#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/31/2013164.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_2013164
loop_
_publ_author_name
'Xue, Gang'
'Xu, Wen'
'Yu, Wentao'
'Fang, Qi'
_publ_section_title
;
 N-Ethylpyridinium
 bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m27
_journal_page_last               m29
_journal_paper_doi               10.1107/S0108270102020115
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[C7 H10 N] [Ni (C3 S5)2]'
_chemical_formula_moiety         'C7 H10 N + , C6 Ni1 S10 -'
_chemical_formula_sum            'C13 H10 N Ni S10'
_chemical_formula_weight         559.61
_chemical_melting_point          470
_chemical_name_systematic
;
N-ethylpyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(II)
;
_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                112.555(9)
_cell_angle_beta                 104.477(7)
_cell_angle_gamma                95.876(10)
_cell_formula_units_Z            4
_cell_length_a                   8.7825(8)
_cell_length_b                   16.209(2)
_cell_length_c                   16.7077(16)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.41
_cell_measurement_theta_min      5.30
_cell_volume                     2073.8(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       θ/2θ
_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  0.024
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8565
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       0.00173(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Bruker, 1997)'
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7056
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0509P)²+2.0853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.099
_refine_ls_wR_factor_ref         0.118
_reflns_number_gt                4722
_reflns_number_total             7056
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg1142.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C13 H10 N Ni1 S10'
_cod_database_code               2013164
_cod_database_fobs_code          2013164
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
Ni1 0.44569(7) 0.11278(4) 0.07908(4) 0.04380(17) Uani d . 1 . . Ni
Ni2 0.13204(6) 0.47959(4) 0.41612(4) 0.04227(17) Uani d . 1 . . Ni
S1 0.0926(2) -0.29906(10) 0.08577(12) 0.0791(5) Uani d . 1 . . S
S2 0.07027(15) -0.15109(9) 0.02304(10) 0.0627(4) Uani d . 1 . . S
S3 0.36857(17) -0.14206(9) 0.15004(9) 0.0620(4) Uani d . 1 . . S
S4 0.20784(14) 0.02452(8) 0.01498(9) 0.0557(3) Uani d . 1 . . S
S5 0.53062(15) 0.03354(9) 0.15274(9) 0.0600(3) Uani d . 1 . . S
S6 0.35915(14) 0.19539(9) 0.00852(9) 0.0561(3) Uani d . 1 . . S
S7 0.68467(14) 0.19928(8) 0.14317(9) 0.0527(3) Uani d . 1 . . S
S8 0.52845(15) 0.37205(9) 0.01430(9) 0.0595(3) Uani d . 1 . . S
S9 0.82505(15) 0.37524(8) 0.13826(9) 0.0575(3) Uani d . 1 . . S
S10 0.8120(2) 0.52678(10) 0.08163(11) 0.0790(5) Uani d . 1 . . S
S11 -0.24903(19) 0.08352(9) 0.43960(11) 0.0733(4) Uani d . 1 . . S
S12 -0.25584(16) 0.22509(9) 0.36852(9) 0.0616(4) Uani d . 1 . . S
S13 0.04297(16) 0.22650(9) 0.48967(10) 0.0617(4) Uani d . 1 . . S
S14 -0.10791(14) 0.39424(8) 0.35476(9) 0.0561(3) Uani d . 1 . . S
S15 0.21771(14) 0.39629(9) 0.48552(9) 0.0574(3) Uani d . 1 . . S
S16 0.04955(14) 0.55996(8) 0.34293(9) 0.0554(3) Uani d . 1 . . S
S17 0.37140(14) 0.56555(8) 0.47898(9) 0.0558(3) Uani d . 1 . . S
S18 0.22611(16) 0.72704(9) 0.33556(9) 0.0580(3) Uani d . 1 . . S
S19 0.51998(15) 0.73448(8) 0.46417(10) 0.0599(4) Uani d . 1 . . S
S20 0.51421(19) 0.87549(10) 0.39244(12) 0.0795(5) Uani d . 1 . . S
N1 -0.0079(8) -0.0472(4) 0.2979(5) 0.0947(18) Uani d D 1 . . N
N2 0.3953(8) 0.4319(4) 0.2320(4) 0.0866(16) Uani d D 1 . . N
C1 0.1732(6) -0.2023(3) 0.0862(3) 0.0558(12) Uani d . 1 . . C
C2 0.2270(5) -0.0579(3) 0.0549(3) 0.0462(11) Uani d . 1 . . C
C3 0.3659(6) -0.0542(3) 0.1142(3) 0.0459(11) Uani d . 1 . . C
C4 0.5273(5) 0.2813(3) 0.0461(3) 0.0461(11) Uani d . 1 . . C
C5 0.6674(5) 0.2830(3) 0.1043(3) 0.0447(10) Uani d . 1 . . C
C6 0.7257(6) 0.4291(3) 0.0773(3) 0.0548(12) Uani d . 1 . . C
C7 -0.1587(6) 0.1736(3) 0.4329(3) 0.0528(12) Uani d . 1 . . C
C8 -0.0940(5) 0.3126(3) 0.3959(3) 0.0466(11) Uani d . 1 . . C
C9 0.0480(6) 0.3140(3) 0.4526(3) 0.0495(11) Uani d . 1 . . C
C10 0.2187(5) 0.6429(3) 0.3755(3) 0.0431(10) Uani d . 1 . . C
C11 0.3578(5) 0.6454(3) 0.4355(3) 0.0437(10) Uani d . 1 . . C
C12 0.4229(6) 0.7837(3) 0.3974(3) 0.0535(12) Uani d . 1 . . C
C13 -0.1734(9) -0.2026(5) 0.2393(5) 0.125(3) Uani d D 1 . . C
H13A -0.2762 -0.2298 0.2388 0.188 Uiso calc R 1 A 3 H
H13B -0.1016 -0.2434 0.2399 0.188 Uiso calc R 1 A 3 H
H13C -0.1868 -0.1916 0.1857 0.188 Uiso calc R 1 A 3 H
C14 -0.1051(16) -0.1150(8) 0.3215(9) 0.103(5) Uiso d P 0.648(19) B 3 C
H14A -0.0351 -0.1250 0.3703 0.123 Uiso calc PR 0.648(19) B 3 H
H14B -0.1912 -0.0898 0.3420 0.123 Uiso calc PR 0.648(19) B 3 H
C14' -0.1809(16) -0.1029(7) 0.2715(16) 0.088(8) Uiso d PD 0.352(19) B 4 C
H14C -0.2198 -0.0838 0.3239 0.105 Uiso calc PR 0.352(19) B 4 H
H14D -0.2536 -0.0933 0.2233 0.105 Uiso calc PR 0.352(19) B 4 H
C15 -0.0526(10) -0.0070(6) 0.2429(6) 0.123(3) Uani d . 1 B . C
H15A -0.1607 -0.0204 0.2089 0.147 Uiso calc R 1 . . H
C16 0.0503(15) 0.0508(7) 0.2352(5) 0.126(3) Uani d . 1 . . C
H16A 0.0149 0.0792 0.1973 0.151 Uiso calc R 1 B . H
C17 0.2059(12) 0.0694(5) 0.2815(7) 0.108(3) Uani d . 1 B . C
H17A 0.2804 0.1089 0.2743 0.129 Uiso calc R 1 . . H
C18 0.2539(9) 0.0313(5) 0.3377(6) 0.111(3) Uani d . 1 . . C
H18A 0.3620 0.0450 0.3718 0.133 Uiso calc R 1 B . H
C19 0.1461(12) -0.0270(6) 0.3453(5) 0.108(2) Uani d . 1 B . C
H19A 0.1801 -0.0539 0.3848 0.130 Uiso calc R 1 . . H
C20 0.2410(12) 0.2967(7) 0.2333(7) 0.191(5) Uani d D 1 . . C
H20A 0.2451 0.2481 0.2526 0.286 Uiso calc R 1 C . H
H20B 0.1984 0.2712 0.1680 0.286 Uiso calc R 1 . . H
H20C 0.1727 0.3341 0.2596 0.286 Uiso calc R 1 . . H
C21 0.4016(11) 0.3520(6) 0.2632(6) 0.145(4) Uani d D 1 C . C
H21A 0.4711 0.3143 0.2371 0.175 Uiso calc R 1 . . H
H21B 0.4456 0.3772 0.3292 0.175 Uiso calc R 1 . . H
C22 0.2846(18) 0.4593(13) 0.1830(11) 0.080(5) Uiso d PD 0.45(2) C 1 C
H22B 0.1797 0.4244 0.1589 0.096 Uiso calc PR 0.45(2) C 1 H
C23 0.311(2) 0.5339(13) 0.1650(11) 0.071(5) Uiso d PD 0.45(2) C 1 C
H23B 0.2301 0.5479 0.1277 0.085 Uiso calc PR 0.45(2) C 1 H
C24 0.471(2) 0.5890(10) 0.2071(11) 0.069(5) Uiso d P 0.45(2) C 1 C
H24B 0.4951 0.6417 0.1984 0.083 Uiso calc PR 0.45(2) C 1 H
C25 0.580(3) 0.5684(10) 0.2552(14) 0.088(6) Uiso d PD 0.45(2) C 1 C
H25B 0.6856 0.6031 0.2809 0.106 Uiso calc PR 0.45(2) C 1 H
C22' 0.2626(15) 0.4234(14) 0.1729(9) 0.097(5) Uiso d PD 0.55(2) C 2 C
H22A 0.1755 0.3738 0.1480 0.117 Uiso calc PR 0.55(2) C 2 H
C23' 0.2649(15) 0.4928(11) 0.1520(8) 0.079(4) Uiso d PD 0.55(2) C 2 C
H23A 0.1683 0.4921 0.1127 0.094 Uiso calc PR 0.55(2) C 2 H
C24' 0.386(2) 0.5662(8) 0.1785(9) 0.073(4) Uiso d PD 0.55(2) C 2 C
H24A 0.3774 0.6132 0.1599 0.087 Uiso calc PR 0.55(2) C 2 H
C25' 0.524(2) 0.5617(11) 0.2366(12) 0.112(7) Uiso d PD 0.55(2) C 2 C
H25A 0.6148 0.6080 0.2567 0.134 Uiso calc PR 0.55(2) C 2 H
C26 0.5384(9) 0.4946(5) 0.2676(4) 0.099(2) Uani d D 1 C . C
H26A 0.6200 0.4836 0.3073 0.119 Uiso calc R 1 D 1 H
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S7 Ni1 S4 179.17(5) y
S7 Ni1 S5 86.65(5) y
S4 Ni1 S5 92.63(5) y
S7 Ni1 S6 93.09(5) y
S4 Ni1 S6 87.63(5) y
S5 Ni1 S6 178.32(6) y
S17 Ni2 S14 179.33(6) y
S17 Ni2 S16 92.55(5) y
S14 Ni2 S16 87.66(5) y
S17 Ni2 S15 87.32(5) y
S14 Ni2 S15 92.50(5) y
S16 Ni2 S15 177.97(6) y
C1 S2 C2 97.6(2) ?
C1 S3 C3 97.0(2) ?
C2 S4 Ni1 102.44(15) ?
C3 S5 Ni1 102.34(16) ?
C4 S6 Ni1 101.85(16) ?
C5 S7 Ni1 102.34(15) ?
C6 S8 C4 97.2(2) ?
C6 S9 C5 97.7(2) ?
C7 S12 C8 97.7(2) ?
C7 S13 C9 97.5(2) ?
C8 S14 Ni2 103.14(16) ?
C9 S15 Ni2 102.16(16) ?
C10 S16 Ni2 102.78(15) ?
C11 S17 Ni2 102.68(15) ?
C12 S18 C10 97.6(2) ?
C12 S19 C11 97.3(2) ?
C15 N1 C19 117.8(7) ?
C15 N1 C14 132.1(9) ?
C19 N1 C14 110.1(9) ?
C15 N1 C14' 93.4(10) ?
C19 N1 C14' 148.7(11) ?
C22' N2 C26 131.1(11) ?
C22 N2 C26 108.9(10) ?
C22' N2 C21 115.1(11) ?
C22 N2 C21 137.4(11) ?
C26 N2 C21 113.6(7) ?
S1 C1 S2 123.3(3) ?
S1 C1 S3 123.4(3) ?
S2 C1 S3 113.2(3) ?
C3 C2 S4 121.4(3) ?
C3 C2 S2 115.5(3) ?
S4 C2 S2 123.1(3) ?
C2 C3 S5 121.1(3) ?
C2 C3 S3 116.7(3) ?
S5 C3 S3 122.2(3) ?
C5 C4 S6 121.3(3) ?
C5 C4 S8 115.8(3) ?
S6 C4 S8 122.9(3) ?
C4 C5 S7 121.4(3) ?
C4 C5 S9 116.0(3) ?
S7 C5 S9 122.5(3) ?
S10 C6 S9 122.5(3) ?
S10 C6 S8 124.3(3) ?
S9 C6 S8 113.2(3) ?
S11 C7 S12 123.2(3) ?
S11 C7 S13 123.8(3) ?
S12 C7 S13 113.0(2) ?
C9 C8 S14 120.3(3) ?
C9 C8 S12 116.7(3) ?
S14 C8 S12 123.0(3) ?
C8 C9 S15 121.9(3) ?
C8 C9 S13 115.0(3) ?
S15 C9 S13 123.1(3) ?
C11 C10 S16 120.4(3) ?
C11 C10 S18 115.9(3) ?
S16 C10 S18 123.7(3) ?
C10 C11 S17 121.5(3) ?
C10 C11 S19 115.7(3) ?
S17 C11 S19 122.8(3) ?
S20 C12 S19 122.4(3) ?
S20 C12 S18 124.1(3) ?
S19 C12 S18 113.5(2) ?
C14 C13 H13A 109.5 ?
C14' C13 H13A 101.7 ?
C14 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C14 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
C13 C14 N1 108.9(8) ?
C13 C14 H14A 109.9 ?
N1 C14 H14A 109.9 ?
C13 C14 H14B 109.9 ?
N1 C14 H14B 109.9 ?
H14A C14 H14B 108.3 ?
C13 C14' N1 107.2(8) ?
C13 C14' H14C 110.3 ?
N1 C14' H14C 110.3 ?
C13 C14' H14D 110.3 ?
N1 C14' H14D 110.3 ?
H14C C14' H14D 108.5 ?
C16 C15 N1 121.9(8) ?
C16 C15 H15A 119.1 ?
N1 C15 H15A 119.1 ?
C15 C16 C17 120.1(8) ?
C15 C16 H16A 120.0 ?
C17 C16 H16A 120.0 ?
C18 C17 C16 119.4(8) ?
C18 C17 H17A 120.3 ?
C16 C17 H17A 120.3 ?
C17 C18 C19 119.5(7) ?
C17 C18 H18A 120.3 ?
C19 C18 H18A 120.3 ?
N1 C19 C18 121.3(7) ?
N1 C19 H19A 119.4 ?
C18 C19 H19A 119.4 ?
C21 C20 H20A 109.5 ?
C21 C20 H20B 109.5 ?
H20A C20 H20B 109.5 ?
C21 C20 H20C 109.5 ?
H20A C20 H20C 109.5 ?
H20B C20 H20C 109.5 ?
C20 C21 N2 109.6(8) ?
C20 C21 H21A 109.7 ?
N2 C21 H21A 109.7 ?
C20 C21 H21B 109.7 ?
N2 C21 H21B 109.7 ?
H21A C21 H21B 108.2 ?
N2 C22 C23 126.1(14) ?
N2 C22 H22B 117.0 ?
C23 C22 H22B 117.0 ?
C22 C23 C24 115.6(14) ?
C22 C23 H23B 122.2 ?
C24 C23 H23B 122.2 ?
C25 C24 C23 121.7(13) ?
C25 C24 H24B 119.1 ?
C23 C24 H24B 119.1 ?
C26 C25 C24 116.5(17) ?
C26 C25 H25B 121.8 ?
C24 C25 H25B 121.8 ?
N2 C22' C23' 111.6(13) ?
N2 C22' H22A 124.2 ?
C23' C22' H22A 124.2 ?
C24' C23' C22' 130.2(12) ?
C24' C23' H23A 114.9 ?
C22' C23' H23A 114.9 ?
C23' C24' C25' 110.9(12) ?
C23' C24' H24A 124.6 ?
C25' C24' H24A 124.6 ?
C24' C25' C26 125.7(14) ?
C24' C25' H25A 117.1 ?
C26 C25' H25A 117.1 ?
C25 C26 N2 130.9(13) ?
C25' C26 N2 110.1(10) ?
C25 C26 H26A 114.5 ?
C25' C26 H26A 135.3 ?
N2 C26 H26A 114.5 ?
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 S7 . 2.1540(13) y
Ni1 S4 . 2.1567(13) y
Ni1 S5 . 2.1612(13) y
Ni1 S6 . 2.1751(13) y
Ni2 S17 . 2.1535(13) y
Ni2 S14 . 2.1542(13) y
Ni2 S16 . 2.1657(13) y
Ni2 S15 . 2.1693(13) y
S1 C1 . 1.650(5) ?
S2 C1 . 1.722(5) ?
S2 C2 . 1.746(4) ?
S3 C1 . 1.726(5) ?
S3 C3 . 1.744(4) ?
S4 C2 . 1.712(4) ?
S5 C3 . 1.715(4) ?
S6 C4 . 1.719(4) ?
S7 C5 . 1.719(4) ?
S8 C6 . 1.726(5) ?
S8 C4 . 1.746(4) ?
S9 C6 . 1.719(5) ?
S9 C5 . 1.735(4) ?
S10 C6 . 1.651(5) ?
S11 C7 . 1.646(4) ?
S12 C7 . 1.719(5) ?
S12 C8 . 1.734(4) ?
S13 C7 . 1.731(5) ?
S13 C9 . 1.754(4) ?
S14 C8 . 1.712(4) ?
S15 C9 . 1.709(5) ?
S16 C10 . 1.713(4) ?
S17 C11 . 1.711(4) ?
S18 C12 . 1.718(5) ?
S18 C10 . 1.736(4) ?
S19 C12 . 1.719(5) ?
S19 C11 . 1.746(4) ?
S20 C12 . 1.658(4) ?
N1 C15 . 1.325(10) ?
N1 C19 . 1.319(9) ?
N1 C14 . 1.549(12) ?
N1 C14' . 1.548(9) ?
N2 C22' . 1.281(9) ?
N2 C22 . 1.336(9) ?
N2 C26 . 1.367(8) ?
N2 C21 . 1.571(7) ?
C2 C3 . 1.344(6) ?
C4 C5 . 1.354(6) ?
C8 C9 . 1.356(6) ?
C10 C11 . 1.358(6) ?
C13 C14 . 1.476(12) ?
C13 C14' . 1.509(9) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C14' H14C . 0.9700 ?
C14' H14D . 0.9700 ?
C15 C16 . 1.299(11) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.329(11) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.320(10) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.331(10) ?
C18 H18A . 0.9300 ?
C19 H19A . 0.9300 ?
C20 C21 . 1.445(8) ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C23 . 1.365(10) ?
C22 H22B . 0.9300 ?
C23 C24 . 1.43(2) ?
C23 H23B . 0.9300 ?
C24 C25 . 1.25(2) ?
C24 H24B . 0.9300 ?
C25 C26 . 1.322(9) ?
C25 H25B . 0.9300 ?
C22' C23' . 1.30(2) ?
C22' H22A . 0.9300 ?
C23' C24' . 1.359(9) ?
C23' H23A . 0.9300 ?
C24' C25' . 1.377(10) ?
C24' H24A . 0.9300 ?
C25' C26 . 1.375(9) ?
C25' H25A . 0.9300 ?
C26 H26A . 0.9300 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S1 S10 3.520(3) 1_445 y
S2 S4 3.439(2) 2 y
S4 S4 3.5209(19) 2 y
S7 S12 3.5195(19) 1_655 y
S7 S14 3.582(2) 1_655 y
S9 S14 3.4014(19) 1_655 y
S9 S16 3.4802(19) 1_655 y
S11 S20 3.467(2) 1_445 y
S15 S17 3.4566(19) 2_666 y
S15 S19 3.450(2) 2_666 y
S17 S17 3.383(2) 2_666 y
Ni1 S5 3.7586(15) 2_655 y
Ni2 S14 3.6565(15) 2_566 y
Ni1 Ni1 3.9778(10) 2_655 y
Ni2 Ni2 3.9768(9) 2_566 y
