#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/07/1100742.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_1100742
loop_
_publ_author_name
'Stéphane A. Baudron'
'Narcis Avarvari'
'Patrick Batail'
_publ_contact_author
; Dr Patrick Batail 

  Laboratoire Chimie Ingénierie Moléculaires et

  Matériaux d'Angers,

  UMR 6200 CNRS-Université d'Angers,

  Bat. K, 2, Boulevard Lavoisier, Angers, France 

;
_publ_contact_author_email       patrick.batail@univ-angers.fr
_publ_contact_author_fax         '33 2 41 73 50 11'
_publ_contact_author_phone       '33 2 41 73 52 64'
_publ_section_title
;

A Straightforward Synthesis of Diverse Nickel Dithiolene Complexes Appended

with Hydrogen-Bond Donor/Acceptor Groups

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3380
_journal_page_last               3382
_journal_paper_doi               10.1021/ic050174n
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C40 H74 N4 Ni O4 S4'
_chemical_formula_weight         861.98
_chemical_name_common            (n-Bu4N)2(Ni(midt)2)
_chemical_name_systematic
;

 ?

;
_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                90.929(16)
_cell_angle_beta                 108.964(14)
_cell_angle_gamma                113.839(14)
_cell_formula_units_Z            2
_cell_length_a                   13.0984(16)
_cell_length_b                   13.3622(19)
_cell_length_c                   15.772(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_volume                     2352.9(7)
_computing_cell_refinement       'SELECT, CELL  (STOE-IPDS)'
_computing_data_collection       'EXPOSE, (STOE-IPDS)'
_computing_data_reduction        'INTEGRATE (STOE-IPDS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Oscillation, Phi. incr. = 1.5'
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23581
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.9544
_exptl_absorpt_correction_T_min  0.8627
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, STOE-IPDS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.4620
_exptl_crystal_size_mid          0.1232
_exptl_crystal_size_min          0.0770
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         8516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0354
_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)+(0.0375P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                5413
_reflns_number_total             8516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050174nsi20050201_114507.cif
_cod_data_source_block           sb28p4
_cod_original_cell_volume        2352.9(5)
_cod_database_code               1100742
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.01543(3) 0.11816(3) 0.27399(2) 0.01946(8) Uani 1 1 d . . .
S1 S -0.15089(6) -0.03533(5) 0.24378(5) 0.02655(15) Uani 1 1 d . . .
S2 S -0.06675(5) 0.22716(5) 0.29627(4) 0.02429(15) Uani 1 1 d . . .
S3 S 0.09976(6) 0.01035(5) 0.25407(5) 0.02768(16) Uani 1 1 d . . .
S4 S 0.17948(6) 0.27260(5) 0.30088(4) 0.02555(15) Uani 1 1 d . . .
C1 C 0.4031(2) 0.2815(2) 0.30269(17) 0.0278(6) Uani 1 1 d . . .
C2 C 0.2758(2) 0.21983(19) 0.29077(16) 0.0233(6) Uani 1 1 d . . .
C3 C 0.2425(2) 0.1096(2) 0.27200(16) 0.0223(6) Uani 1 1 d . . .
C4 C 0.3478(2) 0.0941(2) 0.27075(17) 0.0258(6) Uani 1 1 d . . .
C5 C -0.3139(2) 0.1459(2) 0.28025(17) 0.0261(6) Uani 1 1 d . . .
C6 C -0.2109(2) 0.12929(19) 0.27629(16) 0.0216(5) Uani 1 1 d . . .
C7 C -0.2462(2) 0.01882(19) 0.25452(16) 0.0211(5) Uani 1 1 d . . .
C8 C -0.3740(2) -0.0412(2) 0.24216(17) 0.0251(6) Uani 1 1 d . . .
O1 O 0.46742(16) 0.38095(14) 0.32113(14) 0.0402(5) Uani 1 1 d . . .
O2 O 0.35700(16) 0.00817(14) 0.25740(13) 0.0342(4) Uani 1 1 d . . .
O3 O -0.32110(16) 0.23217(14) 0.29769(13) 0.0349(5) Uani 1 1 d . . .
O4 O -0.44085(16) -0.14015(14) 0.22143(13) 0.0362(5) Uani 1 1 d . . .
N1 N 0.4410(2) 0.20066(17) 0.28880(15) 0.0329(5) Uani 1 1 d . . .
H1 H 0.5120 0.2146 0.2911 0.040 Uiso 1 1 calc R . .
N2 N -0.40979(19) 0.04020(17) 0.25872(15) 0.0301(5) Uani 1 1 d . . .
H2 H -0.4807 0.0272 0.2561 0.036 Uiso 1 1 calc R . .
N1B N -0.17533(18) 0.20824(16) -0.00758(13) 0.0251(5) Uani 1 1 d . . .
C1B C -0.2481(2) 0.1102(2) 0.02898(17) 0.0305(6) Uani 1 1 d . . .
H1B1 H -0.1938 0.1000 0.0831 0.037 Uiso 1 1 calc R . .
H1B2 H -0.3030 0.1289 0.0472 0.037 Uiso 1 1 calc R . .
C2B C -0.3197(3) 0.0005(2) -0.03661(19) 0.0357(7) Uani 1 1 d . . .
H2B1 H -0.2655 -0.0222 -0.0521 0.043 Uiso 1 1 calc R . .
H2B2 H -0.3724 0.0099 -0.0922 0.043 Uiso 1 1 calc R . .
C3B C -0.3939(3) -0.0893(2) 0.00537(19) 0.0404(7) Uani 1 1 d . . .
H3B1 H -0.3405 -0.0997 0.0600 0.048 Uiso 1 1 calc R . .
H3B2 H -0.4454 -0.0647 0.0230 0.048 Uiso 1 1 calc R . .
C4B C -0.4704(3) -0.1997(2) -0.0590(2) 0.0568(9) Uani 1 1 d . . .
H4B1 H -0.5154 -0.2530 -0.0296 0.085 Uiso 1 1 calc R . .
H4B2 H -0.4197 -0.2255 -0.0755 0.085 Uiso 1 1 calc R . .
H4B3 H -0.5244 -0.1902 -0.1128 0.085 Uiso 1 1 calc R . .
C5B C -0.0841(2) 0.1864(2) -0.03508(17) 0.0304(6) Uani 1 1 d . . .
H5B1 H -0.1269 0.1208 -0.0819 0.036 Uiso 1 1 calc R . .
H5B2 H -0.0448 0.2483 -0.0621 0.036 Uiso 1 1 calc R . .
C6B C 0.0108(3) 0.1699(3) 0.0394(2) 0.0467(8) Uani 1 1 d . . .
H6B1 H -0.0268 0.1064 0.0657 0.056 Uiso 1 1 calc R . .
H6B2 H 0.0546 0.2348 0.0870 0.056 Uiso 1 1 calc R . .
C7B C 0.0980(3) 0.1511(3) 0.0034(2) 0.0487(8) Uani 1 1 d . . .
H7B1 H 0.1538 0.1353 0.0525 0.058 Uiso 1 1 calc R . .
H7B2 H 0.0530 0.0859 -0.0439 0.058 Uiso 1 1 calc R . .
C8B C 0.1682(4) 0.2456(4) -0.0343(3) 0.0997(15) Uiso 1 1 d . . .
H8B1 H 0.2201 0.2264 -0.0552 0.150 Uiso 1 1 calc R . .
H8B2 H 0.2153 0.3104 0.0122 0.150 Uiso 1 1 calc R . .
H8B3 H 0.1143 0.2609 -0.0843 0.150 Uiso 1 1 calc R . .
C9B C -0.2588(2) 0.2278(2) -0.09151(16) 0.0275(6) Uani 1 1 d . . .
H9B1 H -0.3301 0.2197 -0.0803 0.033 Uiso 1 1 calc R . .
H9B2 H -0.2835 0.1704 -0.1421 0.033 Uiso 1 1 calc R . .
C10B C -0.2057(2) 0.3411(2) -0.11971(18) 0.0329(6) Uani 1 1 d . . .
H10A H -0.1891 0.3991 -0.0725 0.040 Uiso 1 1 calc R . .
H10B H -0.1306 0.3530 -0.1261 0.040 Uiso 1 1 calc R . .
C11B C -0.2909(3) 0.3483(2) -0.20902(19) 0.0393(7) Uani 1 1 d . . .
H11A H -0.3705 0.3221 -0.2066 0.047 Uiso 1 1 calc R . .
H11B H -0.2953 0.3003 -0.2582 0.047 Uiso 1 1 calc R . .
C12B C -0.2505(3) 0.4668(2) -0.2285(2) 0.0427(7) Uani 1 1 d . . .
H12A H -0.3066 0.4684 -0.2850 0.064 Uiso 1 1 calc R . .
H12B H -0.1727 0.4923 -0.2326 0.064 Uiso 1 1 calc R . .
H12C H -0.2469 0.5144 -0.1803 0.064 Uiso 1 1 calc R . .
C13B C -0.1090(2) 0.3091(2) 0.06793(17) 0.0297(6) Uani 1 1 d . . .
H13A H -0.0566 0.3701 0.0474 0.036 Uiso 1 1 calc R . .
H13B H -0.0587 0.2920 0.1202 0.036 Uiso 1 1 calc R . .
C14B C -0.1880(2) 0.3480(2) 0.09853(18) 0.0333(6) Uani 1 1 d . . .
H14A H -0.2510 0.3494 0.0457 0.040 Uiso 1 1 calc R . .
H14B H -0.2252 0.2966 0.1340 0.040 Uiso 1 1 calc R . .
C15B C -0.1129(3) 0.4633(2) 0.1556(2) 0.0441(8) Uani 1 1 d . . .
H15A H -0.0438 0.4635 0.2033 0.053 Uiso 1 1 calc R . .
H15B H -0.0840 0.5157 0.1175 0.053 Uiso 1 1 calc R . .
C16B C -0.1822(3) 0.5010(3) 0.1984(2) 0.0600(10) Uani 1 1 d . . .
H16A H -0.1312 0.5741 0.2336 0.090 Uiso 1 1 calc R . .
H16B H -0.2095 0.4504 0.2372 0.090 Uiso 1 1 calc R . .
H16C H -0.2499 0.5025 0.1514 0.090 Uiso 1 1 calc R . .
N1C N 0.26107(18) 0.32467(15) 0.60095(13) 0.0234(5) Uani 1 1 d . . .
C1C C 0.3562(2) 0.3337(2) 0.56267(17) 0.0268(6) Uani 1 1 d . . .
H1C1 H 0.4289 0.3994 0.5964 0.032 Uiso 1 1 calc R . .
H1C2 H 0.3298 0.3446 0.5000 0.032 Uiso 1 1 calc R . .
C2C C 0.3860(3) 0.2347(2) 0.5653(2) 0.0383(7) Uani 1 1 d . . .
H2C1 H 0.4017 0.2164 0.6260 0.046 Uiso 1 1 calc R . .
H2C2 H 0.3178 0.1710 0.5235 0.046 Uiso 1 1 calc R . .
C3C C 0.4941(3) 0.2590(2) 0.5395(2) 0.0402(7) Uani 1 1 d . . .
H3C1 H 0.5633 0.3187 0.5844 0.048 Uiso 1 1 calc R . .
H3C2 H 0.4810 0.2844 0.4813 0.048 Uiso 1 1 calc R . .
C4C C 0.5212(3) 0.1599(3) 0.5327(3) 0.0603(10) Uani 1 1 d . . .
H4C1 H 0.5904 0.1807 0.5161 0.091 Uiso 1 1 calc R . .
H4C2 H 0.4539 0.1009 0.4873 0.091 Uiso 1 1 calc R . .
H4C3 H 0.5365 0.1353 0.5905 0.091 Uiso 1 1 calc R . .
C5C C 0.1440(2) 0.22261(19) 0.54693(17) 0.0265(6) Uani 1 1 d . . .
H5C1 H 0.1306 0.2219 0.4827 0.032 Uiso 1 1 calc R . .
H5C2 H 0.1544 0.1565 0.5625 0.032 Uiso 1 1 calc R . .
C6C C 0.0330(2) 0.2152(2) 0.56166(18) 0.0305(6) Uani 1 1 d . . .
H6C1 H 0.0135 0.2741 0.5373 0.037 Uiso 1 1 calc R . .
H6C2 H 0.0481 0.2251 0.6264 0.037 Uiso 1 1 calc R . .
C7C C -0.0729(2) 0.1025(2) 0.51491(18) 0.0300(6) Uani 1 1 d . . .
H7C1 H -0.0776 0.0865 0.4532 0.036 Uiso 1 1 calc R . .
H7C2 H -0.0594 0.0451 0.5471 0.036 Uiso 1 1 calc R . .
C8C C -0.1903(3) 0.0995(2) 0.5124(2) 0.0448(8) Uani 1 1 d . . .
H8C1 H -0.2539 0.0276 0.4829 0.067 Uiso 1 1 calc R . .
H8C2 H -0.2051 0.1550 0.4793 0.067 Uiso 1 1 calc R . .
H8C3 H -0.1865 0.1142 0.5734 0.067 Uiso 1 1 calc R . .
C9C C 0.2448(2) 0.43154(19) 0.59409(16) 0.0252(6) Uani 1 1 d . . .
H9C1 H 0.1889 0.4285 0.6231 0.030 Uiso 1 1 calc R . .
H9C2 H 0.3211 0.4933 0.6286 0.030 Uiso 1 1 calc R . .
C10C C 0.2001(2) 0.4563(2) 0.49875(17) 0.0312(6) Uani 1 1 d . . .
H10C H 0.2597 0.4693 0.4712 0.037 Uiso 1 1 calc R . .
H10D H 0.1271 0.3930 0.4614 0.037 Uiso 1 1 calc R . .
C11C C 0.1762(3) 0.5580(2) 0.50309(19) 0.0414(7) Uani 1 1 d . . .
H11C H 0.1198 0.5458 0.5337 0.050 Uiso 1 1 calc R . .
H11D H 0.2502 0.6214 0.5387 0.050 Uiso 1 1 calc R . .
C12C C 0.1260(3) 0.5838(3) 0.4094(2) 0.0530(9) Uani 1 1 d . . .
H12D H 0.1124 0.6485 0.4154 0.080 Uiso 1 1 calc R . .
H12E H 0.0518 0.5219 0.3743 0.080 Uiso 1 1 calc R . .
H12F H 0.1822 0.5974 0.3793 0.080 Uiso 1 1 calc R . .
C13C C 0.2973(2) 0.31129(19) 0.70061(16) 0.0252(6) Uani 1 1 d . . .
H13C H 0.2359 0.3107 0.7224 0.030 Uiso 1 1 calc R . .
H13D H 0.2986 0.2394 0.7042 0.030 Uiso 1 1 calc R . .
C14C C 0.4171(2) 0.3988(2) 0.76442(17) 0.0332(6) Uani 1 1 d . . .
H14C H 0.4804 0.3976 0.7459 0.040 Uiso 1 1 calc R . .
H14D H 0.4183 0.4716 0.7609 0.040 Uiso 1 1 calc R . .
C15C C 0.4396(2) 0.3781(2) 0.86138(17) 0.0320(6) Uani 1 1 d . . .
H15C H 0.4344 0.3038 0.8639 0.038 Uiso 1 1 calc R . .
H15D H 0.3777 0.3820 0.8803 0.038 Uiso 1 1 calc R . .
C16C C 0.5613(3) 0.4613(3) 0.9272(2) 0.0482(8) Uani 1 1 d . . .
H16D H 0.5713 0.4451 0.9876 0.072 Uiso 1 1 calc R . .
H16E H 0.5664 0.5349 0.9257 0.072 Uiso 1 1 calc R . .
H16F H 0.6231 0.4564 0.9097 0.072 Uiso 1 1 calc R . .
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
S4 Ni1 S1 178.55(3) . . ?
S4 Ni1 S3 93.71(3) . . ?
S1 Ni1 S3 86.80(3) . . ?
S4 Ni1 S2 85.81(3) . . ?
S1 Ni1 S2 93.70(3) . . ?
S3 Ni1 S2 179.05(3) . . ?
C7 S1 Ni1 100.53(8) . . ?
C6 S2 Ni1 100.24(8) . . ?
C3 S3 Ni1 100.05(8) . . ?
C2 S4 Ni1 100.57(8) . . ?
O1 C1 N1 124.2(3) . . ?
O1 C1 C2 130.2(2) . . ?
N1 C1 C2 105.6(2) . . ?
C3 C2 C1 109.4(2) . . ?
C3 C2 S4 122.62(19) . . ?
C1 C2 S4 127.97(18) . . ?
C2 C3 C4 108.1(2) . . ?
C2 C3 S3 123.04(19) . . ?
C4 C3 S3 128.89(18) . . ?
O2 C4 N1 124.4(2) . . ?
O2 C4 C3 129.4(2) . . ?
N1 C4 C3 106.1(2) . . ?
O3 C5 N2 123.8(2) . . ?
O3 C5 C6 129.8(2) . . ?
N2 C5 C6 106.4(2) . . ?
C7 C6 C5 108.3(2) . . ?
C7 C6 S2 122.82(19) . . ?
C5 C6 S2 128.89(18) . . ?
C6 C7 C8 108.9(2) . . ?
C6 C7 S1 122.71(19) . . ?
C8 C7 S1 128.34(18) . . ?
O4 C8 N2 123.6(2) . . ?
O4 C8 C7 130.5(2) . . ?
N2 C8 C7 105.9(2) . . ?
C4 N1 C1 110.8(2) . . ?
C8 N2 C5 110.5(2) . . ?
C5B N1B C9B 107.82(19) . . ?
C5B N1B C13B 108.77(18) . . ?
C9B N1B C13B 111.48(18) . . ?
C5B N1B C1B 111.50(19) . . ?
C9B N1B C1B 109.53(19) . . ?
C13B N1B C1B 107.77(19) . . ?
C2B C1B N1B 115.6(2) . . ?
C1B C2B C3B 110.9(2) . . ?
C4B C3B C2B 112.8(3) . . ?
C6B C5B N1B 116.4(2) . . ?
C5B C6B C7B 111.2(2) . . ?
C8B C7B C6B 115.4(3) . . ?
N1B C9B C10B 115.2(2) . . ?
C11B C10B C9B 111.3(2) . . ?
C10B C11B C12B 111.7(2) . . ?
N1B C13B C14B 115.5(2) . . ?
C15B C14B C13B 109.8(2) . . ?
C16B C15B C14B 112.5(3) . . ?
C1C N1C C13C 111.85(18) . . ?
C1C N1C C9C 108.09(18) . . ?
C13C N1C C9C 108.23(17) . . ?
C1C N1C C5C 109.23(18) . . ?
C13C N1C C5C 108.07(18) . . ?
C9C N1C C5C 111.40(18) . . ?
N1C C1C C2C 115.6(2) . . ?
C3C C2C C1C 111.4(2) . . ?
C2C C3C C4C 113.6(3) . . ?
C6C C5C N1C 116.10(19) . . ?
C5C C6C C7C 110.6(2) . . ?
C8C C7C C6C 112.2(2) . . ?
C10C C9C N1C 116.50(19) . . ?
C11C C10C C9C 109.9(2) . . ?
C12C C11C C10C 112.3(2) . . ?
C14C C13C N1C 116.3(2) . . ?
C15C C14C C13C 110.8(2) . . ?
C14C C15C C16C 112.5(2) . . ?
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
Ni1 S4 2.2024(9) . ?
Ni1 S1 2.2049(9) . ?
Ni1 S3 2.2116(8) . ?
Ni1 S2 2.2135(7) . ?
S1 C7 1.725(2) . ?
S2 C6 1.726(3) . ?
S3 C3 1.724(3) . ?
S4 C2 1.720(2) . ?
C1 O1 1.218(3) . ?
C1 N1 1.399(3) . ?
C1 C2 1.476(4) . ?
C2 C3 1.353(3) . ?
C3 C4 1.481(3) . ?
C4 O2 1.225(3) . ?
C4 N1 1.398(3) . ?
C5 O3 1.228(3) . ?
C5 N2 1.400(3) . ?
C5 C6 1.473(3) . ?
C6 C7 1.356(3) . ?
C7 C8 1.477(3) . ?
C8 O4 1.219(3) . ?
C8 N2 1.397(3) . ?
N1B C5B 1.522(3) . ?
N1B C9B 1.523(3) . ?
N1B C13B 1.523(3) . ?
N1B C1B 1.527(3) . ?
C1B C2B 1.519(3) . ?
C2B C3B 1.524(4) . ?
C3B C4B 1.519(4) . ?
C5B C6B 1.501(4) . ?
C6B C7B 1.529(4) . ?
C7B C8B 1.496(5) . ?
C9B C10B 1.532(3) . ?
C10B C11B 1.520(4) . ?
C11B C12B 1.526(4) . ?
C13B C14B 1.524(3) . ?
C14B C15B 1.519(4) . ?
C15B C16B 1.513(4) . ?
N1C C1C 1.517(3) . ?
N1C C13C 1.523(3) . ?
N1C C9C 1.527(3) . ?
N1C C5C 1.536(3) . ?
C1C C2C 1.521(3) . ?
C2C C3C 1.511(4) . ?
C3C C4C 1.513(4) . ?
C5C C6C 1.511(4) . ?
C6C C7C 1.532(3) . ?
C7C C8C 1.509(4) . ?
C9C C10C 1.521(3) . ?
C10C C11C 1.519(3) . ?
C11C C12C 1.517(4) . ?
C13C C14C 1.515(3) . ?
C14C C15C 1.513(4) . ?
C15C C16C 1.520(4) . ?
