#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:14:42 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265974 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242455.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_7242455
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             2020-11-25
_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                91.8320(10)
_cell_angle_beta                 111.4310(10)
_cell_angle_gamma                96.2430(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2452(2)
_cell_length_b                   12.3442(2)
_cell_length_c                   12.8113(2)
_cell_measurement_reflns_used    29080
_cell_measurement_temperature    173
_cell_measurement_theta_max      72.0580
_cell_measurement_theta_min      3.6060
_cell_volume                     1640.65(5)
_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 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00   0.00   0.50    0.50    --  -18.00  54.00 173.51  212
  2  ω     11.00  71.00   0.50    0.50    --  -18.00  54.00 173.51  120
  3  ω     16.00  55.00   0.50    0.50    --  -34.00  54.00 -62.82   78
  4  ω    -90.00 -52.00   0.50    0.50    --  -42.00  54.00  61.65   76
  5  ω     18.00  44.00   0.50    0.50    --  -42.00  54.00  61.65   52
  6  ω    -71.00 -12.00   0.50    0.50    --  -42.00  55.00 113.27  118
  7  ω   -126.00 -77.00   0.50    0.50    --  -42.00  55.00 113.27   98
  8  ω      1.00  46.00   0.50    0.50    --  -42.00  55.00 113.27   90
  9  ω     19.00  45.00   0.50    0.50    --  -42.00  55.00-168.97   52
 10  ω     11.00  40.00   0.50    0.50    --  -46.00  55.00 -92.15   58
 11  ω    -57.00 -30.00   0.50    0.50    --  -46.00  55.00 -92.15   54
 12  ω    -90.00 -63.00   0.50    0.50    --  -46.00  55.00 -92.15   54
 13  ω     -1.00  29.00   0.50    0.50    --  -58.00  55.00  -7.06   60
 14  ω    -94.00 -68.00   0.50    0.50    --  -58.00  55.00  -7.06   52
 15  ω    -14.00  30.00   0.50    0.50    --  -58.00  52.00-103.43   88
 16  ω     -5.00  30.00   0.50    0.50    --  -58.00  55.00  72.15   70
 17  ω     -3.00  27.00   0.50    0.50    --  -62.00  54.00-173.21   60
 18  ω     -8.00  27.00   0.50    0.50    --  -62.00  55.00  49.22   70
 19  ω     -4.00  27.00   0.50    0.50    --  -62.00  54.00  19.35   62
 20  ω     -9.00  26.00   0.50    0.50    --  -62.00  55.00 175.69   70
 21  ω     -2.00  27.00   0.50    0.50    --  -62.00  55.00 -31.81   58
 22  ω     -9.00  22.00   0.50    0.50    --  -66.00  54.00 136.19   62
 23  ω    -38.00  18.00   0.50    0.50    --  -70.00  55.00 -53.49  112
 24  ω    -15.00  19.00   0.50    0.50    --  -70.00  55.00 -97.79   68
 25  ω     -9.00  19.00   0.50    0.50    --  -70.00  55.00 163.61   56
 26  ω    -12.00  19.00   0.50    0.50    --  -70.00  55.00 115.56   62
 27  ω    -12.00  14.00   0.50    0.50    --  -74.00  55.00   1.40   52
 28  ω    -99.00  15.00   0.50    0.50    --  -74.00  55.00-118.39  228
 29  ω    -14.00  11.00   0.50    0.50    --  -78.00  55.00 104.38   50
 30  ω    -26.00   5.00   0.50    0.50    --  -82.00  51.00 -64.52   62
 31  ω    -44.00   3.00   0.50    0.50    --  -86.00  53.00 154.54   94
 32  ω    -91.00 -65.00   0.50    0.50    --  -86.00  53.00 154.54   52
 33  ω    -24.00   1.00   0.50    0.50    --  -86.00  53.00  41.86   50
 34  ω    -24.00   2.00   0.50    0.50    --  -86.00  54.00 -10.03   52
 35  ω    -28.00   3.00   0.50    0.50    --  -86.00  54.00  82.53   62
 36  ω   -173.00 -40.00   0.50    0.50    --  -86.00  54.00  82.53  266
 37  ω   -137.00  -1.00   0.50    0.50    --  -90.00  54.00-179.33  272
 38  ω    -37.00  -1.00   0.50    0.50    --  -90.00  52.00-110.37   72
 39  ω   -144.00  -4.00   0.50    0.50    --  -90.00  55.00 133.70  280
 40  ω    -87.00  -5.00   0.50    0.50    --  -94.00  49.00-159.14  164
 41  ω    -92.00 -62.00   0.50    0.50    --  -95.40  55.00-116.86   60
 42  ω   -117.00  -8.00   0.50    0.50    --  -95.40  55.00 -14.52  218
 43  ω   -164.00-138.00   0.50    0.50    --  -95.40  55.00 -14.52   52
 44  ω   -131.00-101.00   0.50    0.50    --  -95.40  55.00-116.86   60
 45  ω    -68.00  -8.00   0.50    0.50    --  -95.40  55.00 159.09  120
 46  ω   -101.00 -73.00   0.50    0.50    --  -95.40  55.00 159.09   56
 47  ω    -98.00  -6.00   0.50    0.50    --  -95.40  53.00  19.94  184
 48  ω   -115.00 -13.00   0.50    0.50    --  -95.40  55.00 114.58  204
 49  ω   -180.00  -7.00   0.50    0.50    --  -95.40  55.00 -79.54  346
 50  ω   -165.00-134.00   0.50    0.50    --  -95.40  55.00 114.58   62
 51  ω   -179.00-138.00   0.50    0.50    --  -95.40  55.00 159.09   82
 52  ω   -183.00  -6.00   0.50    0.50    --  -95.40  55.00-134.94  354
 53  ω   -161.00  -7.00   0.50    0.50    --  -95.40  55.00 -66.26  308
 54  ω   -105.00  -6.00   0.50    0.50    --  -95.40  55.00  72.31  198
 55  ω    -31.00  -6.00   0.50    0.50    --  -95.40  53.00  35.64   50
 56  ω   -184.00-146.00   0.50    0.50    --  -95.40  55.00  72.31   76
 57  ω   -128.00 -41.00   0.50    0.50    --  -95.40  53.00  35.64  174
 58  ω   -137.00  -7.00   0.50    0.50    --  -95.40  54.00 -29.55  260
 59  ω    -59.00  -6.00   0.50    0.50    --  -95.40  55.00-116.86  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0782058000
_diffrn_orient_matrix_UB_12      -0.0641238000
_diffrn_orient_matrix_UB_13      -0.0513367000
_diffrn_orient_matrix_UB_21      0.1048803000
_diffrn_orient_matrix_UB_22      -0.0015381000
_diffrn_orient_matrix_UB_23      0.1177421000
_diffrn_orient_matrix_UB_31      -0.0700921000
_diffrn_orient_matrix_UB_32      -0.1083629000
_diffrn_orient_matrix_UB_33      0.0170393000
_diffrn_radiation_collimation    0.3
_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  0.0930
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39675
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.485
_diffrn_reflns_theta_min         3.613
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    7.865
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53799
_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    1.612
_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          0.157
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         6266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0662P)²+0.4591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5869
_reflns_number_total             6266
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00253h3.cif
_cod_data_source_block           173k-f
_cod_depositor_comments
'Adding full bibliography for 7242434--7242480.cif.'
_cod_database_code               7242455
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         CHNONiSCl
_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   0.371
_shelx_estimated_absorpt_t_min   0.208
_reflns_odcompleteness_completeness 98.67
_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(Cl1A)=Sof(H1BC)=Sof(H1BD)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(Cl1)=FVAR(1)
 Sof(H3BC)=Sof(H3BD)=Sof(O5A)=Sof(O4A)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(H11C)=Sof(H11D)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(O3A)=
 Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C6A)=Sof(H6AA)=
 Sof(H6AB)=Sof(O6A)=Sof(O2A)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(O1A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=1-
 FVAR(2)
 Sof(O4)=Sof(O1)=Sof(O3)=Sof(O6)=Sof(H3AA)=Sof(H3AB)=Sof(O5)=Sof(O2)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H11A)=Sof(H11B)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1BC,H1BD), C1(H1AA,H1AB), C3(H3AA,H3AB), C3(H3BC,H3BD), C9(H9A,H9B),
 C5(H5A,H5B), C13(H13A,H13B), C14(H14A,H14B), C4(H4A,H4B), C7(H7A,H7B), C2(H2A,
 H2B), C12(H12A,H12B), C6(H6A,H6B), C2A(H2AA,H2AB), C8(H8A,H8B), C10(H10A,H10B),
  C10A(H10C,H10D), C9A(H9AA,H9AB), C11(H11A,H11B), C11(H11C,H11D), C8A(H8AA,
 H8AB), C12A(H12C,H12D), C13A(H13C,H13D), C6A(H6AA,H6AB), C14A(H14C,H14D),
 C4A(H4AA,H4AB), C5A(H5AA,H5AB), C7A(H7AA,H7AB)
3.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_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 1.496
_oxdiff_exptl_absorpt_empirical_full_min 0.759
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 0.84528(3) 0.89037(2) 0.51225(2) 0.03103(11) Uani 1 1 d . . . . .
S6 S 0.69180(5) 0.97708(4) 0.52277(4) 0.03901(13) Uani 1 1 d . . . . .
S2 S 1.00588(4) 0.81153(4) 0.50750(4) 0.03755(13) Uani 1 1 d . . . . .
S1 S 0.79317(5) 0.93387(4) 0.34059(4) 0.03866(13) Uani 1 1 d . . . . .
S7 S 0.89779(5) 0.84288(4) 0.68247(4) 0.03802(13) Uani 1 1 d . . . . .
S8 S 0.61356(4) 1.02728(4) 0.72123(4) 0.03814(13) Uani 1 1 d . . . . .
S9 S 0.80138(5) 0.90157(4) 0.86663(4) 0.03941(13) Uani 1 1 d . . . . .
S4 S 1.10013(5) 0.77093(4) 0.31783(4) 0.04284(13) Uani 1 1 d . . . . .
S3 S 0.91040(5) 0.89057(4) 0.16619(4) 0.04138(13) Uani 1 1 d . . . . .
S10 S 0.62575(5) 1.00341(4) 0.95546(4) 0.04701(14) Uani 1 1 d . . . . .
S5 S 1.09113(5) 0.78769(5) 0.08421(4) 0.05219(15) Uani 1 1 d . . . . .
Cl1A Cl 0.8067(7) 0.4725(6) 0.5123(4) 0.0661(16) Uani 0.220(6) 1 d . . P A 2
N1 N 0.66686(15) 0.50258(12) 0.25506(12) 0.0357(3) Uani 1 1 d . . . . .
H1A H 0.663305 0.517381 0.184927 0.043 Uiso 1 1 calc R U . . .
H1B H 0.588226 0.505787 0.259202 0.043 Uiso 1 1 calc R U . . .
H1C H 0.689598 0.434477 0.269383 0.043 Uiso 1 1 calc R U . . .
C18 C 0.70829(17) 0.96592(14) 0.66080(15) 0.0321(4) Uani 1 1 d . . . . .
C19 C 0.79685(17) 0.90740(14) 0.72953(14) 0.0324(4) Uani 1 1 d . . . . .
C15 C 0.90529(18) 0.88018(15) 0.30017(15) 0.0342(4) Uani 1 1 d . . . . .
C17 C 1.03671(19) 0.81517(17) 0.18418(16) 0.0395(4) Uani 1 1 d . . . . .
C20 C 0.67769(18) 0.97918(15) 0.85333(15) 0.0364(4) Uani 1 1 d . . . . .
C16 C 0.99631(17) 0.82582(15) 0.37223(15) 0.0342(4) Uani 1 1 d . . . . .
O4 O 0.7107(3) 0.6179(3) 0.0808(3) 0.0445(7) Uani 0.506(3) 1 d . . P B 1
O1 O 0.5027(3) 0.3219(3) 0.3102(3) 0.0472(8) Uani 0.506(3) 1 d . . P B 1
O3 O 0.4952(3) 0.6538(3) 0.1359(3) 0.0479(8) Uani 0.506(3) 1 d . . P B 1
O6 O 0.7200(3) 0.2824(2) 0.2650(3) 0.0409(7) Uani 0.506(3) 1 d . . P B 1
C1 C 0.7639(2) 0.58434(18) 0.33938(17) 0.0495(5) Uani 1 1 d . . . . .
H1BC H 0.797647 0.640879 0.300619 0.059 Uiso 0.220(6) 1 calc R U P A 2
H1BD H 0.723253 0.620675 0.385286 0.059 Uiso 0.220(6) 1 calc R U P A 2
H1AA H 0.743402 0.658619 0.318871 0.059 Uiso 0.780(6) 1 calc R U P A 1
H1AB H 0.849930 0.577634 0.337251 0.059 Uiso 0.780(6) 1 calc R U P A 1
C3 C 0.6457(3) 0.2038(2) 0.3019(3) 0.0668(7) Uani 1 1 d . . . . .
H3AA H 0.582069 0.160028 0.234806 0.080 Uiso 0.506(3) 1 calc R U P B 1
H3AB H 0.703821 0.153581 0.347073 0.080 Uiso 0.506(3) 1 calc R U P B 1
H3BC H 0.715299 0.215664 0.377315 0.080 Uiso 0.494(3) 1 calc R U P B 2
H3BD H 0.597026 0.130804 0.297185 0.080 Uiso 0.494(3) 1 calc R U P B 2
O5 O 0.7932(3) 0.4139(3) 0.1167(3) 0.0448(7) Uani 0.506(3) 1 d . . P B 1
O2 O 0.4280(4) 0.5317(3) 0.2906(3) 0.0512(8) Uani 0.506(3) 1 d . . P B 1
C9 C 0.5586(8) 0.7337(6) 0.0906(6) 0.0528(18) Uani 0.506(3) 1 d . . P B 1
H9A H 0.629129 0.778678 0.152317 0.063 Uiso 0.506(3) 1 calc R U P B 1
H9B H 0.497008 0.782590 0.047593 0.063 Uiso 0.506(3) 1 calc R U P B 1
C5 C 0.4354(9) 0.3614(13) 0.3706(10) 0.050(2) Uani 0.506(3) 1 d . . P B 1
H5A H 0.496408 0.399596 0.442417 0.060 Uiso 0.506(3) 1 calc R U P B 1
H5B H 0.383471 0.299840 0.388337 0.060 Uiso 0.506(3) 1 calc R U P B 1
C13 C 0.8212(6) 0.3015(5) 0.1339(5) 0.0544(13) Uani 0.506(3) 1 d . . P B 1
H13A H 0.788810 0.261639 0.058584 0.065 Uiso 0.506(3) 1 calc R U P B 1
H13B H 0.916111 0.304310 0.163661 0.065 Uiso 0.506(3) 1 calc R U P B 1
C14 C 0.7818(4) 0.2440(4) 0.1943(4) 0.0457(11) Uani 0.506(3) 1 d . . P B 1
H14A H 0.856804 0.211044 0.243903 0.055 Uiso 0.506(3) 1 calc R U P B 1
H14B H 0.721173 0.183128 0.144061 0.055 Uiso 0.506(3) 1 calc R U P B 1
C4 C 0.5809(5) 0.2418(4) 0.3642(4) 0.0537(12) Uani 0.506(3) 1 d . . P B 1
H4A H 0.643857 0.273972 0.438081 0.064 Uiso 0.506(3) 1 calc R U P B 1
H4B H 0.526016 0.179908 0.377684 0.064 Uiso 0.506(3) 1 calc R U P B 1
C7 C 0.3532(6) 0.6127(5) 0.2308(6) 0.0605(14) Uani 0.506(3) 1 d . . P B 1
H7A H 0.309465 0.644608 0.276712 0.073 Uiso 0.506(3) 1 calc R U P B 1
H7B H 0.286426 0.578662 0.159556 0.073 Uiso 0.506(3) 1 calc R U P B 1
C2 C 0.7687(3) 0.5708(2) 0.4571(2) 0.0544(9) Uani 0.780(6) 1 d . . P A 1
H2A H 0.680058 0.564224 0.456776 0.065 Uiso 0.780(6) 1 calc R U P A 1
H2B H 0.818290 0.636796 0.506006 0.065 Uiso 0.780(6) 1 calc R U P A 1
C12 C 0.8653(5) 0.5004(4) 0.0867(4) 0.0547(12) Uani 0.506(3) 1 d . . P B 1
H12A H 0.935386 0.535503 0.155568 0.066 Uiso 0.506(3) 1 calc R U P B 1
H12B H 0.905397 0.469952 0.037094 0.066 Uiso 0.506(3) 1 calc R U P B 1
C6 C 0.3484(5) 0.4389(5) 0.3038(4) 0.0584(13) Uani 0.506(3) 1 d . . P B 1
H6A H 0.291773 0.403044 0.229313 0.070 Uiso 0.506(3) 1 calc R U P B 1
H6B H 0.293598 0.461831 0.343698 0.070 Uiso 0.506(3) 1 calc R U P B 1
C2A C 0.8647(9) 0.5321(9) 0.4087(8) 0.051(3) Uani 0.220(6) 1 d . . P A 2
H2AA H 0.942997 0.585241 0.445940 0.062 Uiso 0.220(6) 1 calc R U P A 2
H2AB H 0.885171 0.474649 0.364680 0.062 Uiso 0.220(6) 1 calc R U P A 2
C8 C 0.4398(5) 0.7004(5) 0.2065(5) 0.0577(13) Uani 0.506(3) 1 d . . P B 1
H8A H 0.389879 0.758836 0.168976 0.069 Uiso 0.506(3) 1 calc R U P B 1
H8B H 0.508295 0.732928 0.277529 0.069 Uiso 0.506(3) 1 calc R U P B 1
C10 C 0.6118(5) 0.6795(4) 0.0157(5) 0.0552(12) Uani 0.506(3) 1 d . . P B 1
H10A H 0.542358 0.630252 -0.042687 0.066 Uiso 0.506(3) 1 calc R U P B 1
H10B H 0.648016 0.735155 -0.022283 0.066 Uiso 0.506(3) 1 calc R U P B 1
O5A O 0.7757(3) 0.4783(3) 0.0801(3) 0.0450(8) Uani 0.494(3) 1 d . . P B 2
O4A O 0.6462(4) 0.6583(3) 0.0906(3) 0.0476(8) Uani 0.494(3) 1 d . . P B 2
C10A C 0.6969(6) 0.6386(4) 0.0061(5) 0.0571(13) Uani 0.494(3) 1 d . . P B 2
H10C H 0.625872 0.603039 -0.061920 0.068 Uiso 0.494(3) 1 calc R U P B 2
H10D H 0.728487 0.709895 -0.013999 0.068 Uiso 0.494(3) 1 calc R U P B 2
C9A C 0.5309(9) 0.7064(7) 0.0486(6) 0.0564(19) Uani 0.494(3) 1 d . . P B 2
H9AA H 0.463100 0.655081 -0.008883 0.068 Uiso 0.494(3) 1 calc R U P B 2
H9AB H 0.545441 0.773794 0.012790 0.068 Uiso 0.494(3) 1 calc R U P B 2
C11 C 0.7924(4) 0.5767(2) 0.0336(3) 0.0892(11) Uani 1 1 d . . . . .
H11A H 0.738638 0.545304 -0.043572 0.107 Uiso 0.506(3) 1 calc R U P B 1
H11B H 0.851186 0.639260 0.026393 0.107 Uiso 0.506(3) 1 calc R U P B 1
H11C H 0.870547 0.621240 0.087594 0.107 Uiso 0.494(3) 1 calc R U P B 2
H11D H 0.809985 0.559866 -0.035072 0.107 Uiso 0.494(3) 1 calc R U P B 2
C8A C 0.4882(5) 0.7332(4) 0.1428(5) 0.0571(13) Uani 0.494(3) 1 d . . P B 2
H8AA H 0.557681 0.781290 0.202417 0.069 Uiso 0.494(3) 1 calc R U P B 2
H8AB H 0.411411 0.772116 0.115037 0.069 Uiso 0.494(3) 1 calc R U P B 2
O3A O 0.4580(3) 0.6339(3) 0.1870(3) 0.0450(8) Uani 0.494(3) 1 d . . P B 2
C12A C 0.8779(6) 0.4129(5) 0.1229(4) 0.0552(13) Uani 0.494(3) 1 d . . P B 2
H12C H 0.893462 0.382299 0.057360 0.066 Uiso 0.494(3) 1 calc R U P B 2
H12D H 0.956165 0.463271 0.167703 0.066 Uiso 0.494(3) 1 calc R U P B 2
C13A C 0.8712(5) 0.3378(5) 0.1798(5) 0.0477(12) Uani 0.494(3) 1 d . . P B 2
H13C H 0.949735 0.351385 0.248967 0.057 Uiso 0.494(3) 1 calc R U P B 2
H13D H 0.880337 0.271978 0.138628 0.057 Uiso 0.494(3) 1 calc R U P B 2
C6A C 0.3592(6) 0.5458(5) 0.3016(4) 0.0573(13) Uani 0.494(3) 1 d . . P B 2
H6AA H 0.325694 0.557535 0.362073 0.069 Uiso 0.494(3) 1 calc R U P B 2
H6AB H 0.286416 0.512745 0.233503 0.069 Uiso 0.494(3) 1 calc R U P B 2
O6A O 0.7663(3) 0.3059(3) 0.2169(3) 0.0454(8) Uani 0.494(3) 1 d . . P B 2
O2A O 0.4550(3) 0.4735(3) 0.3357(3) 0.0491(8) Uani 0.494(3) 1 d . . P B 2
C14A C 0.7005(5) 0.2034(3) 0.2229(4) 0.0501(11) Uani 0.494(3) 1 d . . P B 2
H14C H 0.632271 0.180284 0.148459 0.060 Uiso 0.494(3) 1 calc R U P B 2
H14D H 0.761817 0.148672 0.240078 0.060 Uiso 0.494(3) 1 calc R U P B 2
C4A C 0.5075(5) 0.2937(4) 0.3766(5) 0.0527(13) Uani 0.494(3) 1 d . . P B 2
H4AA H 0.575566 0.326733 0.447637 0.063 Uiso 0.494(3) 1 calc R U P B 2
H4AB H 0.474863 0.219810 0.390135 0.063 Uiso 0.494(3) 1 calc R U P B 2
C5A C 0.3973(11) 0.3642(12) 0.3406(11) 0.056(3) Uani 0.494(3) 1 d . . P B 2
H5AA H 0.332415 0.336080 0.265971 0.067 Uiso 0.494(3) 1 calc R U P B 2
H5AB H 0.354477 0.363877 0.395749 0.067 Uiso 0.494(3) 1 calc R U P B 2
O1A O 0.5600(3) 0.2854(3) 0.2919(3) 0.0454(8) Uani 0.494(3) 1 d . . P B 2
C7A C 0.4156(7) 0.6534(5) 0.2771(5) 0.0577(13) Uani 0.494(3) 1 d . . P B 2
H7AA H 0.349889 0.704304 0.255883 0.069 Uiso 0.494(3) 1 calc R U P B 2
H7AB H 0.489030 0.686583 0.344667 0.069 Uiso 0.494(3) 1 calc R U P B 2
Cl1 Cl 0.8419(2) 0.45223(15) 0.51479(16) 0.0673(5) Uani 0.780(6) 1 d . . P A 1
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
S2 Ni1 S6 176.79(2) . . ?
S1 Ni1 S6 87.878(19) . . ?
S1 Ni1 S2 92.992(19) . . ?
S7 Ni1 S6 93.148(19) . . ?
S7 Ni1 S2 86.036(19) . . ?
S7 Ni1 S1 178.59(2) . . ?
C18 S6 Ni1 101.90(6) . . ?
C16 S2 Ni1 102.18(7) . . ?
C15 S1 Ni1 102.37(6) . . ?
C19 S7 Ni1 102.20(6) . . ?
C20 S8 C18 97.45(8) . . ?
C20 S9 C19 97.34(9) . . ?
C17 S4 C16 97.48(9) . . ?
C17 S3 C15 97.34(9) . . ?
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 . . ?
S6 C18 S8 122.91(11) . . ?
C19 C18 S6 121.23(14) . . ?
C19 C18 S8 115.86(13) . . ?
S7 C19 S9 122.40(11) . . ?
C18 C19 S7 121.32(13) . . ?
C18 C19 S9 116.28(13) . . ?
S1 C15 S3 123.02(11) . . ?
C16 C15 S1 121.01(14) . . ?
C16 C15 S3 115.97(14) . . ?
S4 C17 S3 113.18(10) . . ?
S5 C17 S4 123.19(12) . . ?
S5 C17 S3 123.62(12) . . ?
S8 C20 S9 113.02(10) . . ?
S10 C20 S8 123.59(11) . . ?
S10 C20 S9 123.38(11) . . ?
S2 C16 S4 122.61(11) . . ?
C15 C16 S2 121.42(14) . . ?
C15 C16 S4 115.97(14) . . ?
C11 O4 C10 120.1(4) . . ?
C5 O1 C4 113.7(7) . . ?
C8 O3 C9 112.5(5) . . ?
C3 O6 C14 117.6(3) . . ?
N1 C1 H1BC 109.8 . . ?
N1 C1 H1BD 109.8 . . ?
N1 C1 H1AA 109.0 . . ?
N1 C1 H1AB 109.0 . . ?
N1 C1 C2 112.86(19) . . ?
H1BC C1 H1BD 108.2 . . ?
H1AA C1 H1AB 107.8 . . ?
C2 C1 H1AA 109.0 . . ?
C2 C1 H1AB 109.0 . . ?
C2A C1 N1 109.4(5) . . ?
C2A C1 H1BC 109.8 . . ?
C2A C1 H1BD 109.8 . . ?
O6 C3 H3AA 108.0 . . ?
O6 C3 H3AB 108.0 . . ?
H3AA C3 H3AB 107.3 . . ?
H3BC C3 H3BD 107.5 . . ?
C4 C3 O6 117.2(3) . . ?
C4 C3 H3AA 108.0 . . ?
C4 C3 H3AB 108.0 . . ?
C14A C3 H3BC 108.5 . . ?
C14A C3 H3BD 108.5 . . ?
C14A C3 O1A 114.9(3) . . ?
O1A C3 H3BC 108.5 . . ?
O1A C3 H3BD 108.5 . . ?
C12 O5 C13 127.9(4) . . ?
C6 O2 C7 111.8(5) . . ?
O3 C9 H9A 109.7 . . ?
O3 C9 H9B 109.7 . . ?
O3 C9 C10 109.6(5) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
O1 C5 H5A 109.7 . . ?
O1 C5 H5B 109.7 . . ?
O1 C5 C6 109.9(9) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
O5 C13 H13A 106.8 . . ?
O5 C13 H13B 106.8 . . ?
H13A C13 H13B 106.6 . . ?
C14 C13 O5 122.2(4) . . ?
C14 C13 H13A 106.8 . . ?
C14 C13 H13B 106.8 . . ?
O6 C14 H14A 106.2 . . ?
O6 C14 H14B 106.2 . . ?
C13 C14 O6 124.4(5) . . ?
C13 C14 H14A 106.2 . . ?
C13 C14 H14B 106.2 . . ?
H14A C14 H14B 106.4 . . ?
O1 C4 H4A 109.1 . . ?
O1 C4 H4B 109.1 . . ?
C3 C4 O1 112.3(4) . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
O2 C7 H7A 109.8 . . ?
O2 C7 H7B 109.8 . . ?
O2 C7 C8 109.3(4) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C1 C2 Cl1 112.4(2) . . ?
H2A C2 H2B 107.9 . . ?
Cl1 C2 H2A 109.1 . . ?
Cl1 C2 H2B 109.1 . . ?
O5 C12 H12A 109.1 . . ?
O5 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C11 C12 O5 112.6(5) . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
O2 C6 C5 107.7(6) . . ?
O2 C6 H6A 110.2 . . ?
O2 C6 H6B 110.2 . . ?
C5 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
Cl1A C2A H2AA 110.7 . . ?
Cl1A C2A H2AB 110.7 . . ?
C1 C2A Cl1A 105.3(6) . . ?
C1 C2A H2AA 110.7 . . ?
C1 C2A H2AB 110.7 . . ?
H2AA C2A H2AB 108.8 . . ?
O3 C8 C7 108.6(5) . . ?
O3 C8 H8A 110.0 . . ?
O3 C8 H8B 110.0 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
O4 C10 C9 109.5(5) . . ?
O4 C10 H10A 109.8 . . ?
O4 C10 H10B 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C11 O5A C12A 121.8(4) . . ?
C9A O4A C10A 112.1(5) . . ?
O4A C10A H10C 108.4 . . ?
O4A C10A H10D 108.4 . . ?
H10C C10A H10D 107.4 . . ?
C11 C10A O4A 115.6(5) . . ?
C11 C10A H10C 108.4 . . ?
C11 C10A H10D 108.4 . . ?
O4A C9A H9AA 109.7 . . ?
O4A C9A H9AB 109.7 . . ?
O4A C9A C8A 109.6(5) . . ?
H9AA C9A H9AB 108.2 . . ?
C8A C9A H9AA 109.7 . . ?
C8A C9A H9AB 109.7 . . ?
O4 C11 H11A 107.7 . . ?
O4 C11 H11B 107.7 . . ?
C12 C11 O4 118.6(3) . . ?
C12 C11 H11A 107.7 . . ?
C12 C11 H11B 107.7 . . ?
O5A C11 H11C 107.7 . . ?
O5A C11 H11D 107.7 . . ?
C10A C11 O5A 118.3(3) . . ?
C10A C11 H11C 107.7 . . ?
C10A C11 H11D 107.7 . . ?
H11A C11 H11B 107.1 . . ?
H11C C11 H11D 107.1 . . ?
C9A C8A H8AA 110.0 . . ?
C9A C8A H8AB 110.0 . . ?
H8AA C8A H8AB 108.3 . . ?
O3A C8A C9A 108.6(5) . . ?
O3A C8A H8AA 110.0 . . ?
O3A C8A H8AB 110.0 . . ?
C7A O3A C8A 111.7(5) . . ?
O5A C12A H12C 106.9 . . ?
O5A C12A H12D 106.9 . . ?
H12C C12A H12D 106.7 . . ?
C13A C12A O5A 121.9(5) . . ?
C13A C12A H12C 106.9 . . ?
C13A C12A H12D 106.9 . . ?
C12A C13A H13C 105.8 . . ?
C12A C13A H13D 105.8 . . ?
C12A C13A O6A 126.0(5) . . ?
H13C C13A H13D 106.2 . . ?
O6A C13A H13C 105.8 . . ?
O6A C13A H13D 105.8 . . ?
H6AA C6A H6AB 108.2 . . ?
O2A C6A H6AA 109.6 . . ?
O2A C6A H6AB 109.6 . . ?
O2A C6A C7A 110.1(5) . . ?
C7A C6A H6AA 109.6 . . ?
C7A C6A H6AB 109.6 . . ?
C14A O6A C13A 133.1(4) . . ?
C6A O2A C5A 110.6(6) . . ?
C3 C14A O6A 113.7(4) . . ?
C3 C14A H14C 108.8 . . ?
C3 C14A H14D 108.8 . . ?
O6A C14A H14C 108.8 . . ?
O6A C14A H14D 108.8 . . ?
H14C C14A H14D 107.7 . . ?
H4AA C4A H4AB 108.1 . . ?
C5A C4A H4AA 109.6 . . ?
C5A C4A H4AB 109.6 . . ?
O1A C4A H4AA 109.6 . . ?
O1A C4A H4AB 109.6 . . ?
O1A C4A C5A 110.2(8) . . ?
O2A C5A C4A 106.3(8) . . ?
O2A C5A H5AA 110.5 . . ?
O2A C5A H5AB 110.5 . . ?
C4A C5A H5AA 110.5 . . ?
C4A C5A H5AB 110.5 . . ?
H5AA C5A H5AB 108.7 . . ?
C4A O1A C3 116.9(4) . . ?
O3A C7A C6A 108.1(4) . . ?
O3A C7A H7AA 110.1 . . ?
O3A C7A H7AB 110.1 . . ?
C6A C7A H7AA 110.1 . . ?
C6A C7A H7AB 110.1 . . ?
H7AA C7A H7AB 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 S6 2.1692(5) . ?
Ni1 S2 2.1613(5) . ?
Ni1 S1 2.1610(5) . ?
Ni1 S7 2.1597(5) . ?
S6 C18 1.7211(18) . ?
S2 C16 1.7127(18) . ?
S1 C15 1.7128(18) . ?
S7 C19 1.7182(17) . ?
S8 C18 1.7459(18) . ?
S8 C20 1.7327(19) . ?
S9 C19 1.7425(17) . ?
S9 C20 1.7345(19) . ?
S4 C17 1.729(2) . ?
S4 C16 1.7449(18) . ?
S3 C15 1.7467(18) . ?
S3 C17 1.732(2) . ?
S10 C20 1.6475(18) . ?
S5 C17 1.6492(19) . ?
Cl1A C2A 1.822(12) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C1 1.485(2) . ?
C18 C19 1.358(3) . ?
C15 C16 1.360(3) . ?
O4 C10 1.435(6) . ?
O4 C11 1.398(5) . ?
O1 C5 1.376(15) . ?
O1 C4 1.420(6) . ?
O3 C9 1.416(10) . ?
O3 C8 1.412(6) . ?
O6 C3 1.416(4) . ?
O6 C14 1.426(5) . ?
C1 H1BC 0.9900 . ?
C1 H1BD 0.9900 . ?
C1 H1AA 0.9900 . ?
C1 H1AB 0.9900 . ?
C1 C2 1.505(3) . ?
C1 C2A 1.396(10) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 C4 1.364(6) . ?
C3 C14A 1.363(6) . ?
C3 O1A 1.446(5) . ?
O5 C13 1.462(7) . ?
O5 C12 1.417(6) . ?
O2 C7 1.434(7) . ?
O2 C6 1.429(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.480(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.500(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.231(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.493(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 Cl1 1.803(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.351(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O5A C11 1.395(5) . ?
O5A C12A 1.430(7) . ?
O4A C10A 1.421(6) . ?
O4A C9A 1.415(10) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C11 1.334(7) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C8A 1.492(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A O3A 1.425(6) . ?
O3A C7A 1.424(6) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.209(8) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A O6A 1.446(7) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A O2A 1.428(7) . ?
C6A C7A 1.501(9) . ?
O6A C14A 1.414(6) . ?
O2A C5A 1.446(15) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.533(14) . ?
C4A O1A 1.418(6) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
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 S6 C18 S8 176.79(10) . . . . ?
Ni1 S6 C18 C19 -3.55(17) . . . . ?
Ni1 S2 C16 S4 -177.09(10) . . . . ?
Ni1 S2 C16 C15 2.14(17) . . . . ?
Ni1 S1 C15 S3 179.99(10) . . . . ?
Ni1 S1 C15 C16 0.26(17) . . . . ?
Ni1 S7 C19 S9 -177.57(10) . . . . ?
Ni1 S7 C19 C18 2.62(17) . . . . ?
S6 C18 C19 S7 0.7(2) . . . . ?
S6 C18 C19 S9 -179.14(9) . . . . ?
S1 C15 C16 S2 -1.7(2) . . . . ?
S1 C15 C16 S4 177.56(9) . . . . ?
S8 C18 C19 S7 -179.64(9) . . . . ?
S8 C18 C19 S9 0.5(2) . . . . ?
S3 C15 C16 S2 178.54(10) . . . . ?
S3 C15 C16 S4 -2.2(2) . . . . ?
N1 C1 C2 Cl1 72.5(3) . . . . ?
N1 C1 C2A Cl1A -80.9(6) . . . . ?
C18 S8 C20 S9 1.93(12) . . . . ?
C18 S8 C20 S10 -177.46(13) . . . . ?
C19 S9 C20 S8 -1.70(12) . . . . ?
C19 S9 C20 S10 177.69(13) . . . . ?
C15 S3 C17 S4 -2.03(12) . . . . ?
C15 S3 C17 S5 177.77(13) . . . . ?
C17 S4 C16 S2 179.91(12) . . . . ?
C17 S4 C16 C15 0.65(17) . . . . ?
C17 S3 C15 S1 -177.17(12) . . . . ?
C17 S3 C15 C16 2.56(17) . . . . ?
C20 S8 C18 S6 178.16(12) . . . . ?
C20 S8 C18 C19 -1.51(16) . . . . ?
C20 S9 C19 S7 -179.10(12) . . . . ?
C20 S9 C19 C18 0.72(17) . . . . ?
C16 S4 C17 S3 1.10(12) . . . . ?
C16 S4 C17 S5 -178.70(13) . . . . ?
O1 C5 C6 O2 -65.4(8) . . . . ?
O3 C9 C10 O4 -65.4(6) . . . . ?
O6 C3 C4 O1 52.9(5) . . . . ?
C3 O6 C14 C13 161.0(5) . . . . ?
O5 C13 C14 O6 -8.4(9) . . . . ?
O5 C12 C11 O4 48.7(5) . . . . ?
O2 C7 C8 O3 62.7(6) . . . . ?
C9 O3 C8 C7 168.4(5) . . . . ?
C5 O1 C4 C3 179.6(6) . . . . ?
C13 O5 C12 C11 154.4(5) . . . . ?
C14 O6 C3 C4 -176.3(4) . . . . ?
C4 O1 C5 C6 -175.9(6) . . . . ?
C7 O2 C6 C5 -177.9(7) . . . . ?
C12 O5 C13 C14 154.8(6) . . . . ?
C6 O2 C7 C8 -172.6(5) . . . . ?
C8 O3 C9 C10 -178.8(5) . . . . ?
C10 O4 C11 C12 -166.0(4) . . . . ?
O5A C12A C13A O6A -2.9(9) . . . . ?
O4A C10A C11 O5A 49.2(6) . . . . ?
O4A C9A C8A O3A -64.0(7) . . . . ?
C10A O4A C9A C8A -175.5(5) . . . . ?
C9A O4A C10A C11 -168.9(5) . . . . ?
C9A C8A O3A C7A -179.6(5) . . . . ?
C11 O4 C10 C9 -167.7(4) . . . . ?
C11 O5A C12A C13A 167.4(5) . . . . ?
C8A O3A C7A C6A 167.9(5) . . . . ?
C12A O5A C11 C10A -173.2(4) . . . . ?
C12A C13A O6A C14A 137.4(6) . . . . ?
C13A O6A C14A C3 154.7(5) . . . . ?
C6A O2A C5A C4A 179.5(6) . . . . ?
O2A C6A C7A O3A 61.6(6) . . . . ?
C14A C3 O1A C4A -175.9(4) . . . . ?
C5A C4A O1A C3 -167.4(5) . . . . ?
O1A C3 C14A O6A 54.5(5) . . . . ?
O1A C4A C5A O2A -66.0(9) . . . . ?
C7A C6A O2A C5A -170.0(7) . . . . ?
