#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/14/2211405.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_2211405
loop_
_publ_author_name
'Yuji Soneta'
'Shigeaki Sakamoto'
'Kazuo Miyamura'
_publ_section_title
;
 9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium
 bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III)
;
_journal_coeditor_code           GK2032
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3448
_journal_page_last               m3450
_journal_paper_doi               10.1107/S1600536806048148
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C28 H31 N2 O3 , C6 Ni S10'
_chemical_formula_moiety         'C28 H31 N2 O3 , C6 Ni S10'
_chemical_formula_sum            'C34 H31 N2 Ni O3 S10'
_chemical_formula_weight         894.92
_chemical_name_systematic
;
9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium
bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III)
;
_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           SHELXL97
_cell_angle_alpha                105.729(7)
_cell_angle_beta                 96.342(7)
_cell_angle_gamma                91.138(8)
_cell_formula_units_Z            2
_cell_length_a                   10.187(4)
_cell_length_b                   10.752(4)
_cell_length_c                   18.285(7)
_cell_measurement_reflns_used    2181
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.45
_cell_volume                     1913.4(13)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and 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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.1401
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11478
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  300
_diffrn_standards_number         60
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.9475
_exptl_absorpt_correction_T_min  0.7721
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(XPREP; Bruker, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.526
_refine_diff_density_min         -0.739
_refine_ls_extinction_coef       0.0052(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8212
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0878
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1434P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2700
_refine_ls_wR_factor_ref         0.2867
_reflns_number_gt                4839
_reflns_number_total             8212
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gk2032.cif
_cod_data_source_block           I
_cod_original_cell_volume        1913.5(13)
_cod_database_code               2211405
_cod_database_fobs_code          2211405
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 0.5000 0.5000 0.5000 0.0213(4) Uani d S 1 . .
Ni Ni2 0.0000 0.0000 0.0000 0.0252(4) Uani d S 1 . .
S S5 0.5250(2) 0.5910(2) 0.41095(13) 0.0262(5) Uani d . 1 . .
S S8 0.2649(2) 0.3213(2) 0.18965(13) 0.0279(5) Uani d . 1 . .
S S10 0.1720(2) 0.0588(2) 0.08365(14) 0.0288(5) Uani d . 1 . .
S S4 0.5335(2) 0.3090(2) 0.43047(13) 0.0246(5) Uani d . 1 . .
S S9 -0.0734(2) 0.1916(2) 0.02402(13) 0.0279(5) Uani d . 1 . .
S S3 0.5791(2) 0.4773(2) 0.24786(13) 0.0316(6) Uani d . 1 . .
S S2 0.5880(2) 0.2186(2) 0.26551(14) 0.0317(6) Uani d . 1 . .
S S7 0.0362(2) 0.4422(2) 0.13869(14) 0.0372(6) Uani d . 1 . .
S S6 0.2452(3) 0.6034(3) 0.25445(16) 0.0451(7) Uani d . 1 . .
S S1 0.6409(3) 0.2626(3) 0.11830(14) 0.0489(8) Uani d . 1 . .
O O3 1.0270(5) 0.0007(5) 0.4149(3) 0.0214(12) Uani d . 1 . .
O O2 1.1829(6) 0.0175(6) 0.5131(3) 0.0248(13) Uani d . 1 . .
H H2 1.1173 0.0282 0.5379 0.037 Uiso calc R 1 . .
O O1 0.8956(5) 0.1679(5) 0.2309(3) 0.0225(13) Uani d . 1 . .
C C14 1.0191(8) -0.0193(8) 0.2317(4) 0.0205(17) Uani d . 1 . .
C C19 0.9103(8) 0.0392(8) 0.2047(5) 0.0229(18) Uani d . 1 . .
C C12 1.0983(8) 0.1890(8) 0.3132(5) 0.0196(17) Uani d . 1 . .
C C5 0.0437(9) 0.2767(8) 0.0963(5) 0.0253(19) Uani d . 1 . .
C C20 1.2329(8) -0.0005(7) 0.3181(5) 0.0184(17) Uani d . 1 . .
C C13 1.1125(8) 0.0582(8) 0.2896(5) 0.0193(17) Uani d . 1 . .
C C22 1.4515(8) -0.0742(8) 0.2991(5) 0.0247(19) Uani d . 1 . .
H H22 1.5196 -0.0946 0.2669 0.030 Uiso calc R 1 . .
C C10 1.1679(8) 0.4067(8) 0.3923(5) 0.0243(18) Uani d . 1 . .
H H10 1.2332 0.4640 0.4269 0.029 Uiso calc R 1 . .
C C25 1.2521(8) -0.0172(7) 0.3915(5) 0.0219(18) Uani d . 1 . .
C C21 1.3352(8) -0.0279(8) 0.2727(5) 0.0237(18) Uani d . 1 . .
H H21 1.3251 -0.0148 0.2231 0.028 Uiso calc R 1 . .
C C3 0.5516(8) 0.4607(9) 0.3369(5) 0.0252(19) Uani d . 1 . .
C C7 0.9873(8) 0.2432(8) 0.2843(5) 0.0246(19) Uani d . 1 . .
C C11 1.1892(8) 0.2794(8) 0.3687(5) 0.0233(18) Uani d . 1 . .
H H11 1.2673 0.2485 0.3896 0.028 Uiso calc R 1 . .
C C6 0.1505(8) 0.2197(9) 0.1200(5) 0.028(2) Uani d . 1 . .
C C24 1.3688(8) -0.0620(8) 0.4180(4) 0.0200(17) Uani d . 1 . .
H H24 1.3806 -0.0732 0.4681 0.024 Uiso calc R 1 . .
C C23 1.4698(8) -0.0909(8) 0.3707(5) 0.027(2) Uani d . 1 . .
H H23 1.5504 -0.1220 0.3885 0.033 Uiso calc R 1 . .
C C18 0.8120(8) -0.0280(9) 0.1498(5) 0.0265(19) Uani d . 1 . .
H H18 0.7417 0.0166 0.1314 0.032 Uiso calc R 1 . .
C C8 0.9589(8) 0.3725(8) 0.3111(6) 0.032(2) Uani d . 1 . .
H H8 0.8790 0.4033 0.2920 0.038 Uiso calc R 1 . .
C C2 0.5557(8) 0.3397(8) 0.3454(5) 0.0235(18) Uani d . 1 . .
C C26 1.1433(8) 0.0026(7) 0.4405(5) 0.0199(17) Uani d . 1 . .
C C27 1.1231(9) 0.6781(8) 0.4420(6) 0.036(2) Uani d . 1 . .
H H27A 1.1086 0.7616 0.4300 0.043 Uiso calc R 1 . .
H H27B 1.2116 0.6506 0.4287 0.043 Uiso calc R 1 . .
C C9 1.0486(8) 0.4561(8) 0.3661(5) 0.027(2) Uani d . 1 . .
C C15 1.0237(9) -0.1537(9) 0.2016(5) 0.029(2) Uani d . 1 . .
H H15 1.0957 -0.1972 0.2191 0.035 Uiso calc R 1 . .
C C16 0.9276(9) -0.2222(9) 0.1481(5) 0.035(2) Uani d . 1 . .
H H16 0.9349 -0.3127 0.1280 0.042 Uiso calc R 1 . .
C C17 0.8158(9) -0.1628(10) 0.1208(6) 0.039(3) Uani d . 1 A .
N N1 1.0228(7) 0.5815(7) 0.3961(5) 0.0328(19) Uani d . 1 . .
C C28 1.1191(9) 0.6969(9) 0.5276(6) 0.038(2) Uani d . 1 . .
H H28A 1.0311 0.7225 0.5408 0.057 Uiso calc R 1 . .
H H28B 1.1854 0.7646 0.5567 0.057 Uiso calc R 1 . .
H H28C 1.1383 0.6156 0.5402 0.057 Uiso calc R 1 . .
C C4 0.1868(9) 0.4627(9) 0.1959(5) 0.034(2) Uani d . 1 . .
C C1 0.6043(8) 0.3160(10) 0.2059(5) 0.031(2) Uani d . 1 . .
C C32 0.4979(10) -0.1453(12) 0.0848(6) 0.048(3) Uani d . 1 . .
H H32A 0.4756 -0.2230 0.1000 0.072 Uiso calc R 1 . .
H H32B 0.4205 -0.1223 0.0553 0.072 Uiso calc R 1 . .
H H32C 0.5245 -0.0737 0.1307 0.072 Uiso calc R 1 . .
C C30 0.8748(10) 0.6866(10) 0.3161(7) 0.049(3) Uani d . 1 . .
H H30A 0.9442 0.7546 0.3228 0.073 Uiso calc R 1 . .
H H30B 0.7880 0.7238 0.3135 0.073 Uiso calc R 1 . .
H H30C 0.8812 0.6191 0.2685 0.073 Uiso calc R 1 . .
C C31 0.6108(11) -0.1713(15) 0.0362(6) 0.066(4) Uani d . 1 A .
H H31A 0.5768 -0.2283 -0.0149 0.079 Uiso calc R 1 . .
H H31B 0.6433 -0.0884 0.0292 0.079 Uiso calc R 1 . .
C C29 0.8917(8) 0.6294(9) 0.3819(6) 0.031(2) Uani d . 1 . .
H H29A 0.8738 0.6957 0.4285 0.038 Uiso calc R 1 . .
H H29B 0.8250 0.5569 0.3725 0.038 Uiso calc R 1 . .
N N2 0.7192(8) -0.2301(9) 0.0679(6) 0.068(4) Uani d D 1 . .
C C33A 0.696(3) -0.388(3) 0.0649(17) 0.027(7) Uani d P 0.48(3) A 1
H H33A 0.7365 -0.4036 0.1131 0.032 Uiso calc PR 0.48(3) A 1
H H33B 0.6005 -0.4127 0.0578 0.032 Uiso calc PR 0.48(3) A 1
C C34A 0.760(2) -0.4640(17) -0.0008(11) 0.037(7) Uani d P 0.48(3) A 1
H H34A 0.7302 -0.4367 -0.0466 0.056 Uiso calc PR 0.48(3) A 1
H H34B 0.7365 -0.5562 -0.0100 0.056 Uiso calc PR 0.48(3) A 1
H H34C 0.8565 -0.4494 0.0108 0.056 Uiso calc PR 0.48(3) A 1
C C33B 0.737(2) -0.3580(15) 0.0188(10) 0.045(7) Uani d PD 0.52(3) A 2
H H33C 0.8318 -0.3750 0.0147 0.054 Uiso calc PR 0.52(3) A 2
H H33D 0.6882 -0.3734 -0.0329 0.054 Uiso calc PR 0.52(3) A 2
C C34B 0.675(4) -0.435(3) 0.067(2) 0.041(8) Uani d P 0.52(3) A 2
H H34D 0.7209 -0.4095 0.1193 0.061 Uiso calc PR 0.52(3) A 2
H H34E 0.6839 -0.5278 0.0444 0.061 Uiso calc PR 0.52(3) A 2
H H34F 0.5815 -0.4172 0.0681 0.061 Uiso calc PR 0.52(3) A 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
S5 Ni1 S5 . 2_666 180.0
S5 Ni1 S4 . . 93.96(9)
S5 Ni1 S4 2_666 . 86.04(9)
S5 Ni1 S4 . 2_666 86.04(9)
S5 Ni1 S4 2_666 2_666 93.96(9)
S4 Ni1 S4 . 2_666 180.00(11)
S9 Ni2 S9 2 . 180.0
S9 Ni2 S10 2 . 86.45(8)
S9 Ni2 S10 . . 93.55(8)
S9 Ni2 S10 2 2 93.55(8)
S9 Ni2 S10 . 2 86.45(8)
S10 Ni2 S10 . 2 180.0
C3 S5 Ni1 . . 101.5(3)
C4 S8 C6 . . 97.7(4)
C4 S8 S3 . . 93.7(3)
C6 S8 S3 . . 150.8(3)
C6 S10 Ni2 . . 101.7(3)
C2 S4 Ni1 . . 101.3(3)
C5 S9 Ni2 . . 101.5(3)
C1 S3 C3 . . 96.9(4)
C1 S3 S8 . . 73.6(3)
C3 S3 S8 . . 83.7(3)
C1 S3 S6 . . 122.1(3)
C3 S3 S6 . . 81.7(3)
S8 S3 S6 . . 48.57(7)
C1 S2 C2 . . 97.2(4)
C4 S7 C5 . . 96.8(4)
C4 S6 S3 . . 88.2(3)
C1 S1 S9 . 1_655 138.2(3)
C26 O2 H2 . . 109.5
C7 O1 C19 . . 120.2(6)
C19 C14 C15 . . 116.9(8)
C19 C14 C13 . . 118.4(7)
C15 C14 C13 . . 124.6(7)
O1 C19 C18 . . 115.4(7)
O1 C19 C14 . . 121.5(7)
C18 C19 C14 . . 123.0(8)
C13 C12 C7 . . 120.3(7)
C13 C12 C11 . . 124.7(7)
C7 C12 C11 . . 114.9(7)
C6 C5 S9 . . 121.3(7)
C6 C5 S7 . . 116.4(7)
S9 C5 S7 . . 122.2(5)
C21 C20 C25 . . 118.4(7)
C21 C20 C13 . . 118.8(7)
C25 C20 C13 . . 122.5(7)
C12 C13 C14 . . 119.0(7)
C12 C13 C20 . . 120.9(7)
C14 C13 C20 . . 119.8(7)
C23 C22 C21 . . 120.9(8)
C23 C22 H22 . . 119.6
C21 C22 H22 . . 119.6
C11 C10 C9 . . 120.8(8)
C11 C10 H10 . . 119.6
C9 C10 H10 . . 119.6
C24 C25 C20 . . 120.9(8)
C24 C25 C26 . . 118.3(7)
C20 C25 C26 . . 120.6(7)
C22 C21 C20 . . 120.5(8)
C22 C21 H21 . . 119.7
C20 C21 H21 . . 119.7
C2 C3 S5 . . 121.6(7)
C2 C3 S3 . . 116.4(7)
S5 C3 S3 . . 122.0(5)
O1 C7 C8 . . 115.8(7)
O1 C7 C12 . . 120.4(7)
C8 C7 C12 . . 123.7(8)
C10 C11 C12 . . 122.4(7)
C10 C11 H11 . . 118.8
C12 C11 H11 . . 118.8
C5 C6 S10 . . 121.8(7)
C5 C6 S8 . . 115.6(7)
S10 C6 S8 . . 122.5(5)
C25 C24 C23 . . 119.6(7)
C25 C24 H24 . . 120.2
C23 C24 H24 . . 120.2
C22 C23 C24 . . 119.6(7)
C22 C23 H23 . . 120.2
C24 C23 H23 . . 120.2
C19 C18 C17 . . 119.8(8)
C19 C18 H18 . . 120.1
C17 C18 H18 . . 120.1
C9 C8 C7 . . 119.2(7)
C9 C8 H8 . . 120.4
C7 C8 H8 . . 120.4
C3 C2 S4 . . 121.6(7)
C3 C2 S2 . . 116.0(7)
S4 C2 S2 . . 122.4(5)
O3 C26 O2 . . 123.2(8)
O3 C26 C25 . . 122.9(7)
O2 C26 C25 . . 113.8(7)
N1 C27 C28 . . 111.6(8)
N1 C27 H27A . . 109.3
C28 C27 H27A . . 109.3
N1 C27 H27B . . 109.3
C28 C27 H27B . . 109.3
H27A C27 H27B . . 108.0
N1 C9 C8 . . 121.2(8)
N1 C9 C10 . . 120.1(8)
C8 C9 C10 . . 118.7(8)
C16 C15 C14 . . 121.2(8)
C16 C15 H15 . . 119.4
C14 C15 H15 . . 119.4
C15 C16 C17 . . 122.0(9)
C15 C16 H16 . . 119.0
C17 C16 H16 . . 119.0
N2 C17 C18 . . 120.5(9)
N2 C17 C16 . . 122.5(9)
C18 C17 C16 . . 117.0(8)
C9 N1 C27 . . 122.9(7)
C9 N1 C29 . . 121.5(7)
C27 N1 C29 . . 115.6(7)
C27 C28 H28A . . 109.5
C27 C28 H28B . . 109.5
H28A C28 H28B . . 109.5
C27 C28 H28C . . 109.5
H28A C28 H28C . . 109.5
H28B C28 H28C . . 109.5
S6 C4 S8 . . 123.3(5)
S6 C4 S7 . . 123.3(5)
S8 C4 S7 . . 113.3(5)
S1 C1 S2 . . 123.6(6)
S1 C1 S3 . . 122.9(6)
S2 C1 S3 . . 113.4(5)
C31 C32 H32A . . 109.5
C31 C32 H32B . . 109.5
H32A C32 H32B . . 109.5
C31 C32 H32C . . 109.5
H32A C32 H32C . . 109.5
H32B C32 H32C . . 109.5
C29 C30 H30A . . 109.5
C29 C30 H30B . . 109.5
H30A C30 H30B . . 109.5
C29 C30 H30C . . 109.5
H30A C30 H30C . . 109.5
H30B C30 H30C . . 109.5
N2 C31 C32 . . 114.0(11)
N2 C31 H31A . . 108.8
C32 C31 H31A . . 108.8
N2 C31 H31B . . 108.8
C32 C31 H31B . . 108.8
H31A C31 H31B . . 107.6
N1 C29 C30 . . 114.6(8)
N1 C29 H29A . . 108.6
C30 C29 H29A . . 108.6
N1 C29 H29B . . 108.6
C30 C29 H29B . . 108.6
H29A C29 H29B . . 107.6
C17 N2 C31 . . 123.4(10)
C17 N2 C33B . . 122.3(11)
C31 N2 C33B . . 111.1(11)
C17 N2 C33A . . 115.8(14)
C31 N2 C33A . . 116.9(14)
C33B N2 C33A . . 40.0(15)
C34A C33A N2 . . 106.8(18)
C34A C33A H33A . . 110.4
N2 C33A H33A . . 110.4
C34A C33A H33B . . 110.4
N2 C33A H33B . . 110.4
H33A C33A H33B . . 108.6
N2 C33B C34B . . 96.8(18)
N2 C33B H33C . . 112.4
C34B C33B H33C . . 112.4
N2 C33B H33D . . 112.4
C34B C33B H33D . . 112.4
H33C C33B H33D . . 110.0
C33B C34B H34D . . 109.5
C33B C34B H34E . . 109.5
H34D C34B H34E . . 109.5
C33B C34B H34F . . 109.5
H34D C34B H34F . . 109.5
H34E C34B H34F . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 S5 . 2.149(2)
Ni1 S5 2_666 2.149(2)
Ni1 S4 . 2.158(2)
Ni1 S4 2_666 2.158(2)
Ni2 S9 2 2.154(2)
Ni2 S9 . 2.154(2)
Ni2 S10 . 2.156(2)
Ni2 S10 2 2.156(2)
S5 C3 . 1.713(9)
S8 C4 . 1.712(9)
S8 C6 . 1.744(9)
S8 S3 . 3.501(3)
S10 C6 . 1.705(10)
S4 C2 . 1.713(9)
S9 C5 . 1.720(9)
S3 C1 . 1.733(10)
S3 C3 . 1.737(9)
S3 S6 . 3.689(4)
S2 C1 . 1.722(10)
S2 C2 . 1.740(9)
S7 C4 . 1.733(9)
S7 C5 . 1.745(9)
S6 C4 . 1.653(10)
S1 C1 . 1.635(10)
S1 S9 1_655 3.537(4)
O3 C26 . 1.223(9)
O2 C26 . 1.310(9)
O2 H2 . 0.8400
O1 C7 . 1.350(10)
O1 C19 . 1.353(10)
C14 C19 . 1.395(11)
C14 C15 . 1.403(12)
C14 C13 . 1.410(11)
C19 C18 . 1.374(12)
C12 C13 . 1.370(11)
C12 C7 . 1.399(11)
C12 C11 . 1.433(11)
C5 C6 . 1.347(12)
C20 C21 . 1.390(11)
C20 C25 . 1.394(11)
C20 C13 . 1.498(11)
C22 C23 . 1.362(12)
C22 C21 . 1.383(11)
C22 H22 . 0.9500
C10 C11 . 1.349(12)
C10 C9 . 1.423(11)
C10 H10 . 0.9500
C25 C24 . 1.380(11)
C25 C26 . 1.484(12)
C21 H21 . 0.9500
C3 C2 . 1.352(12)
C7 C8 . 1.391(12)
C11 H11 . 0.9500
C24 C23 . 1.402(12)
C24 H24 . 0.9500
C23 H23 . 0.9500
C18 C17 . 1.405(13)
C18 H18 . 0.9500
C8 C9 . 1.389(12)
C8 H8 . 0.9500
C27 N1 . 1.458(11)
C27 C28 . 1.527(15)
C27 H27A . 0.9900
C27 H27B . 0.9900
C9 N1 . 1.354(11)
C15 C16 . 1.352(12)
C15 H15 . 0.9500
C16 C17 . 1.425(13)
C16 H16 . 0.9500
C17 N2 . 1.345(12)
N1 C29 . 1.462(11)
C28 H28A . 0.9800
C28 H28B . 0.9800
C28 H28C . 0.9800
C32 C31 . 1.515(15)
C32 H32A . 0.9800
C32 H32B . 0.9800
C32 H32C . 0.9800
C30 C29 . 1.488(14)
C30 H30A . 0.9800
C30 H30B . 0.9800
C30 H30C . 0.9800
C31 N2 . 1.429(14)
C31 H31A . 0.9900
C31 H31B . 0.9900
C29 H29A . 0.9900
C29 H29B . 0.9900
N2 C33B . 1.452(16)
N2 C33A . 1.69(3)
C33A C34A . 1.48(4)
C33A H33A . 0.9900
C33A H33B . 0.9900
C34A H34A . 0.9800
C34A H34B . 0.9800
C34A H34C . 0.9800
C33B C34B . 1.54(3)
C33B H33C . 0.9900
C33B H33D . 0.9900
C34B H34D . 0.9800
C34B H34E . 0.9800
C34B H34F . 0.9800
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
O2 H2 O3 2_756 0.84 1.85 2.662(8) 163.1
