#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:14:42 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265974 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242461.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_7242461
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, C2 H7 Cl N, C12 H24 O6'
_chemical_formula_sum            'C20 H31 Cl N Ni O6 S10'
_chemical_formula_weight         796.22
_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             2020-12-31
_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.	2021-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                91.1450(10)
_cell_angle_beta                 110.6780(10)
_cell_angle_gamma                96.4220(10)
_cell_formula_units_Z            2
_cell_length_a                   11.27840(10)
_cell_length_b                   12.34600(10)
_cell_length_c                   12.86190(10)
_cell_measurement_reflns_used    27000
_cell_measurement_temperature    253
_cell_measurement_theta_max      72.0620
_cell_measurement_theta_min      3.5940
_cell_volume                     1661.63(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      253
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  94.00   0.50    0.50    --    5.00  46.00-150.00  156
  2  ω    -83.00  12.00   0.50    0.50    --    5.00  46.00-150.00  190
  3  ω      3.00  50.00   0.50    0.50    --  -38.00  55.00  55.27   94
  4  ω    -54.00 -28.00   0.50    0.50    --  -38.00  55.00  55.27   52
  5  ω   -101.00 -24.00   0.50    0.50    --  -42.00  53.00 -87.93  154
  6  ω   -128.00 -63.00   0.50    0.50    --  -42.00  55.00-162.12  130
  7  ω     -5.00  46.00   0.50    0.50    --  -42.00  55.00-162.12  102
  8  ω     17.00  46.00   0.50    0.50    --  -42.00  53.00 -87.93   58
  9  ω    -75.00 -38.00   0.50    0.50    --  -50.00  54.00 146.87   74
 10  ω      3.00  38.00   0.50    0.50    --  -50.00  54.00 146.87   70
 11  ω     -4.00  38.00   0.50    0.50    --  -50.00  55.00  32.87   84
 12  ω      2.00  31.00   0.50    0.50    --  -58.00  55.00 -86.41   58
 13  ω     -2.00  31.00   0.50    0.50    --  -58.00  55.00 -12.31   66
 14  ω    -14.00  31.00   0.50    0.50    --  -58.00  55.00-125.47   90
 15  ω      5.00  31.00   0.50    0.50    --  -58.00  55.00 108.94   52
 16  ω      1.00  27.00   0.50    0.50    --  -62.00  54.00-151.82   52
 17  ω      2.00  27.00   0.50    0.50    --  -62.00  55.00  24.85   50
 18  ω    -16.00  23.00   0.50    0.50    --  -66.00  55.00  50.44   78
 19  ω     -4.00  22.00   0.50    0.50    --  -66.00  55.00 170.19   52
 20  ω     -2.00  23.00   0.50    0.50    --  -66.00  55.00  98.10   50
 21  ω    -10.00  23.00   0.50    0.50    --  -66.00  55.00 -23.04   66
 22  ω     -9.00  17.00   0.50    0.50    --  -70.00  55.00  68.85   52
 23  ω     -6.00  19.00   0.50    0.50    --  -70.00  55.00 -44.51   50
 24  ω    -14.00  17.00   0.50    0.50    --  -70.00  55.00-151.04   62
 25  ω    -24.00  19.00   0.50    0.50    --  -70.00  53.00 149.79   86
 26  ω    -13.00  13.00   0.50    0.50    --  -74.00  53.00 -61.99   52
 27  ω    -24.00  11.00   0.50    0.50    --  -78.00  55.00-166.49   70
 28  ω    -15.00  11.00   0.50    0.50    --  -78.00  53.00-123.26   52
 29  ω    -15.00  11.00   0.50    0.50    --  -78.00  52.00 -78.58   52
 30  ω    -23.00  11.00   0.50    0.50    --  -78.00  55.00  13.36   68
 31  ω    -78.00 -33.00   0.50    0.50    --  -86.00  55.00 116.24   90
 32  ω   -135.00   3.00   0.50    0.50    --  -86.00  53.00 151.54  276
 33  ω   -147.00-116.00   0.50    0.50    --  -86.00  55.00 116.24   62
 34  ω    -25.00   3.00   0.50    0.50    --  -86.00  54.00 -88.05   56
 35  ω    -22.00   3.00   0.50    0.50    --  -86.00  55.00 116.24   50
 36  ω    -24.00   1.00   0.50    0.50    --  -86.00  53.00 130.23   50
 37  ω    -51.00  -3.00   0.50    0.50    --  -90.00  54.00  81.26   96
 38  ω   -126.00  -6.00   0.50    0.50    --  -90.00  53.00 -42.65  240
 39  ω    -43.00  -2.00   0.50    0.50    --  -90.00  55.00 174.96   82
 40  ω   -162.00-136.00   0.50    0.50    --  -90.00  55.00 174.96   52
 41  ω    -32.00  -3.00   0.50    0.50    --  -90.00  51.00-131.58   58
 42  ω    -40.00  -8.00   0.50    0.50    --  -94.00  53.00 123.38   64
 43  ω   -137.00 -69.00   0.50    0.50    --  -94.00  53.00 123.38  136
 44  ω    -36.00 -11.00   0.50    0.50    --  -95.40  55.00 -96.49   50
 45  ω   -126.00 -48.00   0.50    0.50    --  -95.40  55.00 -96.49  156
 46  ω   -182.00  -7.00   0.50    0.50    --  -95.40  55.00 -58.37  350
 47  ω   -175.00-149.00   0.50    0.50    --  -95.40  55.00 -96.49   52
 48  ω   -134.00 -37.00   0.50    0.50    --  -95.40  53.00 163.19  194
 49  ω   -132.00  -6.00   0.50    0.50    --  -95.40  55.00  -2.05  252
 50  ω   -176.00-139.00   0.50    0.50    --  -95.40  55.00  -2.05   74
 51  ω    -42.00  -6.00   0.50    0.50    --  -95.40  53.00 -25.68   72
 52  ω   -184.00 -66.00   0.50    0.50    --  -95.40  55.00-150.52  236
 53  ω   -183.00  -7.00   0.50    0.50    --  -95.40  55.00  66.98  352
 54  ω   -160.00  -7.00   0.50    0.50    --  -95.40  55.00-109.45  306
 55  ω    -32.00  -6.00   0.50    0.50    --  -95.40  51.00  21.35   52
 56  ω   -105.00  -6.00   0.50    0.50    --  -95.40  54.00-140.30  198
 57  ω    -38.00  -6.00   0.50    0.50    --  -95.40  55.00   8.88   64
 58  ω   -119.00 -45.00   0.50    0.50    --  -95.40  55.00   8.88  148
 59  ω   -126.00  -6.00   0.50    0.50    --  -95.40  55.00 109.14  240
 60  ω   -175.00-140.00   0.50    0.50    --  -95.40  55.00 109.14   70
 61  ω   -137.00  -6.00   0.50    0.50    --  -95.40  54.00  51.05  262
 62  ω    -59.00 -10.00   0.50    0.50    --  -95.40  55.00-150.52   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0848917000
_diffrn_orient_matrix_UB_12      -0.0642460000
_diffrn_orient_matrix_UB_13      -0.0427911000
_diffrn_orient_matrix_UB_21      0.0999032000
_diffrn_orient_matrix_UB_22      0.0057883000
_diffrn_orient_matrix_UB_23      0.1188742000
_diffrn_orient_matrix_UB_31      -0.0669238000
_diffrn_orient_matrix_UB_32      -0.1080356000
_diffrn_orient_matrix_UB_33      0.0222566000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41385
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.249
_diffrn_reflns_theta_min         3.610
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.153
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.00309(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         6340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0421P)²+0.3530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5825
_reflns_number_total             6340
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00253h3.cif
_cod_data_source_block           253k-f
_cod_depositor_comments
'Adding full bibliography for 7242434--7242480.cif.'
_cod_database_code               7242461
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H31NO6NiS10Cl
_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.
;
_diffrn_oxdiff_digest_frames
;
01abefbb46bbf6e9ace5a09866b9b78568000277976
;
_diffrn_oxdiff_digest_hkl
;
013c9f9f66ccb089a6bf2cad9ff9bffe7760de
;
_reflns_odcompleteness_completeness 98.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H,H) groups
2. Others
 Sof(H20c)=Sof(H20d)=Sof(C19A)=Sof(H19c)=Sof(H19d)=Sof(Cl)=1-FVAR(1)
 Sof(Cl18)=Sof(H20a)=Sof(H20b)=Sof(C19)=Sof(H19a)=Sof(H19b)=FVAR(1)
 Sof(O1A)=Sof(O23A)=Sof(C22A)=Sof(H22c)=Sof(H22d)=Sof(C27A)=Sof(H27c)=
 Sof(H27d)=Sof(C24A)=Sof(H24c)=Sof(H24d)=Sof(C26A)=Sof(H26c)=Sof(H26d)=Sof(C8A)=
 Sof(H8Aa)=Sof(H8Ab)=Sof(O6A)=Sof(C32A)=Sof(H32c)=Sof(H32d)=Sof(C40A)=Sof(H40c)=
 Sof(H40d)=Sof(O28A)=Sof(C4A)=Sof(H4Aa)=Sof(H4Ab)=Sof(C31A)=Sof(H31c)=Sof(H31d)=
 Sof(O2A)=Sof(C30A)=Sof(H30c)=Sof(H30d)=Sof(C37A)=Sof(H37c)=Sof(H37d)=Sof(O3A)=
 Sof(C1A)=Sof(H1Aa)=Sof(H1Ab)=1-FVAR(2)
 Sof(O23)=Sof(C30)=Sof(H30a)=Sof(H30b)=Sof(C32)=Sof(H32a)=Sof(H32b)=Sof(C22)=
 Sof(H22a)=Sof(H22b)=Sof(C37)=Sof(H37a)=Sof(H37b)=Sof(O28)=Sof(C27)=Sof(H27a)=
 Sof(H27b)=Sof(C40)=Sof(H40a)=Sof(H40b)=Sof(C24)=Sof(H24a)=Sof(H24b)=Sof(C31)=
 Sof(H31a)=Sof(H31b)=Sof(C26)=Sof(H26a)=Sof(H26b)=Sof(O1)=Sof(O2)=Sof(O3)=
 Sof(O6)=Sof(C8)=Sof(H8a)=Sof(H8b)=Sof(C4)=Sof(H4a)=Sof(H4b)=Sof(C1)=Sof(H1a)=
 Sof(H1b)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C20(H20a,H20b), C20(H20c,H20d), C30(H30a,H30b), C32(H32a,H32b), C22(H22a,
 H22b), C37(H37a,H37b), C19(H19a,H19b), C27(H27a,H27b), C40(H40a,H40b),
 C24(H24a,H24b), C31(H31a,H31b), C26(H26a,H26b), C19A(H19c,H19d), C8(H8a,H8b),
 C4(H4a,H4b), C1(H1a,H1b), C22A(H22c,H22d), C27A(H27c,H27d), C24A(H24c,H24d),
 C26A(H26c,H26d), C8A(H8Aa,H8Ab), C32A(H32c,H32d), C40A(H40c,H40d), C4A(H4Aa,
 H4Ab), C31A(H31c,H31d), C30A(H30c,H30d), C37A(H37c,H37d), C1A(H1Aa,H1Ab)
3.b Idealised Me refined as rotating group:
 N21(H21a,H21b,H21c)
;
_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 1.736
_oxdiff_exptl_absorpt_empirical_full_min 0.750
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 0.34531(2) 0.88974(2) 0.51228(2) 0.04381(9) Uani 1 1 d . . . . .
S6 S 0.11402(4) 1.02583(4) 0.72071(4) 0.05329(11) Uani 1 1 d . . . . .
S9 S 0.39889(4) 0.84437(4) 0.68249(3) 0.05532(12) Uani 1 1 d . . . . .
S7 S 0.19215(4) 0.97559(4) 0.52322(3) 0.05375(11) Uani 1 1 d . . . . .
S16 S 0.50566(4) 0.81211(4) 0.50707(3) 0.05401(11) Uani 1 1 d . . . . .
S15 S 0.29048(4) 0.92928(4) 0.34008(3) 0.05440(12) Uani 1 1 d . . . . .
S4 S 0.30193(5) 0.90246(4) 0.86549(3) 0.05774(12) Uani 1 1 d . . . . .
S13 S 0.59933(4) 0.77126(4) 0.31784(4) 0.05919(12) Uani 1 1 d . . . . .
S11 S 0.40780(5) 0.88640(4) 0.16631(4) 0.05900(12) Uani 1 1 d . . . . .
S8 S 0.12628(5) 1.00306(4) 0.95396(4) 0.06677(14) Uani 1 1 d . . . . .
S17 S 0.58959(5) 0.78595(5) 0.08512(4) 0.07288(15) Uani 1 1 d . . . . .
Cl18 Cl 0.6638(3) 0.5466(3) 0.4877(2) 0.0939(8) Uani 0.674(5) 1 d . . P A 1
N21 N 0.83464(14) 0.49799(11) 0.74438(11) 0.0520(3) Uani 1 1 d . . . . .
H21A H 0.813444 0.564761 0.729307 0.062 Uiso 1 1 calc GR . . . .
H21B H 0.910605 0.493517 0.739207 0.062 Uiso 1 1 calc GR . . . .
H21C H 0.838265 0.484527 0.813082 0.062 Uiso 1 1 calc GR . . . .
C3 C 0.29763(15) 0.90787(13) 0.72925(13) 0.0461(3) Uani 1 1 d . . . . .
C2 C 0.20872(15) 0.96527(12) 0.66049(13) 0.0447(3) Uani 1 1 d . . . . .
C12 C 0.53498(17) 0.81304(15) 0.18454(14) 0.0550(4) Uani 1 1 d . . . . .
C10 C 0.40316(15) 0.87699(13) 0.29981(13) 0.0470(3) Uani 1 1 d . . . . .
C5 C 0.17822(16) 0.97869(14) 0.85216(14) 0.0510(4) Uani 1 1 d . . . . .
C14 C 0.49509(15) 0.82464(13) 0.37193(13) 0.0470(3) Uani 1 1 d . . . . .
O23 O 0.8534(5) 0.3446(4) 0.9113(3) 0.0679(10) Uani 0.457(4) 1 d . . P B 1
C20 C 0.7373(2) 0.41652(17) 0.66353(17) 0.0717(5) Uani 1 1 d . . . . .
H20A H 0.653855 0.425247 0.665970 0.086 Uiso 0.674(5) 1 calc R . P A 1
H20B H 0.755540 0.343701 0.685477 0.086 Uiso 0.674(5) 1 calc R . P A 1
H20C H 0.776916 0.377522 0.621032 0.086 Uiso 0.326(5) 1 calc R . P A 2
H20D H 0.701954 0.363882 0.703247 0.086 Uiso 0.326(5) 1 calc R . P A 2
C30 C 0.8528(15) 0.7867(9) 0.6816(11) 0.070(4) Uani 0.457(4) 1 d . . P B 1
H30A H 0.783556 0.762611 0.612113 0.084 Uiso 0.457(4) 1 calc R . P B 1
H30B H 0.893082 0.857633 0.672265 0.084 Uiso 0.457(4) 1 calc R . P B 1
C32 C 0.6795(7) 0.7022(6) 0.8643(6) 0.0726(17) Uani 0.457(4) 1 d . . P B 1
H32A H 0.613251 0.749857 0.842158 0.087 Uiso 0.457(4) 1 calc R . P B 1
H32B H 0.743806 0.732063 0.934458 0.087 Uiso 0.457(4) 1 calc R . P B 1
C22 C 0.6876(10) 0.4220(11) 0.9491(9) 0.080(3) Uani 0.457(4) 1 d . . P B 1
H22A H 0.625539 0.379977 0.884450 0.096 Uiso 0.457(4) 1 calc R . P B 1
H22B H 0.648542 0.429764 1.004535 0.096 Uiso 0.457(4) 1 calc R . P B 1
C37 C 1.1002(13) 0.6334(14) 0.6578(12) 0.085(4) Uani 0.457(4) 1 d . . P B 1
H37A H 1.141721 0.633836 0.603356 0.102 Uiso 0.457(4) 1 calc R . P B 1
H37B H 1.163564 0.661189 0.729193 0.102 Uiso 0.457(4) 1 calc R . P B 1
C19 C 0.7334(4) 0.4272(3) 0.5472(3) 0.0772(11) Uani 0.674(5) 1 d . . P A 1
H19A H 0.684017 0.362575 0.501662 0.093 Uiso 0.674(5) 1 calc R . P A 1
H19B H 0.819621 0.431358 0.546748 0.093 Uiso 0.674(5) 1 calc R . P A 1
O28 O 0.7354(4) 0.6955(3) 0.7818(3) 0.0643(10) Uani 0.457(4) 1 d . . P B 1
C27 C 0.9661(12) 0.2947(8) 0.9538(7) 0.081(3) Uani 0.457(4) 1 d . . P B 1
H27A H 0.949655 0.228438 0.988469 0.097 Uiso 0.457(4) 1 calc R . P B 1
H27B H 1.031946 0.343763 1.009790 0.097 Uiso 0.457(4) 1 calc R . P B 1
C40 C 1.1491(7) 0.3964(8) 0.7632(10) 0.089(2) Uani 0.457(4) 1 d . . P B 1
H40A H 1.228298 0.418322 0.825144 0.107 Uiso 0.457(4) 1 calc R . P B 1
H40B H 1.159519 0.328668 0.729743 0.107 Uiso 0.457(4) 1 calc R . P B 1
C24 C 0.8049(8) 0.3635(5) 0.9960(6) 0.0856(18) Uani 0.457(4) 1 d . . P B 1
H24A H 0.869290 0.407935 1.057464 0.103 Uiso 0.457(4) 1 calc R . P B 1
H24B H 0.782387 0.294684 1.023629 0.103 Uiso 0.457(4) 1 calc R . P B 1
C31 C 0.7998(6) 0.7966(4) 0.7735(5) 0.0761(16) Uani 0.457(4) 1 d . . P B 1
H31A H 0.868874 0.819123 0.843507 0.091 Uiso 0.457(4) 1 calc R . P B 1
H31B H 0.741564 0.851427 0.757254 0.091 Uiso 0.457(4) 1 calc R . P B 1
C26 C 1.0095(7) 0.2684(5) 0.8612(5) 0.0806(16) Uani 0.457(4) 1 d . . P B 1
H26A H 1.083229 0.229067 0.888414 0.097 Uiso 0.457(4) 1 calc R . P B 1
H26B H 0.942013 0.222081 0.803811 0.097 Uiso 0.457(4) 1 calc R . P B 1
C19A C 0.6381(6) 0.4694(6) 0.5903(5) 0.070(2) Uani 0.326(5) 1 d . . P A 2
H19C H 0.618666 0.527042 0.631783 0.084 Uiso 0.326(5) 1 calc R . P A 2
H19D H 0.561690 0.417306 0.558452 0.084 Uiso 0.326(5) 1 calc R . P A 2
Cl Cl 0.6825(8) 0.5255(7) 0.4827(5) 0.107(2) Uani 0.326(5) 1 d . . P A 2
O1 O 0.7250(4) 0.5252(4) 0.9190(3) 0.0678(10) Uani 0.457(4) 1 d . . P B 1
O2 O 1.0483(4) 0.5264(4) 0.6657(3) 0.0751(11) Uani 0.457(4) 1 d . . P B 1
O3 O 0.9402(4) 0.7139(3) 0.7056(3) 0.0670(10) Uani 0.457(4) 1 d . . P B 1
O6 O 1.0423(4) 0.3664(4) 0.8160(4) 0.0665(10) Uani 0.457(4) 1 d . . P B 1
C8 C 0.6235(6) 0.5900(6) 0.8777(5) 0.0840(19) Uani 0.457(4) 1 d . . P B 1
H8A H 0.578615 0.593327 0.929324 0.101 Uiso 0.457(4) 1 calc R . P B 1
H8B H 0.563214 0.558075 0.806525 0.101 Uiso 0.457(4) 1 calc R . P B 1
C4 C 1.1434(8) 0.4560(8) 0.7032(6) 0.090(2) Uani 0.457(4) 1 d . . P B 1
H4A H 1.142427 0.416520 0.636845 0.108 Uiso 0.457(4) 1 calc R . P B 1
H4B H 1.224220 0.503158 0.731253 0.108 Uiso 0.457(4) 1 calc R . P B 1
C1 C 0.9945(7) 0.7047(5) 0.6233(7) 0.0815(19) Uani 0.457(4) 1 d . . P B 1
H1A H 1.028338 0.776798 0.610138 0.098 Uiso 0.457(4) 1 calc R . P B 1
H1B H 0.928955 0.673892 0.554193 0.098 Uiso 0.457(4) 1 calc R . P B 1
O1A O 0.7102(4) 0.5842(3) 0.8837(3) 0.0673(8) Uani 0.543(4) 1 d . . P B 2
O23A O 0.7957(4) 0.3803(3) 0.9205(3) 0.0657(8) Uani 0.543(4) 1 d . . P B 2
C22A C 0.6410(6) 0.4963(5) 0.9166(4) 0.0814(13) Uani 0.543(4) 1 d . . P B 2
H22C H 0.580396 0.453947 0.851459 0.098 Uiso 0.543(4) 1 calc R . P B 2
H22D H 0.594245 0.524349 0.959457 0.098 Uiso 0.543(4) 1 calc R . P B 2
C27A C 0.8953(6) 0.3208(4) 0.9830(5) 0.0800(14) Uani 0.543(4) 1 d . . P B 2
H27C H 0.862305 0.265998 1.022259 0.096 Uiso 0.543(4) 1 calc R . P B 2
H27D H 0.962462 0.369888 1.037658 0.096 Uiso 0.543(4) 1 calc R . P B 2
C24A C 0.7370(9) 0.4250(10) 0.9870(7) 0.079(2) Uani 0.543(4) 1 d . . P B 2
H24C H 0.800535 0.468451 1.049771 0.095 Uiso 0.543(4) 1 calc R . P B 2
H24D H 0.693728 0.367162 1.015550 0.095 Uiso 0.543(4) 1 calc R . P B 2
C26A C 0.9479(9) 0.2672(6) 0.9081(7) 0.077(2) Uani 0.543(4) 1 d . . P B 2
H26C H 1.009625 0.220672 0.949886 0.092 Uiso 0.543(4) 1 calc R . P B 2
H26D H 0.879749 0.221969 0.850137 0.092 Uiso 0.543(4) 1 calc R . P B 2
C8A C 0.6336(5) 0.6619(5) 0.8253(5) 0.0674(13) Uani 0.543(4) 1 d . . P B 2
H8AA H 0.585645 0.687815 0.868174 0.081 Uiso 0.543(4) 1 calc R . P B 2
H8AB H 0.573445 0.629071 0.754514 0.081 Uiso 0.543(4) 1 calc R . P B 2
O6A O 1.0079(3) 0.3482(3) 0.8593(4) 0.0691(9) Uani 0.543(4) 1 d . . P B 2
C32A C 0.7182(4) 0.7541(4) 0.8066(4) 0.0666(12) Uani 0.543(4) 1 d . . P B 2
H32C H 0.668437 0.812136 0.773657 0.080 Uiso 0.543(4) 1 calc R . P B 2
H32D H 0.782485 0.782958 0.877160 0.080 Uiso 0.543(4) 1 calc R . P B 2
C40A C 1.0616(5) 0.3034(5) 0.7868(6) 0.0872(17) Uani 0.543(4) 1 d . . P B 2
H40C H 1.136257 0.272202 0.833283 0.105 Uiso 0.543(4) 1 calc R . P B 2
H40D H 1.000408 0.242799 0.743694 0.105 Uiso 0.543(4) 1 calc R . P B 2
O28A O 0.7783(3) 0.7176(2) 0.7344(3) 0.0579(7) Uani 0.543(4) 1 d . . P B 2
C4A C 1.0900(11) 0.3502(8) 0.7296(7) 0.102(2) Uani 0.543(4) 1 d . . P B 2
H4AA H 1.050587 0.308661 0.658458 0.122 Uiso 0.543(4) 1 calc R . P B 2
H4AB H 1.181117 0.347705 0.751243 0.122 Uiso 0.543(4) 1 calc R . P B 2
C31A C 0.8560(13) 0.8050(10) 0.7116(11) 0.077(3) Uani 0.543(4) 1 d . . P B 2
H31C H 0.923363 0.835213 0.779950 0.092 Uiso 0.543(4) 1 calc R . P B 2
H31D H 0.805228 0.862356 0.678624 0.092 Uiso 0.543(4) 1 calc R . P B 2
O2A O 1.0705(4) 0.4720(3) 0.7035(3) 0.0768(9) Uani 0.543(4) 1 d . . P B 2
C30A C 0.9133(5) 0.7609(3) 0.6315(4) 0.0737(12) Uani 0.543(4) 1 d . . P B 2
H30C H 0.845762 0.728432 0.564233 0.088 Uiso 0.543(4) 1 calc R . P B 2
H30D H 0.963729 0.819713 0.611110 0.088 Uiso 0.543(4) 1 calc R . P B 2
C37A C 1.1483(5) 0.5667(6) 0.6893(5) 0.0862(16) Uani 0.543(4) 1 d . . P B 2
H37C H 1.202700 0.545709 0.650469 0.103 Uiso 0.543(4) 1 calc R . P B 2
H37D H 1.202307 0.601474 0.761381 0.103 Uiso 0.543(4) 1 calc R . P B 2
O3A O 0.9921(3) 0.6805(3) 0.6848(3) 0.0663(8) Uani 0.543(4) 1 d . . P B 2
C1A C 1.0608(11) 0.6455(12) 0.6223(10) 0.077(3) Uani 0.543(4) 1 d . . P B 2
H1AA H 1.110916 0.707535 0.606112 0.092 Uiso 0.543(4) 1 calc R . P B 2
H1AB H 1.002774 0.609336 0.552274 0.092 Uiso 0.543(4) 1 calc R . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
S9 Ni1 S7 93.050(17) . . ?
S9 Ni1 S16 86.082(17) . . ?
S9 Ni1 S15 178.03(2) . . ?
S16 Ni1 S7 176.66(2) . . ?
S16 Ni1 S15 93.006(18) . . ?
S15 Ni1 S7 87.958(17) . . ?
C5 S6 C2 97.51(8) . . ?
C3 S9 Ni1 102.30(5) . . ?
C2 S7 Ni1 102.00(5) . . ?
C14 S16 Ni1 102.23(6) . . ?
C10 S15 Ni1 102.31(6) . . ?
C5 S4 C3 97.38(8) . . ?
C12 S13 C14 97.58(8) . . ?
C12 S11 C10 97.38(8) . . ?
H21A N21 H21B 109.5 . . ?
H21A N21 H21C 109.5 . . ?
H21B N21 H21C 109.5 . . ?
C20 N21 H21A 109.5 . . ?
C20 N21 H21B 109.5 . . ?
C20 N21 H21C 109.5 . . ?
S9 C3 S4 122.49(9) . . ?
C2 C3 S9 121.21(12) . . ?
C2 C3 S4 116.31(12) . . ?
S7 C2 S6 123.03(9) . . ?
C3 C2 S6 115.70(12) . . ?
C3 C2 S7 121.27(12) . . ?
S13 C12 S11 113.13(10) . . ?
S17 C12 S13 123.26(11) . . ?
S17 C12 S11 123.61(11) . . ?
S15 C10 S11 123.04(10) . . ?
C14 C10 S15 121.01(12) . . ?
C14 C10 S11 115.95(12) . . ?
S6 C5 S4 113.06(9) . . ?
S8 C5 S6 123.50(10) . . ?
S8 C5 S4 123.44(10) . . ?
S16 C14 S13 122.69(10) . . ?
C10 C14 S16 121.41(12) . . ?
C10 C14 S13 115.90(12) . . ?
C24 O23 C27 110.2(7) . . ?
N21 C20 H20A 109.0 . . ?
N21 C20 H20B 109.0 . . ?
N21 C20 H20C 109.6 . . ?
N21 C20 H20D 109.6 . . ?
N21 C20 C19 112.85(19) . . ?
H20A C20 H20B 107.8 . . ?
H20C C20 H20D 108.2 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C19A C20 N21 110.1(3) . . ?
C19A C20 H20C 109.6 . . ?
C19A C20 H20D 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
O3 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
O3 C30 C31 110.8(8) . . ?
H32A C32 H32B 108.3 . . ?
O28 C32 H32A 110.0 . . ?
O28 C32 H32B 110.0 . . ?
O28 C32 C8 108.7(5) . . ?
C8 C32 H32A 110.0 . . ?
C8 C32 H32B 110.0 . . ?
H22A C22 H22B 108.3 . . ?
C24 C22 H22A 110.0 . . ?
C24 C22 H22B 110.0 . . ?
O1 C22 H22A 110.0 . . ?
O1 C22 H22B 110.0 . . ?
O1 C22 C24 108.6(8) . . ?
H37A C37 H37B 108.3 . . ?
O2 C37 H37A 109.9 . . ?
O2 C37 H37B 109.9 . . ?
O2 C37 C1 109.1(10) . . ?
C1 C37 H37A 109.9 . . ?
C1 C37 H37B 109.9 . . ?
Cl18 C19 H19A 109.2 . . ?
Cl18 C19 H19B 109.2 . . ?
C20 C19 Cl18 112.1(2) . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C31 O28 C32 111.0(6) . . ?
O23 C27 H27A 109.9 . . ?
O23 C27 H27B 109.9 . . ?
O23 C27 C26 108.9(7) . . ?
H27A C27 H27B 108.3 . . ?
C26 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H40A C40 H40B 106.4 . . ?
O6 C40 H40A 106.3 . . ?
O6 C40 H40B 106.3 . . ?
C4 C40 H40A 106.3 . . ?
C4 C40 H40B 106.3 . . ?
C4 C40 O6 124.0(7) . . ?
O23 C24 C22 108.9(7) . . ?
O23 C24 H24A 109.9 . . ?
O23 C24 H24B 109.9 . . ?
C22 C24 H24A 109.9 . . ?
C22 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C30 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
O28 C31 C30 109.1(6) . . ?
O28 C31 H31A 109.9 . . ?
O28 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
O6 C26 C27 109.7(6) . . ?
O6 C26 H26A 109.7 . . ?
O6 C26 H26B 109.7 . . ?
C20 C19A H19C 109.4 . . ?
C20 C19A H19D 109.4 . . ?
C20 C19A Cl 111.1(5) . . ?
H19C C19A H19D 108.0 . . ?
Cl C19A H19C 109.4 . . ?
Cl C19A H19D 109.4 . . ?
C22 O1 C8 114.0(7) . . ?
C37 O2 C4 112.1(7) . . ?
C30 O3 C1 112.5(7) . . ?
C26 O6 C40 130.4(6) . . ?
C32 C8 H8A 110.1 . . ?
C32 C8 H8B 110.1 . . ?
O1 C8 C32 108.2(6) . . ?
O1 C8 H8A 110.1 . . ?
O1 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C40 C4 O2 126.3(8) . . ?
C40 C4 H4A 105.7 . . ?
C40 C4 H4B 105.7 . . ?
O2 C4 H4A 105.7 . . ?
O2 C4 H4B 105.7 . . ?
H4A C4 H4B 106.2 . . ?
C37 C1 H1A 109.4 . . ?
C37 C1 H1B 109.4 . . ?
O3 C1 C37 111.2(9) . . ?
O3 C1 H1A 109.4 . . ?
O3 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C8A O1A C22A 113.7(5) . . ?
C24A O23A C27A 111.7(6) . . ?
O1A C22A H22C 110.1 . . ?
O1A C22A H22D 110.1 . . ?
O1A C22A C24A 107.8(6) . . ?
H22C C22A H22D 108.5 . . ?
C24A C22A H22C 110.1 . . ?
C24A C22A H22D 110.1 . . ?
O23A C27A H27C 109.6 . . ?
O23A C27A H27D 109.6 . . ?
O23A C27A C26A 110.1(5) . . ?
H27C C27A H27D 108.2 . . ?
C26A C27A H27C 109.6 . . ?
C26A C27A H27D 109.6 . . ?
O23A C24A C22A 108.4(6) . . ?
O23A C24A H24C 110.0 . . ?
O23A C24A H24D 110.0 . . ?
C22A C24A H24C 110.0 . . ?
C22A C24A H24D 110.0 . . ?
H24C C24A H24D 108.4 . . ?
C27A C26A H26C 109.8 . . ?
C27A C26A H26D 109.8 . . ?
H26C C26A H26D 108.2 . . ?
O6A C26A C27A 109.5(5) . . ?
O6A C26A H26C 109.8 . . ?
O6A C26A H26D 109.8 . . ?
O1A C8A H8AA 110.0 . . ?
O1A C8A H8AB 110.0 . . ?
O1A C8A C32A 108.3(4) . . ?
H8AA C8A H8AB 108.4 . . ?
C32A C8A H8AA 110.0 . . ?
C32A C8A H8AB 110.0 . . ?
C40A O6A C26A 112.9(5) . . ?
C8A C32A H32C 109.7 . . ?
C8A C32A H32D 109.7 . . ?
H32C C32A H32D 108.2 . . ?
O28A C32A C8A 109.6(4) . . ?
O28A C32A H32C 109.7 . . ?
O28A C32A H32D 109.7 . . ?
O6A C40A H40C 106.7 . . ?
O6A C40A H40D 106.7 . . ?
H40C C40A H40D 106.6 . . ?
C4A C40A O6A 122.6(7) . . ?
C4A C40A H40C 106.7 . . ?
C4A C40A H40D 106.7 . . ?
C31A O28A C32A 110.9(6) . . ?
C40A C4A H4AA 105.4 . . ?
C40A C4A H4AB 105.4 . . ?
C40A C4A O2A 127.6(6) . . ?
H4AA C4A H4AB 106.0 . . ?
O2A C4A H4AA 105.4 . . ?
O2A C4A H4AB 105.4 . . ?
O28A C31A H31C 110.1 . . ?
O28A C31A H31D 110.1 . . ?
O28A C31A C30A 107.9(8) . . ?
H31C C31A H31D 108.4 . . ?
C30A C31A H31C 110.1 . . ?
C30A C31A H31D 110.1 . . ?
C37A O2A C4A 135.6(6) . . ?
C31A C30A H30C 110.0 . . ?
C31A C30A H30D 110.0 . . ?
H30C C30A H30D 108.4 . . ?
O3A C30A C31A 108.5(7) . . ?
O3A C30A H30C 110.0 . . ?
O3A C30A H30D 110.0 . . ?
O2A C37A H37C 110.0 . . ?
O2A C37A H37D 110.0 . . ?
O2A C37A C1A 108.4(7) . . ?
H37C C37A H37D 108.4 . . ?
C1A C37A H37C 110.0 . . ?
C1A C37A H37D 110.0 . . ?
C1A O3A C30A 112.2(7) . . ?
C37A C1A H1AA 110.1 . . ?
C37A C1A H1AB 110.1 . . ?
O3A C1A C37A 108.1(9) . . ?
O3A C1A H1AA 110.1 . . ?
O3A C1A H1AB 110.1 . . ?
H1AA C1A H1AB 108.4 . . ?
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 S9 2.1591(5) . ?
Ni1 S7 2.1685(5) . ?
Ni1 S16 2.1598(5) . ?
Ni1 S15 2.1610(5) . ?
S6 C2 1.7433(16) . ?
S6 C5 1.7292(17) . ?
S9 C3 1.7168(16) . ?
S7 C2 1.7175(16) . ?
S16 C14 1.7112(16) . ?
S15 C10 1.7133(16) . ?
S4 C3 1.7386(16) . ?
S4 C5 1.7301(17) . ?
S13 C12 1.7241(19) . ?
S13 C14 1.7415(16) . ?
S11 C12 1.7303(19) . ?
S11 C10 1.7421(16) . ?
S8 C5 1.6472(16) . ?
S17 C12 1.6468(17) . ?
Cl18 C19 1.805(5) . ?
N21 H21A 0.8900 . ?
N21 H21B 0.8900 . ?
N21 H21C 0.8900 . ?
N21 C20 1.484(2) . ?
C3 C2 1.359(2) . ?
C10 C14 1.359(2) . ?
O23 C27 1.412(13) . ?
O23 C24 1.408(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 C19 1.490(4) . ?
C20 C19A 1.417(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.510(16) . ?
C30 O3 1.367(14) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 O28 1.417(8) . ?
C32 C8 1.496(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C24 1.517(14) . ?
C22 O1 1.403(14) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 O2 1.404(17) . ?
C37 C1 1.506(16) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
O28 C31 1.399(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.482(13) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 O6 1.594(11) . ?
C40 C4 1.067(12) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 O6 1.421(8) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A Cl 1.760(9) . ?
O1 C8 1.423(9) . ?
O2 C4 1.414(11) . ?
O3 C1 1.407(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
O1A C22A 1.424(7) . ?
O1A C8A 1.410(7) . ?
O23A C27A 1.421(7) . ?
O23A C24A 1.392(12) . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?
C22A C24A 1.524(12) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C26A 1.478(11) . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C26A O6A 1.423(10) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C32A 1.481(8) . ?
O6A C40A 1.412(8) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C32A O28A 1.422(6) . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C4A 1.059(10) . ?
O28A C31A 1.415(13) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A O2A 1.570(9) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C31A C30A 1.517(13) . ?
O2A C37A 1.436(8) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A O3A 1.428(6) . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C37A C1A 1.520(12) . ?
O3A C1A 1.391(15) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
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 S9 C3 S4 -178.01(9) . . . . ?
Ni1 S9 C3 C2 2.23(15) . . . . ?
Ni1 S7 C2 S6 177.01(9) . . . . ?
Ni1 S7 C2 C3 -3.34(15) . . . . ?
Ni1 S16 C14 S13 -177.78(9) . . . . ?
Ni1 S16 C14 C10 1.85(15) . . . . ?
Ni1 S15 C10 S11 -179.27(9) . . . . ?
Ni1 S15 C10 C14 0.97(15) . . . . ?
S9 C3 C2 S6 -179.52(9) . . . . ?
S9 C3 C2 S7 0.8(2) . . . . ?
S15 C10 C14 S16 -2.0(2) . . . . ?
S15 C10 C14 S13 177.64(9) . . . . ?
S4 C3 C2 S6 0.70(18) . . . . ?
S4 C3 C2 S7 -178.97(9) . . . . ?
S11 C10 C14 S16 178.21(9) . . . . ?
S11 C10 C14 S13 -2.15(18) . . . . ?
N21 C20 C19 Cl18 -72.4(3) . . . . ?
N21 C20 C19A Cl 81.1(5) . . . . ?
C3 S4 C5 S6 -1.70(11) . . . . ?
C3 S4 C5 S8 177.87(12) . . . . ?
C2 S6 C5 S4 2.00(11) . . . . ?
C2 S6 C5 S8 -177.57(12) . . . . ?
C12 S13 C14 S16 -179.87(11) . . . . ?
C12 S13 C14 C10 0.49(15) . . . . ?
C12 S11 C10 S15 -177.11(11) . . . . ?
C12 S11 C10 C14 2.66(15) . . . . ?
C10 S11 C12 S13 -2.23(11) . . . . ?
C10 S11 C12 S17 177.92(12) . . . . ?
C5 S6 C2 S7 178.02(11) . . . . ?
C5 S6 C2 C3 -1.65(15) . . . . ?
C5 S4 C3 S9 -179.16(11) . . . . ?
C5 S4 C3 C2 0.62(15) . . . . ?
C14 S13 C12 S11 1.32(11) . . . . ?
C14 S13 C12 S17 -178.84(12) . . . . ?
O23 C27 C26 O6 63.7(8) . . . . ?
C30 O3 C1 C37 173.9(9) . . . . ?
C32 O28 C31 C30 -177.6(7) . . . . ?
C22 O1 C8 C32 172.1(6) . . . . ?
C37 O2 C4 C40 137.0(12) . . . . ?
O28 C32 C8 O1 64.4(6) . . . . ?
C27 O23 C24 C22 177.3(7) . . . . ?
C27 C26 O6 C40 146.7(8) . . . . ?
C24 O23 C27 C26 175.9(6) . . . . ?
C24 C22 O1 C8 -177.7(6) . . . . ?
C31 C30 O3 C1 -178.3(7) . . . . ?
O1 C22 C24 O23 -64.8(8) . . . . ?
O2 C37 C1 O3 65.0(11) . . . . ?
O3 C30 C31 O28 -62.6(11) . . . . ?
O6 C40 C4 O2 5.9(16) . . . . ?
C8 C32 O28 C31 -174.4(5) . . . . ?
C4 C40 O6 C26 153.8(9) . . . . ?
C1 C37 O2 C4 -177.1(8) . . . . ?
O1A C22A C24A O23A -63.9(7) . . . . ?
O1A C8A C32A O28A 65.5(5) . . . . ?
O23A C27A C26A O6A 65.3(6) . . . . ?
C22A O1A C8A C32A 174.1(4) . . . . ?
C27A O23A C24A C22A 174.5(5) . . . . ?
C27A C26A O6A C40A 179.6(5) . . . . ?
C24A O23A C27A C26A 175.3(6) . . . . ?
C26A O6A C40A C4A 165.1(10) . . . . ?
C8A O1A C22A C24A -175.1(5) . . . . ?
C8A C32A O28A C31A 177.7(7) . . . . ?
O6A C40A C4A O2A -5.5(17) . . . . ?
C32A O28A C31A C30A -178.1(6) . . . . ?
C40A C4A O2A C37A 135.2(11) . . . . ?
O28A C31A C30A O3A -62.5(9) . . . . ?
C4A O2A C37A C1A 158.0(8) . . . . ?
C31A C30A O3A C1A -172.6(8) . . . . ?
O2A C37A C1A O3A 64.5(9) . . . . ?
C30A O3A C1A C37A 176.1(6) . . . . ?
