#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:14:42 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265974 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242450.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_7242450
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, 1(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             2020-11-24
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2020-12-31 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                91.2410(10)
_cell_angle_beta                 110.8230(10)
_cell_angle_gamma                96.4520(10)
_cell_formula_units_Z            2
_cell_length_a                   11.27140(10)
_cell_length_b                   12.34060(10)
_cell_length_c                   12.84520(10)
_cell_measurement_reflns_used    27269
_cell_measurement_temperature    233
_cell_measurement_theta_max      72.6800
_cell_measurement_theta_min      3.7000
_cell_volume                     1655.78(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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      233
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -41.00   0.50    0.50    --  -16.00  54.00  46.88  126
  2  ω      5.00  71.00   0.50    0.50    --  -16.00  54.00  46.88  132
  3  ω     16.00  49.00   0.50    0.50    --  -40.00  55.00 -70.41   66
  4  ω    -79.00 -53.00   0.50    0.50    --  -40.00  55.00 -70.41   52
  5  ω    -62.00 -37.00   0.50    0.50    --  -44.00  55.00-173.06   50
  6  ω   -132.00-107.00   0.50    0.50    --  -44.00  55.00-173.06   50
  7  ω    -11.00  45.00   0.50    0.50    --  -44.00  55.00-173.06  112
  8  ω     15.00  41.00   0.50    0.50    --  -48.00  55.00 -84.90   52
  9  ω      5.00  37.00   0.50    0.50    --  -52.00  55.00  54.78   64
 10  ω    -57.00 -25.00   0.50    0.50    --  -56.00  55.00 111.80   64
 11  ω     -3.00  32.00   0.50    0.50    --  -56.00  55.00 111.80   70
 12  ω      3.00  29.00   0.50    0.50    --  -60.00  55.00-108.67   52
 13  ω     -4.00  28.00   0.50    0.50    --  -60.00  55.00  44.85   64
 14  ω      4.00  29.00   0.50    0.50    --  -60.00  55.00 155.44   50
 15  ω    -78.00 -26.00   0.50    0.50    --  -60.00  55.00   9.77  104
 16  ω      4.00  29.00   0.50    0.50    --  -60.00  55.00   9.77   50
 17  ω   -122.00  -6.00   0.50    0.50    --  -60.00  55.00-108.67  232
 18  ω    -10.00  28.00   0.50    0.50    --  -60.00  55.00  -1.93   76
 19  ω      0.00  25.00   0.50    0.50    --  -64.00  55.00-143.92   50
 20  ω     -6.00  20.00   0.50    0.50    --  -68.00  53.00 -64.05   52
 21  ω     -4.00  21.00   0.50    0.50    --  -68.00  55.00  14.55   50
 22  ω     -5.00  21.00   0.50    0.50    --  -68.00  55.00 -23.49   52
 23  ω     -4.00  21.00   0.50    0.50    --  -68.00  55.00 141.58   50
 24  ω    -12.00  17.00   0.50    0.50    --  -72.00  55.00 -34.87   58
 25  ω    -13.00  16.00   0.50    0.50    --  -72.00  55.00 -86.14   58
 26  ω    -18.00  13.00   0.50    0.50    --  -76.00  55.00-142.61   62
 27  ω    -82.00   9.00   0.50    0.50    --  -80.00  55.00 133.67  182
 28  ω    -18.00   8.00   0.50    0.50    --  -80.00  54.00  87.07   52
 29  ω    -31.00   5.00   0.50    0.50    --  -84.00  55.00 -93.15   72
 30  ω   -109.00 -37.00   0.50    0.50    --  -84.00  55.00 -93.15  144
 31  ω    -39.00   4.00   0.50    0.50    --  -84.00  54.00-116.85   86
 32  ω   -142.00-117.00   0.50    0.50    --  -84.00  55.00 -93.15   50
 33  ω    -68.00 -42.00   0.50    0.50    --  -84.00  54.00-116.85   52
 34  ω   -173.00   4.00   0.50    0.50    --  -84.00  55.00  68.10  354
 35  ω    -33.00   5.00   0.50    0.50    --  -84.00  55.00 164.80   76
 36  ω   -129.00 -42.00   0.50    0.50    --  -84.00  55.00 164.80  174
 37  ω    -27.00   5.00   0.50    0.50    --  -84.00  55.00 109.95   64
 38  ω    -22.00   4.00   0.50    0.50    --  -84.00  54.00  20.74   52
 39  ω   -116.00 -42.00   0.50    0.50    --  -84.00  55.00 109.95  148
 40  ω    -24.00   1.00   0.50    0.50    --  -88.00  55.00 -39.08   50
 41  ω   -163.00 -39.00   0.50    0.50    --  -88.00  55.00 -39.08  248
 42  ω   -102.00  -3.00   0.50    0.50    --  -92.00  55.00  -2.09  198
 43  ω   -161.00-135.00   0.50    0.50    --  -92.00  55.00  -2.09   52
 44  ω   -121.00  -3.00   0.50    0.50    --  -92.00  53.00-160.89  236
 45  ω   -133.00  -4.00   0.50    0.50    --  -93.60  55.00-139.64  258
 46  ω   -174.00-137.00   0.50    0.50    --  -93.60  55.00-139.64   74
 47  ω   -106.00  -4.00   0.50    0.50    --  -93.60  55.00  55.22  204
 48  ω   -109.00  -6.00   0.50    0.50    --  -93.60  54.00 -51.52  206
 49  ω   -163.00  -4.00   0.50    0.50    --  -93.60  55.00  98.23  318
 50  ω   -174.00-149.00   0.50    0.50    --  -93.60  55.00  55.22   50
 51  ω   -180.00 -17.00   0.50    0.50    --  -93.60  55.00 146.72  326
 52  ω    -29.00  -4.00   0.50    0.50    --  -93.60  55.00 -78.80   50
 53  ω   -173.00 -42.00   0.50    0.50    --  -93.60  55.00 -78.80  262
 54  ω   -133.00  -4.00   0.50    0.50    --  -93.60  54.00  11.79  258
;
_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      0.0759469000
_diffrn_orient_matrix_UB_12      -0.0638953000
_diffrn_orient_matrix_UB_13      -0.0535028000
_diffrn_orient_matrix_UB_21      0.1097172000
_diffrn_orient_matrix_UB_22      0.0039705000
_diffrn_orient_matrix_UB_23      0.1140560000
_diffrn_orient_matrix_UB_31      -0.0627418000
_diffrn_orient_matrix_UB_32      -0.1084195000
_diffrn_orient_matrix_UB_33      0.0258029000
_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  0.0413
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.960
_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            41408
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.085
_diffrn_reflns_theta_min         3.612
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54371
_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    1.597
_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         -0.534
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         6351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0319
_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)+(0.0516P)²+0.3362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5843
_reflns_number_total             6351
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00253h3.cif
_cod_data_source_block           233k-f
_cod_depositor_comments
'Adding full bibliography for 7242434--7242480.cif.'
_cod_database_code               7242450
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H31NO6NiS10Cl
_chemical_oxdiff_usercomment     '233K friedel mates as non-equivalent'
_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   0.382
_shelx_estimated_absorpt_t_min   0.210
_diffrn_oxdiff_digest_frames
;
010341f349be7fad7c79cb0d6852f66c1d000276335
;
_diffrn_oxdiff_digest_hkl
;
015bc4d3fe33dbbd68afa1e0601d3def6f89e1
;
_reflns_odcompleteness_completeness 98.94
_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
 At 1.5 times of:
  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 1.675
_oxdiff_exptl_absorpt_empirical_full_min 0.778
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) 0.88975(2) 0.51233(2) 0.03986(9) Uani 1 1 d . . . . .
S6 S 0.11410(4) 1.02603(4) 0.72091(4) 0.04874(11) Uani 1 1 d . . . . .
S9 S 0.39872(4) 0.84397(4) 0.68265(3) 0.05038(12) Uani 1 1 d . . . . .
S7 S 0.19211(4) 0.97573(4) 0.52313(3) 0.04937(11) Uani 1 1 d . . . . .
S16 S 0.50570(4) 0.81197(4) 0.50730(3) 0.04943(11) Uani 1 1 d . . . . .
S15 S 0.29101(4) 0.92998(4) 0.34009(3) 0.04985(11) Uani 1 1 d . . . . .
S4 S 0.30192(5) 0.90225(4) 0.86592(3) 0.05250(12) Uani 1 1 d . . . . .
S13 S 0.59949(4) 0.77113(4) 0.31789(4) 0.05431(12) Uani 1 1 d . . . . .
S11 S 0.40841(5) 0.88711(4) 0.16625(4) 0.05398(12) Uani 1 1 d . . . . .
S8 S 0.12638(5) 1.00307(4) 0.95445(4) 0.06108(14) Uani 1 1 d . . . . .
S17 S 0.58990(5) 0.78615(5) 0.08491(4) 0.06690(15) Uani 1 1 d . . . . .
Cl18 Cl 0.6620(3) 0.5467(2) 0.4866(2) 0.0867(7) Uani 0.692(5) 1 d . . P A 1
N21 N 0.83469(14) 0.49783(11) 0.74466(12) 0.0472(3) Uani 1 1 d . . . . .
H21A H 0.813838 0.565428 0.728815 0.071 Uiso 1 1 calc GR . . . .
H21B H 0.911935 0.492760 0.740493 0.071 Uiso 1 1 calc GR . . . .
H21C H 0.837336 0.484776 0.814059 0.071 Uiso 1 1 calc GR . . . .
C3 C 0.29768(16) 0.90769(13) 0.72965(13) 0.0420(3) Uani 1 1 d . . . . .
C2 C 0.20868(15) 0.96545(13) 0.66060(13) 0.0408(3) Uani 1 1 d . . . . .
C12 C 0.53537(17) 0.81344(15) 0.18445(15) 0.0502(4) Uani 1 1 d . . . . .
C10 C 0.40362(16) 0.87770(13) 0.29984(13) 0.0434(3) Uani 1 1 d . . . . .
C5 C 0.17835(17) 0.97871(14) 0.85244(14) 0.0468(4) Uani 1 1 d . . . . .
C14 C 0.49550(16) 0.82470(14) 0.37203(14) 0.0432(3) Uani 1 1 d . . . . .
O23 O 0.8536(5) 0.3438(4) 0.9112(3) 0.0619(10) Uani 0.453(4) 1 d . . P B 1
C20 C 0.7372(2) 0.41614(17) 0.66310(17) 0.0654(5) Uani 1 1 d . . . . .
H20A H 0.652791 0.424457 0.665552 0.078 Uiso 0.692(5) 1 calc R . P A 1
H20B H 0.756064 0.342547 0.684896 0.078 Uiso 0.692(5) 1 calc R . P A 1
H20C H 0.777194 0.377560 0.619444 0.078 Uiso 0.308(5) 1 calc R . P A 2
H20D H 0.702136 0.362248 0.702953 0.078 Uiso 0.308(5) 1 calc R . P A 2
C30 C 0.8525(15) 0.7855(9) 0.6824(12) 0.065(4) Uani 0.453(4) 1 d . . P B 1
H30A H 0.781874 0.759931 0.612704 0.079 Uiso 0.453(4) 1 calc R . P B 1
H30B H 0.892188 0.857040 0.671526 0.079 Uiso 0.453(4) 1 calc R . P B 1
C32 C 0.6797(7) 0.7010(6) 0.8648(6) 0.0661(16) Uani 0.453(4) 1 d . . P B 1
H32A H 0.612722 0.749182 0.842713 0.079 Uiso 0.453(4) 1 calc R . P B 1
H32B H 0.745141 0.731172 0.935779 0.079 Uiso 0.453(4) 1 calc R . P B 1
C22 C 0.6871(10) 0.4206(10) 0.9480(8) 0.072(3) Uani 0.453(4) 1 d . . P B 1
H22A H 0.624999 0.378452 0.881711 0.086 Uiso 0.453(4) 1 calc R . P B 1
H22B H 0.646435 0.427728 1.003317 0.086 Uiso 0.453(4) 1 calc R . P B 1
C37 C 1.0988(16) 0.6308(14) 0.6572(13) 0.081(4) Uani 0.453(4) 1 d . . P B 1
H37A H 1.140718 0.630559 0.602164 0.098 Uiso 0.453(4) 1 calc R . P B 1
H37B H 1.163356 0.658711 0.729504 0.098 Uiso 0.453(4) 1 calc R . P B 1
C19 C 0.7332(4) 0.4275(2) 0.5465(2) 0.0706(10) Uani 0.692(5) 1 d . . P A 1
H19A H 0.683879 0.362020 0.500061 0.085 Uiso 0.692(5) 1 calc R . P A 1
H19B H 0.820511 0.432669 0.546253 0.085 Uiso 0.692(5) 1 calc R . P A 1
O28 O 0.7351(4) 0.6949(3) 0.7818(3) 0.0592(10) Uani 0.453(4) 1 d . . P B 1
C27 C 0.9692(10) 0.2942(7) 0.9531(7) 0.072(2) Uani 0.453(4) 1 d . . P B 1
H27A H 0.953911 0.227313 0.988663 0.087 Uiso 0.453(4) 1 calc R . P B 1
H27B H 1.035844 0.344411 1.009337 0.087 Uiso 0.453(4) 1 calc R . P B 1
C40 C 1.1492(7) 0.3943(8) 0.7654(8) 0.079(2) Uani 0.453(4) 1 d . . P B 1
H40A H 1.228635 0.417654 0.828700 0.095 Uiso 0.453(4) 1 calc R . P B 1
H40B H 1.160680 0.325350 0.733146 0.095 Uiso 0.453(4) 1 calc R . P B 1
C24 C 0.8041(7) 0.3625(5) 0.9957(6) 0.0764(17) Uani 0.453(4) 1 d . . P B 1
H24A H 0.868860 0.407378 1.058384 0.092 Uiso 0.453(4) 1 calc R . P B 1
H24B H 0.781025 0.292768 1.023128 0.092 Uiso 0.453(4) 1 calc R . P B 1
C31 C 0.8002(6) 0.7976(4) 0.7744(5) 0.0690(15) Uani 0.453(4) 1 d . . P B 1
H31A H 0.870168 0.820425 0.845431 0.083 Uiso 0.453(4) 1 calc R . P B 1
H31B H 0.741295 0.852906 0.757538 0.083 Uiso 0.453(4) 1 calc R . P B 1
C26 C 1.0121(7) 0.2679(5) 0.8605(5) 0.0736(15) Uani 0.453(4) 1 d . . P B 1
H26A H 1.087546 0.229174 0.887999 0.088 Uiso 0.453(4) 1 calc R . P B 1
H26B H 0.944109 0.220330 0.802528 0.088 Uiso 0.453(4) 1 calc R . P B 1
C19A C 0.6375(6) 0.4691(6) 0.5908(6) 0.064(2) Uani 0.308(5) 1 d . . P A 2
H19C H 0.617848 0.527111 0.633114 0.077 Uiso 0.308(5) 1 calc R . P A 2
H19D H 0.560117 0.416554 0.557493 0.077 Uiso 0.308(5) 1 calc R . P A 2
Cl Cl 0.6856(8) 0.5259(6) 0.4842(5) 0.095(2) Uani 0.308(5) 1 d . . P A 2
O1 O 0.7253(4) 0.5245(4) 0.9194(3) 0.0600(9) Uani 0.453(4) 1 d . . P B 1
O2 O 1.0476(4) 0.5265(4) 0.6650(3) 0.0676(11) Uani 0.453(4) 1 d . . P B 1
O3 O 0.9403(4) 0.7142(3) 0.7057(3) 0.0600(9) Uani 0.453(4) 1 d . . P B 1
O6 O 1.0426(4) 0.3660(3) 0.8156(4) 0.0590(10) Uani 0.453(4) 1 d . . P B 1
C8 C 0.6236(6) 0.5888(6) 0.8781(5) 0.0761(18) Uani 0.453(4) 1 d . . P B 1
H8A H 0.578512 0.592361 0.930541 0.091 Uiso 0.453(4) 1 calc R . P B 1
H8B H 0.562356 0.556416 0.806130 0.091 Uiso 0.453(4) 1 calc R . P B 1
C4 C 1.1434(7) 0.4548(7) 0.7024(6) 0.0813(19) Uani 0.453(4) 1 d . . P B 1
H4A H 1.140670 0.413689 0.635254 0.098 Uiso 0.453(4) 1 calc R . P B 1
H4B H 1.225703 0.501963 0.729685 0.098 Uiso 0.453(4) 1 calc R . P B 1
C1 C 0.9935(7) 0.7046(5) 0.6222(6) 0.0737(18) Uani 0.453(4) 1 d . . P B 1
H1A H 1.028968 0.777153 0.609358 0.088 Uiso 0.453(4) 1 calc R . P B 1
H1B H 0.926413 0.674130 0.552141 0.088 Uiso 0.453(4) 1 calc R . P B 1
O1A O 0.7097(3) 0.5843(3) 0.8834(3) 0.0612(8) Uani 0.547(4) 1 d . . P B 2
O23A O 0.7952(4) 0.3799(3) 0.9204(3) 0.0602(8) Uani 0.547(4) 1 d . . P B 2
C22A C 0.6406(6) 0.4965(5) 0.9162(4) 0.0753(13) Uani 0.547(4) 1 d . . P B 2
H22C H 0.579271 0.453510 0.850066 0.090 Uiso 0.547(4) 1 calc R . P B 2
H22D H 0.593088 0.524888 0.959262 0.090 Uiso 0.547(4) 1 calc R . P B 2
C27A C 0.8945(6) 0.3204(4) 0.9829(5) 0.0749(14) Uani 0.547(4) 1 d . . P B 2
H27C H 0.861122 0.265485 1.022852 0.090 Uiso 0.547(4) 1 calc R . P B 2
H27D H 0.962863 0.370181 1.038097 0.090 Uiso 0.547(4) 1 calc R . P B 2
C24A C 0.7362(9) 0.4253(9) 0.9870(6) 0.073(2) Uani 0.547(4) 1 d . . P B 2
H24C H 0.800537 0.469364 1.050580 0.087 Uiso 0.547(4) 1 calc R . P B 2
H24D H 0.692133 0.367092 1.015720 0.087 Uiso 0.547(4) 1 calc R . P B 2
C26A C 0.9461(8) 0.2665(5) 0.9083(7) 0.073(2) Uani 0.547(4) 1 d . . P B 2
H26C H 1.007938 0.218918 0.950484 0.087 Uiso 0.547(4) 1 calc R . P B 2
H26D H 0.876719 0.221264 0.849227 0.087 Uiso 0.547(4) 1 calc R . P B 2
C8A C 0.6332(5) 0.6620(5) 0.8244(5) 0.0626(12) Uani 0.547(4) 1 d . . P B 2
H8AA H 0.584421 0.688380 0.867342 0.075 Uiso 0.547(4) 1 calc R . P B 2
H8AB H 0.572521 0.628622 0.752538 0.075 Uiso 0.547(4) 1 calc R . P B 2
O6A O 1.0076(3) 0.3482(3) 0.8600(3) 0.0645(9) Uani 0.547(4) 1 d . . P B 2
C32A C 0.7182(4) 0.7542(4) 0.8060(4) 0.0605(11) Uani 0.547(4) 1 d . . P B 2
H32C H 0.668078 0.812824 0.772469 0.073 Uiso 0.547(4) 1 calc R . P B 2
H32D H 0.783203 0.783502 0.877680 0.073 Uiso 0.547(4) 1 calc R . P B 2
C40A C 1.0613(5) 0.3031(5) 0.7876(6) 0.0804(16) Uani 0.547(4) 1 d . . P B 2
H40C H 1.137618 0.272754 0.834989 0.097 Uiso 0.547(4) 1 calc R . P B 2
H40D H 0.999970 0.240893 0.744874 0.097 Uiso 0.547(4) 1 calc R . P B 2
O28A O 0.7785(3) 0.7176(2) 0.7345(3) 0.0537(7) Uani 0.547(4) 1 d . . P B 2
C4A C 1.0893(10) 0.3502(8) 0.7278(7) 0.094(2) Uani 0.547(4) 1 d . . P B 2
H4AA H 1.046735 0.308628 0.655648 0.113 Uiso 0.547(4) 1 calc R . P B 2
H4AB H 1.181098 0.346535 0.747735 0.113 Uiso 0.547(4) 1 calc R . P B 2
C31A C 0.8562(13) 0.8062(9) 0.7097(11) 0.071(3) Uani 0.547(4) 1 d . . P B 2
H31C H 0.923976 0.838651 0.778397 0.085 Uiso 0.547(4) 1 calc R . P B 2
H31D H 0.803795 0.862935 0.674460 0.085 Uiso 0.547(4) 1 calc R . P B 2
O2A O 1.0710(4) 0.4717(3) 0.7042(3) 0.0700(9) Uani 0.547(4) 1 d . . P B 2
C30A C 0.9133(5) 0.7607(3) 0.6319(4) 0.0688(12) Uani 0.547(4) 1 d . . P B 2
H30C H 0.844953 0.727432 0.563890 0.083 Uiso 0.547(4) 1 calc R . P B 2
H30D H 0.964370 0.819686 0.610814 0.083 Uiso 0.547(4) 1 calc R . P B 2
C37A C 1.1487(5) 0.5661(6) 0.6900(5) 0.0795(15) Uani 0.547(4) 1 d . . P B 2
H37C H 1.203046 0.544512 0.650198 0.095 Uiso 0.547(4) 1 calc R . P B 2
H37D H 1.204341 0.600585 0.763128 0.095 Uiso 0.547(4) 1 calc R . P B 2
O3A O 0.9927(3) 0.6803(3) 0.6851(3) 0.0615(8) Uani 0.547(4) 1 d . . P B 2
C1A C 1.0631(12) 0.6465(11) 0.6240(10) 0.070(3) Uani 0.547(4) 1 d . . P B 2
H1AA H 1.115187 0.709627 0.610196 0.084 Uiso 0.547(4) 1 calc R . P B 2
H1AB H 1.005322 0.611490 0.551809 0.084 Uiso 0.547(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 93.087(17) . . ?
S9 Ni1 S16 86.049(17) . . ?
S9 Ni1 S15 178.12(2) . . ?
S16 Ni1 S7 176.68(2) . . ?
S16 Ni1 S15 93.002(18) . . ?
S15 Ni1 S7 87.950(17) . . ?
C5 S6 C2 97.50(8) . . ?
C3 S9 Ni1 102.34(6) . . ?
C2 S7 Ni1 102.02(6) . . ?
C14 S16 Ni1 102.30(6) . . ?
C10 S15 Ni1 102.36(6) . . ?
C5 S4 C3 97.37(8) . . ?
C12 S13 C14 97.58(8) . . ?
C12 S11 C10 97.46(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 122.58(10) . . ?
C2 C3 S9 121.12(12) . . ?
C2 C3 S4 116.30(12) . . ?
S7 C2 S6 123.10(9) . . ?
C3 C2 S6 115.64(12) . . ?
C3 C2 S7 121.26(12) . . ?
S13 C12 S11 113.12(10) . . ?
S17 C12 S13 123.21(12) . . ?
S17 C12 S11 123.67(12) . . ?
S15 C10 S11 123.12(10) . . ?
C14 C10 S15 121.06(13) . . ?
C14 C10 S11 115.82(13) . . ?
S6 C5 S4 113.16(9) . . ?
S8 C5 S6 123.46(10) . . ?
S8 C5 S4 123.38(11) . . ?
S16 C14 S13 122.79(10) . . ?
C10 C14 S16 121.25(13) . . ?
C10 C14 S13 115.96(13) . . ?
C24 O23 C27 111.4(7) . . ?
N21 C20 H20A 109.0 . . ?
N21 C20 H20B 109.0 . . ?
N21 C20 H20C 109.7 . . ?
N21 C20 H20D 109.7 . . ?
N21 C20 C19 112.77(19) . . ?
H20A C20 H20B 107.8 . . ?
H20C C20 H20D 108.2 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C19A C20 N21 109.9(3) . . ?
C19A C20 H20C 109.7 . . ?
C19A C20 H20D 109.7 . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
O3 C30 H30A 109.2 . . ?
O3 C30 H30B 109.2 . . ?
O3 C30 C31 112.1(8) . . ?
H32A C32 H32B 108.3 . . ?
O28 C32 H32A 109.9 . . ?
O28 C32 H32B 109.9 . . ?
O28 C32 C8 109.0(5) . . ?
C8 C32 H32A 109.9 . . ?
C8 C32 H32B 109.9 . . ?
H22A C22 H22B 108.4 . . ?
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(7) . . ?
H37A C37 H37B 108.2 . . ?
O2 C37 H37A 109.7 . . ?
O2 C37 H37B 109.7 . . ?
O2 C37 C1 109.9(12) . . ?
C1 C37 H37A 109.7 . . ?
C1 C37 H37B 109.7 . . ?
Cl18 C19 H19A 109.1 . . ?
Cl18 C19 H19B 109.1 . . ?
C20 C19 Cl18 112.3(2) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C31 O28 C32 110.7(5) . . ?
O23 C27 H27A 109.7 . . ?
O23 C27 H27B 109.7 . . ?
O23 C27 C26 109.8(6) . . ?
H27A C27 H27B 108.2 . . ?
C26 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H40A C40 H40B 106.5 . . ?
O6 C40 H40A 106.4 . . ?
O6 C40 H40B 106.4 . . ?
C4 C40 H40A 106.4 . . ?
C4 C40 H40B 106.4 . . ?
C4 C40 O6 123.6(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 110.2 . . ?
C30 C31 H31B 110.2 . . ?
O28 C31 C30 107.6(6) . . ?
O28 C31 H31A 110.2 . . ?
O28 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O6 C26 C27 108.9(6) . . ?
O6 C26 H26A 109.9 . . ?
O6 C26 H26B 109.9 . . ?
C20 C19A H19C 109.8 . . ?
C20 C19A H19D 109.8 . . ?
C20 C19A Cl 109.4(5) . . ?
H19C C19A H19D 108.2 . . ?
Cl C19A H19C 109.8 . . ?
Cl C19A H19D 109.8 . . ?
C22 O1 C8 113.6(7) . . ?
C37 O2 C4 112.1(8) . . ?
C30 O3 C1 112.9(7) . . ?
C26 O6 C40 128.5(5) . . ?
C32 C8 H8A 110.1 . . ?
C32 C8 H8B 110.1 . . ?
O1 C8 C32 108.0(6) . . ?
O1 C8 H8A 110.1 . . ?
O1 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C40 C4 O2 125.6(7) . . ?
C40 C4 H4A 105.9 . . ?
C40 C4 H4B 105.9 . . ?
O2 C4 H4A 105.9 . . ?
O2 C4 H4B 105.9 . . ?
H4A C4 H4B 106.2 . . ?
C37 C1 H1A 109.6 . . ?
C37 C1 H1B 109.6 . . ?
O3 C1 C37 110.4(9) . . ?
O3 C1 H1A 109.6 . . ?
O3 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C8A O1A C22A 113.9(5) . . ?
C24A O23A C27A 112.0(6) . . ?
O1A C22A H22C 110.1 . . ?
O1A C22A H22D 110.1 . . ?
O1A C22A C24A 108.0(6) . . ?
H22C C22A H22D 108.4 . . ?
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 108.1 . . ?
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 109.9 . . ?
C27A C26A H26D 109.9 . . ?
H26C C26A H26D 108.3 . . ?
O6A C26A C27A 109.0(5) . . ?
O6A C26A H26C 109.9 . . ?
O6A C26A H26D 109.9 . . ?
O1A C8A H8AA 110.0 . . ?
O1A C8A H8AB 110.0 . . ?
O1A C8A C32A 108.4(4) . . ?
H8AA C8A H8AB 108.4 . . ?
C32A C8A H8AA 110.0 . . ?
C32A C8A H8AB 110.0 . . ?
C40A O6A C26A 112.8(5) . . ?
C8A C32A H32C 109.7 . . ?
C8A C32A H32D 109.7 . . ?
H32C C32A H32D 108.2 . . ?
O28A C32A C8A 109.7(4) . . ?
O28A C32A H32C 109.7 . . ?
O28A C32A H32D 109.7 . . ?
O6A C40A H40C 106.6 . . ?
O6A C40A H40D 106.6 . . ?
H40C C40A H40D 106.6 . . ?
C4A C40A O6A 123.0(6) . . ?
C4A C40A H40C 106.6 . . ?
C4A C40A H40D 106.6 . . ?
C32A O28A C31A 111.2(6) . . ?
C40A C4A H4AA 105.7 . . ?
C40A C4A H4AB 105.7 . . ?
C40A C4A O2A 126.5(6) . . ?
H4AA C4A H4AB 106.1 . . ?
O2A C4A H4AA 105.7 . . ?
O2A C4A H4AB 105.7 . . ?
O28A C31A H31C 110.2 . . ?
O28A C31A H31D 110.2 . . ?
O28A C31A C30A 107.5(8) . . ?
H31C C31A H31D 108.5 . . ?
C30A C31A H31C 110.2 . . ?
C30A C31A H31D 110.2 . . ?
C37A O2A C4A 135.6(6) . . ?
C31A C30A H30C 109.7 . . ?
C31A C30A H30D 109.7 . . ?
H30C C30A H30D 108.2 . . ?
O3A C30A C31A 109.9(7) . . ?
O3A C30A H30C 109.7 . . ?
O3A C30A H30D 109.7 . . ?
O2A C37A H37C 109.8 . . ?
O2A C37A H37D 109.8 . . ?
O2A C37A C1A 109.3(7) . . ?
H37C C37A H37D 108.3 . . ?
C1A C37A H37C 109.8 . . ?
C1A C37A H37D 109.8 . . ?
C1A O3A C30A 112.6(7) . . ?
C37A C1A H1AA 110.0 . . ?
C37A C1A H1AB 110.0 . . ?
O3A C1A C37A 108.5(9) . . ?
O3A C1A H1AA 110.0 . . ?
O3A C1A H1AB 110.0 . . ?
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 2.1590(5) . ?
Ni1 S7 2.1686(5) . ?
Ni1 S16 2.1597(5) . ?
Ni1 S15 2.1609(5) . ?
S6 C2 1.7426(16) . ?
S6 C5 1.7286(18) . ?
S9 C3 1.7174(16) . ?
S7 C2 1.7174(16) . ?
S16 C14 1.7120(17) . ?
S15 C10 1.7120(17) . ?
S4 C3 1.7370(16) . ?
S4 C5 1.7295(17) . ?
S13 C12 1.7250(19) . ?
S13 C14 1.7401(16) . ?
S11 C12 1.7299(19) . ?
S11 C10 1.7419(16) . ?
S8 C5 1.6488(17) . ?
S17 C12 1.6470(17) . ?
Cl18 C19 1.809(5) . ?
N21 H21A 0.9000 . ?
N21 H21B 0.9000 . ?
N21 H21C 0.9000 . ?
N21 C20 1.486(2) . ?
C3 C2 1.363(2) . ?
C10 C14 1.362(2) . ?
O23 C27 1.434(12) . ?
O23 C24 1.411(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20D 0.9800 . ?
C20 C19 1.493(4) . ?
C20 C19A 1.415(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 C31 1.508(16) . ?
C30 O3 1.357(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 O28 1.418(8) . ?
C32 C8 1.495(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 C24 1.511(14) . ?
C22 O1 1.405(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 O2 1.371(17) . ?
C37 C1 1.524(16) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
O28 C31 1.414(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 C26 1.477(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 O6 1.565(10) . ?
C40 C4 1.103(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 O6 1.413(8) . ?
C19A H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A Cl 1.773(9) . ?
O1 C8 1.420(9) . ?
O2 C4 1.429(10) . ?
O3 C1 1.411(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
O1A C22A 1.423(7) . ?
O1A C8A 1.411(7) . ?
O23A C27A 1.417(7) . ?
O23A C24A 1.398(11) . ?
C22A H22C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A C24A 1.520(12) . ?
C27A H27C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A C26A 1.468(11) . ?
C24A H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C26A H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A O6A 1.434(10) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A C32A 1.482(8) . ?
O6A C40A 1.413(7) . ?
C32A H32C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A O28A 1.416(6) . ?
C40A H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A C4A 1.086(9) . ?
O28A C31A 1.435(13) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A O2A 1.558(9) . ?
C31A H31C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A C30A 1.497(13) . ?
O2A C37A 1.432(7) . ?
C30A H30C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A O3A 1.431(6) . ?
C37A H37C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A C1A 1.518(11) . ?
O3A C1A 1.386(15) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 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 S9 C3 S4 -177.95(9) . . . . ?
Ni1 S9 C3 C2 2.31(16) . . . . ?
Ni1 S7 C2 S6 177.01(9) . . . . ?
Ni1 S7 C2 C3 -3.46(15) . . . . ?
Ni1 S16 C14 S13 -177.63(9) . . . . ?
Ni1 S16 C14 C10 2.02(16) . . . . ?
Ni1 S15 C10 S11 -179.50(9) . . . . ?
Ni1 S15 C10 C14 1.03(15) . . . . ?
S9 C3 C2 S6 -179.60(9) . . . . ?
S9 C3 C2 S7 0.8(2) . . . . ?
S15 C10 C14 S16 -2.2(2) . . . . ?
S15 C10 C14 S13 177.50(9) . . . . ?
S4 C3 C2 S6 0.64(19) . . . . ?
S4 C3 C2 S7 -178.92(9) . . . . ?
S11 C10 C14 S16 178.31(9) . . . . ?
S11 C10 C14 S13 -2.01(19) . . . . ?
N21 C20 C19 Cl18 -72.7(3) . . . . ?
N21 C20 C19A Cl 81.0(5) . . . . ?
C3 S4 C5 S6 -1.68(12) . . . . ?
C3 S4 C5 S8 177.84(12) . . . . ?
C2 S6 C5 S4 1.95(11) . . . . ?
C2 S6 C5 S8 -177.56(12) . . . . ?
C12 S13 C14 S16 -179.87(11) . . . . ?
C12 S13 C14 C10 0.46(15) . . . . ?
C12 S11 C10 S15 -177.00(11) . . . . ?
C12 S11 C10 C14 2.50(15) . . . . ?
C10 S11 C12 S13 -2.11(12) . . . . ?
C10 S11 C12 S17 177.87(12) . . . . ?
C5 S6 C2 S7 177.97(11) . . . . ?
C5 S6 C2 C3 -1.58(15) . . . . ?
C5 S4 C3 S9 -179.11(11) . . . . ?
C5 S4 C3 C2 0.64(15) . . . . ?
C14 S13 C12 S11 1.24(12) . . . . ?
C14 S13 C12 S17 -178.73(12) . . . . ?
O23 C27 C26 O6 63.6(7) . . . . ?
C30 O3 C1 C37 175.4(10) . . . . ?
C32 O28 C31 C30 -178.2(7) . . . . ?
C22 O1 C8 C32 173.0(6) . . . . ?
C37 O2 C4 C40 136.2(12) . . . . ?
O28 C32 C8 O1 64.6(6) . . . . ?
C27 O23 C24 C22 176.8(6) . . . . ?
C27 C26 O6 C40 146.0(7) . . . . ?
C24 O23 C27 C26 175.4(6) . . . . ?
C24 C22 O1 C8 -177.3(5) . . . . ?
C31 C30 O3 C1 -178.0(7) . . . . ?
O1 C22 C24 O23 -65.2(7) . . . . ?
O2 C37 C1 O3 64.9(12) . . . . ?
O3 C30 C31 O28 -63.4(11) . . . . ?
O6 C40 C4 O2 7.6(14) . . . . ?
C8 C32 O28 C31 -174.2(5) . . . . ?
C4 C40 O6 C26 153.4(8) . . . . ?
C1 C37 O2 C4 -177.4(8) . . . . ?
O1A C22A C24A O23A -64.0(6) . . . . ?
O1A C8A C32A O28A 65.6(5) . . . . ?
O23A C27A C26A O6A 65.8(6) . . . . ?
C22A O1A C8A C32A 174.1(4) . . . . ?
C27A O23A C24A C22A 174.5(5) . . . . ?
C27A C26A O6A C40A 179.4(5) . . . . ?
C24A O23A C27A C26A 175.1(6) . . . . ?
C26A O6A C40A C4A 163.7(9) . . . . ?
C8A O1A C22A C24A -175.2(5) . . . . ?
C8A C32A O28A C31A 176.7(7) . . . . ?
O6A C40A C4A O2A -3.4(15) . . . . ?
C32A O28A C31A C30A -178.7(6) . . . . ?
C40A C4A O2A C37A 134.8(10) . . . . ?
O28A C31A C30A O3A -61.6(9) . . . . ?
C4A O2A C37A C1A 157.1(7) . . . . ?
C31A C30A O3A C1A -171.2(8) . . . . ?
O2A C37A C1A O3A 62.8(9) . . . . ?
C30A O3A C1A C37A 177.1(6) . . . . ?
