##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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##############################################################################
                                             
data_global
_audit_creation_method     'SHELXL97'
_journal_date_recd_electronic     2002-02-25
_journal_date_accepted     2002-03-14
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2002
_journal_volume     58
_journal_issue      4
_journal_page_first     m133
_journal_page_last     m135
_journal_paper_category     EM
_publ_contact_author_name     'Masaaki Tomura'
_publ_contact_author_address
;
Research Center for Molecular Materials
Institute for Molecular Science
Myodaiji
Okazaki 444-8585
Japan
;
_publ_contact_author_email     tomura@ims.ac.jp
_publ_contact_author_fax     '+81-564-53-5728'
_publ_contact_author_phone     '+81-564-55-7486'
_publ_section_title
;
Bis(tetra-n-butylammonium) bis(2-dicyanomethylene-4,5-dimercapto-
1,3-dithiole)nickel(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Tomura, Masaaki'
;
Institute for Molecular Science
Myodaiji
Okazaki 444-8585
Japan
;
    'Yamashita, Yoshiro'
;
Department of Electronic Chemistry
Interdisciplinary Graduate School of Science and Engineering
Tokyo Institute of Technology
Nagatsuta
Midori-ku
Yokohama 226-8502
Japan
;
data_I
_chemical_name_systematic
;
bis(tetra-n-butylammonium) bis(2-dicyanomethylene-4,5-dimercapto-
1,3-dithiole)nickel(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     '2C16 H36 N1 1+, C12 N4 Ni S8 2-'
_chemical_formula_sum     'C44 H72 N6 Ni S8'
_chemical_formula_iupac     '(C16 H36 N1)2 [Ni (C6 N2 S4)2]'
_chemical_formula_weight     1000.33
_chemical_melting_point     521
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.252(4)
_cell_length_b     12.012(6)
_cell_length_c     13.867(6)
_cell_angle_alpha     76.26(3)
_cell_angle_beta     80.99(3)
_cell_angle_gamma     89.69(4)
_cell_volume     1317.9(10)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     4920
_cell_measurement_theta_min     3.1
_cell_measurement_theta_max     27.5
_cell_measurement_temperature     173.0(10)
_exptl_crystal_description     plate
_exptl_crystal_colour     'green--black'
_exptl_crystal_size_max     0.60
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     1.260
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     534
_exptl_absorpt_coefficient_mu     0.720
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(Jacobson, 1998)'
_exptl_absorpt_correction_T_min     0.6718
_exptl_absorpt_correction_T_max     0.9649
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     173.0(10)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_source     'Rigaku rotating anode'
_diffrn_radiation_monochromator     'Graphite monochromator'
_diffrn_measurement_device_type     'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     14.62
_diffrn_reflns_number     12833
_diffrn_reflns_av_R_equivalents     0.0690
_diffrn_reflns_av_sigmaI/netI     0.0896
_diffrn_reflns_theta_min     3.07
_diffrn_reflns_theta_max     27.48
_diffrn_reflns_theta_full     27.48
_diffrn_measured_fraction_theta_max     0.963
_diffrn_measured_fraction_theta_full     0.963
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     5808
_reflns_number_gt     4177
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1250
_refine_ls_R_factor_gt     0.0934
_refine_ls_wR_factor_gt     0.2393
_refine_ls_wR_factor_ref     0.2711
_refine_ls_goodness_of_fit_ref     1.107
_refine_ls_restrained_S_all     1.109
_refine_ls_number_reflns     5808
_refine_ls_number_parameters     283
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
;
w = 1/[σ²(Fo²)+(0.1389P)²+1.6175P] where P = (Fo²+2Fc²)/3
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.182
_refine_diff_density_min     -0.966
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Ni' 'Ni' 0.3393 1.1124
                         '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'
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku Corporation, 2001)
;
_computing_cell_refinement
;
CrystalClear
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 2000)
;
_computing_structure_solution     'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material     'SHELXL97'
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 0.5000 0.5000 -0.5000 0.0387(3) Uani d S 1 . . Ni
    S1 0.41910(19) 0.67241(12) -0.49230(10) 0.0495(4) Uani d . 1 . . S
    S2 0.52337(15) 0.45060(11) -0.34088(10) 0.0417(3) Uani d . 1 . . S
    S3 0.33232(19) 0.77528(12) -0.31158(10) 0.0475(4) Uani d . 1 . . S
    S4 0.42873(16) 0.57436(11) -0.17466(9) 0.0408(3) Uani d . 1 . . S
    N1 0.1635(8) 0.9510(5) -0.1395(5) 0.0703(16) Uani d . 1 . . N
    N2 0.3226(6) 0.6484(5) 0.0696(4) 0.0594(13) Uani d . 1 . . N
    N3 0.0163(5) 0.2592(4) -0.2869(3) 0.0401(9) Uani d . 1 . . N
    C1 0.4068(7) 0.6646(5) -0.3650(4) 0.0446(12) Uani d . 1 . . C
    C2 0.4522(6) 0.5709(5) -0.3009(4) 0.0398(11) Uani d . 1 . . C
    C3 0.3462(6) 0.7062(5) -0.1895(4) 0.0435(12) Uani d . 1 . . C
    C4 0.2933(6) 0.7561(4) -0.1087(4) 0.0410(11) Uani d . 1 . . C
    C5 0.2220(7) 0.8636(5) -0.1250(4) 0.0486(13) Uani d . 1 . . C
    C6 0.3096(6) 0.6967(5) -0.0088(4) 0.0431(11) Uani d . 1 . . C
    C7 -0.0628(6) 0.3749(4) -0.2997(4) 0.0448(12) Uani d . 1 . . C
    H7A -0.1501 0.3762 -0.3415 0.054 Uiso calc R 1 . . H
    H7B -0.1159 0.3833 -0.2328 0.054 Uiso calc R 1 . . H
    C8 0.0535(7) 0.4767(5) -0.3476(5) 0.0497(13) Uani d . 1 . . C
    H8A 0.1021 0.4722 -0.4164 0.060 Uiso calc R 1 . . H
    H8B 0.1438 0.4751 -0.3080 0.060 Uiso calc R 1 . . H
    C9 -0.0363(7) 0.5882(5) -0.3520(4) 0.0512(13) Uani d . 1 . . C
    H9A -0.1341 0.5849 -0.3846 0.061 Uiso calc R 1 . . H
    H9B 0.0367 0.6522 -0.3946 0.061 Uiso calc R 1 . . H
    C10 -0.0910(9) 0.6134(6) -0.2493(6) 0.0695(18) Uani d . 1 . . C
    H10A -0.1711 0.5541 -0.2086 0.104 Uiso calc R 1 . . H
    H10B -0.1414 0.6885 -0.2580 0.104 Uiso calc R 1 . . H
    H10C 0.0044 0.6139 -0.2153 0.104 Uiso calc R 1 . . H
    C11 0.1575(6) 0.2517(5) -0.2283(4) 0.0437(12) Uani d . 1 . . C
    H11A 0.2499 0.3011 -0.2709 0.052 Uiso calc R 1 . . H
    H11B 0.1947 0.1718 -0.2147 0.052 Uiso calc R 1 . . H
    C12 0.1193(7) 0.2865(5) -0.1294(4) 0.0499(13) Uani d . 1 . . C
    H12A 0.0953 0.3691 -0.1423 0.060 Uiso calc R 1 . . H
    H12B 0.0207 0.2428 -0.0882 0.060 Uiso calc R 1 . . H
    C13 0.2626(8) 0.2639(6) -0.0724(5) 0.0573(15) Uani d . 1 . . C
    H13A 0.3616 0.3061 -0.1145 0.069 Uiso calc R 1 . . H
    H13B 0.2849 0.1810 -0.0584 0.069 Uiso calc R 1 . . H
    C14 0.2286(10) 0.3006(8) 0.0259(5) 0.082(2) Uani d . 1 . . C
    H14A 0.2106 0.3832 0.0121 0.122 Uiso calc R 1 . . H
    H14B 0.3227 0.2833 0.0616 0.122 Uiso calc R 1 . . H
    H14C 0.1304 0.2590 0.0676 0.122 Uiso calc R 1 . . H
    C15 -0.1110(6) 0.1678(4) -0.2285(4) 0.0438(12) Uani d . 1 . . C
    H15A -0.1488 0.1844 -0.1621 0.053 Uiso calc R 1 . . H
    H15B -0.0565 0.0933 -0.2162 0.053 Uiso calc R 1 . . H
    C16 -0.2606(8) 0.1544(6) -0.2757(6) 0.0637(17) Uani d . 1 A . C
    H16A -0.3169 0.2283 -0.2880 0.076 Uiso calc R 1 . . H
    H16B -0.2247 0.1363 -0.3417 0.076 Uiso calc R 1 . . H
    C17 -0.3786(9) 0.0638(7) -0.2132(6) 0.082(2) Uani d D 1 . . C
    H17A -0.3481 -0.0073 -0.2349 0.099 Uiso calc PR 0.414(15) A 1 H
    H17B -0.4869 0.0843 -0.2333 0.099 Uiso calc PR 0.414(15) A 1 H
    H17C -0.4673 0.0569 -0.2521 0.099 Uiso calc PR 0.586(15) A 2 H
    H17D -0.4291 0.0906 -0.1535 0.099 Uiso calc PR 0.586(15) A 2 H
    C18A -0.408(2) 0.0306(15) -0.0977(8) 0.066(5) Uani d PD 0.414(15) A 1 C
    H18A -0.4893 -0.0328 -0.0735 0.099 Uiso calc PR 0.414(15) A 1 H
    H18B -0.4477 0.0967 -0.0721 0.099 Uiso calc PR 0.414(15) A 1 H
    H18C -0.3042 0.0066 -0.0738 0.099 Uiso calc PR 0.414(15) A 1 H
    C18B -0.3180(19) -0.0532(10) -0.1769(13) 0.103(7) Uani d PD 0.586(15) A 2 C
    H18D -0.2729 -0.0838 -0.2346 0.155 Uiso calc PR 0.586(15) A 2 H
    H18E -0.4091 -0.1034 -0.1359 0.155 Uiso calc PR 0.586(15) A 2 H
    H18F -0.2321 -0.0494 -0.1362 0.155 Uiso calc PR 0.586(15) A 2 H
    C19 0.0797(7) 0.2417(5) -0.3912(4) 0.0490(13) Uani d . 1 . . C
    H19A -0.0113 0.2542 -0.4310 0.059 Uiso calc R 1 . . H
    H19B 0.1665 0.3010 -0.4247 0.059 Uiso calc R 1 . . H
    C20 0.1476(9) 0.1267(6) -0.3937(5) 0.0583(15) Uani d . 1 . . C
    H20A 0.0628 0.0654 -0.3621 0.070 Uiso calc R 1 . . H
    H20B 0.2425 0.1130 -0.3572 0.070 Uiso calc R 1 . . H
    C21 0.2020(9) 0.1288(6) -0.5073(5) 0.0691(18) Uani d . 1 . . C
    H21A 0.1059 0.1432 -0.5427 0.083 Uiso calc R 1 . . H
    H21B 0.2842 0.1920 -0.5382 0.083 Uiso calc R 1 . . H
    C22 0.2746(13) 0.0173(8) -0.5193(7) 0.099(3) Uani d . 1 . . C
    H22A 0.3604 -0.0019 -0.4771 0.148 Uiso calc R 1 . . H
    H22B 0.3224 0.0243 -0.5898 0.148 Uiso calc R 1 . . H
    H22C 0.1885 -0.0434 -0.4987 0.148 Uiso calc R 1 . . H
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
 Least-squares planes (x,y,z in crystal coordinates) and deviations from them
 (* indicates atom used to define plane)
  7.5493 (0.0056) x + 4.4900 (0.0085) y + 1.0143 (0.0069) z = 5.5125 (0.0065)
 *    0.0000 (0.0000)  Ni1
 *    0.1712 (0.0021)  S1
 *    0.1160 (0.0018)  S2
 *    0.1612 (0.0022)  S3
 *    0.1258 (0.0020)  S4
 *   -0.1493 (0.0044)  N1
 *   -0.0954 (0.0039)  N2
 *    0.1721 (0.0053)  C1
 *    0.1594 (0.0047)  C2
 *    0.0798 (0.0048)  C3
 *   -0.0140 (0.0047)  C4
 *   -0.0856 (0.0050)  C5
 *   -0.0557 (0.0046)  C6
 *   -0.1712 (0.0021)  S1_$1
 *   -0.1160 (0.0018)  S2_$1
 *   -0.1612 (0.0022)  S3_$1
 *   -0.1258 (0.0020)  S4_$1
 *    0.1493 (0.0044)  N1_$1
 *    0.0954 (0.0039)  N2_$1
 *   -0.1721 (0.0053)  C1_$1
 *   -0.1594 (0.0047)  C2_$1
 *   -0.0798 (0.0048)  C3_$1
 *    0.0140 (0.0047)  C4_$1
 *    0.0856 (0.0050)  C5_$1
 *    0.0557 (0.0046)  C6_$1
 Rms deviation of fitted atoms = 0.1202
 Operators for generating equivalent atoms:  $1   -x+1, -y+1, -z-1
The terminal methyl group (C18A, H18A, H18B, H18C, H17A, H17B and C18B, H18D,
H18E, H18F, H17C, H17D) of the tetrabutylammonium cation is disordered over
two sites with 0.414(15) and 0.586(15) of occupancies, respectively.
;
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 S1 . 2.1940(18) yes
    Ni1 S1 2_664 2.1940(18) no
    Ni1 S2 . 2.1836(16) yes
    Ni1 S2 2_664 2.1836(16) no
    S1 C1 . 1.732(6) yes
    S2 C2 . 1.735(5) yes
    S3 C3 . 1.720(5) yes
    S3 C1 . 1.735(5) yes
    S4 C3 . 1.701(6) yes
    S4 C2 . 1.742(5) yes
    N1 C5 . 1.140(8) yes
    N2 C6 . 1.125(7) yes
    N3 C15 . 1.512(6) no
    N3 C11 . 1.512(6) no
    N3 C7 . 1.516(7) no
    N3 C19 . 1.522(7) no
    C1 C2 . 1.350(8) yes
    C3 C4 . 1.403(8) yes
    C4 C5 . 1.400(8) yes
    C4 C6 . 1.426(7) yes
    C7 C8 . 1.512(7) no
    C7 H7A . 0.9900 no
    C7 H7B . 0.9900 no
    C8 C9 . 1.519(8) no
    C8 H8A . 0.9900 no
    C8 H8B . 0.9900 no
    C9 C10 . 1.526(9) no
    C9 H9A . 0.9900 no
    C9 H9B . 0.9900 no
    C10 H10A . 0.9800 no
    C10 H10B . 0.9800 no
    C10 H10C . 0.9800 no
    C11 C12 . 1.514(8) no
    C11 H11A . 0.9900 no
    C11 H11B . 0.9900 no
    C12 C13 . 1.511(8) no
    C12 H12A . 0.9900 no
    C12 H12B . 0.9900 no
    C13 C14 . 1.515(9) no
    C13 H13A . 0.9900 no
    C13 H13B . 0.9900 no
    C14 H14A . 0.9800 no
    C14 H14B . 0.9800 no
    C14 H14C . 0.9800 no
    C15 C16 . 1.512(8) no
    C15 H15A . 0.9900 no
    C15 H15B . 0.9900 no
    C16 C17 . 1.478(10) no
    C16 H16A . 0.9900 no
    C16 H16B . 0.9900 no
    C17 C18B . 1.487(9) no
    C17 C18A . 1.535(9) no
    C17 H17A . 0.9900 no
    C17 H17B . 0.9900 no
    C17 H17C . 0.9900 no
    C17 H17D . 0.9900 no
    C18A H18A . 0.9800 no
    C18A H18B . 0.9800 no
    C18A H18C . 0.9800 no
    C18B H18D . 0.9800 no
    C18B H18E . 0.9800 no
    C18B H18F . 0.9800 no
    C19 C20 . 1.494(8) no
    C19 H19A . 0.9900 no
    C19 H19B . 0.9900 no
    C20 C21 . 1.563(9) no
    C20 H20A . 0.9900 no
    C20 H20B . 0.9900 no
    C21 C22 . 1.498(11) no
    C21 H21A . 0.9900 no
    C21 H21B . 0.9900 no
    C22 H22A . 0.9800 no
    C22 H22B . 0.9800 no
    C22 H22C . 0.9800 no
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
    S2 Ni1 S2 . 2_664 180.0 no
    S2 Ni1 S1 . 2_664 86.71(6) no
    S2 Ni1 S1 2_664 2_664 93.29(6) no
    S2 Ni1 S1 . . 93.29(6) yes
    S2 Ni1 S1 2_664 . 86.71(6) no
    S1 Ni1 S1 2_664 . 180.0 no
    C1 S1 Ni1 . . 101.25(19) yes
    C2 S2 Ni1 . . 101.39(18) yes
    C3 S3 C1 . . 96.2(3) yes
    C3 S4 C2 . . 96.0(3) yes
    C15 N3 C11 . . 107.5(4) no
    C15 N3 C7 . . 108.5(4) no
    C11 N3 C7 . . 112.2(4) no
    C15 N3 C19 . . 111.7(4) no
    C11 N3 C19 . . 109.2(4) no
    C7 N3 C19 . . 107.8(4) no
    C2 C1 S1 . . 121.9(4) yes
    C2 C1 S3 . . 115.9(4) yes
    S1 C1 S3 . . 122.3(3) no
    C1 C2 S2 . . 122.0(4) yes
    C1 C2 S4 . . 116.7(4) yes
    S2 C2 S4 . . 121.3(3) no
    C4 C3 S4 . . 122.9(4) no
    C4 C3 S3 . . 122.0(4) no
    S4 C3 S3 . . 115.1(3) yes
    C5 C4 C3 . . 120.5(5) no
    C5 C4 C6 . . 119.4(5) yes
    C3 C4 C6 . . 120.1(5) no
    N1 C5 C4 . . 179.1(6) yes
    N2 C6 C4 . . 179.0(6) yes
    C8 C7 N3 . . 114.9(4) no
    C8 C7 H7A . . 108.5 no
    N3 C7 H7A . . 108.5 no
    C8 C7 H7B . . 108.5 no
    N3 C7 H7B . . 108.5 no
    H7A C7 H7B . . 107.5 no
    C7 C8 C9 . . 110.6(4) no
    C7 C8 H8A . . 109.5 no
    C9 C8 H8A . . 109.5 no
    C7 C8 H8B . . 109.5 no
    C9 C8 H8B . . 109.5 no
    H8A C8 H8B . . 108.1 no
    C8 C9 C10 . . 113.8(5) no
    C8 C9 H9A . . 108.8 no
    C10 C9 H9A . . 108.8 no
    C8 C9 H9B . . 108.8 no
    C10 C9 H9B . . 108.8 no
    H9A C9 H9B . . 107.7 no
    C9 C10 H10A . . 109.5 no
    C9 C10 H10B . . 109.5 no
    H10A C10 H10B . . 109.5 no
    C9 C10 H10C . . 109.5 no
    H10A C10 H10C . . 109.5 no
    H10B C10 H10C . . 109.5 no
    N3 C11 C12 . . 115.2(4) no
    N3 C11 H11A . . 108.5 no
    C12 C11 H11A . . 108.5 no
    N3 C11 H11B . . 108.5 no
    C12 C11 H11B . . 108.5 no
    H11A C11 H11B . . 107.5 no
    C13 C12 C11 . . 110.6(5) no
    C13 C12 H12A . . 109.5 no
    C11 C12 H12A . . 109.5 no
    C13 C12 H12B . . 109.5 no
    C11 C12 H12B . . 109.5 no
    H12A C12 H12B . . 108.1 no
    C12 C13 C14 . . 111.5(6) no
    C12 C13 H13A . . 109.3 no
    C14 C13 H13A . . 109.3 no
    C12 C13 H13B . . 109.3 no
    C14 C13 H13B . . 109.3 no
    H13A C13 H13B . . 108.0 no
    C13 C14 H14A . . 109.5 no
    C13 C14 H14B . . 109.5 no
    H14A C14 H14B . . 109.5 no
    C13 C14 H14C . . 109.5 no
    H14A C14 H14C . . 109.5 no
    H14B C14 H14C . . 109.5 no
    N3 C15 C16 . . 117.1(5) no
    N3 C15 H15A . . 108.0 no
    C16 C15 H15A . . 108.0 no
    N3 C15 H15B . . 108.0 no
    C16 C15 H15B . . 108.0 no
    H15A C15 H15B . . 107.3 no
    C17 C16 C15 . . 113.4(6) no
    C17 C16 H16A . . 108.9 no
    C15 C16 H16A . . 108.9 no
    C17 C16 H16B . . 108.9 no
    C15 C16 H16B . . 108.9 no
    H16A C16 H16B . . 107.7 no
    C16 C17 C18B . . 118.7(8) no
    C16 C17 C18A . . 124.6(8) no
    C16 C17 H17A . . 106.2 no
    C18A C17 H17A . . 106.2 no
    C16 C17 H17B . . 106.2 no
    C18A C17 H17B . . 106.2 no
    H17A C17 H17B . . 106.4 no
    C16 C17 H17C . . 107.6 no
    C18B C17 H17C . . 107.6 no
    C16 C17 H17D . . 107.6 no
    C18B C17 H17D . . 107.6 no
    H17C C17 H17D . . 107.1 no
    C17 C18A H18A . . 109.5 no
    C17 C18A H18B . . 109.5 no
    C17 C18A H18C . . 109.5 no
    C17 C18B H18D . . 109.5 no
    C17 C18B H18E . . 109.5 no
    H18D C18B H18E . . 109.5 no
    C17 C18B H18F . . 109.5 no
    H18D C18B H18F . . 109.5 no
    H18E C18B H18F . . 109.5 no
    C20 C19 N3 . . 115.4(4) no
    C20 C19 H19A . . 108.4 no
    N3 C19 H19A . . 108.4 no
    C20 C19 H19B . . 108.4 no
    N3 C19 H19B . . 108.4 no
    H19A C19 H19B . . 107.5 no
    C19 C20 C21 . . 106.1(5) no
    C19 C20 H20A . . 110.5 no
    C21 C20 H20A . . 110.5 no
    C19 C20 H20B . . 110.5 no
    C21 C20 H20B . . 110.5 no
    H20A C20 H20B . . 108.7 no
    C22 C21 C20 . . 110.9(7) no
    C22 C21 H21A . . 109.5 no
    C20 C21 H21A . . 109.5 no
    C22 C21 H21B . . 109.5 no
    C20 C21 H21B . . 109.5 no
    H21A C21 H21B . . 108.0 no
    C21 C22 H22A . . 109.5 no
    C21 C22 H22B . . 109.5 no
    H22A C22 H22B . . 109.5 no
    C21 C22 H22C . . 109.5 no
    H22A C22 H22C . . 109.5 no
    H22B C22 H22C . . 109.5 no
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
    S2 Ni1 S1 C1 . . . . -4.18(19) no
    S2 Ni1 S1 C1 2_664 . . . 175.82(19) no
    S1 Ni1 S2 C2 2_664 . . . -176.18(18) no
    S1 Ni1 S2 C2 . . . . 3.82(18) no
    Ni1 S1 C1 C2 . . . . 3.9(5) no
    Ni1 S1 C1 S3 . . . . -175.0(3) no
    C3 S3 C1 C2 . . . . -1.9(5) no
    C3 S3 C1 S1 . . . . 177.0(3) no
    S1 C1 C2 S2 . . . . -1.0(7) no
    S3 C1 C2 S2 . . . . 178.0(3) no
    S1 C1 C2 S4 . . . . -178.7(3) no
    S3 C1 C2 S4 . . . . 0.3(6) no
    Ni1 S2 C2 C1 . . . . -2.6(5) no
    Ni1 S2 C2 S4 . . . . 175.0(3) no
    C3 S4 C2 C1 . . . . 1.5(5) no
    C3 S4 C2 S2 . . . . -176.2(3) no
    C2 S4 C3 C4 . . . . 177.4(4) no
    C2 S4 C3 S3 . . . . -2.8(3) no
    C1 S3 C3 C4 . . . . -177.2(4) no
    C1 S3 C3 S4 . . . . 2.9(4) no
    S4 C3 C4 C5 . . . . -178.2(4) no
    S3 C3 C4 C5 . . . . 2.0(7) no
    S4 C3 C4 C6 . . . . 0.9(7) no
    S3 C3 C4 C6 . . . . -178.9(4) no
    C15 N3 C7 C8 . . . . 174.0(4) no
    C11 N3 C7 C8 . . . . 55.3(6) no
    C19 N3 C7 C8 . . . . -64.8(6) no
    N3 C7 C8 C9 . . . . -177.1(4) no
    C7 C8 C9 C10 . . . . 69.0(7) no
    C15 N3 C11 C12 . . . . -68.2(6) no
    C7 N3 C11 C12 . . . . 51.0(6) no
    C19 N3 C11 C12 . . . . 170.4(5) no
    N3 C11 C12 C13 . . . . 174.0(5) no
    C11 C12 C13 C14 . . . . 178.7(6) no
    C11 N3 C15 C16 . . . . -176.6(5) no
    C7 N3 C15 C16 . . . . 61.8(6) no
    C19 N3 C15 C16 . . . . -56.9(6) no
    N3 C15 C16 C17 . . . . -179.6(6) no
    C15 C16 C17 C18B . . . . -53.1(12) no
    C15 C16 C17 C18A . . . . 31.7(13) no
    C15 N3 C19 C20 . . . . -55.2(6) no
    C11 N3 C19 C20 . . . . 63.6(6) no
    C7 N3 C19 C20 . . . . -174.3(5) no
    N3 C19 C20 C21 . . . . 179.3(5) no
    C19 C20 C21 C22 . . . . 179.3(6) no
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
    ? ? ? ? ? ? ? ? ?
