#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:14:42 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265974 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242452.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_7242452
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             2020-11-24
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_audit_update_record
;
2020-12-31 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.918(3)
_cell_angle_beta                 110.128(4)
_cell_angle_gamma                96.018(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3244(5)
_cell_length_b                   12.3495(4)
_cell_length_c                   12.9385(6)
_cell_measurement_reflns_used    13011
_cell_measurement_temperature    353
_cell_measurement_theta_max      28.7530
_cell_measurement_theta_min      1.7150
_cell_volume                     1686.95(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_diffrn_ambient_temperature      353
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00 101.00   0.50    0.53    --   21.85  37.00-150.00  282
  2  ω    -24.00 103.00   0.50    0.53    --   21.85  19.00 -30.00  254
  3  ω    -21.00 104.00   0.50    0.53    --   21.85  57.00  30.00  250
  4  ω    -26.00 103.00   0.50    0.53    --   21.85  77.00 150.00  258
  5  ω    -25.00  52.00   0.50    0.53    --  -21.77  19.00 120.00  154
  6  ω     35.00  60.00   0.50    0.53    --  -21.77  19.00-180.00   50
  7  ω    -13.00  29.00   0.50    0.53    --  -21.77  19.00-180.00   84
  8  ω    -51.00 -13.00   0.50    0.53    --  -21.77 111.00-128.00   76
  9  ω    -68.00  44.00   0.50    0.53    --   21.85 -37.00-180.00  224
 10  ω     32.00  74.00   0.50    0.53    --   21.85-111.00 137.00   84
 11  ω     46.00 104.00   0.50    0.53    --   21.85 178.00  60.00  116
 12  ω     49.00  86.00   0.50    0.53    --   21.85 178.00  90.00   74
 13  ω     67.00 104.00   0.50    0.53    --   21.85-178.00-180.00   74
 14  ω    -16.00  37.00   0.50    0.53    --  -21.77 -99.00-180.00  106
 15  ω    -18.00  29.00   0.50    0.53    --  -21.77 -99.00 -60.00   94
 16  ω   -125.00 -90.00   0.50    0.53    --  -21.77-178.00 150.00   70
 17  ω    -70.00 -43.00   0.50    0.53    --  -21.77-178.00 150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_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      -0.0195204000
_diffrn_orient_matrix_UB_12      -0.0564985000
_diffrn_orient_matrix_UB_13      -0.0001067000
_diffrn_orient_matrix_UB_21      -0.0161082000
_diffrn_orient_matrix_UB_22      -0.0045170000
_diffrn_orient_matrix_UB_23      -0.0580707000
_diffrn_orient_matrix_UB_31      0.0622248000
_diffrn_orient_matrix_UB_32      -0.0115525000
_diffrn_orient_matrix_UB_33      0.0068877000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30129
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.212
_diffrn_reflns_theta_min         1.929
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8054
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0559
_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)+(0.1221P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4632
_reflns_number_total             8054
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00253h3.cif
_cod_data_source_block           353k-f
_cod_depositor_comments
'Adding full bibliography for 7242434--7242480.cif.'
_cod_database_code               7242452
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H30NO6NiS10Cl
_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.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H,H) groups
2. Rigid body (RIGU) restrains
 O3, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C10A, O4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(Cl1A)=Sof(H1d)=Sof(H1e)=Sof(C2A)=Sof(H2Aa)=Sof(H2Ab)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(Cl1)=FVAR(1)
 Sof(H3a)=Sof(H3b)=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)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1AA,H1AB), C1(H1d,H1e), C3(H3AA,H3AB), C3(H3a,H3b), 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)
4.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 4.183
_oxdiff_exptl_absorpt_empirical_full_min 0.343
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 0.84510(3) 0.88980(3) 0.51194(4) 0.06033(18) Uani 1 1 d . . . . .
S6 S 0.69191(8) 0.97485(8) 0.52333(8) 0.0728(3) Uani 1 1 d . . . . .
S2 S 1.00509(8) 0.81276(8) 0.50579(9) 0.0740(3) Uani 1 1 d . . . . .
S1 S 0.78907(9) 0.92743(8) 0.34046(9) 0.0744(3) Uani 1 1 d . . . . .
S7 S 0.89929(9) 0.84571(9) 0.68135(9) 0.0770(3) Uani 1 1 d . . . . .
S8 S 0.61310(8) 1.02438(8) 0.71984(9) 0.0732(3) Uani 1 1 d . . . . .
S9 S 0.80114(9) 0.90250(9) 0.86309(9) 0.0802(3) Uani 1 1 d . . . . .
S4 S 1.09874(9) 0.77236(9) 0.31758(10) 0.0804(3) Uani 1 1 d . . . . .
S3 S 0.90608(10) 0.88462(9) 0.16707(9) 0.0815(3) Uani 1 1 d . . . . .
S10 S 0.62539(11) 1.00236(10) 0.95148(10) 0.0936(4) Uani 1 1 d . . . . .
S5 S 1.08868(11) 0.78591(12) 0.08622(11) 0.1005(4) Uani 1 1 d . . . . .
Cl1A Cl 0.8267(12) 0.4517(8) 0.5251(9) 0.103(2) Uani 0.348(11) 1 d . . P A 2
N1 N 0.6669(3) 0.5024(2) 0.2575(3) 0.0713(8) Uani 1 1 d . . . . .
H1A H 0.660872 0.517406 0.188962 0.086 Uiso 1 1 calc R U . . .
H1B H 0.592505 0.506456 0.265619 0.086 Uiso 1 1 calc R U . . .
H1C H 0.688622 0.435418 0.270603 0.086 Uiso 1 1 calc R U . . .
C18 C 0.7081(3) 0.9647(3) 0.6589(3) 0.0624(8) Uani 1 1 d . . . . .
C19 C 0.7985(3) 0.9080(3) 0.7288(3) 0.0644(8) Uani 1 1 d . . . . .
C15 C 0.9019(3) 0.8752(3) 0.2992(3) 0.0652(8) Uani 1 1 d . . . . .
C17 C 1.0336(3) 0.8127(3) 0.1842(3) 0.0734(9) Uani 1 1 d . . . . .
C20 C 0.6768(3) 0.9780(3) 0.8502(3) 0.0706(9) Uani 1 1 d . . . . .
C16 C 0.9949(3) 0.8242(3) 0.3726(3) 0.0667(9) Uani 1 1 d . . . . .
O4 O 0.7044(9) 0.6183(7) 0.0781(8) 0.091(2) Uani 0.516(9) 1 d . . P B 1
O1 O 0.5104(8) 0.3200(7) 0.3183(10) 0.096(3) Uani 0.516(9) 1 d . . P B 1
O3 O 0.4941(8) 0.6520(7) 0.1426(9) 0.094(2) Uani 0.516(9) 1 d . . P B 1
O6 O 0.7210(6) 0.2822(6) 0.2645(7) 0.081(2) Uani 0.516(9) 1 d . . P B 1
C1 C 0.7643(5) 0.5820(4) 0.3362(4) 0.1009(15) Uani 1 1 d . . . . .
H1AA H 0.846796 0.571257 0.333526 0.121 Uiso 0.652(11) 1 calc R U P A 1
H1AB H 0.747637 0.655284 0.314370 0.121 Uiso 0.652(11) 1 calc R U P A 1
H1D H 0.802935 0.630844 0.295805 0.121 Uiso 0.348(11) 1 calc R U P A 2
H1E H 0.724118 0.625478 0.374709 0.121 Uiso 0.348(11) 1 calc R U P A 2
C3 C 0.6471(5) 0.2044(4) 0.3033(7) 0.124(2) Uani 1 1 d . . . . .
H3AA H 0.583918 0.164328 0.239716 0.149 Uiso 0.516(9) 1 calc R U P B 1
H3AB H 0.702004 0.152705 0.344182 0.149 Uiso 0.516(9) 1 calc R U P B 1
H3A H 0.713587 0.213537 0.375151 0.149 Uiso 0.484(9) 1 calc R U P B 2
H3B H 0.599574 0.133355 0.299088 0.149 Uiso 0.484(9) 1 calc R U P B 2
O5 O 0.7878(9) 0.4148(8) 0.1173(7) 0.099(2) Uani 0.516(9) 1 d . . P B 1
O2 O 0.4318(10) 0.5278(9) 0.2999(10) 0.110(3) Uani 0.516(9) 1 d . . P B 1
C9 C 0.552(2) 0.7334(14) 0.0961(17) 0.098(5) Uani 0.516(9) 1 d . . P B 1
H9A H 0.620671 0.776612 0.153343 0.117 Uiso 0.516(9) 1 calc R U P B 1
H9B H 0.491118 0.781432 0.056622 0.117 Uiso 0.516(9) 1 calc R U P B 1
C5 C 0.429(3) 0.359(3) 0.363(2) 0.148(14) Uani 0.516(9) 1 d . . P B 1
H5A H 0.375617 0.296046 0.372926 0.177 Uiso 0.516(9) 1 calc R U P B 1
H5B H 0.479788 0.389991 0.436027 0.177 Uiso 0.516(9) 1 calc R U P B 1
C13 C 0.8654(13) 0.3403(12) 0.1731(16) 0.093(4) Uani 0.516(9) 1 d . . P B 1
H13A H 0.925668 0.373420 0.242176 0.111 Uiso 0.516(9) 1 calc R U P B 1
H13B H 0.911831 0.314123 0.129148 0.111 Uiso 0.516(9) 1 calc R U P B 1
C14 C 0.7784(10) 0.2460(11) 0.1947(10) 0.083(3) Uani 0.516(9) 1 d . . P B 1
H14A H 0.714456 0.217327 0.125541 0.100 Uiso 0.516(9) 1 calc R U P B 1
H14B H 0.827748 0.187698 0.227477 0.100 Uiso 0.516(9) 1 calc R U P B 1
C4 C 0.5887(11) 0.2406(8) 0.3659(14) 0.105(4) Uani 0.516(9) 1 d . . P B 1
H4A H 0.651399 0.270953 0.434974 0.126 Uiso 0.516(9) 1 calc R U P B 1
H4B H 0.537942 0.179714 0.382421 0.126 Uiso 0.516(9) 1 calc R U P B 1
C7 C 0.356(2) 0.605(2) 0.242(2) 0.121(6) Uani 0.516(9) 1 d . . P B 1
H7A H 0.312890 0.634847 0.287288 0.145 Uiso 0.516(9) 1 calc R U P B 1
H7B H 0.292106 0.570235 0.175541 0.145 Uiso 0.516(9) 1 calc R U P B 1
C2 C 0.7662(9) 0.5713(6) 0.4490(7) 0.109(3) Uani 0.652(11) 1 d . . P A 1
H2A H 0.679863 0.566662 0.448335 0.131 Uiso 0.652(11) 1 calc R U P A 1
H2B H 0.812425 0.636732 0.492846 0.131 Uiso 0.652(11) 1 calc R U P A 1
C12 C 0.8557(15) 0.5036(13) 0.0829(11) 0.116(4) Uani 0.516(9) 1 d . . P B 1
H12A H 0.921062 0.540003 0.147481 0.140 Uiso 0.516(9) 1 calc R U P B 1
H12B H 0.897153 0.474391 0.036154 0.140 Uiso 0.516(9) 1 calc R U P B 1
C6 C 0.3544(11) 0.4304(14) 0.3138(13) 0.108(4) Uani 0.516(9) 1 d . . P B 1
H6A H 0.304569 0.449258 0.357750 0.130 Uiso 0.516(9) 1 calc R U P B 1
H6B H 0.296931 0.400108 0.242432 0.130 Uiso 0.516(9) 1 calc R U P B 1
C2A C 0.8589(12) 0.5307(13) 0.4137(13) 0.109(6) Uani 0.348(11) 1 d . . P A 2
H2AA H 0.928550 0.586797 0.449721 0.131 Uiso 0.348(11) 1 calc R U P A 2
H2AB H 0.889821 0.481432 0.372423 0.131 Uiso 0.348(11) 1 calc R U P A 2
C8 C 0.4391(13) 0.6961(12) 0.2125(16) 0.110(5) Uani 0.516(9) 1 d . . P B 1
H8A H 0.388098 0.752114 0.176030 0.132 Uiso 0.516(9) 1 calc R U P B 1
H8B H 0.504531 0.729067 0.278862 0.132 Uiso 0.516(9) 1 calc R U P B 1
C10 C 0.6019(16) 0.6782(10) 0.0188(14) 0.108(4) Uani 0.516(9) 1 d . . P B 1
H10A H 0.534309 0.628761 -0.032728 0.129 Uiso 0.516(9) 1 calc R U P B 1
H10B H 0.631322 0.732364 -0.023021 0.129 Uiso 0.516(9) 1 calc R U P B 1
O5A O 0.7751(8) 0.4730(9) 0.0812(8) 0.101(3) Uani 0.484(9) 1 d . . P B 2
O4A O 0.6472(11) 0.6517(8) 0.0881(9) 0.096(3) Uani 0.484(9) 1 d . . P B 2
C10A C 0.695(2) 0.6331(13) 0.0042(15) 0.130(5) Uani 0.484(9) 1 d . . P B 2
H10C H 0.626375 0.598030 -0.059227 0.156 Uiso 0.484(9) 1 calc R U P B 2
H10D H 0.723595 0.702917 -0.017558 0.156 Uiso 0.484(9) 1 calc R U P B 2
C9A C 0.533(2) 0.7040(16) 0.0483(14) 0.095(5) Uani 0.484(9) 1 d . . P B 2
H9AA H 0.467437 0.655894 -0.006447 0.114 Uiso 0.484(9) 1 calc R U P B 2
H9AB H 0.549274 0.770229 0.013578 0.114 Uiso 0.484(9) 1 calc R U P B 2
C11 C 0.7848(9) 0.5750(6) 0.0298(7) 0.156(3) Uani 1 1 d . . . . .
H11A H 0.732432 0.541742 -0.042069 0.187 Uiso 0.516(9) 1 calc R U P B 1
H11B H 0.839648 0.635308 0.017549 0.187 Uiso 0.516(9) 1 calc R U P B 1
H11C H 0.859133 0.619808 0.078694 0.187 Uiso 0.484(9) 1 calc R U P B 2
H11D H 0.801633 0.558768 -0.037096 0.187 Uiso 0.484(9) 1 calc R U P B 2
C8A C 0.4912(15) 0.7303(13) 0.1400(15) 0.117(5) Uani 0.484(9) 1 d . . P B 2
H8AA H 0.558675 0.774996 0.196824 0.140 Uiso 0.484(9) 1 calc R U P B 2
H8AB H 0.418809 0.771129 0.114115 0.140 Uiso 0.484(9) 1 calc R U P B 2
O3A O 0.4579(10) 0.6333(8) 0.1833(9) 0.092(2) Uani 0.484(9) 1 d . . P B 2
C12A C 0.8738(14) 0.4098(15) 0.1215(12) 0.120(5) Uani 0.484(9) 1 d . . P B 2
H12C H 0.934085 0.443291 0.190292 0.144 Uiso 0.484(9) 1 calc R U P B 2
H12D H 0.917324 0.405010 0.069124 0.144 Uiso 0.484(9) 1 calc R U P B 2
C13A C 0.8215(15) 0.2954(13) 0.1405(16) 0.092(4) Uani 0.484(9) 1 d . . P B 2
H13C H 0.760461 0.261731 0.072103 0.111 Uiso 0.484(9) 1 calc R U P B 2
H13D H 0.889679 0.250052 0.166653 0.111 Uiso 0.484(9) 1 calc R U P B 2
C6A C 0.3583(17) 0.542(2) 0.2978(14) 0.130(7) Uani 0.484(9) 1 d . . P B 2
H6AA H 0.324008 0.553444 0.355816 0.156 Uiso 0.484(9) 1 calc R U P B 2
H6AB H 0.289833 0.509265 0.233357 0.156 Uiso 0.484(9) 1 calc R U P B 2
O6A O 0.7642(9) 0.3051(7) 0.2181(8) 0.091(2) Uani 0.484(9) 1 d . . P B 2
O2A O 0.4517(10) 0.4722(10) 0.3323(9) 0.108(3) Uani 0.484(9) 1 d . . P B 2
C14A C 0.7004(12) 0.2040(10) 0.2283(11) 0.098(3) Uani 0.484(9) 1 d . . P B 2
H14C H 0.635609 0.181000 0.157634 0.118 Uiso 0.484(9) 1 calc R U P B 2
H14D H 0.760198 0.150496 0.245689 0.118 Uiso 0.484(9) 1 calc R U P B 2
C4A C 0.508(2) 0.2960(16) 0.3820(18) 0.133(10) Uani 0.484(9) 1 d . . P B 2
H4AA H 0.474544 0.223529 0.393986 0.160 Uiso 0.484(9) 1 calc R U P B 2
H4AB H 0.574029 0.324450 0.450040 0.160 Uiso 0.484(9) 1 calc R U P B 2
C5A C 0.418(2) 0.359(2) 0.357(3) 0.189(16) Uani 0.484(9) 1 d . . P B 2
H5AA H 0.386473 0.361463 0.417916 0.227 Uiso 0.484(9) 1 calc R U P B 2
H5AB H 0.348644 0.324955 0.293414 0.227 Uiso 0.484(9) 1 calc R U P B 2
O1A O 0.5602(9) 0.2894(9) 0.2966(8) 0.095(3) Uani 0.484(9) 1 d . . P B 2
C7A C 0.412(2) 0.653(2) 0.270(2) 0.119(7) Uani 0.484(9) 1 d . . P B 2
H7AA H 0.346565 0.701438 0.246651 0.142 Uiso 0.484(9) 1 calc R U P B 2
H7AB H 0.480339 0.687522 0.333691 0.142 Uiso 0.484(9) 1 calc R U P B 2
Cl1 Cl 0.8287(7) 0.4679(6) 0.5071(6) 0.153(2) Uani 0.652(11) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ni1 S6 176.77(4) . . ?
S2 Ni1 S1 92.88(4) . . ?
S2 Ni1 S7 86.27(4) . . ?
S1 Ni1 S6 88.04(3) . . ?
S7 Ni1 S6 92.92(4) . . ?
S7 Ni1 S1 177.83(4) . . ?
C18 S6 Ni1 102.08(11) . . ?
C16 S2 Ni1 102.63(12) . . ?
C15 S1 Ni1 102.57(13) . . ?
C19 S7 Ni1 102.84(12) . . ?
C20 S8 C18 98.14(16) . . ?
C19 S9 C20 97.86(17) . . ?
C17 S4 C16 98.33(18) . . ?
C17 S3 C15 97.57(18) . . ?
S6 C18 S8 123.44(19) . . ?
C19 C18 S6 121.7(3) . . ?
C19 C18 S8 114.8(3) . . ?
S7 C19 S9 123.31(19) . . ?
C18 C19 S7 120.3(3) . . ?
C18 C19 S9 116.4(3) . . ?
S1 C15 S3 123.1(2) . . ?
C16 C15 S1 120.0(3) . . ?
C16 C15 S3 116.9(3) . . ?
S3 C17 S4 112.6(2) . . ?
S5 C17 S4 123.2(2) . . ?
S5 C17 S3 124.2(2) . . ?
S8 C20 S9 112.7(2) . . ?
S10 C20 S8 123.8(2) . . ?
S10 C20 S9 123.4(2) . . ?
S2 C16 S4 123.5(2) . . ?
C15 C16 S2 121.9(3) . . ?
C15 C16 S4 114.6(3) . . ?
C11 O4 C10 123.4(11) . . ?
C5 O1 C4 123.3(19) . . ?
C8 O3 C9 111.7(13) . . ?
C14 O6 C3 118.3(9) . . ?
C2 C1 N1 112.0(4) . . ?
C2A C1 N1 112.0(7) . . ?
C4 C3 O6 117.6(7) . . ?
C14A C3 O1A 116.5(7) . . ?
C13 O5 C12 112.5(12) . . ?
C7 O2 C6 111.0(15) . . ?
O3 C9 C10 107.4(13) . . ?
C6 C5 O1 121(2) . . ?
O5 C13 C14 106.4(10) . . ?
O6 C14 C13 109.9(12) . . ?
C3 C4 O1 113.7(16) . . ?
O2 C7 C8 109.2(16) . . ?
C1 C2 Cl1 114.4(7) . . ?
C11 C12 O5 113.9(14) . . ?
C5 C6 O2 108.8(15) . . ?
C1 C2A Cl1A 121.7(10) . . ?
O3 C8 C7 108.9(13) . . ?
O4 C10 C9 110.9(16) . . ?
C12A O5A C11 124.3(13) . . ?
C10A O4A C9A 111.2(16) . . ?
C11 C10A O4A 114.4(18) . . ?
O4A C9A C8A 110.0(13) . . ?
C12 C11 O4 117.9(8) . . ?
C10A C11 O5A 120.7(9) . . ?
O3A C8A C9A 109.1(15) . . ?
C8A O3A C7A 111.8(17) . . ?
O5A C12A C13A 109.6(14) . . ?
O6A C13A C12A 108.0(12) . . ?
O2A C6A C7A 111.1(15) . . ?
C13A O6A C14A 110.3(14) . . ?
C6A O2A C5A 119.8(15) . . ?
C3 C14A O6A 114.7(13) . . ?
C5A C4A O1A 111(2) . . ?
C4A C5A O2A 116.4(14) . . ?
C4A O1A C3 117.5(12) . . ?
O3A C7A C6A 107.4(16) . . ?
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 2.1651(9) . ?
Ni1 S2 2.1570(9) . ?
Ni1 S1 2.1603(11) . ?
Ni1 S7 2.1588(11) . ?
S6 C18 1.708(4) . ?
S2 C16 1.696(4) . ?
S1 C15 1.722(3) . ?
S7 C19 1.710(3) . ?
S8 C18 1.747(3) . ?
S8 C20 1.725(4) . ?
S9 C19 1.730(4) . ?
S9 C20 1.732(3) . ?
S4 C17 1.732(4) . ?
S4 C16 1.738(3) . ?
S3 C15 1.732(4) . ?
S3 C17 1.725(4) . ?
S10 C20 1.642(4) . ?
S5 C17 1.637(4) . ?
Cl1A C2A 1.869(17) . ?
N1 C1 1.479(5) . ?
C18 C19 1.374(5) . ?
C15 C16 1.370(5) . ?
O4 C10 1.44(2) . ?
O4 C11 1.411(13) . ?
O1 C5 1.36(4) . ?
O1 C4 1.397(17) . ?
O3 C9 1.40(2) . ?
O3 C8 1.39(2) . ?
O6 C3 1.419(9) . ?
O6 C14 1.374(15) . ?
C1 C2 1.460(9) . ?
C1 C2A 1.407(14) . ?
C3 C4 1.308(16) . ?
C3 C14A 1.307(15) . ?
C3 O1A 1.496(13) . ?
O5 C13 1.375(18) . ?
O5 C12 1.438(17) . ?
O2 C7 1.40(3) . ?
O2 C6 1.46(2) . ?
C9 C10 1.49(3) . ?
C5 C6 1.31(3) . ?
C13 C14 1.538(17) . ?
C7 C8 1.53(3) . ?
C2 Cl1 1.597(10) . ?
C12 C11 1.297(16) . ?
O5A C11 1.445(13) . ?
O5A C12A 1.39(2) . ?
O4A C10A 1.393(19) . ?
O4A C9A 1.44(2) . ?
C10A C11 1.26(2) . ?
C9A C8A 1.47(3) . ?
C8A O3A 1.401(19) . ?
O3A C7A 1.41(3) . ?
C12A C13A 1.53(2) . ?
C13A O6A 1.38(2) . ?
C6A O2A 1.40(3) . ?
C6A C7A 1.54(3) . ?
O6A C14A 1.407(17) . ?
O2A C5A 1.48(3) . ?
C4A C5A 1.30(4) . ?
C4A O1A 1.43(2) . ?
