#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/06/2220679.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220679
loop_
_publ_author_name
'Jian, Fang-Fang'
'Han, Song-Jiang'
_publ_section_title
;Bis{μ-3,3'-(1,3,4-thiadiazole-2,5-diyldithio)bis[pentanedionato(1{-})]}bis[diaquanickel(II)]
 dimethylformamide disolvate trihydrate
;
_journal_coeditor_code           AT2698
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m207
_journal_paper_doi               10.1107/S1600536808043699
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ni2 (C12 H12 N2 O4 S3) (H2 O)4], 2C3 H7 N O, 3H2 O'
_chemical_formula_moiety
'C24 H32 N4 Ni2 O12 S6, 2(C3 H7 N O), 3(H2 O)'
_chemical_formula_sum            'C30 H52 N6 Ni2 O17 S6'
_chemical_formula_weight         1078.56
_chemical_melting_point          554.6
_chemical_name_systematic
;
bis{μ-3,3'-(1,3,4-thiadiazole-2,5-
diyldithio)bis[pentanedionato(1-)]}bis[diaquanickel(II)]
dimethylformamide disolvate trihydrate
;
_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                102.30(3)
_cell_angle_beta                 107.210(10)
_cell_angle_gamma                116.26(3)
_cell_formula_units_Z            1
_cell_length_a                   10.582(2)
_cell_length_b                   11.4690(10)
_cell_length_c                   12.136(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      4
_cell_volume                     1155.6(6)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω
_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  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6130
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.602
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0349
_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)+(0.0451P)²+0.9813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                3498
_reflns_number_total             4039
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2698.cif
_cod_data_source_block           I
_cod_database_code               2220679
_cod_database_fobs_code          2220679
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.26742(4) 0.62302(4) 0.03339(3) 0.03044(12) Uani d . 1 . .
S S1 0.57596(10) 0.85228(10) 0.50283(7) 0.0503(2) Uani d . 1 . .
S S2 0.96862(10) 0.64320(10) 0.43743(7) 0.0517(2) Uani d . 1 . .
S S5 0.70843(10) 0.70555(9) 0.37703(7) 0.0483(2) Uani d . 1 . .
O O1 0.2162(2) 0.5835(2) 0.17277(17) 0.0363(4) Uani d . 1 . .
O O2 0.4302(3) 0.8227(2) 0.15619(19) 0.0444(5) Uani d . 1 . .
O O1W 0.1000(3) 0.6732(2) -0.0185(2) 0.0483(5) Uani d . 1 . .
H H1W1 0.0024 0.6117 -0.0648 0.058 Uiso d R 1 . .
H H2W1 0.1129 0.7547 -0.0008 0.058 Uiso d R 1 . .
O O3 0.8900(2) 0.5791(2) 0.08790(18) 0.0372(4) Uani d . 1 . .
O O2W 0.4322(2) 0.5712(2) 0.08969(19) 0.0413(5) Uani d . 1 . .
H H1W2 0.4835 0.5644 0.1540 0.050 Uiso d R 1 . .
H H2W2 0.4945 0.6091 0.0590 0.050 Uiso d R 1 . .
O O4 0.6766(2) 0.3368(2) 0.10243(18) 0.0401(5) Uani d . 1 . .
N N1 0.8243(3) 0.8407(3) 0.6137(2) 0.0542(7) Uani d . 1 . .
N N2 0.9174(3) 0.7907(3) 0.5975(2) 0.0529(7) Uani d . 1 . .
C C1 0.5014(4) 0.8636(3) 0.2726(3) 0.0396(7) Uani d . 1 . .
C C2 0.4545(3) 0.7796(3) 0.3404(3) 0.0375(6) Uani d . 1 . .
C C3 0.3124(3) 0.6462(3) 0.2874(3) 0.0359(6) Uani d . 1 . .
C C4 0.6446(5) 1.0111(4) 0.3393(4) 0.0639(10) Uani d . 1 . .
H H4A 0.6582 1.0525 0.2795 0.096 Uiso calc R 1 . .
H H4B 0.7353 1.0081 0.3800 0.096 Uiso calc R 1 . .
H H4C 0.6324 1.0672 0.4012 0.096 Uiso calc R 1 . .
C C5 0.2640(4) 0.5707(4) 0.3676(3) 0.0580(9) Uani d . 1 . .
H H5A 0.1646 0.4824 0.3160 0.087 Uiso calc R 1 . .
H H5B 0.2543 0.6286 0.4303 0.087 Uiso calc R 1 . .
H H5C 0.3419 0.5524 0.4081 0.087 Uiso calc R 1 . .
C C6 0.7117(4) 0.8037(3) 0.5087(3) 0.0412(7) Uani d . 1 . .
C C7 0.8711(4) 0.7194(3) 0.4804(3) 0.0410(7) Uani d . 1 . .
C C8 0.9326(3) 0.6343(3) 0.2039(3) 0.0370(6) Uani d . 1 . .
C C9 0.8698(3) 0.5594(3) 0.2722(3) 0.0376(6) Uani d . 1 . .
C C10 0.7436(3) 0.4150(3) 0.2166(3) 0.0364(6) Uani d . 1 . .
C C11 1.0570(4) 0.7901(3) 0.2674(3) 0.0622(10) Uani d . 1 . .
H H11A 1.0861 0.8227 0.2069 0.093 Uiso calc R 1 . .
H H11B 1.1477 0.8063 0.3335 0.093 Uiso calc R 1 . .
H H11C 1.0169 0.8410 0.3025 0.093 Uiso calc R 1 . .
C C12 0.6796(5) 0.3461(4) 0.2957(3) 0.0558(9) Uani d . 1 . .
H H12A 0.5956 0.2490 0.2436 0.084 Uiso calc R 1 . .
H H12B 0.6404 0.3956 0.3341 0.084 Uiso calc R 1 . .
H H12C 0.7617 0.3495 0.3600 0.084 Uiso calc R 1 . .
O O5 0.3257(3) 0.2918(3) -0.0367(3) 0.0627(7) Uani d . 1 . .
N N6 0.2517(4) 0.1686(4) 0.0772(4) 0.0702(9) Uani d . 1 . .
C C13 0.2358(8) 0.2730(6) 0.1515(6) 0.110(2) Uani d . 1 . .
H H13A 0.2517 0.3453 0.1194 0.165 Uiso calc R 1 . .
H H13B 0.3128 0.3150 0.2376 0.165 Uiso calc R 1 . .
H H13C 0.1322 0.2280 0.1469 0.165 Uiso calc R 1 . .
C C14 0.2237(8) 0.0463(5) 0.1088(6) 0.1039(18) Uani d . 1 . .
H H14A 0.2292 -0.0190 0.0491 0.156 Uiso calc R 1 . .
H H14B 0.1214 -0.0001 0.1063 0.156 Uiso calc R 1 . .
H H14C 0.3023 0.0774 0.1918 0.156 Uiso calc R 1 . .
C C15 0.2982(5) 0.1897(4) -0.0082(4) 0.0663(11) Uani d . 1 . .
H H15A 0.2931 0.1006 -0.0592 0.079 Uiso d R 1 . .
O O3W 0.8641(5) 0.1907(5) 0.1821(4) 0.1309(16) Uani d . 1 . .
H H1W3 0.9173 0.1787 0.2412 0.157 Uiso d R 1 . .
H H2W3 0.8417 0.2476 0.2148 0.157 Uiso d R 1 . .
O O4W 0.4494(6) -0.0168(7) -0.0250(7) 0.089(2) Uani d P 0.50 . .
H H1W4 0.3783 -0.0739 -0.0101 0.107 Uiso d PR 0.50 . .
H H2W4 0.4044 -0.0037 -0.0875 0.107 Uiso d PR 0.50 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Ni1 O2 2_665 . 91.40(9) ?
O4 Ni1 O3 2_665 2_665 88.63(9) y
O2 Ni1 O3 . 2_665 177.92(9) ?
O4 Ni1 O1 2_665 . 178.59(8) ?
O2 Ni1 O1 . . 87.98(9) y
O3 Ni1 O1 2_665 . 91.95(9) ?
O4 Ni1 O2W 2_665 . 91.54(9) ?
O2 Ni1 O2W . . 88.80(9) ?
O3 Ni1 O2W 2_665 . 89.12(9) ?
O1 Ni1 O2W . . 87.18(8) ?
O4 Ni1 O1W 2_665 . 90.39(9) y
O2 Ni1 O1W . . 91.24(10) y
O3 Ni1 O1W 2_665 . 90.85(10) ?
O1 Ni1 O1W . . 90.90(9) ?
O2W Ni1 O1W . . 178.07(8) y
C6 S1 C2 . . 102.53(14) ?
C7 S2 C9 . . 105.44(14) ?
C7 S5 C6 . . 86.11(15) ?
C3 O1 Ni1 . . 124.99(18) ?
C1 O2 Ni1 . . 126.2(2) ?
Ni1 O1W H1W1 . . 123.7 ?
Ni1 O1W H2W1 . . 128.6 ?
H1W1 O1W H2W1 . . 107.7 ?
C8 O3 Ni1 . 2_665 128.97(19) ?
Ni1 O2W H1W2 . . 139.2 ?
Ni1 O2W H2W2 . . 104.0 ?
H1W2 O2W H2W2 . . 107.7 ?
C10 O4 Ni1 . 2_665 128.75(19) ?
C6 N1 N2 . . 112.1(3) ?
C7 N2 N1 . . 112.3(3) ?
O2 C1 C2 . . 124.1(3) ?
O2 C1 C4 . . 115.3(3) ?
C2 C1 C4 . . 120.6(3) ?
C3 C2 C1 . . 124.2(3) ?
C3 C2 S1 . . 118.3(2) ?
C1 C2 S1 . . 117.4(2) ?
O1 C3 C2 . . 124.1(3) ?
O1 C3 C5 . . 114.9(3) ?
C2 C3 C5 . . 120.9(3) ?
C1 C4 H4A . . 109.5 ?
C1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C3 C5 H5A . . 109.5 ?
C3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
N1 C6 S5 . . 114.8(2) ?
N1 C6 S1 . . 121.4(2) ?
S5 C6 S1 . . 123.82(17) ?
N2 C7 S5 . . 114.7(2) ?
N2 C7 S2 . . 120.5(2) ?
S5 C7 S2 . . 124.88(17) ?
O3 C8 C9 . . 124.0(3) ?
O3 C8 C11 . . 114.9(3) ?
C9 C8 C11 . . 121.0(3) ?
C8 C9 C10 . . 124.1(3) ?
C8 C9 S2 . . 117.8(2) ?
C10 C9 S2 . . 117.7(2) ?
O4 C10 C9 . . 124.8(3) ?
O4 C10 C12 . . 114.8(3) ?
C9 C10 C12 . . 120.4(3) ?
C8 C11 H11A . . 109.5 ?
C8 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C8 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C10 C12 H12A . . 109.5 ?
C10 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C10 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C15 N6 C13 . . 120.0(4) ?
C15 N6 C14 . . 122.7(4) ?
C13 N6 C14 . . 117.2(4) ?
N6 C13 H13A . . 109.5 ?
N6 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
N6 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N6 C14 H14A . . 109.5 ?
N6 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
N6 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
O5 C15 N6 . . 125.1(4) ?
O5 C15 H15A . . 123.6 ?
N6 C15 H15A . . 110.6 ?
H1W3 O3W H2W3 . . 107.7 ?
O4W O4W H1W4 2_655 . 118.3 ?
O4W O4W H2W4 2_655 . 134.0 ?
H1W4 O4W H2W4 . . 107.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O4 2_665 1.9851(19) y
Ni1 O2 . 1.992(2) y
Ni1 O3 2_665 1.998(2) y
Ni1 O1 . 2.0029(19) y
Ni1 O2W . 2.060(2) y
Ni1 O1W . 2.065(2) y
S1 C6 . 1.745(3) ?
S1 C2 . 1.756(3) ?
S2 C7 . 1.739(3) ?
S2 C9 . 1.757(3) ?
S5 C7 . 1.720(3) ?
S5 C6 . 1.728(3) ?
O1 C3 . 1.256(3) ?
O2 C1 . 1.248(4) ?
O1W H1W1 . 0.8500 ?
O1W H2W1 . 0.8500 ?
O3 C8 . 1.256(3) ?
O3 Ni1 2_665 1.998(2) ?
O2W H1W2 . 0.8500 ?
O2W H2W2 . 0.8501 ?
O4 C10 . 1.247(3) ?
O4 Ni1 2_665 1.9851(19) ?
N1 C6 . 1.284(4) ?
N1 N2 . 1.381(4) ?
N2 C7 . 1.290(4) ?
C1 C2 . 1.418(4) ?
C1 C4 . 1.495(5) ?
C2 C3 . 1.410(4) ?
C3 C5 . 1.490(4) ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C5 H5A . 0.9600 ?
C5 H5B . 0.9600 ?
C5 H5C . 0.9600 ?
C8 C9 . 1.411(4) ?
C8 C11 . 1.500(4) ?
C9 C10 . 1.419(4) ?
C10 C12 . 1.496(4) ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
O5 C15 . 1.228(4) ?
N6 C15 . 1.295(5) ?
N6 C13 . 1.443(6) ?
N6 C14 . 1.460(5) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 H15A . 1.0463 ?
O3W H1W3 . 0.8498 ?
O3W H2W3 . 0.8500 ?
O4W O4W 2_655 0.901(10) ?
O4W H1W4 . 0.8500 ?
O4W H2W4 . 0.8500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1W1 O3 1_455 0.85 2.48 2.817(5) 104 yes
O1W H1W1 O1 2_565 0.85 2.11 2.932(2) 162 yes
O3W H1W3 N2 2_766 0.85 2.04 2.865(6) 164 yes
O2W H2W2 O5 2_665 0.85 1.87 2.700(4) 164 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 Ni1 O1 C3 . . . . -29.7(2) ?
O3 Ni1 O1 C3 2_665 . . . 148.2(2) ?
O2W Ni1 O1 C3 . . . . 59.2(2) ?
O1W Ni1 O1 C3 . . . . -121.0(2) ?
O4 Ni1 O2 C1 2_665 . . . -151.7(3) ?
O1 Ni1 O2 C1 . . . . 27.1(3) ?
O2W Ni1 O2 C1 . . . . -60.1(3) ?
O1W Ni1 O2 C1 . . . . 117.9(3) ?
C6 N1 N2 C7 . . . . 0.7(4) ?
Ni1 O2 C1 C2 . . . . -14.5(4) ?
Ni1 O2 C1 C4 . . . . 165.2(2) ?
O2 C1 C2 C3 . . . . -7.7(5) ?
C4 C1 C2 C3 . . . . 172.7(3) ?
O2 C1 C2 S1 . . . . 176.6(2) ?
C4 C1 C2 S1 . . . . -3.0(4) ?
C6 S1 C2 C3 . . . . 96.7(2) ?
C6 S1 C2 C1 . . . . -87.3(3) ?
Ni1 O1 C3 C2 . . . . 20.1(4) ?
Ni1 O1 C3 C5 . . . . -161.4(2) ?
C1 C2 C3 O1 . . . . 4.4(5) ?
S1 C2 C3 O1 . . . . -179.9(2) ?
C1 C2 C3 C5 . . . . -173.9(3) ?
S1 C2 C3 C5 . . . . 1.7(4) ?
N2 N1 C6 S5 . . . . -1.1(4) ?
N2 N1 C6 S1 . . . . 179.6(2) ?
C7 S5 C6 N1 . . . . 0.9(3) ?
C7 S5 C6 S1 . . . . -179.8(2) ?
C2 S1 C6 N1 . . . . 178.6(3) ?
C2 S1 C6 S5 . . . . -0.7(3) ?
N1 N2 C7 S5 . . . . 0.0(4) ?
N1 N2 C7 S2 . . . . -178.8(2) ?
C6 S5 C7 N2 . . . . -0.4(3) ?
C6 S5 C7 S2 . . . . 178.3(2) ?
C9 S2 C7 N2 . . . . -179.4(3) ?
C9 S2 C7 S5 . . . . 1.9(3) ?
Ni1 O3 C8 C9 2_665 . . . -1.8(4) ?
Ni1 O3 C8 C11 2_665 . . . 178.8(2) ?
O3 C8 C9 C10 . . . . -4.6(5) ?
C11 C8 C9 C10 . . . . 174.8(3) ?
O3 C8 C9 S2 . . . . 167.6(2) ?
C11 C8 C9 S2 . . . . -13.0(4) ?
C7 S2 C9 C8 . . . . 96.1(3) ?
C7 S2 C9 C10 . . . . -91.2(3) ?
Ni1 O4 C10 C9 2_665 . . . 6.6(4) ?
Ni1 O4 C10 C12 2_665 . . . -174.2(2) ?
C8 C9 C10 O4 . . . . 2.1(5) ?
S2 C9 C10 O4 . . . . -170.1(2) ?
C8 C9 C10 C12 . . . . -177.1(3) ?
S2 C9 C10 C12 . . . . 10.7(4) ?
C13 N6 C15 O5 . . . . -3.0(7) ?
C14 N6 C15 O5 . . . . -178.7(5) ?
