#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:14:31 +0100 (vie 25 de mar de 2016) $
#$Revision: 180067 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/13/7051352.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_7051352
loop_
_publ_author_name
'Liu Ze-hua'
'Duan Chun-ying'
'Li Ji-hui'
'Liu Yong-jiang'
'Mei Yu-hua'
'You Xiao-zeng'
_publ_section_title
;
 Structural dependence of π--π interactions in dithiocarbazato and
 thiosemicarbazato nickel complexes
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              1057
_journal_page_last               1062
_journal_paper_doi               10.1039/b004846l
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C28 H22 N6 Ni O S2'
_chemical_formula_weight         581.35
_chemical_name_systematic
; 
bis(fluorene-9-one thiosemicarbazato)nickel monohydrate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                91.439(14)
_cell_angle_beta                 99.301(12)
_cell_angle_gamma                106.954(12)
_cell_formula_units_Z            4
_cell_length_a                   12.2943(14)
_cell_length_b                   14.670(2)
_cell_length_c                   15.508(2)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.21
_cell_measurement_theta_min      4.77
_cell_volume                     2632.5(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7281
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        6.16
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.5793
_exptl_absorpt_correction_T_min  0.4969
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark-brown                 '
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       'block                '
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.439
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_obs   1.027
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         6890
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.013
_refine_ls_restrained_S_obs      1.028
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_obs          0.0420
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0646P)²+3.8471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1225
_refine_ls_wR_factor_obs         0.1108
_reflns_number_observed          5637
_reflns_number_total             6892
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004846l.txt
_cod_data_source_block           nickle_complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+3.8471P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+3.8471P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7051352
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 0.69296(4) 0.20286(4) 0.15255(3) 0.0282(2) Uani 1 d . .
S1 S 0.51032(9) 0.18267(9) 0.12660(7) 0.0383(3) Uani 1 d . .
S2 S 0.69931(11) 0.24080(10) 0.28795(7) 0.0445(3) Uani 1 d . .
N1 N 0.4091(4) 0.1940(3) -0.0355(4) 0.0447(11) Uani 1 d . .
H1NA H 0.3496(47) 0.1938(35) -0.0079(33) 0.051(15) Uiso 1 d . .
H1NB H 0.4046(49) 0.1915(40) -0.0823(37) 0.052(20) Uiso 1 d . .
N2 N 0.5849(3) 0.1680(3) -0.0260(2) 0.0322(8) Uani 1 d . .
N3 N 0.6718(3) 0.1490(2) 0.0340(2) 0.0286(8) Uani 1 d . .
N4 N 0.8696(5) 0.2221(3) 0.4061(3) 0.0463(11) Uani 1 d . .
H4NA H 0.8132(44) 0.2088(34) 0.4386(33) 0.044(15) Uiso 1 d . .
H4NB H 0.9366(52) 0.2194(40) 0.4248(37) 0.063(19) Uiso 1 d . .
N5 N 0.9071(3) 0.2292(3) 0.2657(2) 0.0368(9) Uani 1 d . .
N6 N 0.8588(3) 0.2455(2) 0.1813(2) 0.0313(8) Uani 1 d . .
C1 C 0.5035(4) 0.1812(3) 0.0133(3) 0.0316(10) Uani 1 d . .
C2 C 0.7351(3) 0.1055(3) -0.0007(3) 0.0300(10) Uani 1 d . .
C3 C 0.8302(5) 0.0083(4) -0.1831(4) 0.0520(14) Uani 1 d . .
H3A H 0.8661(43) -0.0388(36) -0.1879(32) 0.051(15) Uiso 1 d . .
C4 C 0.8041(6) 0.0596(5) -0.2515(4) 0.065(2) Uani 1 d . .
H4A H 0.8245(53) 0.0449(44) -0.3020(42) 0.083(20) Uiso 1 d . .
C5 C 0.7524(5) 0.1303(5) -0.2422(4) 0.060(2) Uani 1 d . .
H5A H 0.7446(49) 0.1707(42) -0.2833(39) 0.067(18) Uiso 1 d . .
C6 C 0.7221(4) 0.1486(4) -0.1627(3) 0.0443(12) Uani 1 d . .
H6A H 0.6877(37) 0.1952(32) -0.1584(28) 0.034(12) Uiso 1 d . .
C7 C 0.7457(4) 0.0967(3) -0.0940(3) 0.0347(10) Uani 1 d . .
C8 C 0.8034(4) 0.0277(3) -0.1031(3) 0.0368(11) Uani 1 d . .
C9 C 0.8304(4) -0.0079(3) -0.0173(3) 0.0358(11) Uani 1 d . .
C10 C 0.7972(3) 0.0436(3) 0.0463(3) 0.0308(10) Uani 1 d . .
C11 C 0.8104(4) 0.0216(3) 0.1332(3) 0.0369(11) Uani 1 d . .
H11A H 0.7757(42) 0.0506(35) 0.1821(33) 0.057(15) Uiso 1 d . .
C12 C 0.8574(4) -0.0522(3) 0.1557(3) 0.0430(12) Uani 1 d . .
H12A H 0.8703(39) -0.0705(32) 0.2214(32) 0.047(13) Uiso 1 d . .
C13 C 0.8906(4) -0.1026(4) 0.0922(4) 0.0492(13) Uani 1 d . .
H13A H 0.9178(42) -0.1517(37) 0.1141(32) 0.051(14) Uiso 1 d . .
C14 C 0.8765(4) -0.0812(4) 0.0053(4) 0.0454(12) Uani 1 d . .
H14A H 0.8993(38) -0.1172(33) -0.0429(31) 0.046(13) Uiso 1 d . .
C15 C 0.8368(4) 0.2288(3) 0.3205(3) 0.0355(11) Uani 1 d . .
C16 C 0.9310(4) 0.2831(3) 0.1308(3) 0.0331(10) Uani 1 d . .
C17 C 1.2051(5) 0.3392(4) 0.0511(5) 0.059(2) Uani 1 d . .
H17A H 1.2264(48) 0.3633(40) -0.0020(37) 0.065(17) Uiso 1 d . .
C18 C 1.2793(5) 0.3165(4) 0.1170(5) 0.068(2) Uani 1 d . .
H18A H 1.3560(53) 0.3216(40) 0.1100(36) 0.071(17) Uiso 1 d . .
C19 C 1.2447(5) 0.2843(5) 0.1933(5) 0.067(2) Uani 1 d . .
H19A H 1.2878(48) 0.2694(38) 0.2326(36) 0.053(17) Uiso 1 d . .
C20 C 1.1328(4) 0.2712(4) 0.2071(4) 0.0527(14) Uani 1 d . .
H20A H 1.1105(44) 0.2570(37) 0.2610(35) 0.055(16) Uiso 1 d . .
C21 C 1.0561(4) 0.2934(3) 0.1403(3) 0.0397(11) Uani 1 d . .
C22 C 1.0920(4) 0.3277(3) 0.0630(3) 0.0444(12) Uani 1 d . .
C23 C 0.9972(4) 0.3487(3) 0.0059(3) 0.0425(12) Uani 1 d . .
C24 C 0.9001(4) 0.3242(3) 0.0468(3) 0.0352(10) Uani 1 d . .
C25 C 0.8043(5) 0.3507(3) 0.0129(3) 0.0402(11) Uani 1 d . .
H25A H 0.7452(36) 0.3364(28) 0.0376(26) 0.020(11) Uiso 1 d . .
C26 C 0.8025(5) 0.3952(4) -0.0647(3) 0.0518(13) Uani 1 d . .
H26A H 0.7364(41) 0.4111(33) -0.0859(30) 0.042(13) Uiso 1 d . .
C27 C 0.8951(6) 0.4150(4) -0.1066(4) 0.063(2) Uani 1 d . .
H27A H 0.8894(47) 0.4467(40) -0.1584(38) 0.067(17) Uiso 1 d . .
C28 C 0.9921(6) 0.3921(4) -0.0721(4) 0.058(2) Uani 1 d . .
H28A H 1.0553(45) 0.4102(36) -0.0891(33) 0.048(16) Uiso 1 d . .
Ni2 Ni 0.74714(5) 0.88013(4) 0.40790(3) 0.0289(2) Uani 1 d . .
S21 S 0.83964(11) 0.97614(8) 0.52011(7) 0.0388(3) Uani 1 d . .
S22 S 0.69733(11) 0.99142(8) 0.34145(7) 0.0400(3) Uani 1 d . .
N21 N 0.9749(4) 0.9212(4) 0.6474(3) 0.0470(12) Uani 1 d . .
H1ND H 1.0069(52) 0.8707(45) 0.6728(40) 0.081(20) Uiso 1 d . .
H1NC H 1.0046(41) 0.9638(34) 0.6490(32) 0.020(16) Uiso 1 d . .
N22 N 0.8579(3) 0.8008(2) 0.5509(2) 0.0347(9) Uani 1 d . .
N23 N 0.7633(3) 0.7795(2) 0.4819(2) 0.0306(8) Uani 1 d . .
N24 N 0.5412(4) 0.9517(4) 0.1966(3) 0.0467(11) Uani 1 d . .
H4ND H 0.5392(45) 1.0099(42) 0.2061(34) 0.058(17) Uiso 1 d . .
H4NC H 0.5074(40) 0.9216(34) 0.1551(32) 0.031(14) Uiso 1 d . .
N25 N 0.6127(3) 0.8285(2) 0.2355(2) 0.0351(9) Uani 1 d . .
N26 N 0.6986(3) 0.8086(2) 0.2955(2) 0.0296(8) Uani 1 d . .
C31 C 0.8938(4) 0.8918(3) 0.5743(3) 0.0323(10) Uani 1 d . .
C32 C 0.7056(4) 0.6889(3) 0.4675(3) 0.0322(10) Uani 1 d . .
C33 C 0.6866(7) 0.4381(4) 0.4449(4) 0.068(2) Uani 1 d . .
H33A H 0.6295(49) 0.3825(43) 0.4108(37) 0.070(17) Uiso 1 d . .
C34 C 0.7886(7) 0.4318(5) 0.4921(5) 0.080(2) Uani 1 d . .
H34A H 0.8080(53) 0.3721(48) 0.4858(40) 0.086(20) Uiso 1 d . .
C35 C 0.8669(6) 0.5104(4) 0.5395(4) 0.068(2) Uani 1 d . .
H35A H 0.9355(44) 0.5127(35) 0.5742(33) 0.050(15) Uiso 1 d . .
C36 C 0.8464(5) 0.5982(4) 0.5413(4) 0.0500(13) Uani 1 d . .
H36A H 0.9012(48) 0.6529(41) 0.5755(35) 0.065(17) Uiso 1 d . .
C37 C 0.7448(4) 0.6055(3) 0.4926(3) 0.0387(11) Uani 1 d . .
C38 C 0.6635(5) 0.5243(3) 0.4452(3) 0.0470(13) Uani 1 d . .
C39 C 0.5647(4) 0.5519(3) 0.4000(3) 0.0448(12) Uani 1 d . .
C40 C 0.5895(4) 0.6510(3) 0.4127(3) 0.0360(11) Uani 1 d . .
C41 C 0.5070(4) 0.6956(4) 0.3820(3) 0.0466(12) Uani 1 d . .
H41A H 0.5210(38) 0.7590(35) 0.3971(29) 0.037(13) Uiso 1 d . .
C42 C 0.4010(5) 0.6393(5) 0.3357(4) 0.060(2) Uani 1 d . .
H42A H 0.3396(50) 0.6684(40) 0.3131(37) 0.071(17) Uiso 1 d . .
C43 C 0.3775(5) 0.5425(5) 0.3213(4) 0.065(2) Uani 1 d . .
H43A H 0.2959(59) 0.5054(47) 0.2861(42) 0.097(21) Uiso 1 d . .
C44 C 0.4574(5) 0.4976(4) 0.3540(4) 0.065(2) Uani 1 d . .
H44A H 0.4374(45) 0.4283(42) 0.3455(34) 0.061(16) Uiso 1 d . .
C45 C 0.6099(4) 0.9164(3) 0.2526(3) 0.0337(10) Uani 1 d . .
C46 C 0.7303(4) 0.7344(3) 0.2733(3) 0.0296(10) Uani 1 d . .
C47 C 0.6939(5) 0.4984(4) 0.1729(4) 0.0514(13) Uani 1 d . .
H47A H 0.7420(38) 0.4570(33) 0.1786(29) 0.038(12) Uiso 1 d . .
C48 C 0.5851(5) 0.4727(4) 0.1218(4) 0.0589(15) Uani 1 d . .
H48A H 0.5607(55) 0.4105(48) 0.0845(43) 0.096(21) Uiso 1 d . .
C49 C 0.5189(5) 0.5342(4) 0.1158(4) 0.0547(14) Uani 1 d . .
H49A H 0.4410(53) 0.5122(43) 0.0800(39) 0.079(19) Uiso 1 d . .
C50 C 0.5592(4) 0.6248(3) 0.1602(3) 0.0415(12) Uani 1 d . .
H50A H 0.5149(38) 0.6624(32) 0.1568(28) 0.033(13) Uiso 1 d . .
C51 C 0.6676(4) 0.6515(3) 0.2107(3) 0.0317(10) Uani 1 d . .
C52 C 0.7352(4) 0.5884(3) 0.2176(3) 0.0374(11) Uani 1 d . .
C53 C 0.8444(4) 0.6326(3) 0.2761(3) 0.0368(11) Uani 1 d . .
C54 C 0.8419(4) 0.7215(3) 0.3111(3) 0.0323(10) Uani 1 d . .
C55 C 0.9399(4) 0.7837(4) 0.3606(3) 0.0359(11) Uani 1 d . .
H55A H 0.9387(38) 0.8410(35) 0.3793(29) 0.039(13) Uiso 1 d . .
C56 C 1.0399(4) 0.7573(4) 0.3760(3) 0.0450(12) Uani 1 d . .
H56A H 1.1046(45) 0.8013(36) 0.4120(33) 0.053(15) Uiso 1 d . .
C57 C 1.0424(5) 0.6697(4) 0.3446(3) 0.0512(14) Uani 1 d . .
H57A H 1.1127(45) 0.6536(35) 0.3548(32) 0.053(14) Uiso 1 d . .
C58 C 0.9443(5) 0.6060(4) 0.2946(3) 0.0487(13) Uani 1 d . .
H58A H 0.9451(39) 0.5454(35) 0.2697(30) 0.046(13) Uiso 1 d . .
O1W O 0.6669(6) 0.1711(7) 0.5132(4) 0.181(4) Uani 1 d . .
H1WA H 0.6728(6) 0.1905(7) 0.5252(4) 0.272 Uiso 1 d R .
H1WB H 0.5986(6) 0.0927(7) 0.5289(4) 0.272 Uiso 1 d R .
O2W O 0.4101(13) 0.1444(15) 0.3513(11) 0.154(8) Uani 0.47(2) d PU .
H2WA H 0.3438(13) 0.0819(15) 0.3723(11) 0.231 Uiso 0.47(2) d PR 1
H2WB H 0.3203(13) 0.1419(15) 0.3190(11) 0.231 Uiso 0.47(2) d PR 1
O2W' O 0.4544(14) 0.1955(16) 0.4080(12) 0.199(8) Uani 0.53(2) d PU 2
H2WD H 0.4596(14) 0.1179(16) 0.4356(12) 0.298 Uiso 0.53(2) d PR 2
H2WC H 0.4837(14) 0.2379(16) 0.4108(12) 0.298 Uiso 0.53(2) d PR 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'
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'
O O 0.0106 0.0060 '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
N6 Ni1 N3 100.30(14) . . ?
N6 Ni1 S2 84.97(11) . . ?
N3 Ni1 S2 170.88(11) . . ?
N6 Ni1 S1 169.27(11) . . ?
N3 Ni1 S1 85.68(10) . . ?
S2 Ni1 S1 90.32(5) . . ?
C1 S1 Ni1 93.43(15) . . ?
C15 S2 Ni1 93.76(15) . . ?
C1 N2 N3 110.9(3) . . ?
C2 N3 N2 114.5(3) . . ?
C2 N3 Ni1 129.1(3) . . ?
N2 N3 Ni1 116.0(2) . . ?
C15 N5 N6 110.7(3) . . ?
C16 N6 N5 116.2(3) . . ?
C16 N6 Ni1 127.6(3) . . ?
N5 N6 Ni1 116.1(3) . . ?
N2 C1 N1 118.8(4) . . ?
N2 C1 S1 123.5(3) . . ?
N1 C1 S1 117.7(4) . . ?
N3 C2 C7 127.8(4) . . ?
N3 C2 C10 124.7(4) . . ?
C7 C2 C10 107.0(3) . . ?
C4 C3 C8 118.7(5) . . ?
C3 C4 C5 121.7(5) . . ?
C4 C5 C6 120.1(6) . . ?
C7 C6 C5 119.0(5) . . ?
C6 C7 C8 120.4(4) . . ?
C6 C7 C2 131.7(4) . . ?
C8 C7 C2 107.4(4) . . ?
C3 C8 C7 120.0(5) . . ?
C3 C8 C9 131.1(5) . . ?
C7 C8 C9 108.9(4) . . ?
C14 C9 C10 120.9(4) . . ?
C14 C9 C8 130.2(4) . . ?
C10 C9 C8 108.9(4) . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 C2 131.5(4) . . ?
C9 C10 C2 107.3(4) . . ?
C10 C11 C12 118.4(4) . . ?
C11 C12 C13 120.7(5) . . ?
C14 C13 C12 120.9(5) . . ?
C9 C14 C13 118.7(5) . . ?
N5 C15 N4 120.5(4) . . ?
N5 C15 S2 122.8(3) . . ?
N4 C15 S2 116.7(4) . . ?
N6 C16 C21 129.6(4) . . ?
N6 C16 C24 124.6(4) . . ?
C21 C16 C24 105.8(4) . . ?
C18 C17 C22 118.3(6) . . ?
C19 C18 C17 121.4(6) . . ?
C18 C19 C20 121.9(7) . . ?
C19 C20 C21 117.3(6) . . ?
C20 C21 C22 120.8(5) . . ?
C20 C21 C16 131.6(5) . . ?
C22 C21 C16 107.5(4) . . ?
C17 C22 C21 120.3(5) . . ?
C17 C22 C23 129.9(5) . . ?
C21 C22 C23 109.8(4) . . ?
C28 C23 C24 119.6(5) . . ?
C28 C23 C22 132.0(5) . . ?
C24 C23 C22 108.2(4) . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 C16 131.5(4) . . ?
C23 C24 C16 108.3(4) . . ?
C24 C25 C26 119.3(5) . . ?
C27 C26 C25 121.0(6) . . ?
C28 C27 C26 120.4(6) . . ?
C27 C28 C23 120.1(6) . . ?
N26 Ni2 N23 99.84(14) . . ?
N26 Ni2 S22 85.56(10) . . ?
N23 Ni2 S22 166.81(11) . . ?
N26 Ni2 S21 165.62(11) . . ?
N23 Ni2 S21 85.72(11) . . ?
S22 Ni2 S21 91.92(5) . . ?
C31 S21 Ni2 94.53(14) . . ?
C45 S22 Ni2 94.79(15) . . ?
C31 N22 N23 110.6(3) . . ?
C32 N23 N22 114.6(3) . . ?
C32 N23 Ni2 126.7(3) . . ?
N22 N23 Ni2 117.9(3) . . ?
C45 N25 N26 110.1(3) . . ?
C46 N26 N25 115.9(3) . . ?
C46 N26 Ni2 125.2(3) . . ?
N25 N26 Ni2 118.4(2) . . ?
N22 C31 N21 117.2(4) . . ?
N22 C31 S21 124.1(3) . . ?
N21 C31 S21 118.6(4) . . ?
N23 C32 C37 128.4(4) . . ?
N23 C32 C40 124.4(4) . . ?
C37 C32 C40 106.9(4) . . ?
C38 C33 C34 119.6(6) . . ?
C35 C34 C33 120.6(6) . . ?
C34 C35 C36 121.4(6) . . ?
C35 C36 C37 118.3(6) . . ?
C36 C37 C38 120.2(4) . . ?
C36 C37 C32 132.2(4) . . ?
C38 C37 C32 107.0(4) . . ?
C33 C38 C37 119.9(5) . . ?
C33 C38 C39 131.1(5) . . ?
C37 C38 C39 108.9(4) . . ?
C44 C39 C40 119.7(5) . . ?
C44 C39 C38 131.6(5) . . ?
C40 C39 C38 108.6(4) . . ?
C41 C40 C39 120.6(5) . . ?
C41 C40 C32 131.3(4) . . ?
C39 C40 C32 107.9(4) . . ?
C40 C41 C42 118.2(5) . . ?
C43 C42 C41 121.3(6) . . ?
C42 C43 C44 120.8(6) . . ?
C43 C44 C39 119.4(6) . . ?
N25 C45 N24 118.7(4) . . ?
N25 C45 S22 123.4(3) . . ?
N24 C45 S22 117.8(4) . . ?
N26 C46 C54 123.0(4) . . ?
N26 C46 C51 129.6(4) . . ?
C54 C46 C51 107.5(3) . . ?
C48 C47 C52 118.3(5) . . ?
C49 C48 C47 120.9(5) . . ?
C48 C49 C50 121.5(5) . . ?
C51 C50 C49 118.1(5) . . ?
C50 C51 C52 120.5(4) . . ?
C50 C51 C46 132.4(4) . . ?
C52 C51 C46 106.6(4) . . ?
C47 C52 C51 120.6(4) . . ?
C47 C52 C53 129.6(5) . . ?
C51 C52 C53 109.7(4) . . ?
C58 C53 C54 119.8(4) . . ?
C58 C53 C52 131.7(4) . . ?
C54 C53 C52 108.2(4) . . ?
C55 C54 C53 120.3(4) . . ?
C55 C54 C46 131.3(4) . . ?
C53 C54 C46 107.7(4) . . ?
C54 C55 C56 119.0(5) . . ?
C57 C56 C55 121.2(5) . . ?
C56 C57 C58 120.6(5) . . ?
C53 C58 C57 119.0(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 N6 1.923(3) . ?
Ni1 N3 1.929(3) . ?
Ni1 S2 2.1420(12) . ?
Ni1 S1 2.1461(12) . ?
S1 C1 1.745(4) . ?
S2 C15 1.745(5) . ?
N1 C1 1.344(6) . ?
N2 C1 1.309(5) . ?
N2 N3 1.398(5) . ?
N3 C2 1.308(5) . ?
N4 C15 1.339(6) . ?
N5 C15 1.306(6) . ?
N5 N6 1.404(5) . ?
N6 C16 1.290(5) . ?
C2 C7 1.479(6) . ?
C2 C10 1.483(6) . ?
C3 C4 1.367(8) . ?
C3 C8 1.378(7) . ?
C4 C5 1.381(9) . ?
C5 C6 1.385(7) . ?
C6 C7 1.368(7) . ?
C7 C8 1.411(6) . ?
C8 C9 1.465(6) . ?
C9 C14 1.382(7) . ?
C9 C10 1.407(6) . ?
C10 C11 1.389(6) . ?
C11 C12 1.395(7) . ?
C12 C13 1.398(7) . ?
C13 C14 1.386(8) . ?
C16 C21 1.484(6) . ?
C16 C24 1.488(6) . ?
C17 C18 1.372(9) . ?
C17 C22 1.394(7) . ?
C18 C19 1.370(10) . ?
C19 C20 1.385(8) . ?
C20 C21 1.396(7) . ?
C21 C22 1.400(7) . ?
C22 C23 1.458(7) . ?
C23 C28 1.382(7) . ?
C23 C24 1.401(6) . ?
C24 C25 1.376(7) . ?
C25 C26 1.383(7) . ?
C26 C27 1.364(8) . ?
C27 C28 1.364(9) . ?
Ni2 N26 1.924(3) . ?
Ni2 N23 1.928(3) . ?
Ni2 S22 2.1367(12) . ?
Ni2 S21 2.1467(12) . ?
S21 C31 1.742(4) . ?
S22 C45 1.738(4) . ?
N21 C31 1.351(6) . ?
N22 C31 1.299(5) . ?
N22 N23 1.402(5) . ?
N23 C32 1.306(5) . ?
N24 C45 1.332(6) . ?
N25 C45 1.322(5) . ?
N25 N26 1.394(5) . ?
N26 C46 1.314(5) . ?
C32 C37 1.478(6) . ?
C32 C40 1.480(6) . ?
C33 C38 1.374(7) . ?
C33 C34 1.374(9) . ?
C34 C35 1.371(9) . ?
C35 C36 1.383(8) . ?
C36 C37 1.385(7) . ?
C37 C38 1.409(7) . ?
C38 C39 1.468(7) . ?
C39 C44 1.393(7) . ?
C39 C40 1.398(6) . ?
C40 C41 1.389(7) . ?
C41 C42 1.392(8) . ?
C42 C43 1.368(9) . ?
C43 C44 1.375(9) . ?
C46 C54 1.470(6) . ?
C46 C51 1.472(6) . ?
C47 C48 1.381(8) . ?
C47 C52 1.389(7) . ?
C48 C49 1.375(8) . ?
C49 C50 1.395(7) . ?
C50 C51 1.374(6) . ?
C51 C52 1.409(6) . ?
C52 C53 1.454(6) . ?
C53 C58 1.384(7) . ?
C53 C54 1.411(6) . ?
C54 C55 1.377(6) . ?
C55 C56 1.381(7) . ?
C56 C57 1.372(8) . ?
C57 C58 1.390(8) . ?
O2W O2W' 1.10(2) . ?
