(3) Uiso 1 1 calc R . .
C44 C 0.20686(16) 0.34103(18) -0.16648(16) 0.0322(7) Uani 1 1 d . C .
H44A H 0.2082 0.3140 -0.1273 0.0372(12) Uiso 1 1 calc R . .
H44B H 0.1778 0.3090 -0.2040 0.0372(12) Uiso 1 1 calc R . .
C45 C 0.31862(17) 0.27215(18) -0.13365(16) 0.0343(7) Uani 1 1 d . . .
H45A H 0.3017 0.2262 -0.1633 0.0372(12) Uiso 1 1 calc R . .
H45B H 0.3117 0.2596 -0.0942 0.0372(12) Uiso 1 1 calc R . .
C46 C 0.39518(17) 0.28237(18) -0.11632(16) 0.0340(7) Uani 1 1 d . . .
H46A H 0.4028 0.2859 -0.1563 0.0372(12) Uiso 1 1 calc R . .
H46B H 0.4193 0.2343 -0.0927 0.0372(12) Uiso 1 1 calc R . .
C47 C 0.27489(17) 0.35749(19) -0.23264(14) 0.0332(7) Uani 1 1 d . . .
H47A H 0.2351 0.3282 -0.2632 0.0372(12) Uiso 1 1 calc R . .
H47B H 0.3158 0.3332 -0.2347 0.0372(12) Uiso 1 1 calc R . .
C48 C 0.27026(16) 0.44665(19) -0.25439(14) 0.0318(7) Uani 1 1 d . . .
H48A H 0.2257 0.4687 -0.2598 0.0372(12) Uiso 1 1 calc R . .
H48B H 0.2737 0.4493 -0.2964 0.0372(12) Uiso 1 1 calc R . .
C49 C 0.41331(15) 0.47039(18) -0.20693(14) 0.0275(6) Uani 1 1 d . . .
H49A H 0.4543 0.4827 -0.1681 0.0372(12) Uiso 1 1 calc R . .
H49B H 0.4100 0.4114 -0.2119 0.0372(12) Uiso 1 1 calc R . .
C50 C 0.45241(17) 0.33257(19) 0.01489(15) 0.0343(7) Uani 1 1 d . . .
H50A H 0.4117 0.3078 0.0171 0.0372(12) Uiso 1 1 calc R . .
H50B H 0.4877 0.2908 0.0247 0.0372(12) Uiso 1 1 calc R . .
C51 C 0.42078(18) 0.5074(2) -0.26564(15) 0.0403(8) Uani 1 1 d . . .
H51A H 0.3791 0.4988 -0.3038 0.075(3) Uiso 1 1 calc R . .
H51B H 0.4587 0.4820 -0.2717 0.075(3) Uiso 1 1 calc R . .
H51C H 0.4293 0.5651 -0.2588 0.075(3) Uiso 1 1 calc R . .
C52 C 0.47807(17) 0.4011(2) 0.06461(15) 0.0385(8) Uani 1 1 d . . .
H52A H 0.5197 0.4236 0.0640 0.075(3) Uiso 1 1 calc R . .
H52B H 0.4872 0.3800 0.1074 0.075(3) Uiso 1 1 calc R . .
H52C H 0.4436 0.4431 0.0539 0.075(3) Uiso 1 1 calc R . .
C60 C 0.22705(15) 0.84437(17) -0.07670(14) 0.0243(6) Uani 1 1 d . . .
C61 C 0.23518(19) 0.93405(18) -0.08912(15) 0.0393(8) Uani 1 1 d . . .
H61A H 0.2820 0.9445 -0.0830 0.075(3) Uiso 1 1 calc R . .
H61B H 0.2239 0.9668 -0.0591 0.075(3) Uiso 1 1 calc R . .
H61C H 0.2048 0.9477 -0.1331 0.075(3) Uiso 1 1 calc R . .
Cl10 Cl 0.13440(4) 0.37109(4) 0.30963(4) 0.02986(16) Uani 1 1 d . . .
O10 O 0.10755(13) 0.45265(14) 0.29722(13) 0.0563(7) Uani 1 1 d . . .
O11 O 0.20780(12) 0.37414(15) 0.34303(13) 0.0519(7) Uani 1 1 d . . .
O12 O 0.11628(13) 0.32946(13) 0.24807(10) 0.0406(6) Uani 1 1 d . . .
O13 O 0.10440(15) 0.32844(17) 0.34717(12) 0.0592(8) Uani 1 1 d . . .
Cl20 Cl 0.44395(5) 0.25809(5) 0.70126(4) 0.03877(19) Uani 1 1 d . . .
O20 O 0.4076(2) 0.2580(2) 0.63383(13) 0.0920(12) Uani 1 1 d . . .
O21 O 0.49474(16) 0.32068(17) 0.72244(15) 0.0696(8) Uani 1 1 d . . .
O22 O 0.47622(16) 0.17882(17) 0.71823(14) 0.0735(9) Uani 1 1 d . . .
O23 O 0.3998(2) 0.2669(2) 0.7330(2) 0.1145(15) Uani 1 1 d . . .
O70 O 0.2941(8) 0.4665(11) 0.5718(6) 0.071(3) Uani 0.50 1 d P D 1
C70 C 0.2990(4) 0.4135(4) 0.5450(3) 0.0603(19) Uani 0.50 1 d P D 1
C71 C 0.2462(8) 0.3504(9) 0.5234(7) 0.065(4) Uani 0.50 1 d P D 1
H71A H 0.2136 0.3597 0.5428 0.039(7) Uiso 0.50 1 calc PR D 1
H71B H 0.2673 0.2977 0.5366 0.039(7) Uiso 0.50 1 calc PR D 1
H71C H 0.2227 0.3521 0.4766 0.039(7) Uiso 0.50 1 calc PR D 1
C72 C 0.3549(5) 0.4071(6) 0.5179(4) 0.052(2) Uani 0.50 1 d P D 1
H72A H 0.3335 0.4009 0.4713 0.039(7) Uiso 0.50 1 calc PR D 1
H72B H 0.3837 0.3606 0.5369 0.039(7) Uiso 0.50 1 calc PR D 1
H72C H 0.3825 0.4559 0.5286 0.039(7) Uiso 0.50 1 calc PR D 1
O75 O 0.2722(18) 0.466(2) 0.5834(12) 0.069(8) Uani 0.25 1 d P E 2
C75 C 0.2990(4) 0.4135(4) 0.5450(3) 0.0603(19) Uani 0.25 1 d P E 2
C76 C 0.2665(16) 0.3321(17) 0.5090(12) 0.059(7) Uani 0.25 1 d P E 2
H76A H 0.2557 0.3378 0.4632 0.039(7) Uiso 0.25 1 calc PR E 2
H76B H 0.2251 0.3204 0.5153 0.039(7) Uiso 0.25 1 calc PR E 2
H76C H 0.2989 0.2882 0.5265 0.039(7) Uiso 0.25 1 calc PR E 2
C77 C 0.3606(14) 0.4178(12) 0.5528(8) 0.066(7) Uani 0.25 1 d P E 2
H77A H 0.3775 0.4722 0.5661 0.039(7) Uiso 0.25 1 calc PR E 2
H77B H 0.3645 0.4050 0.5124 0.039(7) Uiso 0.25 1 calc PR E 2
H77C H 0.3875 0.3796 0.5858 0.039(7) Uiso 0.25 1 calc PR E 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O60 Ni1 N1 169.89(9) . . ?
O60 Ni1 N10 92.32(8) . . ?
N1 Ni1 N10 97.67(9) . . ?
O60 Ni1 N18 87.05(8) . . ?
N1 Ni1 N18 92.98(9) . . ?
N10 Ni1 N18 81.30(9) . . ?
O60 Ni1 N3 89.39(8) . . ?
N1 Ni1 N3 80.56(9) . . ?
N10 Ni1 N3 177.00(9) . . ?
N18 Ni1 N3 96.34(9) . . ?
O60 Ni1 S1 85.58(6) . . ?
N1 Ni1 S1 94.73(7) . . ?
N10 Ni1 S1 96.39(7) . . ?
N18 Ni1 S1 172.18(6) . . ?
N3 Ni1 S1 86.20(7) . . ?
N2 Ni2 N13 91.05(10) . . ?
N2 Ni2 N12 99.44(10) . . ?
N13 Ni2 N12 91.49(11) . . ?
N2 Ni2 N4 82.00(10) . . ?
N13 Ni2 N4 93.29(10) . . ?
N12 Ni2 N4 174.99(11) . . ?
N2 Ni2 S3 88.17(7) . . ?
N13 Ni2 S3 178.32(8) . . ?
N12 Ni2 S3 87.17(9) . . ?
N4 Ni2 S3 88.08(8) . . ?
N2 Ni2 S4 166.52(7) . . ?
N13 Ni2 S4 86.49(8) . . ?
N12 Ni2 S4 93.87(8) . . ?
N4 Ni2 S4 84.91(8) . . ?
S3 Ni2 S4 94.61(4) . . ?
N2 Ni2 S13 78.5(2) . . ?
N13 Ni2 S13 164.9(2) . . ?
N12 Ni2 S13 100.9(2) . . ?
N4 Ni2 S13 74.6(2) . . ?
S3 Ni2 S13 15.74(18) . . ?
S4 Ni2 S13 101.1(2) . . ?
O61 Ni3 N30 168.54(9) . . ?
O61 Ni3 N18 90.71(8) . . ?
N30 Ni3 N18 100.15(9) . . ?
O61 Ni3 N10 93.42(8) . . ?
N30 Ni3 N10 91.91(9) . . ?
N18 Ni3 N10 80.83(9) . . ?
O61 Ni3 N32 88.54(8) . . ?
N30 Ni3 N32 80.83(9) . . ?
N18 Ni3 N32 176.48(9) . . ?
N10 Ni3 N32 95.78(9) . . ?
O61 Ni3 S6 85.33(6) . . ?
N30 Ni3 S6 89.76(7) . . ?
N18 Ni3 S6 96.72(7) . . ?
N10 Ni3 S6 177.24(7) . . ?
N32 Ni3 S6 86.65(7) . . ?
N31 Ni4 N15 89.52(10) . . ?
N31 Ni4 N16 97.40(9) . . ?
N15 Ni4 N16 90.86(10) . . ?
N31 Ni4 N33 81.35(9) . . ?
N15 Ni4 N33 92.72(10) . . ?
N16 Ni4 N33 176.19(10) . . ?
N31 Ni4 S7 89.75(7) . . ?
N15 Ni4 S7 178.78(8) . . ?
N16 Ni4 S7 90.20(7) . . ?
N33 Ni4 S7 86.21(7) . . ?
N31 Ni4 S8 166.83(7) . . ?
N15 Ni4 S8 87.56(8) . . ?
N16 Ni4 S8 95.48(7) . . ?
N33 Ni4 S8 85.97(7) . . ?
S7 Ni4 S8 92.95(4) . . ?
C6 S1 C9 100.71(16) . . ?
C6 S1 Ni1 92.86(10) . . ?
C9 S1 Ni1 106.56(11) . . ?
C10 S2 C8 101.7(3) . . ?
C10 S2 C110 37.6(6) . . ?
C8 S2 C110 101.1(6) . . ?
C20 S4 C16 100.63(17) . . ?
C20 S4 Ni2 107.49(11) . . ?
C16 S4 Ni2 95.81(12) . . ?
C36 S5 C39 100.68(15) . . ?
C38 S6 C40 100.95(15) . . ?
C38 S6 Ni3 89.14(10) . . ?
C40 S6 Ni3 111.62(11) . . ?
C48 S7 C49 101.23(14) . . ?
C48 S7 Ni4 93.22(10) . . ?
C49 S7 Ni4 113.67(10) . . ?
C50 S8 C46 100.95(15) . . ?
C50 S8 Ni4 109.07(11) . . ?
C46 S8 Ni4 95.63(11) . . ?
C60 O60 Ni1 131.86(18) . . ?
C60 O61 Ni3 127.60(18) . . ?
C3 N1 N2 108.3(2) . . ?
C3 N1 Ni1 113.91(18) . . ?
N2 N1 Ni1 137.73(18) . . ?
C1 N2 N1 106.7(2) . . ?
C1 N2 Ni2 111.98(18) . . ?
N1 N2 Ni2 141.31(18) . . ?
C4 N3 C5 108.8(2) . . ?
C4 N3 C7 111.2(2) . . ?
C5 N3 C7 112.3(2) . . ?
C4 N3 Ni1 104.47(16) . . ?
C5 N3 Ni1 108.44(17) . . ?
C7 N3 Ni1 111.35(17) . . ?
C17 N4 C15 109.9(2) . . ?
C17 N4 C14 111.4(3) . . ?
C15 N4 C14 110.0(3) . . ?
C17 N4 Ni2 112.3(2) . . ?
C15 N4 Ni2 108.70(19) . . ?
C14 N4 Ni2 104.34(17) . . ?
N11 N10 Ni1 120.17(18) . . ?
N11 N10 Ni3 123.58(19) . . ?
Ni1 N10 Ni3 95.27(10) . . ?
N12 N11 N10 177.5(3) . . ?
N11 N12 Ni2 116.9(2) . . ?
N14 N13 Ni2 128.1(2) . . ?
N13 N14 N15 176.1(3) . . ?
N14 N15 Ni4 126.1(2) . . ?
N17 N16 Ni4 122.3(2) . . ?
N16 N17 N18 178.2(3) . . ?
N17 N18 Ni3 115.37(18) . . ?
N17 N18 Ni1 124.04(18) . . ?
Ni3 N18 Ni1 94.41(9) . . ?
C33 N30 N31 107.7(2) . . ?
C33 N30 Ni3 114.16(18) . . ?
N31 N30 Ni3 137.99(18) . . ?
C31 N31 N30 107.1(2) . . ?
C31 N31 Ni4 112.28(18) . . ?
N30 N31 Ni4 140.55(18) . . ?
C37 N32 C34 107.8(2) . . ?
C37 N32 C35 107.2(2) . . ?
C34 N32 C35 110.4(2) . . ?
C37 N32 Ni3 107.29(18) . . ?
C34 N32 Ni3 104.73(16) . . ?
C35 N32 Ni3 118.88(17) . . ?
C44 N33 C45 110.9(2) . . ?
C44 N33 C47 110.4(2) . . ?
C45 N33 C47 110.6(2) . . ?
C44 N33 Ni4 103.87(17) . . ?
C45 N33 Ni4 108.07(19) . . ?
C47 N33 Ni4 112.84(18) . . ?
N2 C1 C2 110.7(3) . . ?
N2 C1 C14 117.7(3) . . ?
C2 C1 C14 131.5(3) . . ?
C1 C2 C3 103.9(3) . . ?
C1 C2 H2 128.0 . . ?
C3 C2 H2 128.0 . . ?
N1 C3 C2 110.3(3) . . ?
N1 C3 C4 118.2(2) . . ?
C2 C3 C4 131.4(3) . . ?
N3 C4 C3 108.7(2) . . ?
N3 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
N3 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N3 C5 C6 112.5(2) . . ?
N3 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N3 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 S1 107.4(2) . . ?
C5 C6 H6A 110.2 . . ?
S1 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
S1 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
N3 C7 C8 116.3(2) . . ?
N3 C7 H7A 108.2 . . ?
C8 C7 H7A 108.2 . . ?
N3 C7 H7B 108.2 . . ?
C8 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 S2 107.0(2) . . ?
C7 C8 H8A 110.3 . . ?
S2 C8 H8A 110.3 . . ?
C7 C8 H8B 110.3 . . ?
S2 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
C11 C9 S1 114.8(2) . . ?
C11 C9 H9A 108.6 . . ?
S1 C9 H9A 108.6 . . ?
C11 C9 H9B 108.6 . . ?
S1 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
C12 C10 S2 112.2(8) . . ?
C12 C10 H10A 109.3 . . ?
S2 C10 H10A 109.2 . . ?
C12 C10 H10B 108.9 . . ?
S2 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C112 C110 S2 109(2) . . ?
C112 C110 H11A 110.8 . . ?
S2 C110 H11A 110.0 . . ?
C112 C110 H11B 109.2 . . ?
S2 C110 H11B 110.0 . . ?
H11A C110 H11B 108.4 . . ?
C110 C112 H11C 110.2 . . ?
C110 C112 H11D 109.7 . . ?
H11C C112 H11D 109.5 . . ?
C110 C112 H11E 108.6 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C9 C11 H11C 109.5 . . ?
C9 C11 H11D 109.5 . . ?
H11C C11 H11D 109.5 . . ?
C9 C11 H11E 109.5 . . ?
H11C C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
N4 C14 C1 110.7(2) . . ?
N4 C14 H14A 109.5 . . ?
C1 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
C1 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N4 C15 C16 113.0(3) . . ?
N4 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N4 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 S4 112.3(2) . . ?
C15 C16 H16A 109.1 . . ?
S4 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
S4 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C118 C17 N4 113.2(13) . . ?
C118 C17 C18 27.8(12) . . ?
N4 C17 C18 114.0(3) . . ?
C118 C17 H17A 83.7 . . ?
N4 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
C118 C17 H17B 129.8 . . ?
N4 C17 H17B 108.7 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 S3 113.0(3) . . ?
C17 C18 H18A 109.0 . . ?
S3 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
S3 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18 S3 C19 103.5(2) . . ?
C18 S3 Ni2 93.50(13) . . ?
C19 S3 Ni2 111.30(13) . . ?
C21 C19 S3 112.8(3) . . ?
C21 C19 H19A 109.1 . . ?
S3 C19 H19A 109.0 . . ?
C21 C19 H19B 109.0 . . ?
S3 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C17 C118 S13 94.3(17) . . ?
C17 C118 H11I 112.9 . . ?
S13 C118 H11I 112.9 . . ?
C17 C118 H11J 112.9 . . ?
S13 C118 H11J 112.9 . . ?
H11I C118 H11J 110.3 . . ?
C118 S13 C119 104.9(13) . . ?
C118 S13 Ni2 97.0(10) . . ?
C119 S13 Ni2 110.1(9) . . ?
C121 C119 S13 108.0(19) . . ?
C121 C119 H11K 110.2 . . ?
S13 C119 H11K 110.1 . . ?
C121 C119 H11L 110.0 . . ?
S13 C119 H11L 110.1 . . ?
H11K C119 H11L 108.4 . . ?
C119 C121 H12D 109.9 . . ?
C119 C121 H12E 109.8 . . ?
H12D C121 H12E 109.1 . . ?
C119 C121 H12F 109.8 . . ?
H12D C121 H12F 109.1 . . ?
H12E C121 H12F 109.1 . . ?
C22 C20 S4 111.9(3) . . ?
C22 C20 H20A 109.2 . . ?
S4 C20 H20A 109.2 . . ?
C22 C20 H20B 109.2 . . ?
S4 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N31 C31 C32 111.3(2) . . ?
N31 C31 C44 117.6(3) . . ?
C32 C31 C44 131.1(3) . . ?
C31 C32 C33 104.0(3) . . ?
C31 C32 H32 128.0 . . ?
C33 C32 H32 128.0 . . ?
N30 C33 C32 109.9(3) . . ?
N30 C33 C34 118.3(2) . . ?
C32 C33 C34 131.8(3) . . ?
C33 C34 N32 108.9(2) . . ?
C33 C34 H34A 109.9 . . ?
N32 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
N32 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
N32 C35 C36 115.1(2) . . ?
N32 C35 H35A 108.5 . . ?
C36 C35 H35A 108.5 . . ?
N32 C35 H35B 108.5 . . ?
C36 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 S5 112.3(2) . . ?
C35 C36 H36A 109.2 . . ?
S5 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
S5 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
N32 C37 C38 112.1(2) . . ?
N32 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
N32 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 S6 107.7(2) . . ?
C37 C38 H38A 110.2 . . ?
S6 C38 H38A 110.2 . . ?
C37 C38 H38B 110.2 . . ?
S6 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C41 C39 S5 109.6(3) . . ?
C41 C39 H39A 109.7 . . ?
S5 C39 H39A 109.7 . . ?
C41 C39 H39B 109.8 . . ?
S5 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C42 C40 S6 110.0(2) . . ?
C42 C40 H40A 109.7 . . ?
S6 C40 H40A 109.7 . . ?
C42 C40 H40B 109.7 . . ?
S6 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N33 C44 C31 109.8(2) . . ?
N33 C44 H44A 109.7 . . ?
C31 C44 H44A 109.7 . . ?
N33 C44 H44B 109.7 . . ?
C31 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
N33 C45 C46 113.0(2) . . ?
N33 C45 H45A 109.0 . . ?
C46 C45 H45A 109.0 . . ?
N33 C45 H45B 109.0 . . ?
C46 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 S8 113.2(2) . . ?
C45 C46 H46A 108.9 . . ?
S8 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
S8 C46 H46B 108.9 . . ?
H46A C46 H46B 107.8 . . ?
N33 C47 C48 114.2(2) . . ?
N33 C47 H47A 108.7 . . ?
C48 C47 H47A 108.7 . . ?
N33 C47 H47B 108.7 . . ?
C48 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 S7 111.9(2) . . ?
C47 C48 H48A 109.2 . . ?
S7 C48 H48A 109.3 . . ?
C47 C48 H48B 109.2 . . ?
S7 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C51 C49 S7 112.5(2) . . ?
C51 C49 H49A 109.1 . . ?
S7 C49 H49A 109.1 . . ?
C51 C49 H49B 109.1 . . ?
S7 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
C52 C50 S8 109.9(2) . . ?
C52 C50 H50A 109.7 . . ?
S8 C50 H50A 109.7 . . ?
C52 C50 H50B 109.7 . . ?
S8 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O61 C60 O60 125.7(3) . . ?
O61 C60 C61 117.5(3) . . ?
O60 C60 C61 116.8(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O13 Cl10 O11 110.96(17) . . ?
O13 Cl10 O10 109.59(18) . . ?
O11 Cl10 O10 109.41(15) . . ?
O13 Cl10 O12 108.64(15) . . ?
O11 Cl10 O12 109.44(15) . . ?
O10 Cl10 O12 108.78(15) . . ?
O23 Cl20 O20 111.1(3) . . ?
O23 Cl20 O21 109.2(2) . . ?
O20 Cl20 O21 112.2(2) . . ?
O23 Cl20 O22 107.7(2) . . ?
O20 Cl20 O22 106.35(19) . . ?
O21 Cl20 O22 110.17(19) . . ?
O70 C70 C71 121.5(12) . . ?
O70 C70 C72 122.1(11) . . ?
C71 C70 C72 115.7(7) . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
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 O60 2.0176(19) . ?
Ni1 N1 2.030(2) . ?
Ni1 N10 2.118(2) . ?
Ni1 N18 2.150(2) . ?
Ni1 N3 2.166(2) . ?
Ni1 S1 2.4430(9) . ?
Ni2 N2 2.055(2) . ?
Ni2 N13 2.058(3) . ?
Ni2 N12 2.115(3) . ?
Ni2 N4 2.117(3) . ?
Ni2 S3 2.4036(12) . ?
Ni2 S4 2.4817(10) . ?
Ni2 S13 2.606(8) . ?
Ni3 O61 2.0109(19) . ?
Ni3 N30 2.018(2) . ?
Ni3 N18 2.143(2) . ?
Ni3 N10 2.146(2) . ?
Ni3 N32 2.177(3) . ?
Ni3 S6 2.4667(9) . ?
Ni4 N31 2.051(2) . ?
Ni4 N15 2.070(2) . ?
Ni4 N16 2.098(2) . ?
Ni4 N33 2.136(2) . ?
Ni4 S7 2.4391(9) . ?
Ni4 S8 2.4542(10) . ?
S1 C6 1.815(3) . ?
S1 C9 1.831(3) . ?
S2 C10 1.810(8) . ?
S2 C8 1.822(3) . ?
S2 C110 1.90(2) . ?
S4 C20 1.812(3) . ?
S4 C16 1.825(3) . ?
S5 C36 1.803(3) . ?
S5 C39 1.812(3) . ?
S6 C38 1.811(3) . ?
S6 C40 1.821(3) . ?
S7 C48 1.805(3) . ?
S7 C49 1.821(3) . ?
S8 C50 1.819(3) . ?
S8 C46 1.819(3) . ?
O60 C60 1.260(3) . ?
O61 C60 1.250(3) . ?
N1 C3 1.335(4) . ?
N1 N2 1.371(3) . ?
N2 C1 1.351(4) . ?
N3 C4 1.490(3) . ?
N3 C5 1.490(3) . ?
N3 C7 1.493(4) . ?
N4 C17 1.485(4) . ?
N4 C15 1.487(4) . ?
N4 C14 1.490(4) . ?
N10 N11 1.194(3) . ?
N11 N12 1.168(3) . ?
N13 N14 1.172(3) . ?
N14 N15 1.174(3) . ?
N16 N17 1.165(3) . ?
N17 N18 1.202(3) . ?
N30 C33 1.354(4) . ?
N30 N31 1.377(3) . ?
N31 C31 1.348(3) . ?
N32 C37 1.492(4) . ?
N32 C34 1.498(4) . ?
N32 C35 1.503(4) . ?
N33 C44 1.486(4) . ?
N33 C45 1.488(4) . ?
N33 C47 1.502(4) . ?
C1 C2 1.380(4) . ?
C1 C14 1.497(4) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.504(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.523(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.522(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C11 1.490(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.509(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C110 C112 1.37(3) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C112 H11C 0.9600 . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11D 0.9600 . ?
C11 H11E 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.510(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C118 1.38(3) . ?
C17 C18 1.550(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 S3 1.802(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
S3 C19 1.824(4) . ?
C19 C21 1.502(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C118 S13 1.76(3) . ?
C118 H11I 0.9700 . ?
C118 H11J 0.9700 . ?
S13 C119 1.82(3) . ?
C119 C121 1.57(4) . ?
C119 H11K 0.9700 . ?
C119 H11L 0.9700 . ?
C121 H12D 0.9636 . ?
C121 H12E 0.9636 . ?
C121 H12F 0.9636 . ?
C20 C22 1.526(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C31 C32 1.375(4) . ?
C31 C44 1.493(4) . ?
C32 C33 1.397(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.493(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.521(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.512(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C41 1.502(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C42 1.523(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.515(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.527(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C51 1.508(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C52 1.516(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C60 C61 1.515(4) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
Cl10 O13 1.420(2) . ?
Cl10 O11 1.428(2) . ?
Cl10 O10 1.432(2) . ?
Cl10 O12 1.441(2) . ?
Cl20 O23 1.387(3) . ?
Cl20 O20 1.389(3) . ?
Cl20 O21 1.420(3) . ?
Cl20 O22 1.443(3) . ?
O70 C70 1.081(15) . ?
C70 C71 1.453(17) . ?
C70 C72 1.531(13) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
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
O60 Ni1 S1 C6 -70.22(12) . . . . ?
N1 Ni1 S1 C6 99.64(12) . . . . ?
N10 Ni1 S1 C6 -162.07(12) . . . . ?
N18 Ni1 S1 C6 -89.8(5) . . . . ?
N3 Ni1 S1 C6 19.46(12) . . . . ?
O60 Ni1 S1 C9 31.84(14) . . . . ?
N1 Ni1 S1 C9 -158.29(15) . . . . ?
N10 Ni1 S1 C9 -60.01(15) . . . . ?
N18 Ni1 S1 C9 12.3(5) . . . . ?
N3 Ni1 S1 C9 121.52(15) . . . . ?
N2 Ni2 S4 C20 -93.0(3) . . . . ?
N13 Ni2 S4 C20 -13.19(15) . . . . ?
N12 Ni2 S4 C20 78.07(15) . . . . ?
N4 Ni2 S4 C20 -106.81(15) . . . . ?
S3 Ni2 S4 C20 165.53(13) . . . . ?
S13 Ni2 S4 C20 -180.0(2) . . . . ?
N2 Ni2 S4 C16 10.1(3) . . . . ?
N13 Ni2 S4 C16 89.90(14) . . . . ?
N12 Ni2 S4 C16 -178.85(14) . . . . ?
N4 Ni2 S4 C16 -3.72(13) . . . . ?
S3 Ni2 S4 C16 -91.38(12) . . . . ?
S13 Ni2 S4 C16 -76.9(2) . . . . ?
O61 Ni3 S6 C38 -63.94(12) . . . . ?
N30 Ni3 S6 C38 105.70(12) . . . . ?
N18 Ni3 S6 C38 -154.11(12) . . . . ?
N10 Ni3 S6 C38 -127.1(14) . . . . ?
N32 Ni3 S6 C38 24.87(12) . . . . ?
O61 Ni3 S6 C40 37.51(13) . . . . ?
N30 Ni3 S6 C40 -152.85(14) . . . . ?
N18 Ni3 S6 C40 -52.66(13) . . . . ?
N10 Ni3 S6 C40 -25.7(14) . . . . ?
N32 Ni3 S6 C40 126.31(13) . . . . ?
N31 Ni4 S7 C48 -58.54(12) . . . . ?
N15 Ni4 S7 C48 -6(4) . . . . ?
N16 Ni4 S7 C48 -155.93(12) . . . . ?
N33 Ni4 S7 C48 22.81(13) . . . . ?
S8 Ni4 S7 C48 108.57(11) . . . . ?
N31 Ni4 S7 C49 -162.28(13) . . . . ?
N15 Ni4 S7 C49 -109(4) . . . . ?
N16 Ni4 S7 C49 100.32(13) . . . . ?
N33 Ni4 S7 C49 -80.94(13) . . . . ?
S8 Ni4 S7 C49 4.82(11) . . . . ?
N31 Ni4 S8 C50 -90.4(3) . . . . ?
N15 Ni4 S8 C50 -13.08(14) . . . . ?
N16 Ni4 S8 C50 77.55(13) . . . . ?
N33 Ni4 S8 C50 -105.98(13) . . . . ?
S7 Ni4 S8 C50 168.03(11) . . . . ?
N31 Ni4 S8 C46 13.3(3) . . . . ?
N15 Ni4 S8 C46 90.58(13) . . . . ?
N16 Ni4 S8 C46 -178.79(13) . . . . ?
N33 Ni4 S8 C46 -2.32(13) . . . . ?
S7 Ni4 S8 C46 -88.31(11) . . . . ?
N1 Ni1 O60 C60 128.3(5) . . . . ?
N10 Ni1 O60 C60 -43.3(3) . . . . ?
N18 Ni1 O60 C60 37.9(3) . . . . ?
N3 Ni1 O60 C60 134.2(3) . . . . ?
S1 Ni1 O60 C60 -139.5(3) . . . . ?
N30 Ni3 O61 C60 165.4(4) . . . . ?
N18 Ni3 O61 C60 -33.1(2) . . . . ?
N10 Ni3 O61 C60 47.8(2) . . . . ?
N32 Ni3 O61 C60 143.5(2) . . . . ?
S6 Ni3 O61 C60 -129.8(2) . . . . ?
O60 Ni1 N1 C3 -8.8(6) . . . . ?
N10 Ni1 N1 C3 162.68(19) . . . . ?
N18 Ni1 N1 C3 81.07(19) . . . . ?
N3 Ni1 N1 C3 -14.87(18) . . . . ?
S1 Ni1 N1 C3 -100.21(18) . . . . ?
O60 Ni1 N1 N2 167.8(4) . . . . ?
N10 Ni1 N1 N2 -20.7(3) . . . . ?
N18 Ni1 N1 N2 -102.3(3) . . . . ?
N3 Ni1 N1 N2 161.7(3) . . . . ?
S1 Ni1 N1 N2 76.4(3) . . . . ?
C3 N1 N2 C1 -0.1(3) . . . . ?
Ni1 N1 N2 C1 -176.8(2) . . . . ?
C3 N1 N2 Ni2 -179.6(2) . . . . ?
Ni1 N1 N2 Ni2 3.6(4) . . . . ?
N13 Ni2 N2 C1 -77.4(2) . . . . ?
N12 Ni2 N2 C1 -169.1(2) . . . . ?
N4 Ni2 N2 C1 15.7(2) . . . . ?
S3 Ni2 N2 C1 104.05(19) . . . . ?
S4 Ni2 N2 C1 1.8(4) . . . . ?
S13 Ni2 N2 C1 91.5(3) . . . . ?
N13 Ni2 N2 N1 102.1(3) . . . . ?
N12 Ni2 N2 N1 10.4(3) . . . . ?
N4 Ni2 N2 N1 -164.7(3) . . . . ?
S3 Ni2 N2 N1 -76.4(3) . . . . ?
S4 Ni2 N2 N1 -178.64(18) . . . . ?
S13 Ni2 N2 N1 -89.0(3) . . . . ?
O60 Ni1 N3 C4 -149.09(16) . . . . ?
N1 Ni1 N3 C4 29.85(16) . . . . ?
N10 Ni1 N3 C4 -24.3(17) . . . . ?
N18 Ni1 N3 C4 -62.13(17) . . . . ?
S1 Ni1 N3 C4 125.29(16) . . . . ?
O60 Ni1 N3 C5 95.02(17) . . . . ?
N1 Ni1 N3 C5 -86.04(18) . . . . ?
N10 Ni1 N3 C5 -140.2(16) . . . . ?
N18 Ni1 N3 C5 -178.02(17) . . . . ?
S1 Ni1 N3 C5 9.40(16) . . . . ?
O60 Ni1 N3 C7 -28.97(19) . . . . ?
N1 Ni1 N3 C7 149.97(19) . . . . ?
N10 Ni1 N3 C7 95.8(17) . . . . ?
N18 Ni1 N3 C7 57.99(19) . . . . ?
S1 Ni1 N3 C7 -114.58(18) . . . . ?
N2 Ni2 N4 C17 91.4(2) . . . . ?
N13 Ni2 N4 C17 -178.0(2) . . . . ?
N12 Ni2 N4 C17 -15.7(13) . . . . ?
S3 Ni2 N4 C17 3.0(2) . . . . ?
S4 Ni2 N4 C17 -91.8(2) . . . . ?
S13 Ni2 N4 C17 11.2(3) . . . . ?
N2 Ni2 N4 C15 -146.7(2) . . . . ?
N13 Ni2 N4 C15 -56.1(2) . . . . ?
N12 Ni2 N4 C15 106.2(11) . . . . ?
S3 Ni2 N4 C15 124.8(2) . . . . ?
S4 Ni2 N4 C15 30.0(2) . . . . ?
S13 Ni2 N4 C15 133.0(3) . . . . ?
N2 Ni2 N4 C14 -29.36(18) . . . . ?
N13 Ni2 N4 C14 61.24(19) . . . . ?
N12 Ni2 N4 C14 -136.4(11) . . . . ?
S3 Ni2 N4 C14 -117.78(18) . . . . ?
S4 Ni2 N4 C14 147.42(18) . . . . ?
S13 Ni2 N4 C14 -109.6(3) . . . . ?
O60 Ni1 N10 N11 -160.8(2) . . . . ?
N1 Ni1 N10 N11 20.7(2) . . . . ?
N18 Ni1 N10 N11 112.6(2) . . . . ?
N3 Ni1 N10 N11 74.5(17) . . . . ?
S1 Ni1 N10 N11 -74.9(2) . . . . ?
O60 Ni1 N10 Ni3 65.12(9) . . . . ?
N1 Ni1 N10 Ni3 -113.39(9) . . . . ?
N18 Ni1 N10 Ni3 -21.53(8) . . . . ?
N3 Ni1 N10 Ni3 -59.6(17) . . . . ?
S1 Ni1 N10 Ni3 150.93(6) . . . . ?
O61 Ni3 N10 N11 159.6(2) . . . . ?
N30 Ni3 N10 N11 -10.2(2) . . . . ?
N18 Ni3 N10 N11 -110.2(2) . . . . ?
N32 Ni3 N10 N11 70.7(2) . . . . ?
S6 Ni3 N10 N11 -137.4(13) . . . . ?
O61 Ni3 N10 Ni1 -68.54(9) . . . . ?
N30 Ni3 N10 Ni1 121.60(9) . . . . ?
N18 Ni3 N10 Ni1 21.63(8) . . . . ?
N32 Ni3 N10 Ni1 -157.42(9) . . . . ?
S6 Ni3 N10 Ni1 -5.5(14) . . . . ?
Ni1 N10 N11 N12 152(7) . . . . ?
Ni3 N10 N11 N12 -87(7) . . . . ?
N10 N11 N12 Ni2 -166(7) . . . . ?
N2 Ni2 N12 N11 -2.1(3) . . . . ?
N13 Ni2 N12 N11 -93.4(3) . . . . ?
N4 Ni2 N12 N11 104.3(11) . . . . ?
S3 Ni2 N12 N11 85.6(2) . . . . ?
S4 Ni2 N12 N11 -179.9(2) . . . . ?
S13 Ni2 N12 N11 78.0(3) . . . . ?
N2 Ni2 N13 N14 -1.2(3) . . . . ?
N12 Ni2 N13 N14 98.3(3) . . . . ?
N4 Ni2 N13 N14 -83.2(3) . . . . ?
S3 Ni2 N13 N14 61(3) . . . . ?
S4 Ni2 N13 N14 -167.9(3) . . . . ?
S13 Ni2 N13 N14 -47.2(9) . . . . ?
Ni2 N13 N14 N15 144(4) . . . . ?
N13 N14 N15 Ni4 119(4) . . . . ?
N31 Ni4 N15 N14 -3.6(3) . . . . ?
N16 Ni4 N15 N14 93.8(3) . . . . ?
N33 Ni4 N15 N14 -84.9(3) . . . . ?
S7 Ni4 N15 N14 -56(4) . . . . ?
S8 Ni4 N15 N14 -170.7(3) . . . . ?
N31 Ni4 N16 N17 -5.5(2) . . . . ?
N15 Ni4 N16 N17 -95.2(2) . . . . ?
N33 Ni4 N16 N17 65.0(15) . . . . ?
S7 Ni4 N16 N17 84.2(2) . . . . ?
S8 Ni4 N16 N17 177.2(2) . . . . ?
Ni4 N16 N17 N18 -138(9) . . . . ?
N16 N17 N18 Ni3 127(9) . . . . ?
N16 N17 N18 Ni1 -118(9) . . . . ?
O61 Ni3 N18 N17 -156.77(19) . . . . ?
N30 Ni3 N18 N17 19.6(2) . . . . ?
N10 Ni3 N18 N17 109.9(2) . . . . ?
N32 Ni3 N18 N17 125.5(14) . . . . ?
S6 Ni3 N18 N17 -71.39(19) . . . . ?
O61 Ni3 N18 Ni1 72.09(9) . . . . ?
N30 Ni3 N18 Ni1 -111.58(9) . . . . ?
N10 Ni3 N18 Ni1 -21.27(8) . . . . ?
N32 Ni3 N18 Ni1 -5.6(15) . . . . ?
S6 Ni3 N18 Ni1 157.47(6) . . . . ?
O60 Ni1 N18 N17 163.9(2) . . . . ?
N1 Ni1 N18 N17 -6.0(2) . . . . ?
N10 Ni1 N18 N17 -103.3(2) . . . . ?
N3 Ni1 N18 N17 74.9(2) . . . . ?
S1 Ni1 N18 N17 -176.6(3) . . . . ?
O60 Ni1 N18 Ni3 -71.28(9) . . . . ?
N1 Ni1 N18 Ni3 118.84(9) . . . . ?
N10 Ni1 N18 Ni3 21.53(8) . . . . ?
N3 Ni1 N18 Ni3 -160.34(8) . . . . ?
S1 Ni1 N18 Ni3 -51.8(5) . . . . ?
O61 Ni3 N30 C33 -35.2(5) . . . . ?
N18 Ni3 N30 C33 163.53(19) . . . . ?
N10 Ni3 N30 C33 82.5(2) . . . . ?
N32 Ni3 N30 C33 -13.04(19) . . . . ?
S6 Ni3 N30 C33 -99.69(19) . . . . ?
O61 Ni3 N30 N31 139.6(4) . . . . ?
N18 Ni3 N30 N31 -21.6(3) . . . . ?
N10 Ni3 N30 N31 -102.6(3) . . . . ?
N32 Ni3 N30 N31 161.8(3) . . . . ?
S6 Ni3 N30 N31 75.2(2) . . . . ?
C33 N30 N31 C31 -0.3(3) . . . . ?
Ni3 N30 N31 C31 -175.3(2) . . . . ?
C33 N30 N31 Ni4 176.2(2) . . . . ?
Ni3 N30 N31 Ni4 1.1(4) . . . . ?
N15 Ni4 N31 C31 -78.0(2) . . . . ?
N16 Ni4 N31 C31 -168.78(19) . . . . ?
N33 Ni4 N31 C31 14.85(19) . . . . ?
S7 Ni4 N31 C31 101.06(19) . . . . ?
S8 Ni4 N31 C31 -0.9(4) . . . . ?
N15 Ni4 N31 N30 105.7(3) . . . . ?
N16 Ni4 N31 N30 14.9(3) . . . . ?
N33 Ni4 N31 N30 -161.5(3) . . . . ?
S7 Ni4 N31 N30 -75.3(3) . . . . ?
S8 Ni4 N31 N30 -177.21(18) . . . . ?
O61 Ni3 N32 C37 89.40(18) . . . . ?
N30 Ni3 N32 C37 -86.30(18) . . . . ?
N18 Ni3 N32 C37 167.2(13) . . . . ?
N10 Ni3 N32 C37 -177.31(18) . . . . ?
S6 Ni3 N32 C37 3.99(17) . . . . ?
O61 Ni3 N32 C34 -156.22(17) . . . . ?
N30 Ni3 N32 C34 28.08(17) . . . . ?
N18 Ni3 N32 C34 -78.4(14) . . . . ?
N10 Ni3 N32 C34 -62.93(17) . . . . ?
S6 Ni3 N32 C34 118.37(16) . . . . ?
O61 Ni3 N32 C35 -32.36(19) . . . . ?
N30 Ni3 N32 C35 151.9(2) . . . . ?
N18 Ni3 N32 C35 45.4(15) . . . . ?
N10 Ni3 N32 C35 60.94(19) . . . . ?
S6 Ni3 N32 C35 -117.76(18) . . . . ?
N31 Ni4 N33 C44 -30.35(18) . . . . ?
N15 Ni4 N33 C44 58.75(19) . . . . ?
N16 Ni4 N33 C44 -101.4(14) . . . . ?
S7 Ni4 N33 C44 -120.67(18) . . . . ?
S8 Ni4 N33 C44 146.10(18) . . . . ?
N31 Ni4 N33 C45 -148.2(2) . . . . ?
N15 Ni4 N33 C45 -59.1(2) . . . . ?
N16 Ni4 N33 C45 140.8(14) . . . . ?
S7 Ni4 N33 C45 121.51(19) . . . . ?
S8 Ni4 N33 C45 28.28(18) . . . . ?
N31 Ni4 N33 C47 89.2(2) . . . . ?
N15 Ni4 N33 C47 178.3(2) . . . . ?
N16 Ni4 N33 C47 18.1(15) . . . . ?
S7 Ni4 N33 C47 -1.14(19) . . . . ?
S8 Ni4 N33 C47 -94.37(19) . . . . ?
N1 N2 C1 C2 0.6(3) . . . . ?
Ni2 N2 C1 C2 -179.7(2) . . . . ?
N1 N2 C1 C14 -177.0(2) . . . . ?
Ni2 N2 C1 C14 2.6(3) . . . . ?
N2 C1 C2 C3 -0.9(3) . . . . ?
C14 C1 C2 C3 176.4(3) . . . . ?
N2 N1 C3 C2 -0.5(3) . . . . ?
Ni1 N1 C3 C2 177.12(19) . . . . ?
N2 N1 C3 C4 177.9(2) . . . . ?
Ni1 N1 C3 C4 -4.5(3) . . . . ?
C1 C2 C3 N1 0.8(3) . . . . ?
C1 C2 C3 C4 -177.3(3) . . . . ?
C5 N3 C4 C3 76.8(3) . . . . ?
C7 N3 C4 C3 -159.1(2) . . . . ?
Ni1 N3 C4 C3 -38.9(2) . . . . ?
N1 C3 C4 N3 31.3(3) . . . . ?
C2 C3 C4 N3 -150.8(3) . . . . ?
C4 N3 C5 C6 -157.8(2) . . . . ?
C7 N3 C5 C6 78.7(3) . . . . ?
Ni1 N3 C5 C6 -44.7(3) . . . . ?
N3 C5 C6 S1 66.7(3) . . . . ?
C9 S1 C6 C5 -154.5(2) . . . . ?
Ni1 S1 C6 C5 -47.04(19) . . . . ?
C4 N3 C7 C8 -66.8(3) . . . . ?
C5 N3 C7 C8 55.3(3) . . . . ?
Ni1 N3 C7 C8 177.1(2) . . . . ?
N3 C7 C8 S2 166.8(2) . . . . ?
C10 S2 C8 C7 141.2(4) . . . . ?
C110 S2 C8 C7 179.6(6) . . . . ?
C6 S1 C9 C11 -67.5(3) . . . . ?
Ni1 S1 C9 C11 -163.8(3) . . . . ?
C8 S2 C10 C12 68.4(8) . . . . ?
C110 S2 C10 C12 -24.8(9) . . . . ?
C10 S2 C110 C112 11.9(15) . . . . ?
C8 S2 C110 C112 -82.9(19) . . . . ?
C17 N4 C14 C1 -83.2(3) . . . . ?
C15 N4 C14 C1 154.6(3) . . . . ?
Ni2 N4 C14 C1 38.1(3) . . . . ?
N2 C1 C14 N4 -29.1(4) . . . . ?
C2 C1 C14 N4 153.8(3) . . . . ?
C17 N4 C15 C16 67.6(3) . . . . ?
C14 N4 C15 C16 -169.4(3) . . . . ?
Ni2 N4 C15 C16 -55.7(3) . . . . ?
N4 C15 C16 S4 53.2(3) . . . . ?
C20 S4 C16 C15 86.2(3) . . . . ?
Ni2 S4 C16 C15 -22.9(2) . . . . ?
C15 N4 C17 C118 178.5(14) . . . . ?
C14 N4 C17 C118 56.2(14) . . . . ?
Ni2 N4 C17 C118 -60.4(14) . . . . ?
C15 N4 C17 C18 -151.2(3) . . . . ?
C14 N4 C17 C18 86.6(4) . . . . ?
Ni2 N4 C17 C18 -30.0(4) . . . . ?
C118 C17 C18 S3 146(3) . . . . ?
N4 C17 C18 S3 51.0(4) . . . . ?
C17 C18 S3 C19 72.8(3) . . . . ?
C17 C18 S3 Ni2 -40.1(3) . . . . ?
N2 Ni2 S3 C18 -63.19(14) . . . . ?
N13 Ni2 S3 C18 -126(3) . . . . ?
N12 Ni2 S3 C18 -162.74(14) . . . . ?
N4 Ni2 S3 C18 18.86(14) . . . . ?
S4 Ni2 S3 C18 103.60(13) . . . . ?
S13 Ni2 S3 C18 -11.5(8) . . . . ?
N2 Ni2 S3 C19 -169.11(18) . . . . ?
N13 Ni2 S3 C19 128(3) . . . . ?
N12 Ni2 S3 C19 91.34(19) . . . . ?
N4 Ni2 S3 C19 -87.06(19) . . . . ?
S4 Ni2 S3 C19 -2.32(17) . . . . ?
S13 Ni2 S3 C19 -117.4(8) . . . . ?
C18 S3 C19 C21 79.3(4) . . . . ?
Ni2 S3 C19 C21 178.6(3) . . . . ?
N4 C17 C118 S13 77.8(14) . . . . ?
C18 C17 C118 S13 -19.9(16) . . . . ?
C17 C118 S13 C119 59.9(18) . . . . ?
C17 C118 S13 Ni2 -53.1(15) . . . . ?
N2 Ni2 S13 C118 -62.2(10) . . . . ?
N13 Ni2 S13 C118 -14.9(15) . . . . ?
N12 Ni2 S13 C118 -159.7(10) . . . . ?
N4 Ni2 S13 C118 22.6(10) . . . . ?
S3 Ni2 S13 C118 171.0(15) . . . . ?
S4 Ni2 S13 C118 104.1(10) . . . . ?
N2 Ni2 S13 C119 -170.9(9) . . . . ?
N13 Ni2 S13 C119 -123.6(11) . . . . ?
N12 Ni2 S13 C119 91.6(9) . . . . ?
N4 Ni2 S13 C119 -86.1(9) . . . . ?
S3 Ni2 S13 C119 62.3(11) . . . . ?
S4 Ni2 S13 C119 -4.6(9) . . . . ?
C118 S13 C119 C121 177(2) . . . . ?
Ni2 S13 C119 C121 -79.3(19) . . . . ?
C16 S4 C20 C22 82.1(3) . . . . ?
Ni2 S4 C20 C22 -178.2(3) . . . . ?
N30 N31 C31 C32 1.2(3) . . . . ?
Ni4 N31 C31 C32 -176.33(19) . . . . ?
N30 N31 C31 C44 -177.2(2) . . . . ?
Ni4 N31 C31 C44 5.3(3) . . . . ?
N31 C31 C32 C33 -1.6(3) . . . . ?
C44 C31 C32 C33 176.5(3) . . . . ?
N31 N30 C33 C32 -0.8(3) . . . . ?
Ni3 N30 C33 C32 175.63(19) . . . . ?
N31 N30 C33 C34 177.5(2) . . . . ?
Ni3 N30 C33 C34 -6.1(3) . . . . ?
C31 C32 C33 N30 1.4(3) . . . . ?
C31 C32 C33 C34 -176.5(3) . . . . ?
N30 C33 C34 N32 31.3(3) . . . . ?
C32 C33 C34 N32 -150.9(3) . . . . ?
C37 N32 C34 C33 76.5(3) . . . . ?
C35 N32 C34 C33 -166.6(2) . . . . ?
Ni3 N32 C34 C33 -37.5(2) . . . . ?
C37 N32 C35 C36 -178.3(2) . . . . ?
C34 N32 C35 C36 64.5(3) . . . . ?
Ni3 N32 C35 C36 -56.5(3) . . . . ?
N32 C35 C36 S5 178.9(2) . . . . ?
C39 S5 C36 C35 -74.6(3) . . . . ?
C34 N32 C37 C38 -153.5(2) . . . . ?
C35 N32 C37 C38 87.6(3) . . . . ?
Ni3 N32 C37 C38 -41.2(3) . . . . ?
N32 C37 C38 S6 70.8(3) . . . . ?
C40 S6 C38 C37 -165.2(2) . . . . ?
Ni3 S6 C38 C37 -53.30(19) . . . . ?
C36 S5 C39 C41 -168.4(3) . . . . ?
C38 S6 C40 C42 -178.9(2) . . . . ?
Ni3 S6 C40 C42 87.7(2) . . . . ?
C45 N33 C44 C31 156.4(2) . . . . ?
C47 N33 C44 C31 -80.7(3) . . . . ?
Ni4 N33 C44 C31 40.5(3) . . . . ?
N31 C31 C44 N33 -32.8(4) . . . . ?
C32 C31 C44 N33 149.2(3) . . . . ?
C44 N33 C45 C46 -166.6(3) . . . . ?
C47 N33 C45 C46 70.6(3) . . . . ?
Ni4 N33 C45 C46 -53.4(3) . . . . ?
N33 C45 C46 S8 53.4(3) . . . . ?
C50 S8 C46 C45 86.6(3) . . . . ?
Ni4 S8 C46 C45 -24.1(2) . . . . ?
C44 N33 C47 C48 87.9(3) . . . . ?
C45 N33 C47 C48 -149.0(3) . . . . ?
Ni4 N33 C47 C48 -27.8(3) . . . . ?
N33 C47 C48 S7 52.7(3) . . . . ?
C49 S7 C48 C47 70.5(2) . . . . ?
Ni4 S7 C48 C47 -44.4(2) . . . . ?
C48 S7 C49 C51 80.5(3) . . . . ?
Ni4 S7 C49 C51 179.1(2) . . . . ?
C46 S8 C50 C52 -174.8(2) . . . . ?
Ni4 S8 C50 C52 -74.9(2) . . . . ?
Ni3 O61 C60 O60 -14.4(4) . . . . ?
Ni3 O61 C60 C61 165.3(2) . . . . ?
Ni1 O60 C60 O61 11.7(5) . . . . ?
Ni1 O60 C60 C61 -168.0(2) . . . . ?
