#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:14:42 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265974 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242464.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_7242464
loop_
_publ_author_name
'Hasuo, Naohiro'
'Takahashi, Kiyonori'
'Hisaki, Ichiro'
'Kokado, Kenta'
'Nakamura, Takayoshi'
_publ_section_title
;
 Molecular motion of halogenated ethylammonium/[18]crown-6 supramolecular
 ions in nickel dithiolate magnetic crystals
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2756
_journal_page_last               2763
_journal_paper_doi               10.1039/D1CE00253H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C6 Ni S10, C12 H24 O6, C2 H8 N'
_chemical_formula_sum            'C20 H32 N Ni O6 S10'
_chemical_formula_weight         761.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-12-31 deposited with the CCDC.	2021-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                87.364(2)
_cell_angle_beta                 68.465(3)
_cell_angle_gamma                80.094(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1765(4)
_cell_length_b                   12.2812(3)
_cell_length_c                   12.6527(4)
_cell_measurement_reflns_used    12974
_cell_measurement_temperature    113
_cell_measurement_theta_max      30.8270
_cell_measurement_theta_min      2.0940
_cell_volume                     1591.12(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      113
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  10.00   0.50    0.06    --    5.18 -99.00   0.00   56
  2  ω    -58.00 -14.00   0.50    0.06    --    5.18 -40.00 -22.00   88
  3  ω     -8.00  18.00   0.50    0.06    --    5.18 -40.00 -22.00   52
  4  ω     -8.00  75.00   0.50    0.06    --    5.18  40.00 130.00  166
  5  ω     53.00  78.00   0.50    0.06    --    5.18  37.00 -90.00   50
  6  ω      1.00  27.00   0.50    0.06    --   -5.03 -99.00 120.00   52
  7  ω     -4.00  28.00   0.50    0.06    --   -5.03 -99.00 -60.00   64
  8  ω    -61.00   4.00   0.50    0.06    --   -5.03 -37.00-120.00  130
  9  ω    -77.00   5.00   0.50    0.06    --   -5.03 -37.00-180.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0558082000
_diffrn_orient_matrix_UB_12      0.0174628000
_diffrn_orient_matrix_UB_13      0.0491349000
_diffrn_orient_matrix_UB_21      -0.0342591000
_diffrn_orient_matrix_UB_22      0.0242594000
_diffrn_orient_matrix_UB_23      -0.0348977000
_diffrn_orient_matrix_UB_31      -0.0223623000
_diffrn_orient_matrix_UB_32      -0.0504492000
_diffrn_orient_matrix_UB_33      -0.0010850000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22773
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.892
_diffrn_reflns_theta_min         2.105
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       block
_exptl_crystal_F_000             790
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.724
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.207
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         7934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0497P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6618
_reflns_number_total             7934
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00253h2.cif
_cod_data_source_block           H113k
_cod_depositor_comments
'Adding full bibliography for 7242434--7242480.cif.'
_cod_database_code               7242464
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         CHNONiS
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.774
_shelx_estimated_absorpt_t_min   0.453
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B), C7(H7A,H7B), C5(H5A,H5B), C8(H8A,H8B), C3(H3A,
 H3B), C11(H11A,H11B), C10(H10A,H10B), C9(H9A,H9B), C4(H4A,H4B), C12(H12A,H12B),
  C14(H14A,H14B), C1(H1D,H1E)
2.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.966
_oxdiff_exptl_absorpt_empirical_full_min 0.632
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.36035(2) 0.11915(2) 0.47174(2) 0.01513(7) Uani 1 1 d . . . . .
S2 S 0.31493(5) 0.06997(4) 0.64615(4) 0.02002(11) Uani 1 1 d . . . . .
S1 S 0.50197(4) 0.21672(3) 0.47688(4) 0.01892(10) Uani 1 1 d . . . . .
S9 S 0.14008(4) -0.03355(3) 0.27199(4) 0.01922(10) Uani 1 1 d . . . . .
S4 S 0.42087(5) 0.12317(4) 0.82332(4) 0.02055(11) Uani 1 1 d . . . . .
S6 S 0.40840(4) 0.16582(4) 0.29584(4) 0.01953(10) Uani 1 1 d . . . . .
S7 S 0.21926(5) 0.02075(3) 0.46674(4) 0.01971(10) Uani 1 1 d . . . . .
S8 S 0.31401(5) 0.09988(4) 0.11542(4) 0.02200(11) Uani 1 1 d . . . . .
S5 S 0.58223(5) 0.24080(4) 0.90694(4) 0.02521(11) Uani 1 1 d . . . . .
S3 S 0.58799(5) 0.26304(4) 0.66989(4) 0.02186(11) Uani 1 1 d . . . . .
S10 S 0.14466(5) -0.01026(4) 0.03502(4) 0.02605(12) Uani 1 1 d . . . . .
O4 O -0.00095(12) 0.69743(10) 0.66812(11) 0.0227(3) Uani 1 1 d . . . . .
O3 O 0.20735(12) 0.72732(9) 0.73360(11) 0.0208(3) Uani 1 1 d . . . . .
O6 O -0.01526(13) 0.34844(9) 0.84314(12) 0.0235(3) Uani 1 1 d . . . . .
O5 O -0.07102(13) 0.48589(10) 0.67683(12) 0.0266(3) Uani 1 1 d . . . . .
O2 O 0.26261(12) 0.58468(10) 0.89374(12) 0.0242(3) Uani 1 1 d . . . . .
O1 O 0.18679(13) 0.37467(10) 0.91897(12) 0.0239(3) Uani 1 1 d . . . . .
N1 N 0.14932(15) 0.50905(11) 0.74088(14) 0.0199(3) Uani 1 1 d . . . . .
H1A H 0.075166 0.516453 0.725167 0.024 Uiso 1 1 calc R U . . .
H1B H 0.168713 0.577107 0.746141 0.024 Uiso 1 1 calc R U . . .
H1C H 0.137130 0.473718 0.807925 0.024 Uiso 1 1 calc R U . . .
C19 C 0.23100(17) 0.03282(13) 0.32770(15) 0.0162(3) Uani 1 1 d . . . . .
C16 C 0.41563(17) 0.13462(13) 0.68706(15) 0.0173(3) Uani 1 1 d . . . . .
C20 C 0.19740(18) 0.01660(13) 0.13544(16) 0.0193(4) Uani 1 1 d . . . . .
C6 C 0.25786(19) 0.76199(14) 0.81237(17) 0.0234(4) Uani 1 1 d . . . . .
H6A H 0.185339 0.791144 0.882899 0.028 Uiso 1 1 calc R U . . .
H6B H 0.309397 0.821469 0.779315 0.028 Uiso 1 1 calc R U . . .
C13 C 0.0499(2) 0.26033(14) 0.88993(18) 0.0266(4) Uani 1 1 d . . . . .
H13A H 0.127573 0.221115 0.828893 0.032 Uiso 1 1 calc R U . . .
H13B H -0.009234 0.206746 0.926249 0.032 Uiso 1 1 calc R U . . .
C15 C 0.49570(17) 0.19933(13) 0.61367(16) 0.0174(3) Uani 1 1 d . . . . .
C7 C 0.12689(19) 0.81674(13) 0.70316(18) 0.0246(4) Uani 1 1 d . . . . .
H7A H 0.176947 0.877429 0.671567 0.030 Uiso 1 1 calc R U . . .
H7B H 0.050719 0.845586 0.771376 0.030 Uiso 1 1 calc R U . . .
C5 C 0.34255(19) 0.66479(14) 0.83859(17) 0.0238(4) Uani 1 1 d . . . . .
H5A H 0.412084 0.632842 0.767580 0.029 Uiso 1 1 calc R U . . .
H5B H 0.384188 0.688021 0.888764 0.029 Uiso 1 1 calc R U . . .
C18 C 0.31163(17) 0.09612(13) 0.25404(15) 0.0169(3) Uani 1 1 d . . . . .
C8 C 0.08149(19) 0.77672(14) 0.61644(17) 0.0229(4) Uani 1 1 d . . . . .
H8A H 0.032882 0.839533 0.589032 0.028 Uiso 1 1 calc R U . . .
H8B H 0.157390 0.742535 0.550634 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2360(2) 0.41774(15) 0.99486(17) 0.0255(4) Uani 1 1 d . . . . .
H3A H 0.279925 0.356278 1.027960 0.031 Uiso 1 1 calc R U . . .
H3B H 0.163235 0.459920 1.057676 0.031 Uiso 1 1 calc R U . . .
C11 C -0.1479(2) 0.40430(15) 0.73400(19) 0.0293(4) Uani 1 1 d . . . . .
H11A H -0.187655 0.377614 0.684053 0.035 Uiso 1 1 calc R U . . .
H11B H -0.219002 0.437148 0.803690 0.035 Uiso 1 1 calc R U . . .
C10 C -0.1495(2) 0.58461(15) 0.6597(2) 0.0302(5) Uani 1 1 d . . . . .
H10A H -0.210318 0.617678 0.733874 0.036 Uiso 1 1 calc R U . . .
H10B H -0.201463 0.567525 0.615775 0.036 Uiso 1 1 calc R U . . .
C17 C 0.53260(17) 0.21043(14) 0.80572(16) 0.0189(4) Uani 1 1 d . . . . .
C9 C -0.0615(2) 0.66435(15) 0.59587(18) 0.0260(4) Uani 1 1 d . . . . .
H9A H 0.005707 0.628554 0.525585 0.031 Uiso 1 1 calc R U . . .
H9B H -0.112681 0.729669 0.574459 0.031 Uiso 1 1 calc R U . . .
C4 C 0.33122(19) 0.49198(15) 0.93058(18) 0.0261(4) Uani 1 1 d . . . . .
H4A H 0.372619 0.516713 0.980216 0.031 Uiso 1 1 calc R U . . .
H4B H 0.400523 0.451519 0.864234 0.031 Uiso 1 1 calc R U . . .
C12 C -0.0632(2) 0.30920(15) 0.76472(19) 0.0298(4) Uani 1 1 d . . . . .
H12A H -0.114445 0.249951 0.799434 0.036 Uiso 1 1 calc R U . . .
H12B H 0.010586 0.278437 0.695667 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0905(2) 0.30762(15) 0.97634(18) 0.0270(4) Uani 1 1 d . . . . .
H14A H 0.014066 0.352753 1.033495 0.032 Uiso 1 1 calc R U . . .
H14B H 0.126849 0.247193 1.016036 0.032 Uiso 1 1 calc R U . . .
C1 C 0.2587(2) 0.44348(16) 0.64842(19) 0.0363(5) Uani 1 1 d . . . . .
H1D H 0.328495 0.412633 0.677297 0.044 Uiso 1 1 calc R U . . .
H1E H 0.227165 0.380713 0.626521 0.044 Uiso 1 1 calc R U . . .
C2 C 0.3139(2) 0.50931(17) 0.5467(2) 0.0386(5) Uani 1 1 d . . . . .
H2A H 0.383621 0.461718 0.487891 0.058 Uiso 1 1 calc R U . . .
H2B H 0.349569 0.569343 0.566929 0.058 Uiso 1 1 calc R U . . .
H2C H 0.245234 0.540556 0.517961 0.058 Uiso 1 1 calc R U . . .
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'
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'
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
S2 Ni1 S1 93.230(18) . . ?
S2 Ni1 S6 178.989(19) . . ?
S2 Ni1 S7 86.639(18) . . ?
S1 Ni1 S6 86.846(18) . . ?
S1 Ni1 S7 179.703(18) . . ?
S6 Ni1 S7 93.281(18) . . ?
C16 S2 Ni1 102.28(6) . . ?
C15 S1 Ni1 102.03(6) . . ?
C20 S9 C19 97.41(8) . . ?
C17 S4 C16 97.44(9) . . ?
C18 S6 Ni1 101.98(6) . . ?
C19 S7 Ni1 101.96(6) . . ?
C20 S8 C18 97.30(8) . . ?
C17 S3 C15 97.79(9) . . ?
C8 O4 C9 112.35(15) . . ?
C6 O3 C7 111.61(13) . . ?
C12 O6 C13 112.02(13) . . ?
C10 O5 C11 111.94(14) . . ?
C4 O2 C5 113.00(13) . . ?
C3 O1 C14 111.83(15) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
S7 C19 S9 122.77(10) . . ?
C18 C19 S9 115.73(13) . . ?
C18 C19 S7 121.50(13) . . ?
S2 C16 S4 122.57(11) . . ?
C15 C16 S2 121.02(14) . . ?
C15 C16 S4 116.40(13) . . ?
S9 C20 S8 113.13(10) . . ?
S10 C20 S9 123.56(11) . . ?
S10 C20 S8 123.31(11) . . ?
O3 C6 H6A 110.0 . . ?
O3 C6 H6B 110.0 . . ?
O3 C6 C5 108.53(14) . . ?
H6A C6 H6B 108.4 . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
O6 C13 H13A 109.9 . . ?
O6 C13 H13B 109.9 . . ?
O6 C13 C14 108.78(14) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
S1 C15 S3 123.21(11) . . ?
C16 C15 S1 121.43(13) . . ?
C16 C15 S3 115.36(14) . . ?
O3 C7 H7A 109.8 . . ?
O3 C7 H7B 109.8 . . ?
O3 C7 C8 109.27(13) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
O2 C5 C6 108.13(14) . . ?
O2 C5 H5A 110.1 . . ?
O2 C5 H5B 110.1 . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
S6 C18 S8 122.37(11) . . ?
C19 C18 S6 121.24(14) . . ?
C19 C18 S8 116.38(13) . . ?
O4 C8 C7 108.42(15) . . ?
O4 C8 H8A 110.0 . . ?
O4 C8 H8B 110.0 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
O1 C3 H3A 109.9 . . ?
O1 C3 H3B 109.9 . . ?
O1 C3 C4 109.08(16) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
O5 C11 H11A 109.7 . . ?
O5 C11 H11B 109.7 . . ?
O5 C11 C12 109.60(16) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
O5 C10 H10A 110.0 . . ?
O5 C10 H10B 110.0 . . ?
O5 C10 C9 108.64(15) . . ?
H10A C10 H10B 108.3 . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
S4 C17 S3 112.98(10) . . ?
S5 C17 S4 123.86(12) . . ?
S5 C17 S3 123.16(11) . . ?
O4 C9 C10 108.01(16) . . ?
O4 C9 H9A 110.1 . . ?
O4 C9 H9B 110.1 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
O2 C4 C3 108.44(15) . . ?
O2 C4 H4A 110.0 . . ?
O2 C4 H4B 110.0 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
O6 C12 C11 108.45(14) . . ?
O6 C12 H12A 110.0 . . ?
O6 C12 H12B 110.0 . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
O1 C14 C13 108.44(16) . . ?
O1 C14 H14A 110.0 . . ?
O1 C14 H14B 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
N1 C1 H1D 109.0 . . ?
N1 C1 H1E 109.0 . . ?
H1D C1 H1E 107.8 . . ?
C2 C1 N1 112.90(16) . . ?
C2 C1 H1D 109.0 . . ?
C2 C1 H1E 109.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
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 S2 2.1571(5) . ?
Ni1 S1 2.1635(5) . ?
Ni1 S6 2.1637(5) . ?
Ni1 S7 2.1649(5) . ?
S2 C16 1.7141(17) . ?
S1 C15 1.7111(18) . ?
S9 C19 1.7486(16) . ?
S9 C20 1.7321(19) . ?
S4 C16 1.7449(18) . ?
S4 C17 1.7297(18) . ?
S6 C18 1.7212(17) . ?
S7 C19 1.7168(18) . ?
S8 C20 1.7324(18) . ?
S8 C18 1.7429(18) . ?
S5 C17 1.6503(18) . ?
S3 C15 1.7464(17) . ?
S3 C17 1.7346(19) . ?
S10 C20 1.6510(18) . ?
O4 C8 1.426(2) . ?
O4 C9 1.429(2) . ?
O3 C6 1.424(2) . ?
O3 C7 1.428(2) . ?
O6 C13 1.428(2) . ?
O6 C12 1.424(2) . ?
O5 C11 1.428(2) . ?
O5 C10 1.427(2) . ?
O2 C5 1.426(2) . ?
O2 C4 1.419(2) . ?
O1 C3 1.428(2) . ?
O1 C14 1.428(2) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C1 1.487(2) . ?
C19 C18 1.357(3) . ?
C16 C15 1.364(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.495(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.500(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.499(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.502(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.503(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.501(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C1 C2 1.477(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S2 C16 S4 -179.70(9) . . . . ?
Ni1 S2 C16 C15 0.97(15) . . . . ?
Ni1 S1 C15 S3 -178.27(9) . . . . ?
Ni1 S1 C15 C16 0.95(15) . . . . ?
Ni1 S6 C18 S8 -177.89(9) . . . . ?
Ni1 S6 C18 C19 0.59(15) . . . . ?
Ni1 S7 C19 S9 178.52(9) . . . . ?
Ni1 S7 C19 C18 -2.10(15) . . . . ?
S2 C16 C15 S1 -1.4(2) . . . . ?
S2 C16 C15 S3 177.90(9) . . . . ?
S9 C19 C18 S6 -179.49(9) . . . . ?
S9 C19 C18 S8 -0.93(19) . . . . ?
S4 C16 C15 S1 179.26(9) . . . . ?
S4 C16 C15 S3 -1.46(19) . . . . ?
S7 C19 C18 S6 1.1(2) . . . . ?
S7 C19 C18 S8 179.65(9) . . . . ?
O3 C6 C5 O2 -63.96(19) . . . . ?
O3 C7 C8 O4 65.24(19) . . . . ?
O6 C13 C14 O1 -66.06(19) . . . . ?
O5 C11 C12 O6 63.7(2) . . . . ?
O5 C10 C9 O4 -66.9(2) . . . . ?
O1 C3 C4 O2 65.12(19) . . . . ?
C19 S9 C20 S8 1.87(11) . . . . ?
C19 S9 C20 S10 -177.13(12) . . . . ?
C16 S4 C17 S5 178.65(12) . . . . ?
C16 S4 C17 S3 -1.48(11) . . . . ?
C20 S9 C19 S7 178.82(11) . . . . ?
C20 S9 C19 C18 -0.59(15) . . . . ?
C20 S8 C18 S6 -179.51(11) . . . . ?
C20 S8 C18 C19 1.95(15) . . . . ?
C6 O3 C7 C8 177.48(16) . . . . ?
C13 O6 C12 C11 171.15(16) . . . . ?
C15 S3 C17 S4 0.86(11) . . . . ?
C15 S3 C17 S5 -179.27(11) . . . . ?
C7 O3 C6 C5 -179.05(15) . . . . ?
C5 O2 C4 C3 175.72(15) . . . . ?
C18 S8 C20 S9 -2.26(11) . . . . ?
C18 S8 C20 S10 176.74(12) . . . . ?
C8 O4 C9 C10 -177.89(14) . . . . ?
C3 O1 C14 C13 -176.64(14) . . . . ?
C11 O5 C10 C9 -178.09(16) . . . . ?
C10 O5 C11 C12 -171.88(16) . . . . ?
C17 S4 C16 S2 -177.56(11) . . . . ?
C17 S4 C16 C15 1.80(15) . . . . ?
C17 S3 C15 S1 179.62(11) . . . . ?
C17 S3 C15 C16 0.36(15) . . . . ?
C9 O4 C8 C7 172.98(14) . . . . ?
C4 O2 C5 C6 -175.44(15) . . . . ?
C12 O6 C13 C14 -176.75(16) . . . . ?
C14 O1 C3 C4 -177.04(14) . . . . ?
