#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/25/8102562.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_8102562
loop_
_publ_author_name
'Xiu-Yan Wang'
'Xiu-Mei Li'
'Qing-Wei Wang'
_publ_section_title
;
 Crystal structure of diaqua-bis(1,10-phenanthroline)nickel(II)
 thiophene-2,5-dicarboxylate octahydrate, [Ni(H2O)2(C12H8N2)2][C6H2O4S]
 · 8H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              643
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C30 H38 N4 Ni O14 S'
_chemical_formula_sum            'C30 H38 N4 Ni O14 S'
_chemical_formula_weight         769.41
_chemical_name_systematic
;
diaqua-(1,10-phenanthroline)nickel(II) 
thiophene-2,5-dicarboxylate-hydrate(1:8), [Ni(C₁₂H₈N₂)
(C₁₀H₈N₂)(H₂O)₂]ₙ.(C₆H₂O₄S).8H₂O
;
_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                104.4620(10)
_cell_angle_beta                 103.3530(10)
_cell_angle_gamma                110.0810(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2349(11)
_cell_length_b                   12.4846(11)
_cell_length_c                   13.2480(12)
_cell_measurement_reflns_used    5065
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      1.69
_cell_volume                     1725.2(3)
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 'Bruker CCD diffractometer'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  MoKα
_diffrn_measurement_method       'sealed tube'
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9773
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         'w\ scan'
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0473
_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)+(0.0657P)²+0.7622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                5089
_reflns_number_total             6657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2777.cff
_cod_data_source_block           1
_cod_database_code               8102562
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2295(3) 0.3388(3) 0.4576(3) 0.0504(8) Uani 1 2 i d . . .
H7 H 0.1479 0.3038 0.4092 0.060 Uiso 1 2 i calc R . .
C2 C 0.2747(4) 0.4539(3) 0.5398(3) 0.0586(9) Uani 1 2 i d . . .
H1 H 0.2240 0.4945 0.5451 0.070 Uiso 1 2 i calc R . .
C3 C 0.3930(4) 0.5057(3) 0.6115(3) 0.0576(9) Uani 1 2 i d . . .
H2 H 0.4239 0.5821 0.6669 0.069 Uiso 1 2 i calc R . .
C4 C 0.4690(3) 0.4443(3) 0.6022(3) 0.0481(8) Uani 1 2 i d . . .
C5 C 0.5958(4) 0.4909(4) 0.6739(3) 0.0632(10) Uani 1 2 i d . . .
H3 H 0.6321 0.5677 0.7297 0.076 Uiso 1 2 i calc R . .
C6 C 0.6628(3) 0.4266(4) 0.6622(3) 0.0621(10) Uani 1 2 i d . . .
H4 H 0.7443 0.4594 0.7103 0.074 Uiso 1 2 i calc R . .
C7 C 0.6118(3) 0.3086(3) 0.5775(3) 0.0485(8) Uani 1 2 i d . . .
C8 C 0.6769(3) 0.2359(4) 0.5621(3) 0.0586(10) Uani 1 2 i d . . .
H5 H 0.7584 0.2638 0.6087 0.070 Uiso 1 2 i calc R . .
C9 C 0.6203(3) 0.1244(4) 0.4788(3) 0.0579(9) Uani 1 2 i d . . .
H6 H 0.6631 0.0764 0.4673 0.069 Uiso 1 2 i calc R . .
C10 C 0.4974(3) 0.0830(3) 0.4109(3) 0.0484(8) Uani 1 2 i d . . .
H8 H 0.4597 0.0065 0.3545 0.058 Uiso 1 2 i calc R . .
C11 C 0.4887(3) 0.2597(3) 0.5044(2) 0.0400(7) Uani 1 2 i d . . .
C12 C 0.4168(3) 0.3289(3) 0.5177(2) 0.0387(7) Uani 1 2 i d . . .
C13 C 0.3743(3) 0.1765(3) 0.1793(3) 0.0497(8) Uani 1 2 i d . . .
H9 H 0.4427 0.1700 0.2208 0.060 Uiso 1 2 i calc R . .
C14 C 0.3820(4) 0.2163(4) 0.0901(3) 0.0633(10) Uani 1 2 i d . . .
H10 H 0.4539 0.2347 0.0724 0.076 Uiso 1 2 i calc R . .
C15 C 0.2838(4) 0.2277(4) 0.0300(3) 0.0666(11) Uani 1 2 i d . . .
H11 H 0.2888 0.2558 -0.0283 0.080 Uiso 1 2 i calc R . .
C16 C 0.1741(4) 0.1973(3) 0.0554(3) 0.0539(9) Uani 1 2 i d . . .
C17 C 0.0651(5) 0.2043(4) -0.0040(3) 0.0739(12) Uani 1 2 i d . . .
H12 H 0.0653 0.2331 -0.0623 0.089 Uiso 1 2 i calc R . .
C18 C -0.0377(4) 0.1701(4) 0.0228(3) 0.0750(13) Uani 1 2 i d . . .
H13 H -0.1073 0.1756 -0.0176 0.090 Uiso 1 2 i calc R . .
C19 C -0.0429(3) 0.1253(3) 0.1119(3) 0.0575(9) Uani 1 2 i d . . .
C20 C -0.1475(3) 0.0858(4) 0.1428(4) 0.0739(13) Uani 1 2 i d . . .
H14 H -0.2199 0.0890 0.1051 0.089 Uiso 1 2 i calc R . .
C21 C -0.1441(3) 0.0429(4) 0.2270(4) 0.0716(12) Uani 1 2 i d . . .
H15 H -0.2138 0.0158 0.2470 0.086 Uiso 1 2 i calc R . .
C22 C -0.0343(3) 0.0398(3) 0.2836(3) 0.0565(9) Uani 1 2 i d . . .
H16 H -0.0327 0.0101 0.3414 0.068 Uiso 1 2 i calc R . .
C23 C 0.0636(3) 0.1188(3) 0.1730(2) 0.0416(7) Uani 1 2 i d . . .
C24 C 0.1732(3) 0.1556(3) 0.1443(2) 0.0412(7) Uani 1 2 i d . . .
C25 C 0.3895(3) 0.3186(3) 0.7936(2) 0.0416(7) Uani 1 2 i d . . .
C26 C 0.4809(3) 0.4255(3) 0.8716(3) 0.0482(8) Uani 1 2 i d . . .
H17 H 0.4698 0.4964 0.8953 0.058 Uiso 1 2 i calc R . .
C27 C 0.5940(3) 0.4182(3) 0.9131(3) 0.0514(8) Uani 1 2 i d . . .
H18 H 0.6653 0.4836 0.9664 0.062 Uiso 1 2 i calc R . .
C28 C 0.5873(3) 0.3048(3) 0.8665(3) 0.0441(7) Uani 1 2 i d . . .
C29 C 0.6860(3) 0.2607(4) 0.8917(3) 0.0514(8) Uani 1 2 i d . . .
C30 C 0.2579(3) 0.2916(3) 0.7360(3) 0.0458(8) Uani 1 2 i d . . .
N1 N 0.4319(2) 0.1477(2) 0.4230(2) 0.0384(6) Uani 1 2 i d . . .
N2 N 0.2978(2) 0.2772(2) 0.4456(2) 0.0397(6) Uani 1 2 i d . . .
N3 N 0.2736(2) 0.1479(2) 0.20695(19) 0.0381(6) Uani 1 2 i d . . .
N4 N 0.0675(2) 0.0773(2) 0.2584(2) 0.0427(6) Uani 1 2 i d . . .
O1 O 0.7913(2) 0.3381(3) 0.9579(2) 0.0727(8) Uani 1 2 i d . . .
O2 O 0.6548(2) 0.1489(2) 0.8455(2) 0.0630(7) Uani 1 2 i d . . .
O3 O 0.1953(2) 0.1979(2) 0.65075(19) 0.0569(6) Uani 1 2 i d . . .
O4 O 0.2188(2) 0.3645(2) 0.7797(2) 0.0688(7) Uani 1 2 i d . . .
O5 O 0.2040(2) 0.0456(2) 0.47014(17) 0.0505(6) Uani 1 2 i d . . .
H5A H 0.1486 -0.0240 0.4445 0.076 Uiso 1 2 i calc R . .
H5B H 0.2094 0.0914 0.5219 0.061 Uiso 1 2 i d R . .
O6 O 0.2061(2) -0.0809(2) 0.25796(19) 0.0505(6) Uani 1 2 i d . . .
H6A H 0.1548 -0.1262 0.2765 0.061 Uiso 1 2 i calc R . .
H6B H 0.2698 -0.0991 0.2313 0.076 Uiso 1 2 i d R . .
O7 O -0.0378(3) 0.1645(3) 0.5411(3) 0.0877(10) Uani 1 2 i d . . .
H7A H 0.0530 0.1936 0.5742 0.105 Uiso 1 2 i d R . .
H7B H -0.0588 0.2164 0.5025 0.105 Uiso 1 2 i d R . .
O8 O 0.9429(4) 0.5025(4) 0.8788(3) 0.1165(13) Uani 1 2 i d . . .
H8A H 0.9013 0.4633 0.9229 0.175 Uiso 1 2 i d R . .
H8B H 0.9811 0.5888 0.9159 0.140 Uiso 1 2 i d R . .
O9 O 0.6835(3) 0.2490(3) 0.2748(2) 0.0789(8) Uani 1 2 i d . . .
H9A H 0.6628 0.2850 0.3272 0.095 Uiso 1 2 i d R . .
H9B H 0.6293 0.1697 0.2136 0.095 Uiso 1 2 i d R . .
O10 O -0.0274(3) 0.5334(4) 0.6497(3) 0.1210(14) Uani 1 2 i d . . .
H10A H -0.1019 0.5030 0.6055 0.145 Uiso 1 2 i d R . .
H10B H -0.0261 0.5186 0.7191 0.181 Uiso 1 2 i d R . .
O11 O 0.2159(4) 0.5900(3) 0.8244(3) 0.1010(11) Uani 1 2 i d . . .
H11A H 0.3000 0.6241 0.8555 0.121 Uiso 1 2 i d R . .
H11B H 0.2111 0.5084 0.8150 0.121 Uiso 1 2 i d R . .
O12 O 0.5418(3) 0.0169(3) 0.1121(3) 0.0832(9) Uani 1 2 i d . . .
H12A H 0.5831 -0.0214 0.0913 0.100 Uiso 1 2 i d R . .
H12B H 0.4878 -0.0189 0.1499 0.100 Uiso 1 2 i d R . .
O13 O -0.0962(3) 0.3270(3) 0.4546(3) 0.0972(10) Uani 1 2 i d . . .
H13A H -0.1456 0.2977 0.3878 0.146 Uiso 1 2 i d R . .
H13B H -0.0365 0.3987 0.4999 0.117 Uiso 1 2 i d R . .
O14 O 0.9751(3) 0.3001(3) 0.7696(3) 0.0782(8) Uani 1 2 i d . . .
H14A H 0.9767 0.3785 0.8126 0.094 Uiso 1 2 i d R . .
H14B H 1.0541 0.3187 0.7531 0.094 Uiso 1 2 i d R . .
S S 0.44296(8) 0.20745(8) 0.76935(7) 0.0462(2) Uani 1 2 i d . . .
Ni1 Ni 0.24451(3) 0.09770(4) 0.34129(3) 0.03547(13) Uani 1 2 i 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
_geom_angle_publ_flag
N2 C1 C2 122.9(3) . . ?
N2 C1 H7 118.5 . . ?
C2 C1 H7 118.5 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H1 120.3 . . ?
C1 C2 H1 120.3 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H2 120.0 . . ?
C4 C3 H2 120.0 . . ?
C3 C4 C12 117.4(3) . . ?
C3 C4 C5 124.4(3) . . ?
C12 C4 C5 118.2(3) . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 H3 119.2 . . ?
C4 C5 H3 119.2 . . ?
C5 C6 C7 121.5(3) . . ?
C5 C6 H4 119.3 . . ?
C7 C6 H4 119.3 . . ?
C11 C7 C8 116.9(3) . . ?
C11 C7 C6 119.1(3) . . ?
C8 C7 C6 124.1(3) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H5 120.1 . . ?
C7 C8 H5 120.1 . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H6 120.3 . . ?
C10 C9 H6 120.3 . . ?
N1 C10 C9 123.0(3) . . ?
N1 C10 H8 118.5 . . ?
C9 C10 H8 118.5 . . ?
N1 C11 C7 123.2(3) . . ?
N1 C11 C12 117.5(3) . . ?
C7 C11 C12 119.3(3) . . ?
N2 C12 C4 122.5(3) . . ?
N2 C12 C11 117.1(3) . . ?
C4 C12 C11 120.4(3) . . ?
N3 C13 C14 122.6(3) . . ?
N3 C13 H9 118.7 . . ?
C14 C13 H9 118.7 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H10 120.3 . . ?
C13 C14 H10 120.3 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H11 119.9 . . ?
C16 C15 H11 119.9 . . ?
C24 C16 C15 116.8(3) . . ?
C24 C16 C17 118.8(4) . . ?
C15 C16 C17 124.5(4) . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H12 119.4 . . ?
C16 C17 H12 119.4 . . ?
C17 C18 C19 121.7(4) . . ?
C17 C18 H13 119.2 . . ?
C19 C18 H13 119.2 . . ?
C20 C19 C23 116.8(4) . . ?
C20 C19 C18 124.8(4) . . ?
C23 C19 C18 118.5(4) . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H14 119.8 . . ?
C19 C20 H14 119.8 . . ?
C20 C21 C22 119.2(4) . . ?
C20 C21 H15 120.4 . . ?
C22 C21 H15 120.4 . . ?
N4 C22 C21 122.8(4) . . ?
N4 C22 H16 118.6 . . ?
C21 C22 H16 118.6 . . ?
N4 C23 C19 122.8(3) . . ?
N4 C23 C24 117.6(3) . . ?
C19 C23 C24 119.6(3) . . ?
N3 C24 C16 122.9(3) . . ?
N3 C24 C23 116.9(3) . . ?
C16 C24 C23 120.2(3) . . ?
C26 C25 C30 128.1(3) . . ?
C26 C25 S 110.7(2) . . ?
C30 C25 S 121.2(2) . . ?
C25 C26 C27 113.4(3) . . ?
C25 C26 H17 123.3 . . ?
C27 C26 H17 123.3 . . ?
C28 C27 C26 112.5(3) . . ?
C28 C27 H18 123.7 . . ?
C26 C27 H18 123.7 . . ?
C27 C28 C29 128.2(3) . . ?
C27 C28 S 111.3(2) . . ?
C29 C28 S 120.5(3) . . ?
O1 C29 O2 126.0(3) . . ?
O1 C29 C28 117.3(3) . . ?
O2 C29 C28 116.8(3) . . ?
O3 C30 O4 125.4(3) . . ?
O3 C30 C25 118.3(3) . . ?
O4 C30 C25 116.3(3) . . ?
C10 N1 C11 117.8(3) . . ?
C10 N1 Ni1 129.3(2) . . ?
C11 N1 Ni1 112.78(19) . . ?
C1 N2 C12 118.0(3) . . ?
C1 N2 Ni1 129.3(2) . . ?
C12 N2 Ni1 112.33(19) . . ?
C13 N3 C24 118.1(3) . . ?
C13 N3 Ni1 129.4(2) . . ?
C24 N3 Ni1 112.47(19) . . ?
C22 N4 C23 118.1(3) . . ?
C22 N4 Ni1 129.0(2) . . ?
C23 N4 Ni1 112.6(2) . . ?
Ni1 O5 H5A 109.5 . . ?
Ni1 O5 H5B 121.0 . . ?
H5A O5 H5B 120.6 . . ?
Ni1 O6 H6A 109.5 . . ?
Ni1 O6 H6B 119.0 . . ?
H6A O6 H6B 125.7 . . ?
H7A O7 H7B 111.5 . . ?
H8A O8 H8B 109.8 . . ?
H9A O9 H9B 125.8 . . ?
H10A O10 H10B 109.8 . . ?
H11A O11 H11B 91.5 . . ?
H12A O12 H12B 115.8 . . ?
H13A O13 H13B 135.8 . . ?
H14A O14 H14B 108.2 . . ?
C28 S C25 92.00(16) . . ?
O6 Ni1 O5 88.07(9) . . ?
O6 Ni1 N4 93.41(10) . . ?
O5 Ni1 N4 96.70(10) . . ?
O6 Ni1 N1 94.44(9) . . ?
O5 Ni1 N1 89.31(9) . . ?
N4 Ni1 N1 170.27(10) . . ?
O6 Ni1 N3 91.95(9) . . ?
O5 Ni1 N3 176.38(9) . . ?
N4 Ni1 N3 79.69(10) . . ?
N1 Ni1 N3 94.29(9) . . ?
O6 Ni1 N2 172.06(9) . . ?
O5 Ni1 N2 86.34(9) . . ?
N4 Ni1 N2 92.85(10) . . ?
N1 Ni1 N2 79.86(10) . . ?
N3 Ni1 N2 93.97(9) . . ?
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
C1 N2 1.324(4) . ?
C1 C2 1.396(5) . ?
C1 H7 0.9300 . ?
C2 C3 1.354(5) . ?
C2 H1 0.9300 . ?
C3 C4 1.401(5) . ?
C3 H2 0.9300 . ?
C4 C12 1.403(4) . ?
C4 C5 1.439(5) . ?
C5 C6 1.338(6) . ?
C5 H3 0.9300 . ?
C6 C7 1.428(5) . ?
C6 H4 0.9300 . ?
C7 C11 1.407(4) . ?
C7 C8 1.407(5) . ?
C8 C9 1.361(5) . ?
C8 H5 0.9300 . ?
C9 C10 1.395(4) . ?
C9 H6 0.9300 . ?
C10 N1 1.327(4) . ?
C10 H8 0.9300 . ?
C11 N1 1.354(4) . ?
C11 C12 1.439(4) . ?
C12 N2 1.362(4) . ?
C13 N3 1.323(4) . ?
C13 C14 1.403(5) . ?
C13 H9 0.9300 . ?
C14 C15 1.353(6) . ?
C14 H10 0.9300 . ?
C15 C16 1.408(5) . ?
C15 H11 0.9300 . ?
C16 C24 1.402(4) . ?
C16 C17 1.426(5) . ?
C17 C18 1.343(6) . ?
C17 H12 0.9300 . ?
C18 C19 1.432(6) . ?
C18 H13 0.9300 . ?
C19 C20 1.399(6) . ?
C19 C23 1.407(4) . ?
C20 C21 1.351(6) . ?
C20 H14 0.9300 . ?
C21 C22 1.397(5) . ?
C21 H15 0.9300 . ?
C22 N4 1.324(4) . ?
C22 H16 0.9300 . ?
C23 N4 1.354(4) . ?
C23 C24 1.434(4) . ?
C24 N3 1.363(4) . ?
C25 C26 1.361(5) . ?
C25 C30 1.489(4) . ?
C25 S 1.719(3) . ?
C26 C27 1.409(5) . ?
C26 H17 0.9300 . ?
C27 C28 1.361(5) . ?
C27 H18 0.9300 . ?
C28 C29 1.495(5) . ?
C28 S 1.717(3) . ?
C29 O1 1.251(4) . ?
C29 O2 1.252(4) . ?
C30 O3 1.247(4) . ?
C30 O4 1.248(4) . ?
N1 Ni1 2.086(2) . ?
N2 Ni1 2.096(3) . ?
N3 Ni1 2.094(2) . ?
N4 Ni1 2.085(2) . ?
O5 Ni1 2.075(2) . ?
O5 H5A 0.8200 . ?
O5 H5B 0.7476 . ?
O6 Ni1 2.055(2) . ?
O6 H6A 0.8200 . ?
O6 H6B 0.9965 . ?
O7 H7A 0.9886 . ?
O7 H7B 0.9831 . ?
O8 H8A 0.9730 . ?
O8 H8B 0.9515 . ?
O9 H9A 0.8661 . ?
O9 H9B 0.9885 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.9798 . ?
O11 H11A 0.9095 . ?
O11 H11B 0.9744 . ?
O12 H12A 0.8500 . ?
O12 H12B 0.9746 . ?
O13 H13A 0.8500 . ?
O13 H13B 0.8798 . ?
O14 H14A 0.9937 . ?
O14 H14B 1.0028 . ?
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
N2 C1 C2 C3 -0.5(5) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 C12 -0.6(5) . . . . ?
C2 C3 C4 C5 -180.0(3) . . . . ?
C3 C4 C5 C6 178.5(3) . . . . ?
C12 C4 C5 C6 -0.8(5) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C5 C6 C7 C11 0.4(5) . . . . ?
C5 C6 C7 C8 -179.0(3) . . . . ?
C11 C7 C8 C9 0.5(5) . . . . ?
C6 C7 C8 C9 -180.0(3) . . . . ?
C7 C8 C9 C10 -1.1(5) . . . . ?
C8 C9 C10 N1 0.3(5) . . . . ?
C8 C7 C11 N1 0.8(4) . . . . ?
C6 C7 C11 N1 -178.7(3) . . . . ?
C8 C7 C11 C12 178.7(3) . . . . ?
C6 C7 C11 C12 -0.8(4) . . . . ?
C3 C4 C12 N2 0.7(4) . . . . ?
C5 C4 C12 N2 -179.9(3) . . . . ?
C3 C4 C12 C11 -178.9(3) . . . . ?
C5 C4 C12 C11 0.4(4) . . . . ?
N1 C11 C12 N2 -1.3(4) . . . . ?
C7 C11 C12 N2 -179.3(3) . . . . ?
N1 C11 C12 C4 178.4(3) . . . . ?
C7 C11 C12 C4 0.3(4) . . . . ?
N3 C13 C14 C15 0.8(6) . . . . ?
C13 C14 C15 C16 -1.4(6) . . . . ?
C14 C15 C16 C24 0.0(5) . . . . ?
C14 C15 C16 C17 -178.9(4) . . . . ?
C24 C16 C17 C18 -1.0(6) . . . . ?
C15 C16 C17 C18 177.9(4) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 C20 -178.6(4) . . . . ?
C17 C18 C19 C23 0.7(6) . . . . ?
C23 C19 C20 C21 -0.5(6) . . . . ?
C18 C19 C20 C21 178.8(4) . . . . ?
C19 C20 C21 C22 0.7(6) . . . . ?
C20 C21 C22 N4 0.0(6) . . . . ?
C20 C19 C23 N4 -0.4(5) . . . . ?
C18 C19 C23 N4 -179.7(3) . . . . ?
C20 C19 C23 C24 178.8(3) . . . . ?
C18 C19 C23 C24 -0.5(5) . . . . ?
C15 C16 C24 N3 2.2(5) . . . . ?
C17 C16 C24 N3 -178.8(3) . . . . ?
C15 C16 C24 C23 -177.8(3) . . . . ?
C17 C16 C24 C23 1.1(5) . . . . ?
N4 C23 C24 N3 -1.1(4) . . . . ?
C19 C23 C24 N3 179.6(3) . . . . ?
N4 C23 C24 C16 178.9(3) . . . . ?
C19 C23 C24 C16 -0.4(5) . . . . ?
C30 C25 C26 C27 177.1(3) . . . . ?
S C25 C26 C27 -0.6(4) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C26 C27 C28 C29 -177.7(3) . . . . ?
C26 C27 C28 S 1.3(4) . . . . ?
C27 C28 C29 O1 -5.6(5) . . . . ?
S C28 C29 O1 175.4(3) . . . . ?
C27 C28 C29 O2 173.5(3) . . . . ?
S C28 C29 O2 -5.5(4) . . . . ?
C26 C25 C30 O3 164.9(3) . . . . ?
S C25 C30 O3 -17.7(4) . . . . ?
C26 C25 C30 O4 -16.8(5) . . . . ?
S C25 C30 O4 160.6(3) . . . . ?
C9 C10 N1 C11 1.0(5) . . . . ?
C9 C10 N1 Ni1 -173.8(2) . . . . ?
C7 C11 N1 C10 -1.5(4) . . . . ?
C12 C11 N1 C10 -179.5(3) . . . . ?
C7 C11 N1 Ni1 174.1(2) . . . . ?
C12 C11 N1 Ni1 -3.9(3) . . . . ?
C2 C1 N2 C12 0.5(5) . . . . ?
C2 C1 N2 Ni1 172.5(2) . . . . ?
C4 C12 N2 C1 -0.7(4) . . . . ?
C11 C12 N2 C1 179.0(3) . . . . ?
C4 C12 N2 Ni1 -174.0(2) . . . . ?
C11 C12 N2 Ni1 5.7(3) . . . . ?
C14 C13 N3 C24 1.2(5) . . . . ?
C14 C13 N3 Ni1 -175.7(3) . . . . ?
C16 C24 N3 C13 -2.8(4) . . . . ?
C23 C24 N3 C13 177.3(3) . . . . ?
C16 C24 N3 Ni1 174.6(2) . . . . ?
C23 C24 N3 Ni1 -5.3(3) . . . . ?
C21 C22 N4 C23 -0.9(5) . . . . ?
C21 C22 N4 Ni1 173.0(3) . . . . ?
C19 C23 N4 C22 1.1(5) . . . . ?
C24 C23 N4 C22 -178.1(3) . . . . ?
C19 C23 N4 Ni1 -173.7(2) . . . . ?
C24 C23 N4 Ni1 7.1(3) . . . . ?
C27 C28 S C25 -1.3(3) . . . . ?
C29 C28 S C25 177.7(3) . . . . ?
C26 C25 S C28 1.1(3) . . . . ?
C30 C25 S C28 -176.8(2) . . . . ?
C22 N4 Ni1 O6 87.0(3) . . . . ?
C23 N4 Ni1 O6 -98.8(2) . . . . ?
C22 N4 Ni1 O5 -1.4(3) . . . . ?
C23 N4 Ni1 O5 172.7(2) . . . . ?
C22 N4 Ni1 N1 -129.2(6) . . . . ?
C23 N4 Ni1 N1 44.9(7) . . . . ?
C22 N4 Ni1 N3 178.4(3) . . . . ?
C23 N4 Ni1 N3 -7.5(2) . . . . ?
C22 N4 Ni1 N2 -88.1(3) . . . . ?
C23 N4 Ni1 N2 86.0(2) . . . . ?
C10 N1 Ni1 O6 5.8(3) . . . . ?
C11 N1 Ni1 O6 -169.21(19) . . . . ?
C10 N1 Ni1 O5 93.8(3) . . . . ?
C11 N1 Ni1 O5 -81.19(19) . . . . ?
C10 N1 Ni1 N4 -137.9(5) . . . . ?
C11 N1 Ni1 N4 47.1(6) . . . . ?
C10 N1 Ni1 N3 -86.5(3) . . . . ?
C11 N1 Ni1 N3 98.49(19) . . . . ?
C10 N1 Ni1 N2 -179.8(3) . . . . ?
C11 N1 Ni1 N2 5.21(19) . . . . ?
C13 N3 Ni1 O6 -83.0(3) . . . . ?
C24 N3 Ni1 O6 100.0(2) . . . . ?
C13 N3 Ni1 O5 -173.4(13) . . . . ?
C24 N3 Ni1 O5 9.6(16) . . . . ?
C13 N3 Ni1 N4 -176.1(3) . . . . ?
C24 N3 Ni1 N4 6.9(2) . . . . ?
C13 N3 Ni1 N1 11.6(3) . . . . ?
C24 N3 Ni1 N1 -165.4(2) . . . . ?
C13 N3 Ni1 N2 91.7(3) . . . . ?
C24 N3 Ni1 N2 -85.3(2) . . . . ?
C1 N2 Ni1 O6 -133.7(6) . . . . ?
C12 N2 Ni1 O6 38.7(7) . . . . ?
C1 N2 Ni1 O5 -88.3(3) . . . . ?
C12 N2 Ni1 O5 84.10(19) . . . . ?
C1 N2 Ni1 N4 8.3(3) . . . . ?
C12 N2 Ni1 N4 -179.37(19) . . . . ?
C1 N2 Ni1 N1 -178.2(3) . . . . ?
C12 N2 Ni1 N1 -5.86(18) . . . . ?
C1 N2 Ni1 N3 88.1(3) . . . . ?
C12 N2 Ni1 N3 -99.51(19) . . . . ?
