#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/32/8103206.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_8103206
loop_
_publ_author_name
'Yonghua Zhang'
'Ping Liu'
'Zhiling Feng'
'Xiaojing Sun'
_publ_section_title
;
 Crystal structure of triaquatriimidazolenickel(II)
 naphthalene-2,6-disulfonate monohydrate, [Co(C3H4N2)3(H2O)3][C10H6S2O6]
 • H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              513
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'C19 H26 N6 Ni O10 S2'
_chemical_formula_weight         621.29
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.316(4)
_cell_angle_beta                 98.315(4)
_cell_angle_gamma                109.229(4)
_cell_formula_units_Z            2
_cell_length_a                   8.499(2)
_cell_length_b                   12.759(3)
_cell_length_c                   13.122(4)
_cell_measurement_reflns_used    4356
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.55
_cell_volume                     1310.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD diffractometer'
_diffrn_measurement_method       'phi and omega 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  0.0101
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6406
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.8457
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0423P)²+0.8857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                3940
_reflns_number_total             4356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3504.cff
_cod_data_source_block           11082m
_cod_database_code               8103206
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.29398(3) 0.07039(2) 0.260026(19) 0.02809(10) Uani 1 1 d .
S1 S 0.39285(7) 0.15559(4) 0.88327(4) 0.02906(13) Uani 1 1 d .
S2 S 0.85734(7) 0.37614(5) 0.65899(4) 0.03285(14) Uani 1 1 d .
C4 C 0.5585(3) 0.47902(18) 1.02708(16) 0.0318(5) Uani 1 1 d .
C8 C 0.6922(3) 0.42296(18) 0.60695(16) 0.0295(4) Uani 1 1 d .
C3 C 0.5428(3) 0.36602(18) 0.99667(17) 0.0338(5) Uani 1 1 d .
H3A H 0.6193 0.3375 1.0309 0.041 Uiso 1 1 calc R
C2 C 0.4157(3) 0.29835(18) 0.91720(16) 0.0300(4) Uani 1 1 d .
N2 N 0.0870(3) 0.26800(17) 0.08621(15) 0.0423(5) Uani 1 1 d .
H2A H 0.0220 0.2764 0.0336 0.051 Uiso 1 1 calc R
C9 C 0.5377(3) 0.38804(19) 0.64280(17) 0.0357(5) Uani 1 1 d .
H9A H 0.5255 0.3449 0.6958 0.043 Uiso 1 1 calc R
C6 C 0.5781(3) 0.51787(18) 0.48276(16) 0.0294(4) Uani 1 1 d .
C7 C 0.7135(3) 0.48744(18) 0.53025(16) 0.0319(5) Uani 1 1 d .
H7A H 0.8175 0.5115 0.5090 0.038 Uiso 1 1 calc R
C10 C 0.4060(3) 0.4177(2) 0.59934(18) 0.0361(5) Uani 1 1 d .
H10A H 0.3046 0.3955 0.6238 0.043 Uiso 1 1 calc R
C5 C 0.6883(3) 0.5518(2) 1.10992(18) 0.0386(5) Uani 1 1 d .
H5A H 0.7653 0.5247 1.1458 0.046 Uiso 1 1 calc R
C13 C 0.0929(3) 0.1704(2) 0.11008(17) 0.0380(5) Uani 1 1 d .
H13A H 0.0255 0.1002 0.0715 0.046 Uiso 1 1 calc R
C1 C 0.2990(3) 0.33972(19) 0.86289(17) 0.0361(5) Uani 1 1 d .
H1A H 0.2136 0.2926 0.8086 0.043 Uiso 1 1 calc R
C18 C 0.1008(3) 0.1474(2) 0.41448(19) 0.0444(6) Uani 1 1 d .
H18A H 0.0350 0.1663 0.3616 0.053 Uiso 1 1 calc R
C11 C 0.2746(3) 0.3010(2) 0.22676(19) 0.0444(6) Uani 1 1 d .
H11A H 0.3584 0.3381 0.2856 0.053 Uiso 1 1 calc R
C17 C 0.2878(4) 0.0932(2) 0.49489(18) 0.0457(6) Uani 1 1 d .
H17A H 0.3770 0.0670 0.5104 0.055 Uiso 1 1 calc R
N4 N 0.7908(3) 0.2942(3) 0.3748(2) 0.0843(10) Uani 1 1 d .
H4A H 0.8713 0.3340 0.4259 0.101 Uiso 1 1 calc R
C19 C 0.0817(4) 0.1531(2) 0.5145(2) 0.0512(7) Uani 1 1 d .
H19A H 0.0024 0.1762 0.5435 0.061 Uiso 1 1 calc R
C15 C 0.6374(4) 0.2269(3) 0.3824(3) 0.0753(11) Uani 1 1 d .
H15A H 0.6014 0.2161 0.4453 0.090 Uiso 1 1 calc R
C14 C 0.6479(4) 0.2125(3) 0.2221(2) 0.0708(9) Uani 1 1 d .
H14A H 0.6195 0.1869 0.1504 0.085 Uiso 1 1 calc R
N5 N 0.2316(2) 0.10977(16) 0.40159(14) 0.0351(4) Uani 1 1 d .
N1 N 0.2066(2) 0.18611(15) 0.19543(13) 0.0328(4) Uani 1 1 d .
N3 N 0.5440(2) 0.17791(16) 0.29122(15) 0.0370(4) Uani 1 1 d .
C12 C 0.2019(3) 0.3517(2) 0.1597(2) 0.0466(6) Uani 1 1 d .
H12A H 0.2256 0.4287 0.1630 0.056 Uiso 1 1 calc R
N6 N 0.2008(3) 0.11862(19) 0.56412(15) 0.0509(6) Uani 1 1 d .
H6A H 0.2178 0.1139 0.6294 0.061 Uiso 1 1 calc R
C16 C 0.7975(4) 0.2889(3) 0.2729(3) 0.0781(10) Uani 1 1 d .
H16A H 0.8870 0.3296 0.2435 0.094 Uiso 1 1 calc R
O2 O 0.5446(2) 0.14362(13) 0.94058(12) 0.0394(4) Uani 1 1 d .
O1W O 0.3151(3) 0.01306(16) 0.10727(13) 0.0439(4) Uani 1 1 d .
H1WB H 0.365(4) -0.028(3) 0.094(2) 0.055(9) Uiso 1 1 d .
H1WA H 0.301(4) 0.043(3) 0.060(2) 0.052(9) Uiso 1 1 d .
O2W O 0.3883(3) -0.05057(16) 0.31761(14) 0.0379(4) Uani 1 1 d .
H2WA H 0.465(4) -0.063(3) 0.287(3) 0.063(10) Uiso 1 1 d .
H2WB H 0.329(4) -0.106(3) 0.325(2) 0.048(9) Uiso 1 1 d .
O5 O 0.7872(2) 0.25431(14) 0.63366(14) 0.0478(4) Uani 1 1 d .
O3W O 0.0581(2) -0.06805(16) 0.22337(14) 0.0420(4) Uani 1 1 d .
H3WB H -0.021(4) -0.066(3) 0.189(3) 0.059(10) Uiso 1 1 d .
H3WA H 0.075(4) -0.118(3) 0.184(3) 0.073(11) Uiso 1 1 d .
O1 O 0.3791(2) 0.13357(14) 0.77087(12) 0.0441(4) Uani 1 1 d .
O3 O 0.2402(2) 0.08950(13) 0.91651(12) 0.0386(4) Uani 1 1 d .
O6 O 0.8974(2) 0.41592(16) 0.77079(13) 0.0506(4) Uani 1 1 d .
O4 O 0.9954(2) 0.42248(18) 0.60570(16) 0.0590(5) Uani 1 1 d .
O4W O 0.8778(3) 0.25224(18) 0.89366(15) 0.0481(4) Uani 1 1 d .
H4WB H 0.783(5) 0.228(3) 0.902(3) 0.074(12) Uiso 1 1 d .
H4WA H 0.885(4) 0.309(3) 0.860(3) 0.077(11) Uiso 1 1 d .
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
N5 Ni1 N1 92.40(7) . .
N5 Ni1 N3 98.54(8) . .
N1 Ni1 N3 93.10(8) . .
N5 Ni1 O1W 170.50(8) . .
N1 Ni1 O1W 86.27(7) . .
N3 Ni1 O1W 90.93(8) . .
N5 Ni1 O2W 91.10(7) . .
N1 Ni1 O2W 176.50(7) . .
N3 Ni1 O2W 86.21(8) . .
O1W Ni1 O2W 90.30(8) . .
N5 Ni1 O3W 87.47(8) . .
N1 Ni1 O3W 97.19(8) . .
N3 Ni1 O3W 167.86(8) . .
O1W Ni1 O3W 83.37(8) . .
O2W Ni1 O3W 83.12(8) . .
O1 S1 O3 112.32(10) . 1
O1 S1 O3 112.32(10) . .
O3 S1 O3 0.00(13) 1 .
O1 S1 O2 112.71(10) . .
O3 S1 O2 111.81(10) 1 .
O3 S1 O2 111.81(10) . .
O1 S1 C2 106.90(10) . .
O3 S1 C2 106.70(10) 1 .
O3 S1 C2 106.70(10) . .
O2 S1 C2 105.87(10) . .
O4 S2 O5 111.61(12) . .
O4 S2 O6 114.22(13) . .
O5 S2 O6 112.17(11) . .
O4 S2 C8 106.04(10) . .
O5 S2 C8 105.48(10) . .
O6 S2 C8 106.60(10) . .
C3 C4 C4 118.8(2) . 2_667
C3 C4 C5 121.9(2) . .
C4 C4 C5 119.3(3) 2_667 .
C7 C8 C9 121.06(19) . .
C7 C8 S2 119.98(16) . .
C9 C8 S2 118.89(15) . .
C2 C3 C4 120.3(2) . .
C2 C3 H3A 119.9 . .
C4 C3 H3A 119.9 . .
C3 C2 C1 121.1(2) . .
C3 C2 S1 119.71(16) . .
C1 C2 S1 119.13(16) . .
C13 N2 C12 107.8(2) . .
C13 N2 H2A 126.1 . .
C12 N2 H2A 126.1 . .
C10 C9 C8 119.69(19) . .
C10 C9 H9A 120.2 . .
C8 C9 H9A 120.2 . .
C6 C6 C7 119.0(2) 2_666 .
C6 C6 C10 119.0(2) 2_666 2_666
C7 C6 C10 121.98(19) . 2_666
C8 C7 C6 120.36(19) . .
C8 C7 H7A 119.8 . .
C6 C7 H7A 119.8 . .
C9 C10 C6 120.8(2) . 2_666
C9 C10 H10A 119.6 . .
C6 C10 H10A 119.6 2_666 .
C1 C5 C4 120.6(2) 2_667 .
C1 C5 H5A 119.7 2_667 .
C4 C5 H5A 119.7 . .
N1 C13 N2 111.2(2) . .
N1 C13 H13A 124.4 . .
N2 C13 H13A 124.4 . .
C5 C1 C2 119.9(2) 2_667 .
C5 C1 H1A 120.1 2_667 .
C2 C1 H1A 120.1 . .
C19 C18 N5 110.1(2) . .
C19 C18 H18A 124.9 . .
N5 C18 H18A 124.9 . .
C12 C11 N1 109.8(2) . .
C12 C11 H11A 125.1 . .
N1 C11 H11A 125.1 . .
N5 C17 N6 111.3(2) . .
N5 C17 H17A 124.4 . .
N6 C17 H17A 124.4 . .
C15 N4 C16 107.7(3) . .
C15 N4 H4A 126.2 . .
C16 N4 H4A 126.2 . .
C18 C19 N6 105.8(2) . .
C18 C19 H19A 127.1 . .
N6 C19 H19A 127.1 . .
N3 C15 N4 111.7(3) . .
N3 C15 H15A 124.1 . .
N4 C15 H15A 124.1 . .
C16 C14 N3 110.0(3) . .
C16 C14 H14A 125.0 . .
N3 C14 H14A 125.0 . .
C17 N5 C18 104.6(2) . .
C17 N5 Ni1 130.00(17) . .
C18 N5 Ni1 124.92(15) . .
C13 N1 C11 104.95(19) . .
C13 N1 Ni1 129.06(15) . .
C11 N1 Ni1 125.48(15) . .
C15 N3 C14 104.7(2) . .
C15 N3 Ni1 127.00(19) . .
C14 N3 Ni1 128.29(18) . .
C11 C12 N2 106.2(2) . .
C11 C12 H12A 126.9 . .
N2 C12 H12A 126.9 . .
C17 N6 C19 108.2(2) . .
C17 N6 H6A 125.9 . .
C19 N6 H6A 125.9 . .
N4 C16 C14 105.6(3) . .
N4 C16 H16A 127.2 . .
C14 C16 H16A 127.2 . .
Ni1 O1W H1WB 124(2) . .
Ni1 O1W H1WA 124(2) . .
H1WB O1W H1WA 109(3) . .
Ni1 O2W H2WA 115(2) . .
Ni1 O2W H2WB 121(2) . .
H2WA O2W H2WB 108(3) . .
Ni1 O3W H3WB 123(2) . .
Ni1 O3W H3WA 105(2) . .
H3WB O3W H3WA 99(3) . .
O3 O3 S1 0(10) 1 .
H4WB O4W H4WA 106(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N5 2.0591(19) .
Ni1 N1 2.0653(18) .
Ni1 N3 2.066(2) .
Ni1 O1W 2.1103(18) .
Ni1 O2W 2.1196(17) .
Ni1 O3W 2.1381(18) .
S1 O1 1.4510(16) .
S1 O3 1.4520(16) 1
S1 O3 1.4520(16) .
S1 O2 1.4586(16) .
S1 C2 1.766(2) .
S2 O4 1.4442(18) .
S2 O5 1.4494(18) .
S2 O6 1.4504(18) .
S2 C8 1.777(2) .
C4 C3 1.409(3) .
C4 C4 1.418(4) 2_667
C4 C5 1.420(3) .
C8 C7 1.364(3) .
C8 C9 1.408(3) .
C3 C2 1.364(3) .
C3 H3A 0.9300 .
C2 C1 1.412(3) .
N2 C13 1.332(3) .
N2 C12 1.355(3) .
N2 H2A 0.8600 .
C9 C10 1.365(3) .
C9 H9A 0.9300 .
C6 C6 1.413(4) 2_666
C6 C7 1.415(3) .
C6 C10 1.420(3) 2_666
C7 H7A 0.9300 .
C10 C6 1.420(3) 2_666
C10 H10A 0.9300 .
C5 C1 1.356(3) 2_667
C5 H5A 0.9300 .
C13 N1 1.318(3) .
C13 H13A 0.9300 .
C1 C5 1.356(3) 2_667
C1 H1A 0.9300 .
C18 C19 1.343(3) .
C18 N5 1.372(3) .
C18 H18A 0.9300 .
C11 C12 1.344(3) .
C11 N1 1.376(3) .
C11 H11A 0.9300 .
C17 N5 1.314(3) .
C17 N6 1.328(3) .
C17 H17A 0.9300 .
N4 C15 1.329(4) .
N4 C16 1.342(5) .
N4 H4A 0.8600 .
C19 N6 1.345(4) .
C19 H19A 0.9300 .
C15 N3 1.299(4) .
C15 H15A 0.9300 .
C14 C16 1.344(4) .
C14 N3 1.365(3) .
C14 H14A 0.9300 .
C12 H12A 0.9300 .
N6 H6A 0.8600 .
C16 H16A 0.9300 .
O1W H1WB 0.80(3) .
O1W H1WA 0.78(3) .
O2W H2WA 0.86(4) .
O2W H2WB 0.75(3) .
O3W H3WB 0.77(4) .
O3W H3WA 0.84(4) .
O3 O3 0.000(4) 1
O4W H4WB 0.79(4) .
O4W H4WA 0.89(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N4 H4A O4 0.86 2.42 3.224(4) 155.6
N6 H6A O1 0.86 2.08 2.864(3) 151.3
O4W H4WB O2 0.79(4) 2.13(4) 2.903(3) 169(4)
O4W H4WA O6 0.89(4) 1.87(4) 2.753(3) 172(3)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O4 S2 C8 C7 1.3(2) . .
O5 S2 C8 C7 -117.21(19) . .
O6 S2 C8 C7 123.37(19) . .
O4 S2 C8 C9 178.39(19) . .
O5 S2 C8 C9 59.9(2) . .
O6 S2 C8 C9 -59.5(2) . .
C4 C4 C3 C2 -0.7(4) 2_667 .
C5 C4 C3 C2 179.5(2) . .
C4 C3 C2 C1 0.8(3) . .
C4 C3 C2 S1 -177.64(17) . .
O1 S1 C2 C3 -130.49(18) . .
O3 S1 C2 C3 109.14(19) 1 .
O3 S1 C2 C3 109.14(19) . .
O2 S1 C2 C3 -10.1(2) . .
O1 S1 C2 C1 51.0(2) . .
O3 S1 C2 C1 -69.35(19) 1 .
O3 S1 C2 C1 -69.35(19) . .
O2 S1 C2 C1 171.40(17) . .
C7 C8 C9 C10 0.9(4) . .
S2 C8 C9 C10 -176.18(18) . .
C9 C8 C7 C6 -1.9(3) . .
S2 C8 C7 C6 175.14(17) . .
C6 C6 C7 C8 1.1(4) 2_666 .
C10 C6 C7 C8 -178.2(2) 2_666 .
C8 C9 C10 C6 0.9(4) . 2_666
C3 C4 C5 C1 179.6(2) . 2_667
C4 C4 C5 C1 -0.1(4) 2_667 2_667
C12 N2 C13 N1 -0.3(3) . .
C3 C2 C1 C5 -0.5(3) . 2_667
S1 C2 C1 C5 178.00(19) . 2_667
N5 C18 C19 N6 -0.1(3) . .
C16 N4 C15 N3 0.1(5) . .
N6 C17 N5 C18 -0.3(3) . .
N6 C17 N5 Ni1 -172.53(17) . .
C19 C18 N5 C17 0.3(3) . .
C19 C18 N5 Ni1 173.01(18) . .
N1 Ni1 N5 C17 -159.5(2) . .
N3 Ni1 N5 C17 -66.0(2) . .
O1W Ni1 N5 C17 118.8(5) . .
O2W Ni1 N5 C17 20.4(2) . .
O3W Ni1 N5 C17 103.4(2) . .
N1 Ni1 N5 C18 29.7(2) . .
N3 Ni1 N5 C18 123.2(2) . .
O1W Ni1 N5 C18 -52.0(5) . .
O2W Ni1 N5 C18 -150.5(2) . .
O3W Ni1 N5 C18 -67.4(2) . .
N2 C13 N1 C11 0.4(3) . .
N2 C13 N1 Ni1 -171.56(15) . .
C12 C11 N1 C13 -0.5(3) . .
C12 C11 N1 Ni1 171.91(17) . .
N5 Ni1 N1 C13 -124.6(2) . .
N3 Ni1 N1 C13 136.7(2) . .
O1W Ni1 N1 C13 46.0(2) . .
O2W Ni1 N1 C13 58.1(13) . .
O3W Ni1 N1 C13 -36.8(2) . .
N5 Ni1 N1 C11 64.9(2) . .
N3 Ni1 N1 C11 -33.8(2) . .
O1W Ni1 N1 C11 -124.5(2) . .
O2W Ni1 N1 C11 -112.4(12) . .
O3W Ni1 N1 C11 152.66(19) . .
N4 C15 N3 C14 3.0(4) . .
N4 C15 N3 Ni1 -177.6(2) . .
C16 C14 N3 C15 -5.1(4) . .
C16 C14 N3 Ni1 175.5(2) . .
N5 Ni1 N3 C15 17.3(3) . .
N1 Ni1 N3 C15 110.2(3) . .
O1W Ni1 N3 C15 -163.5(3) . .
O2W Ni1 N3 C15 -73.2(3) . .
O3W Ni1 N3 C15 -101.8(4) . .
N5 Ni1 N3 C14 -163.4(3) . .
N1 Ni1 N3 C14 -70.5(3) . .
O1W Ni1 N3 C14 15.8(3) . .
O2W Ni1 N3 C14 106.0(3) . .
O3W Ni1 N3 C14 77.5(4) . .
N1 C11 C12 N2 0.3(3) . .
C13 N2 C12 C11 0.0(3) . .
N5 C17 N6 C19 0.2(3) . .
C18 C19 N6 C17 0.0(3) . .
C15 N4 C16 C14 -3.2(5) . .
N3 C14 C16 N4 5.2(4) . .
O1 S1 O3 O3 0.0(4) . 1
O2 S1 O3 O3 0.0(4) . 1
C2 S1 O3 O3 0.0(4) . 1
