#------------------------------------------------------------------------------
#$Date: 2017-11-04 08:06:15 +0200 (Sat, 04 Nov 2017) $
#$Revision: 202593 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/94/7229492.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_7229492
loop_
_publ_author_name
'Kawazu, Yutaro'
'Hoke, Hiroshi'
'Yamada, Yasunori'
'Umecky, Tatsuya'
'Ozutsumi , Kazuhiko'
'Takamuku, Toshiyuki'
_publ_section_title
;
 Complex Formation of Nickel(II) with Dimethyl Sulfoxide, Methanol, and
 Acetonitrile in TFSA−--based Ionic Liquid of [C2mim][TFSA]
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/C7CP06469A
_journal_year                    2017
_chemical_formula_moiety         'C16 H36 F12 N2 Ni O14 S10'
_chemical_formula_sum            'C16 H36 F12 N2 Ni O14 S10'
_chemical_formula_weight         1087.75
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-09-24 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                108.151(5)
_cell_angle_beta                 91.018(3)
_cell_angle_gamma                101.503(5)
_cell_formula_units_Z            1
_cell_length_a                   8.102(2)
_cell_length_b                   10.826(4)
_cell_length_c                   12.605(4)
_cell_measurement_reflns_used    3828
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.15
_cell_volume                     1025.7(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18659
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             554.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4687
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0368P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                4028
_reflns_number_total             4687
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c7cp06469a2.cif
_cod_data_source_block           140228d
_cod_original_cell_volume        1025.7(5)
_cod_database_code               7229492
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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_multiplicity
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.0 0.5 0.5 0.01202(7) Uani 1 1 2 d .
S1 S 0.22525(4) 0.78470(4) 0.58958(3) 0.01642(8) Uani 1 2 0 d .
S2 S 0.26530(4) 0.34564(4) 0.37825(3) 0.01653(8) Uani 1 2 0 d .
S3 S -0.01858(5) 0.45485(4) 0.72912(3) 0.01752(9) Uani 1 2 0 d .
S4 S 0.26249(5) 0.92556(4) 0.21529(3) 0.01787(9) Uani 1 2 0 d .
S5 S 0.44453(5) 0.72403(4) 0.17288(3) 0.01965(9) Uani 1 2 0 d .
F1 F 0.14353(14) 1.06562(10) 0.11207(8) 0.0344(2) Uani 1 2 0 d .
F2 F 0.00427(13) 0.86211(11) 0.06694(8) 0.0378(3) Uani 1 2 0 d .
F3 F 0.24520(14) 0.90780(10) 0.00257(7) 0.0337(2) Uani 1 2 0 d .
F4 F 0.58245(14) 0.85933(10) 0.04529(9) 0.0390(3) Uani 1 2 0 d .
F5 F 0.42806(13) 0.66759(11) -0.04485(8) 0.0364(2) Uani 1 2 0 d .
F6 F 0.67381(12) 0.68172(11) 0.03184(8) 0.0368(2) Uani 1 2 0 d .
O1 O 0.06085(12) 0.69901(9) 0.52162(8) 0.0164(2) Uani 1 2 0 d .
O2 O 0.24247(12) 0.48115(10) 0.45330(8) 0.0172(2) Uani 1 2 0 d .
O3 O 0.08402(13) 0.53633(10) 0.66386(8) 0.0185(2) Uani 1 2 0 d .
O4 O 0.13900(15) 0.94408(12) 0.29523(9) 0.0273(3) Uani 1 2 0 d .
O5 O 0.41787(14) 1.02267(11) 0.23881(10) 0.0283(3) Uani 1 2 0 d .
O6 O 0.40172(15) 0.58496(11) 0.15564(10) 0.0307(3) Uani 1 2 0 d .
O7 O 0.57036(15) 0.80653(12) 0.26085(9) 0.0310(3) Uani 1 2 0 d .
N1 N 0.27563(16) 0.77506(12) 0.17013(10) 0.0194(3) Uani 1 2 0 d .
C1 C 0.1649(2) 0.87760(17) 0.71970(13) 0.0292(4) Uani 1 2 0 d .
C2 C 0.2818(3) 0.9115(2) 0.52947(16) 0.0492(6) Uani 1 2 0 d .
C3 C 0.45641(19) 0.38046(16) 0.31490(12) 0.0218(3) Uani 1 2 0 d .
C4 C 0.3375(2) 0.26824(16) 0.47057(13) 0.0239(3) Uani 1 2 0 d .
C5 C 0.1242(2) 0.36656(18) 0.76614(16) 0.0330(4) Uani 1 2 0 d .
C6 C -0.0190(2) 0.57326(18) 0.86408(13) 0.0302(4) Uani 1 2 0 d .
C7 C 0.1588(2) 0.94043(16) 0.09126(13) 0.0233(3) Uani 1 2 0 d .
C8 C 0.5371(2) 0.73427(16) 0.04394(13) 0.0240(3) Uani 1 2 0 d .
H1 H 0.26374 0.94293 0.76338 0.0350 Uiso 1 2 0 calc R
H2 H 0.11928 0.81732 0.76126 0.0350 Uiso 1 2 0 calc R
H3 H 0.07829 0.92395 0.70647 0.0350 Uiso 1 2 0 calc R
H4 H 0.18494 0.95189 0.52517 0.0591 Uiso 1 2 0 calc R
H5 H 0.31575 0.87387 0.45394 0.0591 Uiso 1 2 0 calc R
H6 H 0.37633 0.9795 0.57573 0.0591 Uiso 1 2 0 calc R
H7 H 0.54925 0.42682 0.37339 0.0262 Uiso 1 2 0 calc R
H8 H 0.44345 0.43686 0.26909 0.0262 Uiso 1 2 0 calc R
H9 H 0.48163 0.29683 0.26738 0.0262 Uiso 1 2 0 calc R
H10 H 0.24794 0.24988 0.5183 0.0287 Uiso 1 2 0 calc R
H11 H 0.43762 0.32774 0.51754 0.0287 Uiso 1 2 0 calc R
H12 H 0.36659 0.18456 0.42663 0.0287 Uiso 1 2 0 calc R
H13 H 0.13694 0.29293 0.70017 0.0396 Uiso 1 2 0 calc R
H14 H 0.07975 0.33114 0.82507 0.0396 Uiso 1 2 0 calc R
H15 H 0.23442 0.427 0.79355 0.0396 Uiso 1 2 0 calc R
H16 H -0.0686 0.52712 0.91541 0.0362 Uiso 1 2 0 calc R
H17 H -0.08587 0.63732 0.85823 0.0362 Uiso 1 2 0 calc R
H18 H 0.09734 0.62042 0.89276 0.0362 Uiso 1 2 0 calc R
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ni1 O1 180.00(6) yes . 2_566
O1 Ni1 O2 90.64(4) yes . .
O1 Ni1 O2 89.36(4) yes . 2_566
O1 Ni1 O3 90.36(4) yes . .
O1 Ni1 O3 89.64(4) yes . 2_566
O1 Ni1 O2 89.36(4) yes 2_566 .
O1 Ni1 O2 90.64(4) yes 2_566 2_566
O1 Ni1 O3 89.64(4) yes 2_566 .
O1 Ni1 O3 90.36(4) yes 2_566 2_566
O2 Ni1 O2 180.00(6) yes . 2_566
O2 Ni1 O3 89.29(4) yes . .
O2 Ni1 O3 90.71(4) yes . 2_566
O2 Ni1 O3 90.71(4) yes 2_566 .
O2 Ni1 O3 89.29(4) yes 2_566 2_566
O3 Ni1 O3 180.00(6) yes . 2_566
O1 S1 C1 105.77(7) yes . .
O1 S1 C2 103.99(8) yes . .
C1 S1 C2 99.79(9) yes . .
O2 S2 C3 104.97(7) yes . .
O2 S2 C4 105.55(7) yes . .
C3 S2 C4 98.94(8) yes . .
O3 S3 C5 104.36(8) yes . .
O3 S3 C6 103.76(8) yes . .
C5 S3 C6 98.08(9) yes . .
O4 S4 O5 117.89(7) yes . .
O4 S4 N1 110.82(8) yes . .
O4 S4 C7 103.33(8) yes . .
O5 S4 N1 116.70(7) yes . .
O5 S4 C7 105.08(8) yes . .
N1 S4 C7 100.17(7) yes . .
O6 S5 O7 118.82(8) yes . .
O6 S5 N1 108.36(7) yes . .
O6 S5 C8 103.43(7) yes . .
O7 S5 N1 115.23(7) yes . .
O7 S5 C8 104.77(7) yes . .
N1 S5 C8 104.44(8) yes . .
Ni1 O1 S1 119.93(7) yes . .
Ni1 O2 S2 118.18(5) yes . .
Ni1 O3 S3 117.72(5) yes . .
S4 N1 S5 124.70(7) yes . .
S4 C7 F1 108.99(9) yes . .
S4 C7 F2 110.54(13) yes . .
S4 C7 F3 112.10(13) yes . .
F1 C7 F2 108.16(15) yes . .
F1 C7 F3 108.64(15) yes . .
F2 C7 F3 108.31(11) yes . .
S5 C8 F4 111.38(10) yes . .
S5 C8 F5 110.94(11) yes . .
S5 C8 F6 109.86(13) yes . .
F4 C8 F5 108.09(15) yes . .
F4 C8 F6 108.32(13) yes . .
F5 C8 F6 108.14(12) yes . .
S1 C1 H1 109.475 no . .
S1 C1 H2 109.473 no . .
S1 C1 H3 109.475 no . .
H1 C1 H2 109.465 no . .
H1 C1 H3 109.468 no . .
H2 C1 H3 109.471 no . .
S1 C2 H4 109.470 no . .
S1 C2 H5 109.468 no . .
S1 C2 H6 109.468 no . .
H4 C2 H5 109.474 no . .
H4 C2 H6 109.474 no . .
H5 C2 H6 109.474 no . .
S2 C3 H7 109.474 no . .
S2 C3 H8 109.472 no . .
S2 C3 H9 109.468 no . .
H7 C3 H8 109.476 no . .
H7 C3 H9 109.465 no . .
H8 C3 H9 109.472 no . .
S2 C4 H10 109.468 no . .
S2 C4 H11 109.470 no . .
S2 C4 H12 109.471 no . .
H10 C4 H11 109.472 no . .
H10 C4 H12 109.471 no . .
H11 C4 H12 109.476 no . .
S3 C5 H13 109.473 no . .
S3 C5 H14 109.471 no . .
S3 C5 H15 109.470 no . .
H13 C5 H14 109.471 no . .
H13 C5 H15 109.468 no . .
H14 C5 H15 109.474 no . .
S3 C6 H16 109.475 no . .
S3 C6 H17 109.469 no . .
S3 C6 H18 109.471 no . .
H16 C6 H17 109.470 no . .
H16 C6 H18 109.471 no . .
H17 C6 H18 109.471 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ni1 O1 2.0408(12) yes .
Ni1 O1 2.0408(12) yes 2_566
Ni1 O2 2.0912(11) yes .
Ni1 O2 2.0912(11) yes 2_566
Ni1 O3 2.0546(12) yes .
Ni1 O3 2.0546(12) yes 2_566
S1 O1 1.5297(9) yes .
S1 C1 1.7713(16) yes .
S1 C2 1.754(2) yes .
S2 O2 1.5268(11) yes .
S2 C3 1.7821(16) yes .
S2 C4 1.782(2) yes .
S3 O3 1.5263(12) yes .
S3 C5 1.780(2) yes .
S3 C6 1.7834(16) yes .
S4 O4 1.4306(13) yes .
S4 O5 1.4292(11) yes .
S4 N1 1.5759(14) yes .
S4 C7 1.8275(19) yes .
S5 O6 1.4211(13) yes .
S5 O7 1.4305(11) yes .
S5 N1 1.5782(15) yes .
S5 C8 1.8272(18) yes .
F1 C7 1.330(2) yes .
F2 C7 1.3348(18) yes .
F3 C7 1.3209(19) yes .
F4 C8 1.325(2) yes .
F5 C8 1.3271(17) yes .
F6 C8 1.333(2) yes .
C1 H1 0.980 no .
C1 H2 0.980 no .
C1 H3 0.980 no .
C2 H4 0.980 no .
C2 H5 0.980 no .
C2 H6 0.980 no .
C3 H7 0.980 no .
C3 H8 0.980 no .
C3 H9 0.980 no .
C4 H10 0.980 no .
C4 H11 0.980 no .
C4 H12 0.980 no .
C5 H13 0.980 no .
C5 H14 0.980 no .
C5 H15 0.980 no .
C6 H16 0.980 no .
C6 H17 0.980 no .
C6 H18 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Ni1 S1 3.1016(9) no 2_566
Ni1 S2 3.1176(7) no 2_566
Ni1 S3 3.0770(10) no 2_566
S1 O2 3.2317(14) no .
S1 O3 3.1297(15) no .
S2 O1 2.9662(12) no 2_566
S2 O3 3.4257(15) no 2_566
S3 O1 3.0553(13) no 2_566
S3 O2 3.2254(14) no 2_566
S4 F4 3.4361(14) no .
S4 O7 3.1471(16) no .
S5 O5 3.1306(16) no .
F1 O4 2.9899(19) no .
F1 O5 2.9082(19) no .
F2 O4 2.8584(17) no .
F2 N1 2.984(2) no .
F3 F4 2.9541(19) no .
F3 F5 3.1487(19) no .
F3 O5 3.0368(16) no .
F3 N1 2.933(2) no .
F3 C8 3.425(2) no .
F4 O5 3.0370(17) no .
F4 O7 2.9452(19) no .
F4 N1 3.1011(18) no .
F5 O6 2.930(2) no .
F5 N1 2.9916(17) no .
F6 O6 2.9346(17) no .
F6 O7 2.9948(16) no .
O1 C4 3.316(2) no 2_566
O3 C1 3.460(2) no .
O5 O7 2.937(2) no .
S1 O5 3.4570(13) no 2_676
S3 O6 3.4566(15) no 2_566
S3 N1 3.4844(16) no 2_566
F1 F1 3.3701(16) no 2_575
F1 F2 2.9181(18) no 2_575
F1 F3 3.5424(18) no 2_575
F1 F4 3.1566(17) no 2_675
F1 C1 3.333(2) no 2_576
F1 C7 3.490(2) no 2_575
F2 F1 2.9181(18) no 2_575
F2 F4 3.4169(19) no 1_455
F2 F6 2.9175(15) no 1_455
F2 C6 3.334(2) no 1_554
F3 F1 3.5424(18) no 2_575
F3 F4 2.8710(17) no 2_675
F3 C1 3.514(2) no 1_554
F4 F1 3.1566(17) no 2_675
F4 F2 3.4169(19) no 1_655
F4 F3 2.8710(17) no 2_675
F4 C7 3.563(2) no 2_675
F5 O6 3.2435(18) no 2_665
F5 C3 3.455(2) no 2_665
F6 F2 2.9175(15) no 1_655
F6 O6 3.0475(15) no 2_665
F6 C5 3.234(3) no 2_666
F6 C6 3.443(2) no 1_654
O2 C3 3.5065(18) no 2_666
O4 C1 3.454(3) no 2_576
O4 C2 3.297(3) no .
O4 C4 3.5464(19) no 1_565
O4 C5 3.452(2) no 2_566
O5 S1 3.4570(13) no 2_676
O5 C1 3.316(2) no 2_676
O5 C2 3.566(3) no 2_676
O5 C4 3.456(2) no 1_565
O6 S3 3.4566(15) no 2_566
O6 F5 3.2435(18) no 2_665
O6 F6 3.0475(15) no 2_665
O6 C3 3.501(2) no .
O6 C6 3.194(2) no 2_566
O7 C1 3.590(2) no 2_676
O7 C2 3.338(2) no 2_676
O7 C5 3.352(3) no 2_666
N1 S3 3.4844(16) no 2_566
N1 C5 3.517(2) no 2_566
C1 F1 3.333(2) no 2_576
C1 F3 3.514(2) no 1_556
C1 O4 3.454(3) no 2_576
C1 O5 3.316(2) no 2_676
C1 O7 3.590(2) no 2_676
C2 O4 3.297(3) no .
C2 O5 3.566(3) no 2_676
C2 O7 3.338(2) no 2_676
C3 F5 3.455(2) no 2_665
C3 O2 3.5065(18) no 2_666
C3 O6 3.501(2) no .
C4 O4 3.5464(19) no 1_545
C4 O5 3.456(2) no 1_545
C5 F6 3.234(3) no 2_666
C5 O4 3.452(2) no 2_566
C5 O7 3.352(3) no 2_666
C5 N1 3.517(2) no 2_566
C6 F2 3.334(2) no 1_556
C6 F6 3.443(2) no 1_456
C6 O6 3.194(2) no 2_566
C7 F1 3.490(2) no 2_575
C7 F4 3.563(2) no 2_675
S2 H2 3.4049 no 2_566
S2 H3 3.4813 no 2_566
S2 H17 3.3658 no 2_566
O1 H1 3.4697 no .
O1 H2 2.8785 no .
O1 H3 2.7740 no .
O1 H4 2.7077 no .
O1 H5 2.8436 no .
O1 H6 3.4309 no .
O1 H10 2.7384 no 2_566
O1 H13 3.2311 no 2_566
O2 H7 2.8002 no .
O2 H8 2.8328 no .
O2 H9 3.4667 no .
O2 H10 2.8745 no .
O2 H11 2.7845 no .
O2 H12 3.4729 no .
O3 H2 2.8560 no .
O3 H10 3.5959 no .
O3 H13 2.9209 no .
O3 H14 3.4423 no .
O3 H15 2.6959 no .
O3 H16 3.4467 no .
O3 H17 2.8537 no .
O3 H18 2.7347 no .
C1 H4 2.8065 no .
C1 H5 3.5775 no .
C1 H6 2.8370 no .
C2 H1 2.8706 no .
C2 H2 3.5730 no .
C2 H3 2.7833 no .
C3 H10 3.5895 no .
C3 H11 2.7858 no .
C3 H12 2.8797 no .
C4 H7 2.7571 no .
C4 H8 3.5861 no .
C4 H9 2.9113 no .
C4 H13 3.3084 no .
C5 H10 3.2432 no .
C5 H16 2.8548 no .
C5 H17 3.5742 no .
C5 H18 2.7686 no .
C6 H2 3.3046 no .
C6 H13 3.5762 no .
C6 H14 2.7927 no .
C6 H15 2.8277 no .
H1 H4 3.0937 no .
H1 H6 2.6645 no .
H2 H17 2.8842 no .
H2 H18 3.0633 no .
H3 H4 2.5411 no .
H3 H6 3.0146 no .
H7 H11 2.4811 no .
H7 H12 3.0171 no .
H8 H17 3.1173 no 2_566
H9 H11 3.1004 no .
H9 H12 2.7405 no .
H10 H13 2.4199 no .
H10 H15 3.4174 no .
H11 H13 3.4277 no .
H14 H16 2.6083 no .
H14 H18 2.9511 no .
H15 H16 3.1176 no .
H15 H18 2.5548 no .
S1 H7 3.3322 no 2_666
S1 H9 3.3682 no 2_666
S1 H11 3.3464 no 2_666
S1 H12 3.2734 no 2_666
S2 H7 3.4173 no 2_666
S4 H3 3.4841 no 2_576
S4 H5 3.2631 no .
S4 H12 3.1612 no 1_565
S4 H14 3.4155 no 2_566
S5 H15 3.4214 no 2_666
S5 H16 3.5495 no 2_566
F1 H2 2.9369 no 2_576
F1 H3 2.9224 no 2_576
F1 H9 3.4093 no 1_565
F1 H17 3.2490 no 2_576
F2 H1 3.5950 no 2_576
F2 H3 3.2455 no 2_576
F2 H14 2.8165 no 2_566
F2 H16 3.4553 no 1_554
F2 H17 2.9344 no 1_554
F2 H18 3.0825 no 1_554
F3 H1 3.1568 no 1_554
F3 H2 2.9812 no 1_554
F3 H17 3.5290 no 1_554
F3 H18 2.9668 no 1_554
F4 H1 2.7504 no 2_676
F5 H8 2.9890 no 2_665
F5 H9 3.0308 no 2_665
F5 H15 2.8889 no 1_554
F5 H18 2.6810 no 1_554
F6 H13 3.5928 no 2_666
F6 H14 2.7200 no 2_666
F6 H15 2.9474 no 2_666
F6 H16 3.0466 no 1_654
F6 H17 2.9462 no 1_654
O2 H7 2.5407 no 2_666
O2 H11 2.9132 no 2_666
O3 H7 2.9835 no 2_666
O3 H9 3.5747 no 2_666
O4 H3 2.4823 no 2_576
O4 H4 2.8884 no .
O4 H5 2.8125 no .
O4 H10 3.5485 no 1_565
O4 H12 2.8655 no 1_565
O4 H13 3.0650 no 2_566
O4 H14 3.0498 no 2_566
O5 H1 2.5336 no 2_676
O5 H5 3.5921 no .
O5 H6 2.8561 no 2_676
O5 H9 2.8145 no 1_565
O5 H12 2.5670 no 1_565
O6 H8 2.5214 no .
O6 H15 3.0420 no 2_666
O6 H16 2.7367 no 2_566
O6 H17 3.1041 no 2_566
O7 H1 2.8867 no 2_676
O7 H3 3.5613 no 2_676
O7 H4 3.3753 no 2_676
O7 H5 3.2223 no .
O7 H6 2.5282 no 2_676
O7 H10 3.4003 no 2_666
O7 H11 3.5241 no 2_666
O7 H13 2.8863 no 2_666
O7 H14 3.4955 no 2_666
O7 H15 3.1491 no 2_666
N1 H5 3.3888 no .
N1 H14 2.8887 no 2_566
N1 H16 3.1980 no 2_566
N1 H18 3.5103 no 1_554
C2 H5 3.5673 no 2_676
C2 H6 3.2595 no 2_676
C2 H12 3.5358 no 1_565
C2 H12 3.3144 no 2_666
C3 H11 3.1423 no 2_666
C3 H15 3.5075 no 2_666
C4 H7 3.2080 no 2_666
C6 H16 3.3955 no 2_567
C7 H3 3.3635 no 2_576
C7 H18 3.5181 no 1_554
H1 F2 3.5950 no 2_576
H1 F3 3.1568 no 1_556
H1 F4 2.7504 no 2_676
H1 O5 2.5336 no 2_676
H1 O7 2.8867 no 2_676
H1 H9 3.5609 no 2_666
H2 F1 2.9369 no 2_576
H2 F3 2.9812 no 1_556
H3 S4 3.4841 no 2_576
H3 F1 2.9224 no 2_576
H3 F2 3.2455 no 2_576
H3 O4 2.4823 no 2_576
H3 O7 3.5613 no 2_676
H3 C7 3.3635 no 2_576
H4 O4 2.8884 no .
H4 O7 3.3753 no 2_676
H4 H4 3.4723 no 2_576
H4 H10 3.1928 no 1_565
H4 H12 3.2541 no 1_565
H5 S4 3.2631 no .
H5 O4 2.8125 no .
H5 O5 3.5921 no .
H5 O7 3.2223 no .
H5 N1 3.3888 no .
H5 C2 3.5673 no 2_676
H5 H5 3.5170 no 2_676
H5 H6 2.7761 no 2_676
H5 H11 3.3299 no 2_666
H5 H12 3.4315 no 1_565
H5 H12 3.2241 no 2_666
H6 O5 2.8561 no 2_676
H6 O7 2.5282 no 2_676
H6 C2 3.2595 no 2_676
H6 H5 2.7761 no 2_676
H6 H6 2.8577 no 2_676
H6 H10 3.5612 no 1_565
H6 H12 3.3363 no 1_565
H6 H12 2.9897 no 2_666
H7 S1 3.3322 no 2_666
H7 S2 3.4173 no 2_666
H7 O2 2.5407 no 2_666
H7 O3 2.9835 no 2_666
H7 C4 3.2080 no 2_666
H7 H7 3.2832 no 2_666
H7 H10 3.3858 no 2_666
H7 H11 2.5628 no 2_666
H7 H15 3.3323 no 2_666
H8 F5 2.9890 no 2_665
H8 O6 2.5214 no .
H8 H11 3.0520 no 2_666
H8 H15 2.9784 no 2_666
H9 S1 3.3682 no 2_666
H9 F1 3.4093 no 1_545
H9 F5 3.0308 no 2_665
H9 O3 3.5747 no 2_666
H9 O5 2.8145 no 1_545
H9 H1 3.5609 no 2_666
H10 O4 3.5485 no 1_545
H10 O7 3.4003 no 2_666
H10 H4 3.1928 no 1_545
H10 H6 3.5612 no 1_545
H10 H7 3.3858 no 2_666
H11 S1 3.3464 no 2_666
H11 O2 2.9132 no 2_666
H11 O7 3.5241 no 2_666
H11 C3 3.1423 no 2_666
H11 H5 3.3299 no 2_666
H11 H7 2.5628 no 2_666
H11 H8 3.0520 no 2_666
H12 S1 3.2734 no 2_666
H12 S4 3.1612 no 1_545
H12 O4 2.8655 no 1_545
H12 O5 2.5670 no 1_545
H12 C2 3.5358 no 1_545
H12 C2 3.3144 no 2_666
H12 H4 3.2541 no 1_545
H12 H5 3.4315 no 1_545
H12 H5 3.2241 no 2_666
H12 H6 3.3363 no 1_545
H12 H6 2.9897 no 2_666
H13 F6 3.5928 no 2_666
H13 O4 3.0650 no 2_566
H13 O7 2.8863 no 2_666
H14 S4 3.4155 no 2_566
H14 F2 2.8165 no 2_566
H14 F6 2.7200 no 2_666
H14 O4 3.0498 no 2_566
H14 O7 3.4955 no 2_666
H14 N1 2.8887 no 2_566
H14 H16 3.1626 no 2_567
H15 S5 3.4214 no 2_666
H15 F5 2.8889 no 1_556
H15 F6 2.9474 no 2_666
H15 O6 3.0420 no 2_666
H15 O7 3.1491 no 2_666
H15 C3 3.5075 no 2_666
H15 H7 3.3323 no 2_666
H15 H8 2.9784 no 2_666
H16 S5 3.5495 no 2_566
H16 F2 3.4553 no 1_556
H16 F6 3.0466 no 1_456
H16 O6 2.7367 no 2_566
H16 N1 3.1980 no 2_566
H16 C6 3.3955 no 2_567
H16 H14 3.1626 no 2_567
H16 H16 2.6617 no 2_567
H16 H18 3.2757 no 2_567
H17 F1 3.2490 no 2_576
H17 F2 2.9344 no 1_556
H17 F3 3.5290 no 1_556
H17 F6 2.9462 no 1_456
H17 O6 3.1041 no 2_566
H18 F2 3.0825 no 1_556
H18 F3 2.9668 no 1_556
H18 F5 2.6810 no 1_556
H18 N1 3.5103 no 1_556
H18 C7 3.5181 no 1_556
H18 H16 3.2757 no 2_567
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Ni1 O2 S2 -154.52(7) no . . .
O2 Ni1 O1 S1 -48.41(7) no . . .
O1 Ni1 O2 S2 -25.48(7) no . 2_566 2_566
O2 Ni1 O1 S1 131.59(7) no 2_566 . .
O1 Ni1 O3 S3 140.04(7) no . . .
O3 Ni1 O1 S1 40.88(7) no . . .
O1 Ni1 O3 S3 39.96(7) no . 2_566 2_566
O3 Ni1 O1 S1 -139.12(7) no 2_566 . .
O1 Ni1 O2 S2 25.48(7) no 2_566 . .
O2 Ni1 O1 S1 -131.59(7) no . 2_566 2_566
O1 Ni1 O2 S2 154.52(7) no 2_566 2_566 2_566
O2 Ni1 O1 S1 48.41(7) no 2_566 2_566 2_566
O1 Ni1 O3 S3 -39.96(7) no 2_566 . .
O3 Ni1 O1 S1 139.12(7) no . 2_566 2_566
O1 Ni1 O3 S3 -140.04(7) no 2_566 2_566 2_566
O3 Ni1 O1 S1 -40.88(7) no 2_566 2_566 2_566
O2 Ni1 O3 S3 -129.33(7) no . . .
O3 Ni1 O2 S2 115.13(7) no . . .
O2 Ni1 O3 S3 -50.67(7) no . 2_566 2_566
O3 Ni1 O2 S2 -64.87(7) no 2_566 . .
O2 Ni1 O3 S3 50.67(7) no 2_566 . .
O3 Ni1 O2 S2 64.87(7) no . 2_566 2_566
O2 Ni1 O3 S3 129.33(7) no 2_566 2_566 2_566
O3 Ni1 O2 S2 -115.13(7) no 2_566 2_566 2_566
C1 S1 O1 Ni1 -105.30(9) no . . .
C2 S1 O1 Ni1 150.08(9) no . . .
C3 S2 O2 Ni1 158.76(8) no . . .
C4 S2 O2 Ni1 -97.28(8) no . . .
C5 S3 O3 Ni1 118.62(8) no . . .
C6 S3 O3 Ni1 -139.14(8) no . . .
O4 S4 N1 S5 -125.43(10) no . . .
O4 S4 C7 F1 68.44(11) no . . .
O4 S4 C7 F2 -50.30(12) no . . .
O4 S4 C7 F3 -171.25(10) no . . .
O5 S4 N1 S5 13.28(14) no . . .
O5 S4 C7 F1 -55.73(12) no . . .
O5 S4 C7 F2 -174.47(10) no . . .
O5 S4 C7 F3 64.58(11) no . . .
N1 S4 C7 F1 -177.13(10) no . . .
N1 S4 C7 F2 64.13(11) no . . .
N1 S4 C7 F3 -56.82(11) no . . .
C7 S4 N1 S5 125.98(10) no . . .
O6 S5 N1 S4 163.68(10) no . . .
O6 S5 C8 F4 179.02(10) no . . .
O6 S5 C8 F5 58.56(13) no . . .
O6 S5 C8 F6 -60.95(10) no . . .
O7 S5 N1 S4 27.79(13) no . . .
O7 S5 C8 F4 -55.84(13) no . . .
O7 S5 C8 F5 -176.30(11) no . . .
O7 S5 C8 F6 64.18(11) no . . .
N1 S5 C8 F4 65.70(11) no . . .
N1 S5 C8 F5 -54.76(13) no . . .
N1 S5 C8 F6 -174.28(8) no . . .
C8 S5 N1 S4 -86.56(11) no . . .
