#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:29:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179063 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/25/4302520.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_4302520
loop_
_publ_author_name
'Deguang Huang'
'Liang Deng'
'Jibin Sun'
'R. H. Holm'
_publ_section_title
;
Cleavage of Ni-(μ2-S)-Ni Bridges in Dinuclear Nickel(II) Dithiolate Pincer
Complexes and Related Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6159
_journal_page_last               6166
_journal_paper_doi               10.1021/ic900494u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C30 H30 N6 Ni3 O9 S6, C3 H7 N O'
_chemical_formula_sum            'C33 H37 N7 Ni3 O10 S6'
_chemical_formula_weight         1060.19
_chemical_name_common            {[Ni(pdtc)]2[Ni(pdtc)(DMF)3]}.DMF
_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                 96.9120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   46.973(4)
_cell_length_b                   12.4049(10)
_cell_length_c                   15.3375(12)
_cell_measurement_reflns_used    11722
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      2.19
_cell_volume                     8872.1(13)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_collection       'SMART V5.632 (Bruker AXS, 2001)'
_computing_data_reduction
;
SAINT V7.34A (Bruker AXS, 2006), SADABS (Bruker AXS, 2004)              
;
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001b)'
_computing_publication_material  'SHELXTL v6.12 (Bruker AXS, 2001b)'
_computing_structure_refinement  'SHELXTL v6.12 (Bruker AXS, 2001b)'
_computing_structure_solution    'SHELXTL v6.12 (Bruker AXS, 2001b)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans, 0.3 degree'
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            71292
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  0.8310
_exptl_absorpt_correction_T_min  0.7095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.754
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         20365
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0984P)²+24.5373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.2231
_reflns_number_gt                14330
_reflns_number_total             20365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900494u_si_001_03.cif
_cod_data_source_block           compound6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8872.1(12)
_cod_database_code               4302520
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 0.463293(14) 0.09717(5) 0.02011(4) 0.03557(16) Uani 1 1 d . . .
Ni2 Ni 0.371487(14) 0.32098(6) 0.04986(4) 0.03743(17) Uani 1 1 d . . .
Ni3 Ni 0.289697(16) 0.57476(6) 0.17156(5) 0.0473(2) Uani 1 1 d . . .
S1 S 0.44391(4) -0.06229(12) 0.01553(10) 0.0518(4) Uani 1 1 d . . .
S2 S 0.48194(4) 0.25712(13) 0.01699(10) 0.0508(4) Uani 1 1 d . . .
S3 S 0.45156(3) 0.12935(12) 0.15216(9) 0.0432(3) Uani 1 1 d . . .
S4 S 0.32990(3) 0.52369(14) 0.24748(10) 0.0553(4) Uani 1 1 d . . .
S5 S 0.27329(4) 0.41171(15) 0.16326(14) 0.0673(5) Uani 1 1 d . . .
S6 S 0.30399(4) 0.74268(15) 0.17824(13) 0.0680(5) Uani 1 1 d . . .
O1 O 0.44362(14) -0.1870(4) -0.1239(4) 0.0822(16) Uani 1 1 d . . .
O2 O 0.50457(11) 0.3287(4) -0.1199(3) 0.0680(13) Uani 1 1 d . . .
O3 O 0.40922(8) 0.2233(3) 0.0532(2) 0.0401(8) Uani 1 1 d . . .
O4 O 0.34132(8) 0.4220(3) 0.1054(2) 0.0448(9) Uani 1 1 d . . .
O5 O 0.22218(13) 0.3660(5) 0.0820(5) 0.099(2) Uani 1 1 d . . .
O6 O 0.27009(17) 0.8997(4) 0.1131(5) 0.109(2) Uani 1 1 d . . .
O7 O 0.34990(9) 0.1796(4) 0.0612(3) 0.0551(11) Uani 1 1 d . . .
O8 O 0.35430(10) 0.3162(4) -0.0770(2) 0.0602(12) Uani 1 1 d . . .
O9 O 0.39483(9) 0.4550(3) 0.0310(3) 0.0504(10) Uani 1 1 d . . .
N1 N 0.47410(9) 0.0726(4) -0.0940(3) 0.0382(10) Uani 1 1 d . . .
N2 N 0.38653(8) 0.3214(4) 0.1759(3) 0.0350(9) Uani 1 1 d . . .
N3 N 0.25417(10) 0.6214(4) 0.1113(3) 0.0475(12) Uani 1 1 d . . .
N4 N 0.31816(12) 0.0618(5) -0.0076(3) 0.0578(14) Uani 1 1 d . . .
N5 N 0.32920(12) 0.3857(5) -0.1983(3) 0.0567(14) Uani 1 1 d . . .
N6 N 0.43281(12) 0.5382(4) -0.0172(4) 0.0573(13) Uani 1 1 d . . .
C1 C 0.45094(14) -0.1012(5) -0.0886(4) 0.0522(15) Uani 1 1 d . . .
C2 C 0.46712(12) -0.0214(5) -0.1356(4) 0.0446(13) Uani 1 1 d . . .
C3 C 0.47436(15) -0.0405(6) -0.2198(4) 0.0605(17) Uani 1 1 d . . .
H3 H 0.4697 -0.1074 -0.2481 0.073 Uiso 1 1 calc R . .
C4 C 0.48824(15) 0.0380(6) -0.2617(4) 0.0619(18) Uani 1 1 d . . .
H4 H 0.4931 0.0260 -0.3193 0.074 Uiso 1 1 calc R . .
C5 C 0.49513(14) 0.1343(5) -0.2196(4) 0.0545(15) Uani 1 1 d . . .
H5 H 0.5046 0.1897 -0.2476 0.065 Uiso 1 1 calc R . .
C6 C 0.48778(12) 0.1486(5) -0.1343(4) 0.0425(12) Uani 1 1 d . . .
C7 C 0.49336(13) 0.2533(5) -0.0867(4) 0.0467(13) Uani 1 1 d . . .
C8 C 0.42138(11) 0.2066(4) 0.1285(3) 0.0352(11) Uani 1 1 d . . .
C9 C 0.40955(10) 0.2627(4) 0.2036(3) 0.0337(10) Uani 1 1 d . . .
C10 C 0.42088(11) 0.2605(5) 0.2919(3) 0.0392(11) Uani 1 1 d . . .
H10 H 0.4372 0.2177 0.3115 0.047 Uiso 1 1 calc R . .
C11 C 0.40759(12) 0.3232(5) 0.3501(3) 0.0445(13) Uani 1 1 d . . .
H11 H 0.4148 0.3235 0.4107 0.053 Uiso 1 1 calc R . .
C12 C 0.38384(12) 0.3852(5) 0.3205(3) 0.0439(13) Uani 1 1 d . . .
H12 H 0.3747 0.4286 0.3599 0.053 Uiso 1 1 calc R . .
C13 C 0.37375(11) 0.3820(4) 0.2309(3) 0.0379(11) Uani 1 1 d . . .
C14 C 0.34762(11) 0.4395(5) 0.1845(3) 0.0413(12) Uani 1 1 d . . .
C15 C 0.24002(15) 0.4349(7) 0.1041(5) 0.0660(19) Uani 1 1 d . . .
C16 C 0.23386(13) 0.5504(6) 0.0823(4) 0.0554(16) Uani 1 1 d . . .
C17 C 0.20819(15) 0.5810(7) 0.0328(4) 0.068(2) Uani 1 1 d . . .
H17 H 0.1942 0.5288 0.0119 0.081 Uiso 1 1 calc R . .
C18 C 0.20379(18) 0.6882(9) 0.0153(5) 0.086(3) Uani 1 1 d . . .
H18 H 0.1866 0.7115 -0.0186 0.103 Uiso 1 1 calc R . .
C19 C 0.22433(19) 0.7622(7) 0.0473(5) 0.082(2) Uani 1 1 d . . .
H19 H 0.2211 0.8370 0.0373 0.099 Uiso 1 1 calc R . .
C20 C 0.24996(16) 0.7269(6) 0.0943(4) 0.0613(18) Uani 1 1 d . . .
C21 C 0.27308(19) 0.8030(6) 0.1256(5) 0.074(2) Uani 1 1 d . . .
C22 C 0.32654(14) 0.1597(6) 0.0194(4) 0.0552(16) Uani 1 1 d . . .
H22 H 0.3137 0.2180 0.0055 0.066 Uiso 1 1 calc R . .
C23 C 0.33670(16) -0.0319(6) 0.0078(5) 0.0667(18) Uani 1 1 d . . .
H23A H 0.3555 -0.0093 0.0365 0.100 Uiso 1 1 calc R . .
H23B H 0.3390 -0.0665 -0.0484 0.100 Uiso 1 1 calc R . .
H23C H 0.3281 -0.0832 0.0456 0.100 Uiso 1 1 calc R . .
C24 C 0.29014(15) 0.0451(7) -0.0586(5) 0.076(2) Uani 1 1 d . . .
H24A H 0.2802 0.1145 -0.0677 0.114 Uiso 1 1 calc R . .
H24B H 0.2787 -0.0036 -0.0266 0.114 Uiso 1 1 calc R . .
H24C H 0.2927 0.0134 -0.1156 0.114 Uiso 1 1 calc R . .
C25 C 0.34676(15) 0.3895(6) -0.1229(4) 0.0588(17) Uani 1 1 d . . .
H25 H 0.3539 0.4585 -0.1044 0.071 Uiso 1 1 calc R . .
C26 C 0.31462(18) 0.2882(7) -0.2313(5) 0.079(2) Uani 1 1 d . . .
H26A H 0.3170 0.2323 -0.1858 0.118 Uiso 1 1 calc R . .
H26B H 0.3228 0.2632 -0.2835 0.118 Uiso 1 1 calc R . .
H26C H 0.2942 0.3033 -0.2467 0.118 Uiso 1 1 calc R . .
C27 C 0.3224(2) 0.4803(7) -0.2523(5) 0.095(3) Uani 1 1 d . . .
H27A H 0.3280 0.5452 -0.2181 0.142 Uiso 1 1 calc R . .
H27B H 0.3018 0.4822 -0.2715 0.142 Uiso 1 1 calc R . .
H27C H 0.3329 0.4774 -0.3038 0.142 Uiso 1 1 calc R . .
C28 C 0.41506(13) 0.4564(5) -0.0138(4) 0.0504(14) Uani 1 1 d . . .
H28 H 0.4180 0.3944 -0.0481 0.060 Uiso 1 1 calc R . .
C29 C 0.42832(19) 0.6339(7) 0.0352(6) 0.086(3) Uani 1 1 d . . .
H29A H 0.4084 0.6352 0.0486 0.129 Uiso 1 1 calc R . .
H29B H 0.4321 0.6987 0.0019 0.129 Uiso 1 1 calc R . .
H29C H 0.4414 0.6318 0.0900 0.129 Uiso 1 1 calc R . .
C30 C 0.45583(16) 0.5380(6) -0.0723(6) 0.078(2) Uani 1 1 d . . .
H30A H 0.4558 0.4693 -0.1039 0.117 Uiso 1 1 calc R . .
H30B H 0.4742 0.5470 -0.0355 0.117 Uiso 1 1 calc R . .
H30C H 0.4530 0.5974 -0.1145 0.117 Uiso 1 1 calc R . .
Ni4 Ni 0.216300(17) 0.53951(8) -0.19371(5) 0.0555(2) Uani 1 1 d . . .
Ni5 Ni 0.129666(14) 0.33775(6) -0.05767(4) 0.03733(17) Uani 1 1 d . A .
Ni6 Ni 0.037634(15) 0.10684(6) -0.01775(4) 0.04132(18) Uani 1 1 d . . .
S7 S 0.22754(5) 0.37351(19) -0.16257(18) 0.0870(7) Uani 1 1 d . . .
S8 S 0.20725(4) 0.70684(19) -0.22444(15) 0.0795(6) Uani 1 1 d . . .
S9 S 0.17627(4) 0.48956(18) -0.27028(11) 0.0677(5) Uani 1 1 d . . .
S10 S 0.05071(3) 0.13200(13) -0.14901(9) 0.0496(4) Uani 1 1 d . . .
S11 S 0.05361(4) -0.05703(13) -0.01171(12) 0.0631(4) Uani 1 1 d . . .
S12 S 0.02172(4) 0.27104(14) -0.01629(10) 0.0564(4) Uani 1 1 d . . .
O10 O 0.27587(13) 0.3220(5) -0.0663(5) 0.100(2) Uani 1 1 d . . .
O11 O 0.24354(15) 0.8614(5) -0.1696(5) 0.111(2) Uani 1 1 d . . .
O12 O 0.16005(8) 0.4294(3) -0.1191(2) 0.0456(9) Uani 1 1 d . . .
O13 O 0.09251(8) 0.2364(3) -0.0552(2) 0.0419(8) Uani 1 1 d . . .
O14 O 0.04969(17) -0.1801(4) 0.1263(4) 0.104(2) Uani 1 1 d . . .
O15 O -0.00117(12) 0.3493(4) 0.1180(3) 0.0743(14) Uani 1 1 d . . .
N7 N 0.25234(11) 0.5821(5) -0.1345(3) 0.0529(13) Uani 1 1 d . . .
N8 N 0.11565(10) 0.3195(4) -0.1844(3) 0.0401(10) Uani 1 1 d . . .
N9 N 0.02527(10) 0.0871(4) 0.0955(3) 0.0450(11) Uani 1 1 d . . .
C31 C 0.26061(17) 0.3928(7) -0.1020(5) 0.071(2) Uani 1 1 d . . .
C32 C 0.27023(13) 0.5071(6) -0.0949(4) 0.0573(17) Uani 1 1 d . . .
C33 C 0.29624(14) 0.5367(7) -0.0483(4) 0.066(2) Uani 1 1 d . . .
H33 H 0.3082 0.4835 -0.0183 0.079 Uiso 1 1 calc R . .
C34 C 0.30450(17) 0.6411(8) -0.0457(5) 0.079(2) Uani 1 1 d . . .
H34 H 0.3225 0.6614 -0.0155 0.095 Uiso 1 1 calc R . .
C35 C 0.28623(17) 0.7186(8) -0.0878(5) 0.080(2) Uani 1 1 d . . .
H35 H 0.2915 0.7925 -0.0868 0.096 Uiso 1 1 calc R . .
C36 C 0.26003(15) 0.6847(7) -0.1314(4) 0.0635(18) Uani 1 1 d . . .
C37 C 0.23901(17) 0.7638(8) -0.1734(6) 0.081(2) Uani 1 1 d . . .
C38 C 0.15525(12) 0.4298(5) -0.2003(4) 0.0473(13) Uani 1 1 d . . .
C39 C 0.12897(12) 0.3721(5) -0.2430(3) 0.0443(13) Uani 1 1 d . . .
C40 C 0.11851(13) 0.3681(6) -0.3317(3) 0.0553(16) Uani 1 1 d . . .
H40 H 0.1278 0.4066 -0.3738 0.066 Uiso 1 1 calc R . .
C41 C 0.09434(14) 0.3067(6) -0.3573(3) 0.0566(17) Uani 1 1 d . . .
H41 H 0.0869 0.3026 -0.4176 0.068 Uiso 1 1 calc R . .
C42 C 0.08086(13) 0.2511(5) -0.2954(3) 0.0500(14) Uani 1 1 d . . .
H42 H 0.0644 0.2081 -0.3122 0.060 Uiso 1 1 calc R . .
C43 C 0.09234(11) 0.2604(5) -0.2082(3) 0.0399(12) Uani 1 1 d . . .
C44 C 0.08036(11) 0.2122(5) -0.1297(3) 0.0402(12) Uani 1 1 d . . .
C45 C 0.04439(19) -0.0922(5) 0.0912(5) 0.071(2) Uani 1 1 d . . .
C46 C 0.02986(15) -0.0083(5) 0.1373(4) 0.0553(16) Uani 1 1 d . . .
C47 C 0.02139(19) -0.0233(6) 0.2201(5) 0.075(2) Uani 1 1 d . . .
H47 H 0.0244 -0.0909 0.2489 0.090 Uiso 1 1 calc R . .
C48 C 0.00876(19) 0.0588(7) 0.2599(5) 0.076(2) Uani 1 1 d . . .
H48 H 0.0031 0.0488 0.3167 0.091 Uiso 1 1 calc R . .
C49 C 0.00423(16) 0.1554(6) 0.2183(4) 0.0655(19) Uani 1 1 d . . .
H49 H -0.0044 0.2137 0.2456 0.079 Uiso 1 1 calc R . .
C50 C 0.01261(13) 0.1664(5) 0.1344(4) 0.0473(13) Uani 1 1 d . . .
C51 C 0.00925(13) 0.2712(5) 0.0855(4) 0.0530(15) Uani 1 1 d . . .
O16 O 0.15327(9) 0.2016(3) -0.0531(3) 0.0522(10) Uani 1 1 d DU A .
N10 N 0.1924(4) 0.1054(14) 0.0001(10) 0.066(4) Uani 0.67 1 d PDU A 1
C52 C 0.17809(15) 0.1962(6) -0.0256(5) 0.0649(18) Uani 1 1 d DU . .
H52 H 0.1887 0.2617 -0.0216 0.078 Uiso 0.67 1 calc PR A 1
H52' H 0.1880 0.2586 -0.0024 0.078 Uiso 0.33 1 d PR A 2
C53 C 0.1779(2) 0.0028(6) -0.0192(6) 0.086(3) Uani 1 1 d DU . .
H53A H 0.1586 0.0163 -0.0492 0.129 Uiso 0.67 1 d PR A 1
H53B H 0.1765 -0.0375 0.0350 0.129 Uiso 0.67 1 d PR A 1
H53C H 0.1889 -0.0394 -0.0577 0.129 Uiso 0.67 1 d PR A 1
H53D H 0.1571 0.0144 -0.0261 0.129 Uiso 0.33 1 d PR A 2
H53E H 0.1828 -0.0461 -0.0653 0.129 Uiso 0.33 1 d PR A 2
H53F H 0.1839 -0.0291 0.0385 0.129 Uiso 0.33 1 d PR A 2
C54 C 0.2217(3) 0.1030(16) 0.0482(10) 0.104(5) Uani 0.67 1 d PDU A 1
H54A H 0.2277 0.1764 0.0656 0.155 Uiso 0.67 1 calc PR A 1
H54B H 0.2351 0.0730 0.0101 0.155 Uiso 0.67 1 calc PR A 1
H54C H 0.2218 0.0579 0.1007 0.155 Uiso 0.67 1 calc PR A 1
N10' N 0.1930(7) 0.105(3) -0.028(2) 0.077(9) Uani 0.33 1 d PDU A 2
C54' C 0.2235(5) 0.099(3) -0.013(2) 0.097(8) Uani 0.33 1 d PDU A 2
H54D H 0.2310 0.1632 0.0192 0.146 Uiso 0.33 1 calc PR A 2
H54E H 0.2313 0.0966 -0.0700 0.146 Uiso 0.33 1 calc PR A 2
H54F H 0.2294 0.0344 0.0206 0.146 Uiso 0.33 1 calc PR A 2
O17 O 0.14348(10) 0.3588(4) 0.0706(3) 0.0589(12) Uani 1 1 d DU . .
N11 N 0.1676(3) 0.4444(10) 0.1829(7) 0.072(4) Uani 0.72 1 d PDU B 1
C55 C 0.15177(19) 0.4370(8) 0.1067(5) 0.0497(19) Uani 0.72 1 d PDU B 1
H55 H 0.1465 0.5031 0.0778 0.060 Uiso 0.72 1 calc PR B 1
C56 C 0.1778(3) 0.3462(12) 0.2313(8) 0.095(4) Uani 0.72 1 d PDU B 1
H56A H 0.1769 0.2850 0.1906 0.142 Uiso 0.72 1 calc PR B 1
H56B H 0.1656 0.3316 0.2774 0.142 Uiso 0.72 1 calc PR B 1
H56C H 0.1976 0.3568 0.2580 0.142 Uiso 0.72 1 calc PR B 1
C57 C 0.1758(3) 0.5468(10) 0.2236(7) 0.097(4) Uani 0.72 1 d PDU B 1
H57A H 0.1676 0.6055 0.1858 0.146 Uiso 0.72 1 calc PR B 1
H57B H 0.1967 0.5530 0.2317 0.146 Uiso 0.72 1 calc PR B 1
H57C H 0.1685 0.5512 0.2808 0.146 Uiso 0.72 1 calc PR B 1
N11' N 0.1692(8) 0.401(3) 0.1968(19) 0.068(7) Uani 0.28 1 d PDU B 2
C55' C 0.1615(5) 0.354(2) 0.1213(13) 0.051(5) Uani 0.28 1 d PDU B 2
H55' H 0.1753 0.3028 0.1075 0.062 Uiso 0.28 1 calc PR B 2
C56' C 0.1495(9) 0.485(3) 0.225(3) 0.123(10) Uani 0.28 1 d PDU B 2
H56D H 0.1297 0.4668 0.2026 0.184 Uiso 0.28 1 calc PR B 2
H56E H 0.1544 0.5553 0.2004 0.184 Uiso 0.28 1 calc PR B 2
H56F H 0.1516 0.4895 0.2888 0.184 Uiso 0.28 1 calc PR B 2
C57' C 0.1938(7) 0.366(3) 0.2567(16) 0.094(10) Uani 0.28 1 d PDU B 2
H57D H 0.2036 0.3075 0.2295 0.141 Uiso 0.28 1 calc PR B 2
H57E H 0.1873 0.3404 0.3114 0.141 Uiso 0.28 1 calc PR B 2
H57F H 0.2070 0.4267 0.2694 0.141 Uiso 0.28 1 calc PR B 2
O18 O 0.10430(9) 0.4706(3) -0.0530(3) 0.0527(10) Uani 1 1 d DU . .
N12 N 0.06847(11) 0.5558(4) 0.0054(4) 0.0653(15) Uani 1 1 d DU . .
C58 C 0.08559(12) 0.4735(5) -0.0032(4) 0.0536(15) Uani 1 1 d DU B .
H58 H 0.0833 0.4115 0.0317 0.064 Uiso 1 1 calc R . .
C59 C 0.0707(2) 0.6502(6) -0.0491(7) 0.112(4) Uani 1 1 d DU B .
H59A H 0.0900 0.6544 -0.0667 0.168 Uiso 1 1 calc R . .
H59B H 0.0668 0.7151 -0.0159 0.168 Uiso 1 1 calc R . .
H59C H 0.0566 0.6451 -0.1016 0.168 Uiso 1 1 calc R . .
C60 C 0.04597(15) 0.5520(6) 0.0632(5) 0.075(2) Uani 1 1 d DU B .
H60A H 0.0474 0.4842 0.0963 0.113 Uiso 1 1 calc R . .
H60B H 0.0272 0.5564 0.0280 0.113 Uiso 1 1 calc R . .
H60C H 0.0483 0.6129 0.1042 0.113 Uiso 1 1 calc R . .
O19 O 0.3941(3) -0.5115(10) -0.2054(8) 0.202(5) Uani 1 1 d DU . .
N13 N 0.38855(19) -0.3320(8) -0.2470(6) 0.104(3) Uani 1 1 d DU . .
C61 C 0.3979(3) -0.4323(12) -0.2592(9) 0.137(5) Uani 1 1 d DU . .
H61 H 0.4076 -0.4464 -0.3089 0.164 Uiso 1 1 calc R . .
C62 C 0.3770(2) -0.3054(10) -0.1666(8) 0.136(5) Uani 1 1 d DU . .
H62A H 0.3728 -0.3719 -0.1361 0.205 Uiso 1 1 calc R . .
H62B H 0.3593 -0.2637 -0.1804 0.205 Uiso 1 1 calc R . .
H62C H 0.3910 -0.2626 -0.1288 0.205 Uiso 1 1 calc R . .
C63 C 0.3928(3) -0.2593(13) -0.3177(10) 0.181(7) Uani 1 1 d DU . .
H63A H 0.3855 -0.2927 -0.3740 0.271 Uiso 1 1 calc R . .
H63B H 0.4133 -0.2438 -0.3167 0.271 Uiso 1 1 calc R . .
H63C H 0.3823 -0.1920 -0.3106 0.271 Uiso 1 1 calc R . .
O20 O 0.1394(4) 0.7088(17) 0.4672(19) 0.260(7) Uani 0.60 1 d PDU C 1
N14 N 0.1123(4) 0.708(2) 0.3216(18) 0.259(7) Uani 0.60 1 d PDU C 1
C64 C 0.1217(6) 0.672(2) 0.4022(18) 0.259(7) Uani 0.60 1 d PDU C 1
H64 H 0.1138 0.6039 0.4146 0.311 Uiso 0.60 1 calc PR C 1
C65 C 0.1211(5) 0.791(2) 0.266(3) 0.260(7) Uani 0.60 1 d PDU C 1
H65A H 0.1197 0.8614 0.2943 0.389 Uiso 0.60 1 calc PR C 1
H65B H 0.1088 0.7904 0.2098 0.389 Uiso 0.60 1 calc PR C 1
H65C H 0.1411 0.7785 0.2557 0.389 Uiso 0.60 1 calc PR C 1
C66 C 0.0919(3) 0.6406(15) 0.2683(14) 0.259(7) Uani 0.60 1 d PDU C 1
H66A H 0.0819 0.6834 0.2203 0.389 Uiso 0.60 1 calc PR C 1
H66B H 0.0779 0.6116 0.3047 0.389 Uiso 0.60 1 calc PR C 1
H66C H 0.1022 0.5810 0.2439 0.389 Uiso 0.60 1 calc PR C 1
O20' O 0.1415(5) 0.7319(15) 0.4021(15) 0.224(8) Uani 0.40 1 d PRDU C 2
N14' N 0.1184(5) 0.7104(18) 0.2587(13) 0.225(8) Uani 0.40 1 d PRDU C 2
C64' C 0.1336(4) 0.7577(18) 0.3264(13) 0.224(8) Uani 0.40 1 d PRDU C 2
H64B H 0.1398 0.8279 0.3127 0.269 Uiso 0.40 1 calc PR C 2
C65' C 0.1028(7) 0.606(3) 0.266(3) 0.225(8) Uani 0.40 1 d PDU C 2
H65D H 0.1115 0.5665 0.3182 0.337 Uiso 0.40 1 calc PR C 2
H65E H 0.1042 0.5622 0.2136 0.337 Uiso 0.40 1 calc PR C 2
H65F H 0.0826 0.6203 0.2717 0.337 Uiso 0.40 1 calc PR C 2
C66' C 0.1188(7) 0.739(4) 0.1630(19) 0.225(8) Uani 0.40 1 d PDU C 2
H66D H 0.1374 0.7713 0.1551 0.337 Uiso 0.40 1 calc PR C 2
H66E H 0.1034 0.7902 0.1446 0.337 Uiso 0.40 1 calc PR C 2
H66F H 0.1160 0.6734 0.1272 0.337 Uiso 0.40 1 calc PR C 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'
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
N1 Ni1 S2 88.45(14) . . ?
N1 Ni1 S1 88.96(14) . . ?
S2 Ni1 S1 176.86(7) . . ?
N1 Ni1 S3 178.46(15) . . ?
S2 Ni1 S3 90.05(6) . . ?
S1 Ni1 S3 92.55(6) . . ?
N2 Ni2 O8 176.93(19) . . ?
N2 Ni2 O9 90.09(17) . . ?
O8 Ni2 O9 92.69(19) . . ?
N2 Ni2 O7 92.38(17) . . ?
O8 Ni2 O7 84.95(19) . . ?
O9 Ni2 O7 175.09(18) . . ?
N2 Ni2 O3 77.37(15) . . ?
O8 Ni2 O3 103.90(16) . . ?
O9 Ni2 O3 90.41(16) . . ?
O7 Ni2 O3 85.99(16) . . ?
N2 Ni2 O4 77.58(15) . . ?
O8 Ni2 O4 101.18(16) . . ?
O9 Ni2 O4 88.42(16) . . ?
O7 Ni2 O4 96.26(17) . . ?
O3 Ni2 O4 154.92(13) . . ?
N3 Ni3 S5 88.29(17) . . ?
N3 Ni3 S6 88.82(17) . . ?
S5 Ni3 S6 177.00(8) . . ?
N3 Ni3 S4 177.03(15) . . ?
S5 Ni3 S4 92.24(7) . . ?
S6 Ni3 S4 90.59(8) . . ?
C1 S1 Ni1 99.1(2) . . ?
C7 S2 Ni1 99.5(2) . . ?
C8 S3 Ni1 101.52(17) . . ?
C14 S4 Ni3 108.93(19) . . ?
C15 S5 Ni3 99.7(3) . . ?
C21 S6 Ni3 98.8(3) . . ?
C8 O3 Ni2 113.7(3) . . ?
C14 O4 Ni2 113.7(3) . . ?
C22 O7 Ni2 123.3(4) . . ?
C25 O8 Ni2 127.6(5) . . ?
C28 O9 Ni2 123.7(4) . . ?
C6 N1 C2 119.6(5) . . ?
C6 N1 Ni1 120.7(4) . . ?
C2 N1 Ni1 119.7(4) . . ?
C13 N2 C9 121.3(4) . . ?
C13 N2 Ni2 119.2(3) . . ?
C9 N2 Ni2 119.4(3) . . ?
C16 N3 C20 119.7(6) . . ?
C16 N3 Ni3 120.8(4) . . ?
C20 N3 Ni3 119.4(5) . . ?
C22 N4 C23 122.1(6) . . ?
C22 N4 C24 120.7(6) . . ?
C23 N4 C24 117.2(6) . . ?
C25 N5 C27 122.4(7) . . ?
C25 N5 C26 123.2(6) . . ?
C27 N5 C26 114.4(6) . . ?
C28 N6 C30 122.8(6) . . ?
C28 N6 C29 118.0(6) . . ?
C30 N6 C29 119.2(6) . . ?
O1 C1 C2 119.8(6) . . ?
O1 C1 S1 125.0(5) . . ?
C2 C1 S1 115.2(4) . . ?
N1 C2 C3 120.8(6) . . ?
N1 C2 C1 117.1(5) . . ?
C3 C2 C1 122.1(6) . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.6(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 118.4(6) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
N1 C6 C5 122.0(6) . . ?
N1 C6 C7 116.9(5) . . ?
C5 C6 C7 121.0(5) . . ?
O2 C7 C6 121.5(5) . . ?
O2 C7 S2 124.0(5) . . ?
C6 C7 S2 114.5(4) . . ?
O3 C8 C9 117.6(4) . . ?
O3 C8 S3 124.4(4) . . ?
C9 C8 S3 117.9(3) . . ?
N2 C9 C10 121.4(5) . . ?
N2 C9 C8 111.7(4) . . ?
C10 C9 C8 126.9(5) . . ?
C11 C10 C9 117.7(5) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 118.0(5) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
N2 C13 C12 121.0(5) . . ?
N2 C13 C14 111.7(4) . . ?
C12 C13 C14 127.3(5) . . ?
O4 C14 C13 117.6(5) . . ?
O4 C14 S4 126.1(4) . . ?
C13 C14 S4 116.3(4) . . ?
O5 C15 C16 120.3(7) . . ?
O5 C15 S5 125.2(7) . . ?
C16 C15 S5 114.5(5) . . ?
N3 C16 C17 122.5(7) . . ?
N3 C16 C15 116.6(6) . . ?
C17 C16 C15 120.9(7) . . ?
C18 C17 C16 118.1(8) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C17 C18 C19 119.7(7) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 119.9(8) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
N3 C20 C19 120.1(7) . . ?
N3 C20 C21 118.3(6) . . ?
C19 C20 C21 121.5(7) . . ?
O6 C21 C20 120.8(7) . . ?
O6 C21 S6 124.7(7) . . ?
C20 C21 S6 114.6(5) . . ?
O7 C22 N4 124.0(7) . . ?
O7 C22 H22 118.0 . . ?
N4 C22 H22 118.0 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O8 C25 N5 126.8(7) . . ?
O8 C25 H25 116.6 . . ?
N5 C25 H25 116.6 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O9 C28 N6 124.4(6) . . ?
O9 C28 H28 117.8 . . ?
N6 C28 H28 117.8 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 Ni4 S8 88.70(19) . . ?
N7 Ni4 S7 88.83(19) . . ?
S8 Ni4 S7 177.25(9) . . ?
N7 Ni4 S9 175.97(15) . . ?
S8 Ni4 S9 91.22(8) . . ?
S7 Ni4 S9 91.15(9) . . ?
N8 Ni5 O17 179.0(2) . . ?
N8 Ni5 O16 93.12(17) . . ?
O17 Ni5 O16 87.92(19) . . ?
N8 Ni5 O18 90.01(17) . . ?
O17 Ni5 O18 88.95(19) . . ?
O16 Ni5 O18 175.03(17) . . ?
N8 Ni5 O12 77.82(16) . . ?
O17 Ni5 O12 102.04(16) . . ?
O16 Ni5 O12 93.87(17) . . ?
O18 Ni5 O12 90.56(17) . . ?
N8 Ni5 O13 77.11(16) . . ?
O17 Ni5 O13 103.02(16) . . ?
O16 Ni5 O13 87.35(17) . . ?
O18 Ni5 O13 89.59(16) . . ?
O12 Ni5 O13 154.93(13) . . ?
N9 Ni6 S11 89.01(16) . . ?
N9 Ni6 S12 88.16(16) . . ?
S11 Ni6 S12 176.97(7) . . ?
N9 Ni6 S10 178.38(16) . . ?
S11 Ni6 S10 92.23(7) . . ?
S12 Ni6 S10 90.62(7) . . ?
C31 S7 Ni4 99.6(3) . . ?
C37 S8 Ni4 99.0(3) . . ?
C38 S9 Ni4 108.1(2) . . ?
C44 S10 Ni6 103.64(18) . . ?
C45 S11 Ni6 98.7(3) . . ?
C51 S12 Ni6 99.5(2) . . ?
C38 O12 Ni5 113.4(4) . . ?
C44 O13 Ni5 113.9(3) . . ?
C36 N7 C32 119.7(6) . . ?
C36 N7 Ni4 120.6(5) . . ?
C32 N7 Ni4 119.7(5) . . ?
C39 N8 C43 121.6(4) . . ?
C39 N8 Ni5 118.6(4) . . ?
C43 N8 Ni5 119.7(3) . . ?
C50 N9 C46 119.4(5) . . ?
C50 N9 Ni6 121.0(4) . . ?
C46 N9 Ni6 119.6(4) . . ?
O10 C31 C32 119.7(8) . . ?
O10 C31 S7 125.6(7) . . ?
C32 C31 S7 114.6(5) . . ?
N7 C32 C33 120.7(7) . . ?
N7 C32 C31 117.2(6) . . ?
C33 C32 C31 122.0(7) . . ?
C34 C33 C32 120.1(7) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 119.2(7) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 118.2(8) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
N7 C36 C35 122.0(7) . . ?
N7 C36 C37 117.2(6) . . ?
C35 C36 C37 120.8(8) . . ?
O11 C37 C36 121.9(8) . . ?
O11 C37 S8 123.6(7) . . ?
C36 C37 S8 114.5(6) . . ?
O12 C38 C39 118.4(5) . . ?
O12 C38 S9 125.7(5) . . ?
C39 C38 S9 115.9(4) . . ?
N8 C39 C40 120.3(5) . . ?
N8 C39 C38 111.6(5) . . ?
C40 C39 C38 128.0(5) . . ?
C41 C40 C39 118.6(6) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C40 C41 C42 120.4(5) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 117.6(6) . . ?
C43 C42 H42 121.2 . . ?
C41 C42 H42 121.2 . . ?
N8 C43 C42 121.5(5) . . ?
N8 C43 C44 111.8(4) . . ?
C42 C43 C44 126.7(5) . . ?
O13 C44 C43 117.4(5) . . ?
O13 C44 S10 124.8(4) . . ?
C43 C44 S10 117.8(4) . . ?
O14 C45 C46 119.9(7) . . ?
O14 C45 S11 124.1(7) . . ?
C46 C45 S11 116.0(5) . . ?
N9 C46 C47 120.2(7) . . ?
N9 C46 C45 116.7(6) . . ?
C47 C46 C45 123.0(6) . . ?
C48 C47 C46 119.9(7) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.1(7) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 118.1(7) . . ?
C48 C49 H49 121.0 . . ?
C50 C49 H49 121.0 . . ?
N9 C50 C49 122.2(6) . . ?
N9 C50 C51 116.4(5) . . ?
C49 C50 C51 121.3(6) . . ?
O15 C51 C50 120.6(6) . . ?
O15 C51 S12 124.5(5) . . ?
C50 C51 S12 115.0(4) . . ?
C52 O16 Ni5 124.7(5) . . ?
C52 N10 C53 117.6(13) . . ?
C52 N10 C54 124.4(15) . . ?
C53 N10 C54 117.9(13) . . ?
O16 C52 N10' 122.0(16) . . ?
O16 C52 N10 125.7(10) . . ?
N10' C52 N10 19(2) . . ?
O16 C52 H52 117.1 . . ?
N10' C52 H52 117.2 . . ?
N10 C52 H52 117.1 . . ?
O16 C52 H52' 120.0 . . ?
N10' C52 H52' 118.0 . . ?
N10 C52 H52' 111.5 . . ?
H52 C52 H52' 18.3 . . ?
N10 C53 N10' 17.2(18) . . ?
N10 C53 H53A 109.3 . . ?
N10' C53 H53A 103.8 . . ?
N10 C53 H53B 110.5 . . ?
N10' C53 H53B 127.1 . . ?
H53A C53 H53B 109.5 . . ?
N10 C53 H53C 108.6 . . ?
N10' C53 H53C 96.1 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N10 C53 H53D 109.3 . . ?
N10' C53 H53D 110.6 . . ?
H53A C53 H53D 21.8 . . ?
H53B C53 H53D 89.9 . . ?
H53C C53 H53D 127.2 . . ?
N10 C53 H53E 122.7 . . ?
N10' C53 H53E 107.8 . . ?
H53A C53 H53E 93.1 . . ?
H53B C53 H53E 110.0 . . ?
H53C C53 H53E 17.9 . . ?
H53D C53 H53E 109.5 . . ?
N10 C53 H53F 95.2 . . ?
N10' C53 H53F 110.0 . . ?
H53A C53 H53F 130.2 . . ?
H53B C53 H53F 21.4 . . ?
H53C C53 H53F 102.2 . . ?
H53D C53 H53F 109.5 . . ?
H53E C53 H53F 109.5 . . ?
C52 N10' C54' 124(3) . . ?
C52 N10' C53 118(2) . . ?
C54' N10' C53 116(3) . . ?
N10' C54' H54D 109.5 . . ?
N10' C54' H54E 109.5 . . ?
H54D C54' H54E 109.5 . . ?
N10' C54' H54F 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
C55' O17 C55 60.9(14) . . ?
C55' O17 Ni5 145.9(12) . . ?
C55 O17 Ni5 128.7(6) . . ?
C55 N11 C57 122.5(12) . . ?
C55 N11 C56 120.4(11) . . ?
C57 N11 C56 117.1(11) . . ?
O17 C55 N11 127.2(10) . . ?
O17 C55 H55 116.4 . . ?
N11 C55 H55 116.4 . . ?
C55' N11' C57' 122(3) . . ?
C55' N11' C56' 117(3) . . ?
C57' N11' C56' 120(3) . . ?
O17 C55' N11' 136(3) . . ?
O17 C55' H55' 112.0 . . ?
N11' C55' H55' 112.0 . . ?
N11' C56' H56D 109.5 . . ?
N11' C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
N11' C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
N11' C57' H57D 109.5 . . ?
N11' C57' H57E 109.5 . . ?
H57D C57' H57E 109.5 . . ?
N11' C57' H57F 109.5 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
C58 O18 Ni5 120.6(4) . . ?
C58 N12 C59 118.9(6) . . ?
C58 N12 C60 122.1(6) . . ?
C59 N12 C60 118.9(5) . . ?
O18 C58 N12 125.1(6) . . ?
O18 C58 H58 117.5 . . ?
N12 C58 H58 117.5 . . ?
N12 C59 H59A 109.5 . . ?
N12 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N12 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N12 C60 H60A 109.5 . . ?
N12 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N12 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 N13 C63 113.5(11) . . ?
C61 N13 C62 119.6(10) . . ?
C63 N13 C62 126.8(11) . . ?
O19 C61 N13 122.6(12) . . ?
O19 C61 H61 118.7 . . ?
N13 C61 H61 118.7 . . ?
N13 C62 H62A 109.5 . . ?
N13 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N13 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N13 C63 H63A 109.5 . . ?
N13 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N13 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 N14 C65 135(2) . . ?
C64 N14 C66 117(3) . . ?
C65 N14 C66 107(2) . . ?
O20 C64 N14 134(3) . . ?
O20 C64 H64 112.9 . . ?
N14 C64 H64 112.9 . . ?
N14 C65 H65A 109.5 . . ?
N14 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N14 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64' N14' C65' 123.1(17) . . ?
C64' N14' C66' 125.9(15) . . ?
C65' N14' C66' 109.9(19) . . ?
O20' C64' N14' 134.7(5) . . ?
O20' C64' H64B 112.6 . . ?
N14' C64' H64B 112.6 . . ?
N14' C65' H65D 109.5 . . ?
N14' C65' H65E 109.5 . . ?
H65D C65' H65E 109.5 . . ?
N14' C65' H65F 109.5 . . ?
H65D C65' H65F 109.5 . . ?
H65E C65' H65F 109.5 . . ?
N14' C66' H66D 109.5 . . ?
N14' C66' H66E 109.5 . . ?
H66D C66' H66E 109.5 . . ?
N14' C66' H66F 109.5 . . ?
H66D C66' H66F 109.5 . . ?
H66E C66' H66F 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 N1 1.904(4) . ?
Ni1 S2 2.1716(16) . ?
Ni1 S1 2.1752(16) . ?
Ni1 S3 2.1986(15) . ?
Ni2 N2 1.977(4) . ?
Ni2 O8 2.016(4) . ?
Ni2 O9 2.031(4) . ?
Ni2 O7 2.043(4) . ?
Ni2 O3 2.143(4) . ?
Ni2 O4 2.143(4) . ?
Ni3 N3 1.899(5) . ?
Ni3 S5 2.163(2) . ?
Ni3 S6 2.187(2) . ?
Ni3 S4 2.1895(17) . ?
S1 C1 1.738(6) . ?
S2 C7 1.740(6) . ?
S3 C8 1.713(5) . ?
S4 C14 1.706(6) . ?
S5 C15 1.734(7) . ?
S6 C21 1.743(8) . ?
O1 C1 1.224(7) . ?
O2 C7 1.215(7) . ?
O3 C8 1.244(6) . ?
O4 C14 1.233(6) . ?
O5 C15 1.216(9) . ?
O6 C21 1.220(9) . ?
O7 C22 1.228(7) . ?
O8 C25 1.178(8) . ?
O9 C28 1.238(7) . ?
N1 C6 1.334(7) . ?
N1 C2 1.352(7) . ?
N2 C13 1.326(7) . ?
N2 C9 1.330(6) . ?
N3 C16 1.334(8) . ?
N3 C20 1.345(8) . ?
N4 C22 1.328(8) . ?
N4 C23 1.455(9) . ?
N4 C24 1.462(8) . ?
N5 C25 1.338(8) . ?
N5 C27 1.449(9) . ?
N5 C26 1.451(9) . ?
N6 C28 1.318(7) . ?
N6 C30 1.449(8) . ?
N6 C29 1.463(9) . ?
C1 C2 1.486(9) . ?
C2 C3 1.395(8) . ?
C3 C4 1.373(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.498(8) . ?
C8 C9 1.507(7) . ?
C9 C10 1.395(6) . ?
C10 C11 1.387(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.521(7) . ?
C15 C16 1.492(10) . ?
C16 C17 1.398(9) . ?
C17 C18 1.367(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.475(11) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Ni4 N7 1.897(5) . ?
Ni4 S8 2.159(2) . ?
Ni4 S7 2.165(2) . ?
Ni4 S9 2.1835(19) . ?
Ni5 N8 1.989(4) . ?
Ni5 O17 2.014(4) . ?
Ni5 O16 2.017(4) . ?
Ni5 O18 2.040(4) . ?
Ni5 O12 2.131(4) . ?
Ni5 O13 2.155(4) . ?
Ni6 N9 1.912(5) . ?
Ni6 S11 2.1651(18) . ?
Ni6 S12 2.1708(17) . ?
Ni6 S10 2.1966(16) . ?
S7 C31 1.728(8) . ?
S8 C37 1.748(9) . ?
S9 C38 1.712(6) . ?
S10 C44 1.708(6) . ?
S11 C45 1.742(8) . ?
S12 C51 1.732(6) . ?
O10 C31 1.222(9) . ?
O11 C37 1.229(10) . ?
O12 C38 1.238(6) . ?
O13 C44 1.250(6) . ?
O14 C45 1.227(8) . ?
O15 C51 1.218(7) . ?
N7 C36 1.322(9) . ?
N7 C32 1.349(8) . ?
N8 C39 1.326(7) . ?
N8 C43 1.332(7) . ?
N9 C50 1.326(8) . ?
N9 C46 1.351(8) . ?
C31 C32 1.488(11) . ?
C32 C33 1.389(9) . ?
C33 C34 1.351(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.484(11) . ?
C38 C39 1.507(8) . ?
C39 C40 1.391(7) . ?
C40 C41 1.384(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.512(7) . ?
C45 C46 1.471(10) . ?
C46 C47 1.388(10) . ?
C47 C48 1.360(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.362(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.398(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.500(9) . ?
O16 C52 1.193(7) . ?
N10 C52 1.347(17) . ?
N10 C53 1.46(2) . ?
N10 C54 1.48(2) . ?
C52 N10' 1.34(3) . ?
C52 H52 0.9500 . ?
C52 H52' 0.9501 . ?
C53 N10' 1.46(3) . ?
C53 H53A 0.9797 . ?
C53 H53B 0.9799 . ?
C53 H53C 0.9800 . ?
C53 H53D 0.9797 . ?
C53 H53E 0.9800 . ?
C53 H53F 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N10' C54' 1.43(3) . ?
C54' H54D 0.9800 . ?
C54' H54E 0.9800 . ?
C54' H54F 0.9800 . ?
O17 C55' 1.08(2) . ?
O17 C55 1.161(9) . ?
N11 C55 1.311(14) . ?
N11 C57 1.446(15) . ?
N11 C56 1.475(16) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
N11' C55' 1.31(3) . ?
N11' C57' 1.46(3) . ?
N11' C56' 1.49(4) . ?
C55' H55' 0.9500 . ?
C56' H56D 0.9800 . ?
C56' H56E 0.9800 . ?
C56' H56F 0.9800 . ?
C57' H57D 0.9800 . ?
C57' H57E 0.9800 . ?
C57' H57F 0.9800 . ?
O18 C58 1.232(6) . ?
N12 C58 1.316(6) . ?
N12 C59 1.450(7) . ?
N12 C60 1.460(6) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O19 C61 1.310(14) . ?
N13 C61 1.340(14) . ?
N13 C63 1.442(13) . ?
N13 C62 1.445(13) . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O20 C64 1.30(3) . ?
N14 C64 1.341(18) . ?
N14 C65 1.43(3) . ?
N14 C66 1.449(17) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O20' C64' 1.218(3) . ?
N14' C64' 1.3251(11) . ?
N14' C65' 1.50(2) . ?
N14' C66' 1.51(2) . ?
C64' H64B 0.9500 . ?
C65' H65D 0.9800 . ?
C65' H65E 0.9800 . ?
C65' H65F 0.9800 . ?
C66' H66D 0.9800 . ?
C66' H66E 0.9800 . ?
C66' H66F 0.9800 . ?
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
N1 Ni1 S1 C1 -1.0(3) . . . . ?
S2 Ni1 S1 C1 33.5(14) . . . . ?
S3 Ni1 S1 C1 179.3(2) . . . . ?
N1 Ni1 S2 C7 0.7(2) . . . . ?
S1 Ni1 S2 C7 -33.9(14) . . . . ?
S3 Ni1 S2 C7 -179.7(2) . . . . ?
N1 Ni1 S3 C8 92(6) . . . . ?
S2 Ni1 S3 C8 78.81(19) . . . . ?
S1 Ni1 S3 C8 -99.42(19) . . . . ?
N3 Ni3 S4 C14 164(3) . . . . ?
S5 Ni3 S4 C14 63.4(2) . . . . ?
S6 Ni3 S4 C14 -117.6(2) . . . . ?
N3 Ni3 S5 C15 2.3(3) . . . . ?
S6 Ni3 S5 C15 18.1(17) . . . . ?
S4 Ni3 S5 C15 179.4(3) . . . . ?
N3 Ni3 S6 C21 0.8(3) . . . . ?
S5 Ni3 S6 C21 -15.0(17) . . . . ?
S4 Ni3 S6 C21 -176.3(3) . . . . ?
N2 Ni2 O3 C8 4.4(4) . . . . ?
O8 Ni2 O3 C8 -172.7(4) . . . . ?
O9 Ni2 O3 C8 94.4(4) . . . . ?
O7 Ni2 O3 C8 -88.9(4) . . . . ?
O4 Ni2 O3 C8 7.3(6) . . . . ?
N2 Ni2 O4 C14 4.4(4) . . . . ?
O8 Ni2 O4 C14 -178.5(4) . . . . ?
O9 Ni2 O4 C14 -86.1(4) . . . . ?
O7 Ni2 O4 C14 95.5(4) . . . . ?
O3 Ni2 O4 C14 1.5(6) . . . . ?
N2 Ni2 O7 C22 144.6(5) . . . . ?
O8 Ni2 O7 C22 -33.9(5) . . . . ?
O9 Ni2 O7 C22 -95(2) . . . . ?
O3 Ni2 O7 C22 -138.2(5) . . . . ?
O4 Ni2 O7 C22 66.8(5) . . . . ?
N2 Ni2 O8 C25 116(4) . . . . ?
O9 Ni2 O8 C25 -38.8(6) . . . . ?
O7 Ni2 O8 C25 145.6(6) . . . . ?
O3 Ni2 O8 C25 -129.8(6) . . . . ?
O4 Ni2 O8 C25 50.2(6) . . . . ?
N2 Ni2 O9 C28 113.7(5) . . . . ?
O8 Ni2 O9 C28 -67.6(5) . . . . ?
O7 Ni2 O9 C28 -7(2) . . . . ?
O3 Ni2 O9 C28 36.3(5) . . . . ?
O4 Ni2 O9 C28 -168.7(5) . . . . ?
S2 Ni1 N1 C6 0.4(4) . . . . ?
S1 Ni1 N1 C6 178.6(4) . . . . ?
S3 Ni1 N1 C6 -13(6) . . . . ?
S2 Ni1 N1 C2 -177.7(4) . . . . ?
S1 Ni1 N1 C2 0.5(4) . . . . ?
S3 Ni1 N1 C2 169(20) . . . . ?
O8 Ni2 N2 C13 -70(4) . . . . ?
O9 Ni2 N2 C13 84.7(4) . . . . ?
O7 Ni2 N2 C13 -99.5(4) . . . . ?
O3 Ni2 N2 C13 175.1(4) . . . . ?
O4 Ni2 N2 C13 -3.6(4) . . . . ?
O8 Ni2 N2 C9 111(4) . . . . ?
O9 Ni2 N2 C9 -94.0(4) . . . . ?
O7 Ni2 N2 C9 81.7(4) . . . . ?
O3 Ni2 N2 C9 -3.6(4) . . . . ?
O4 Ni2 N2 C9 177.6(4) . . . . ?
S5 Ni3 N3 C16 -3.4(4) . . . . ?
S6 Ni3 N3 C16 177.4(4) . . . . ?
S4 Ni3 N3 C16 -104(3) . . . . ?
S5 Ni3 N3 C20 179.5(5) . . . . ?
S6 Ni3 N3 C20 0.3(4) . . . . ?
S4 Ni3 N3 C20 79(4) . . . . ?
Ni1 S1 C1 O1 -178.5(6) . . . . ?
Ni1 S1 C1 C2 1.4(5) . . . . ?
C6 N1 C2 C3 0.8(8) . . . . ?
Ni1 N1 C2 C3 178.9(5) . . . . ?
C6 N1 C2 C1 -177.8(5) . . . . ?
Ni1 N1 C2 C1 0.3(7) . . . . ?
O1 C1 C2 N1 178.7(6) . . . . ?
S1 C1 C2 N1 -1.3(7) . . . . ?
O1 C1 C2 C3 0.2(10) . . . . ?
S1 C1 C2 C3 -179.8(5) . . . . ?
N1 C2 C3 C4 -1.3(10) . . . . ?
C1 C2 C3 C4 177.2(6) . . . . ?
C2 C3 C4 C5 0.7(10) . . . . ?
C3 C4 C5 C6 0.4(10) . . . . ?
C2 N1 C6 C5 0.3(8) . . . . ?
Ni1 N1 C6 C5 -177.7(4) . . . . ?
C2 N1 C6 C7 176.5(5) . . . . ?
Ni1 N1 C6 C7 -1.5(7) . . . . ?
C4 C5 C6 N1 -0.9(9) . . . . ?
C4 C5 C6 C7 -177.0(6) . . . . ?
N1 C6 C7 O2 -176.8(6) . . . . ?
C5 C6 C7 O2 -0.5(9) . . . . ?
N1 C6 C7 S2 2.1(7) . . . . ?
C5 C6 C7 S2 178.3(5) . . . . ?
Ni1 S2 C7 O2 177.3(6) . . . . ?
Ni1 S2 C7 C6 -1.6(4) . . . . ?
Ni2 O3 C8 C9 -4.5(6) . . . . ?
Ni2 O3 C8 S3 178.7(3) . . . . ?
Ni1 S3 C8 O3 7.7(5) . . . . ?
Ni1 S3 C8 C9 -169.1(3) . . . . ?
C13 N2 C9 C10 1.3(8) . . . . ?
Ni2 N2 C9 C10 -180.0(4) . . . . ?
C13 N2 C9 C8 -176.3(5) . . . . ?
Ni2 N2 C9 C8 2.4(6) . . . . ?
O3 C8 C9 N2 1.7(7) . . . . ?
S3 C8 C9 N2 178.7(4) . . . . ?
O3 C8 C9 C10 -175.8(5) . . . . ?
S3 C8 C9 C10 1.3(7) . . . . ?
N2 C9 C10 C11 -1.0(8) . . . . ?
C8 C9 C10 C11 176.3(5) . . . . ?
C9 C10 C11 C12 0.1(8) . . . . ?
C10 C11 C12 C13 0.4(8) . . . . ?
C9 N2 C13 C12 -0.8(8) . . . . ?
Ni2 N2 C13 C12 -179.5(4) . . . . ?
C9 N2 C13 C14 -178.8(4) . . . . ?
Ni2 N2 C13 C14 2.5(6) . . . . ?
C11 C12 C13 N2 0.0(8) . . . . ?
C11 C12 C13 C14 177.6(5) . . . . ?
Ni2 O4 C14 C13 -4.4(6) . . . . ?
Ni2 O4 C14 S4 175.0(3) . . . . ?
N2 C13 C14 O4 1.5(7) . . . . ?
C12 C13 C14 O4 -176.2(5) . . . . ?
N2 C13 C14 S4 -177.9(4) . . . . ?
C12 C13 C14 S4 4.3(8) . . . . ?
Ni3 S4 C14 O4 9.8(6) . . . . ?
Ni3 S4 C14 C13 -170.8(3) . . . . ?
Ni3 S5 C15 O5 179.9(7) . . . . ?
Ni3 S5 C15 C16 -1.5(6) . . . . ?
C20 N3 C16 C17 1.4(9) . . . . ?
Ni3 N3 C16 C17 -175.8(5) . . . . ?
C20 N3 C16 C15 -179.7(6) . . . . ?
Ni3 N3 C16 C15 3.1(8) . . . . ?
O5 C15 C16 N3 177.9(7) . . . . ?
S5 C15 C16 N3 -0.7(8) . . . . ?
O5 C15 C16 C17 -3.1(11) . . . . ?
S5 C15 C16 C17 178.2(5) . . . . ?
N3 C16 C17 C18 -1.3(10) . . . . ?
C15 C16 C17 C18 179.8(7) . . . . ?
C16 C17 C18 C19 -0.6(11) . . . . ?
C17 C18 C19 C20 2.5(12) . . . . ?
C16 N3 C20 C19 0.6(10) . . . . ?
Ni3 N3 C20 C19 177.7(5) . . . . ?
C16 N3 C20 C21 -178.8(6) . . . . ?
Ni3 N3 C20 C21 -1.6(8) . . . . ?
C18 C19 C20 N3 -2.5(12) . . . . ?
C18 C19 C20 C21 176.8(7) . . . . ?
N3 C20 C21 O6 -178.8(7) . . . . ?
C19 C20 C21 O6 1.9(13) . . . . ?
N3 C20 C21 S6 2.3(9) . . . . ?
C19 C20 C21 S6 -177.0(6) . . . . ?
Ni3 S6 C21 O6 179.4(8) . . . . ?
Ni3 S6 C21 C20 -1.8(6) . . . . ?
Ni2 O7 C22 N4 147.3(5) . . . . ?
C23 N4 C22 O7 -2.2(10) . . . . ?
C24 N4 C22 O7 -178.9(6) . . . . ?
Ni2 O8 C25 N5 -162.0(5) . . . . ?
C27 N5 C25 O8 -176.7(7) . . . . ?
C26 N5 C25 O8 5.5(11) . . . . ?
Ni2 O9 C28 N6 -170.4(5) . . . . ?
C30 N6 C28 O9 -178.4(7) . . . . ?
C29 N6 C28 O9 -0.2(10) . . . . ?
N7 Ni4 S7 C31 2.3(3) . . . . ?
S8 Ni4 S7 C31 28(2) . . . . ?
S9 Ni4 S7 C31 178.2(3) . . . . ?
N7 Ni4 S8 C37 -0.3(3) . . . . ?
S7 Ni4 S8 C37 -26(2) . . . . ?
S9 Ni4 S8 C37 -176.2(3) . . . . ?
N7 Ni4 S9 C38 154(3) . . . . ?
S8 Ni4 S9 C38 -117.1(3) . . . . ?
S7 Ni4 S9 C38 64.3(3) . . . . ?
N9 Ni6 S10 C44 115(5) . . . . ?
S11 Ni6 S10 C44 -105.5(2) . . . . ?
S12 Ni6 S10 C44 73.5(2) . . . . ?
N9 Ni6 S11 C45 -0.3(3) . . . . ?
S12 Ni6 S11 C45 20.7(16) . . . . ?
S10 Ni6 S11 C45 -179.3(3) . . . . ?
N9 Ni6 S12 C51 0.5(3) . . . . ?
S11 Ni6 S12 C51 -20.6(16) . . . . ?
S10 Ni6 S12 C51 179.4(2) . . . . ?
N8 Ni5 O12 C38 0.4(4) . . . . ?
O17 Ni5 O12 C38 -178.5(4) . . . . ?
O16 Ni5 O12 C38 92.8(4) . . . . ?
O18 Ni5 O12 C38 -89.5(4) . . . . ?
O13 Ni5 O12 C38 0.8(6) . . . . ?
N8 Ni5 O13 C44 1.4(4) . . . . ?
O17 Ni5 O13 C44 -179.6(4) . . . . ?
O16 Ni5 O13 C44 -92.4(4) . . . . ?
O18 Ni5 O13 C44 91.5(4) . . . . ?
O12 Ni5 O13 C44 1.1(6) . . . . ?
S8 Ni4 N7 C36 -0.8(5) . . . . ?
S7 Ni4 N7 C36 178.0(5) . . . . ?
S9 Ni4 N7 C36 88(3) . . . . ?
S8 Ni4 N7 C32 178.9(4) . . . . ?
S7 Ni4 N7 C32 -2.3(4) . . . . ?
S9 Ni4 N7 C32 -92(3) . . . . ?
O17 Ni5 N8 C39 79(12) . . . . ?
O16 Ni5 N8 C39 -97.0(4) . . . . ?
O18 Ni5 N8 C39 86.8(4) . . . . ?
O12 Ni5 N8 C39 -3.7(4) . . . . ?
O13 Ni5 N8 C39 176.4(4) . . . . ?
O17 Ni5 N8 C43 -97(11) . . . . ?
O16 Ni5 N8 C43 86.8(4) . . . . ?
O18 Ni5 N8 C43 -89.3(4) . . . . ?
O12 Ni5 N8 C43 -179.9(4) . . . . ?
O13 Ni5 N8 C43 0.3(4) . . . . ?
S11 Ni6 N9 C50 179.3(4) . . . . ?
S12 Ni6 N9 C50 0.4(4) . . . . ?
S10 Ni6 N9 C50 -41(6) . . . . ?
S11 Ni6 N9 C46 0.3(4) . . . . ?
S12 Ni6 N9 C46 -178.6(4) . . . . ?
S10 Ni6 N9 C46 140(5) . . . . ?
Ni4 S7 C31 O10 177.7(7) . . . . ?
Ni4 S7 C31 C32 -2.2(6) . . . . ?
C36 N7 C32 C33 2.2(9) . . . . ?
Ni4 N7 C32 C33 -177.5(4) . . . . ?
C36 N7 C32 C31 -178.9(6) . . . . ?
Ni4 N7 C32 C31 1.4(7) . . . . ?
O10 C31 C32 N7 -179.0(7) . . . . ?
S7 C31 C32 N7 0.9(8) . . . . ?
O10 C31 C32 C33 -0.1(11) . . . . ?
S7 C31 C32 C33 179.8(5) . . . . ?
N7 C32 C33 C34 -3.1(10) . . . . ?
C31 C32 C33 C34 178.1(7) . . . . ?
C32 C33 C34 C35 2.0(11) . . . . ?
C33 C34 C35 C36 -0.2(11) . . . . ?
C32 N7 C36 C35 -0.3(10) . . . . ?
Ni4 N7 C36 C35 179.4(5) . . . . ?
C32 N7 C36 C37 -177.8(6) . . . . ?
Ni4 N7 C36 C37 1.9(9) . . . . ?
C34 C35 C36 N7 -0.7(11) . . . . ?
C34 C35 C36 C37 176.7(7) . . . . ?
N7 C36 C37 O11 175.8(8) . . . . ?
C35 C36 C37 O11 -1.8(13) . . . . ?
N7 C36 C37 S8 -2.0(9) . . . . ?
C35 C36 C37 S8 -179.6(6) . . . . ?
Ni4 S8 C37 O11 -176.6(8) . . . . ?
Ni4 S8 C37 C36 1.2(6) . . . . ?
Ni5 O12 C38 C39 2.5(7) . . . . ?
Ni5 O12 C38 S9 -176.6(4) . . . . ?
Ni4 S9 C38 O12 9.8(6) . . . . ?
Ni4 S9 C38 C39 -169.4(4) . . . . ?
C43 N8 C39 C40 1.0(9) . . . . ?
Ni5 N8 C39 C40 -175.0(5) . . . . ?
C43 N8 C39 C38 -178.1(5) . . . . ?
Ni5 N8 C39 C38 5.9(6) . . . . ?
O12 C38 C39 N8 -5.5(8) . . . . ?
S9 C38 C39 N8 173.7(4) . . . . ?
O12 C38 C39 C40 175.5(6) . . . . ?
S9 C38 C39 C40 -5.3(9) . . . . ?
N8 C39 C40 C41 -1.2(9) . . . . ?
C38 C39 C40 C41 177.8(6) . . . . ?
C39 C40 C41 C42 0.4(10) . . . . ?
C40 C41 C42 C43 0.6(10) . . . . ?
C39 N8 C43 C42 0.0(8) . . . . ?
Ni5 N8 C43 C42 176.0(4) . . . . ?
C39 N8 C43 C44 -177.6(5) . . . . ?
Ni5 N8 C43 C44 -1.6(6) . . . . ?
C41 C42 C43 N8 -0.8(9) . . . . ?
C41 C42 C43 C44 176.5(6) . . . . ?
Ni5 O13 C44 C43 -2.7(6) . . . . ?
Ni5 O13 C44 S10 179.2(3) . . . . ?
N8 C43 C44 O13 2.9(7) . . . . ?
C42 C43 C44 O13 -174.6(6) . . . . ?
N8 C43 C44 S10 -178.9(4) . . . . ?
C42 C43 C44 S10 3.7(8) . . . . ?
Ni6 S10 C44 O13 7.7(5) . . . . ?
Ni6 S10 C44 C43 -170.4(4) . . . . ?
Ni6 S11 C45 O14 -178.4(8) . . . . ?
Ni6 S11 C45 C46 0.4(6) . . . . ?
C50 N9 C46 C47 0.0(9) . . . . ?
Ni6 N9 C46 C47 179.1(5) . . . . ?
C50 N9 C46 C45 -179.1(6) . . . . ?
Ni6 N9 C46 C45 -0.1(8) . . . . ?
O14 C45 C46 N9 178.6(7) . . . . ?
S11 C45 C46 N9 -0.3(9) . . . . ?
O14 C45 C46 C47 -0.5(12) . . . . ?
S11 C45 C46 C47 -179.3(6) . . . . ?
N9 C46 C47 C48 -0.9(11) . . . . ?
C45 C46 C47 C48 178.2(7) . . . . ?
C46 C47 C48 C49 0.5(12) . . . . ?
C47 C48 C49 C50 0.7(12) . . . . ?
C46 N9 C50 C49 1.2(9) . . . . ?
Ni6 N9 C50 C49 -177.8(5) . . . . ?
C46 N9 C50 C51 177.8(5) . . . . ?
Ni6 N9 C50 C51 -1.3(7) . . . . ?
C48 C49 C50 N9 -1.6(10) . . . . ?
C48 C49 C50 C51 -177.9(6) . . . . ?
N9 C50 C51 O15 -177.2(6) . . . . ?
C49 C50 C51 O15 -0.7(10) . . . . ?
N9 C50 C51 S12 1.7(7) . . . . ?
C49 C50 C51 S12 178.2(5) . . . . ?
Ni6 S12 C51 O15 177.6(6) . . . . ?
Ni6 S12 C51 C50 -1.2(5) . . . . ?
N8 Ni5 O16 C52 127.7(6) . . . . ?
O17 Ni5 O16 C52 -52.2(6) . . . . ?
O18 Ni5 O16 C52 -103(2) . . . . ?
O12 Ni5 O16 C52 49.7(6) . . . . ?
O13 Ni5 O16 C52 -155.4(6) . . . . ?
Ni5 O16 C52 N10' -176.7(19) . . . . ?
Ni5 O16 C52 N10 161.1(9) . . . . ?
C53 N10 C52 O16 9.9(18) . . . . ?
C54 N10 C52 O16 -168.7(12) . . . . ?
C53 N10 C52 N10' -75(6) . . . . ?
C54 N10 C52 N10' 106(7) . . . . ?
C52 N10 C53 N10' 74(6) . . . . ?
C54 N10 C53 N10' -108(7) . . . . ?
O16 C52 N10' C54' 167(3) . . . . ?
N10 C52 N10' C54' -86(7) . . . . ?
O16 C52 N10' C53 -33(4) . . . . ?
N10 C52 N10' C53 75(6) . . . . ?
N10 C53 N10' C52 -76(6) . . . . ?
N10 C53 N10' C54' 87(7) . . . . ?
N8 Ni5 O17 C55' -135(11) . . . . ?
O16 Ni5 O17 C55' 41(3) . . . . ?
O18 Ni5 O17 C55' -143(3) . . . . ?
O12 Ni5 O17 C55' -52(3) . . . . ?
O13 Ni5 O17 C55' 128(3) . . . . ?
N8 Ni5 O17 C55 -41(12) . . . . ?
O16 Ni5 O17 C55 135.3(7) . . . . ?
O18 Ni5 O17 C55 -48.6(7) . . . . ?
O12 Ni5 O17 C55 41.8(7) . . . . ?
O13 Ni5 O17 C55 -137.9(7) . . . . ?
C55' O17 C55 N11 -19.6(17) . . . . ?
Ni5 O17 C55 N11 -159.9(10) . . . . ?
C57 N11 C55 O17 -177.3(11) . . . . ?
C56 N11 C55 O17 2(2) . . . . ?
C55 O17 C55' N11' 37(3) . . . . ?
Ni5 O17 C55' N11' 154(3) . . . . ?
C57' N11' C55' O17 172(3) . . . . ?
C56' N11' C55' O17 -2(6) . . . . ?
N8 Ni5 O18 C58 120.1(5) . . . . ?
O17 Ni5 O18 C58 -60.0(5) . . . . ?
O16 Ni5 O18 C58 -9(2) . . . . ?
O12 Ni5 O18 C58 -162.1(5) . . . . ?
O13 Ni5 O18 C58 43.0(5) . . . . ?
Ni5 O18 C58 N12 179.0(5) . . . . ?
C59 N12 C58 O18 2.1(11) . . . . ?
C60 N12 C58 O18 177.5(7) . . . . ?
C63 N13 C61 O19 -175.1(15) . . . . ?
C62 N13 C61 O19 8(2) . . . . ?
C65 N14 C64 O20 15(6) . . . . ?
C66 N14 C64 O20 -180(3) . . . . ?
C65' N14' C64' O20' 8(3) . . . . ?
C66' N14' C64' O20' -158(5) . . . . ?
