#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:33:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179335 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/32/4323241.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_4323241
loop_
_publ_author_name
'Rema Devy'
'Jagadese J. Vittal'
'Philip A. W. Dean'
_publ_contact_author
; 
     Dr. Jagadese J. Vittal
     Department of Chemistry
     National University of Singapore
     SINGAPORE 119 260
;
_publ_contact_author_email       chmjjv@.nus.sg
_publ_contact_author_fax         '(65) 779 1691'
_publ_contact_author_phone       '(65) 874 2975'
_publ_section_title
;
 Synthesis and Stereochemistry of Homoleptic Transition Metal Thiobenzoate
 Complexes, (Ph4P)[M(SC{O}Ph)3] (M = Mn, Co, and Ni)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6939
_journal_page_last               6941
_journal_paper_doi               10.1021/ic980394j
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        'see text'
_chemical_formula_structural     '(Ph~4~P)[Ni(SCOPh)~3~] '
_chemical_formula_sum            'C45 H35 Ni O3 P S3'
_chemical_formula_weight         809.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.2343(2)
_cell_length_b                   13.2343(2)
_cell_length_c                   19.7741(2)
_cell_measurement_reflns_used    3423
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.27
_cell_measurement_theta_min      2.05
_cell_volume                     2999.36(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXTL (Siemens, 1996)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Siemens SMART CCD System'
_diffrn_measurement_method       'frames ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6310
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       'distorted cube'
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2825
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_obs          0.0462
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0465P)²+0.9574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1051
_refine_ls_wR_factor_obs         0.0961
_reflns_number_observed          2174
_reflns_number_total             2825
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980394j_1.cif
_cod_data_source_block           jj1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.9574P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.9574P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4323241
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 0.0000 0.0000 0.45426(3) 0.0611(3) Uani 1 d S .
S1 S 0.18732(11) 0.12194(10) 0.50734(6) 0.0812(3) Uani 1 d . .
O1 O 0.1012(2) 0.1547(2) 0.39969(12) 0.0627(6) Uani 1 d . .
C1 C 0.1852(3) 0.2024(3) 0.4406(2) 0.0590(8) Uani 1 d . .
C2 C 0.2773(3) 0.3248(3) 0.4299(2) 0.0631(9) Uani 1 d . .
C3 C 0.2781(4) 0.3811(4) 0.3714(3) 0.0840(12) Uani 1 d . .
H3 H 0.2221(4) 0.3412(4) 0.3383(3) 0.101 Uiso 1 calc R .
C4 C 0.3620(5) 0.4972(5) 0.3612(3) 0.109(2) Uani 1 d . .
H4 H 0.3639(5) 0.5340(5) 0.3208(3) 0.131 Uiso 1 calc R .
C5 C 0.4410(5) 0.5569(5) 0.4105(4) 0.119(2) Uani 1 d . .
H5 H 0.4939(5) 0.6360(5) 0.4049(4) 0.143 Uiso 1 calc R .
C6 C 0.4435(6) 0.5020(6) 0.4679(4) 0.135(3) Uani 1 d . .
H6 H 0.5007(6) 0.5421(6) 0.5003(4) 0.162 Uiso 1 calc R .
C7 C 0.3601(5) 0.3855(5) 0.4780(3) 0.109(2) Uani 1 d . .
H7 H 0.3606(5) 0.3485(5) 0.5179(3) 0.131 Uiso 1 calc R .
P1 P 0.3333 0.6667 0.68857(7) 0.0510(3) Uani 1 d S .
C11 C 0.4613(3) 0.6664(3) 0.6585(2) 0.0542(7) Uani 1 d . .
C12 C 0.5294(3) 0.7407(3) 0.6089(2) 0.0684(9) Uani 1 d . .
H12 H 0.5100(3) 0.7935(3) 0.5906(2) 0.082 Uiso 1 calc R .
C13 C 0.6268(4) 0.7389(4) 0.5855(3) 0.0790(12) Uani 1 d . .
H13 H 0.6680(41) 0.7889(42) 0.5461(25) 0.095 Uiso 1 d . .
C14 C 0.6559(3) 0.6633(4) 0.6122(2) 0.0759(11) Uani 1 d . .
H14 H 0.7215(3) 0.6619(4) 0.5965(2) 0.091 Uiso 1 calc R .
C15 C 0.5898(5) 0.5891(5) 0.6619(3) 0.105(2) Uani 1 d . .
H15 H 0.6105(5) 0.5374(5) 0.6805(3) 0.126 Uiso 1 calc R .
C16 C 0.4916(4) 0.5900(5) 0.6852(3) 0.104(2) Uani 1 d . .
H16 H 0.4461(4) 0.5385(5) 0.7190(3) 0.125 Uiso 1 calc R .
C21 C 0.3333 0.6667 0.7796(3) 0.0568(13) Uani 1 d SD .
C22 C 0.3900(12) 0.6226(14) 0.8179(6) 0.073(3) Uani 0.33 d PD .
H22 H 0.4363(12) 0.5972(14) 0.7969(6) 0.088 Uiso 0.33 calc PR -1
C23 C 0.3776(20) 0.6163(23) 0.8872(8) 0.097(6) Uani 0.33 d PD .
H23 H 0.4120(20) 0.5832(23) 0.9133(8) 0.117 Uiso 0.33 calc PR -2
C24 C 0.3149(40) 0.6589(44) 0.9168(7) 0.096(10) Uani 0.33 d PD .
H24 H 0.3110(40) 0.6591(44) 0.9637(7) 0.115 Uiso 0.33 calc PR -3
C25 C 0.2578(19) 0.7012(18) 0.8809(7) 0.102(6) Uani 0.33 d PD .
H25 H 0.2157(19) 0.7308(18) 0.9026(7) 0.123 Uiso 0.33 calc PR -4
C26 C 0.2630(15) 0.6997(17) 0.8114(5) 0.082(4) Uani 0.33 d PD .
H26 H 0.2180(15) 0.7215(17) 0.7858(5) 0.099 Uiso 0.33 calc PR -5
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Ni Ni 0.3393 1.1124 '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
Ni1 Ni1 O1 0.0(100) 2 2 ?
Ni1 Ni1 O1 0.0(100) 2 3 ?
O1 Ni1 O1 95.96(9) 2 3 ?
Ni1 Ni1 O1 0.0(100) 2 . ?
O1 Ni1 O1 95.96(9) 2 . ?
O1 Ni1 O1 95.96(9) 3 . ?
Ni1 Ni1 S1 0.0(100) 2 . ?
O1 Ni1 S1 161.69(7) 2 . ?
O1 Ni1 S1 95.08(7) 3 . ?
O1 Ni1 S1 68.35(7) . . ?
Ni1 Ni1 S1 0.0(100) 2 3 ?
O1 Ni1 S1 95.08(7) 2 3 ?
O1 Ni1 S1 68.35(7) 3 3 ?
O1 Ni1 S1 161.69(7) . 3 ?
S1 Ni1 S1 102.57(4) . 3 ?
Ni1 Ni1 S1 0.0(100) 2 2 ?
O1 Ni1 S1 68.35(7) 2 2 ?
O1 Ni1 S1 161.69(7) 3 2 ?
O1 Ni1 S1 95.08(7) . 2 ?
S1 Ni1 S1 102.57(4) . 2 ?
S1 Ni1 S1 102.57(4) 3 2 ?
C1 S1 Ni1 75.48(12) . 2 ?
C1 S1 Ni1 75.48(12) . . ?
Ni1 S1 Ni1 0.00(3) 2 . ?
C1 O1 Ni1 97.5(2) . 2 ?
C1 O1 Ni1 97.5(2) . . ?
Ni1 O1 Ni1 0.00(3) 2 . ?
O1 C1 C2 119.7(3) . . ?
O1 C1 S1 118.1(3) . . ?
C2 C1 S1 122.3(3) . . ?
C7 C2 C3 118.7(4) . . ?
C7 C2 C1 121.6(4) . . ?
C3 C2 C1 119.6(4) . . ?
C2 C3 C4 120.5(5) . . ?
C5 C4 C3 119.8(6) . . ?
C6 C5 C4 120.4(5) . . ?
C5 C6 C7 119.7(6) . . ?
C2 C7 C6 120.7(6) . . ?
C11 P1 C11 109.61(11) 2_665 3_565 ?
C11 P1 C11 109.61(11) 2_665 . ?
C11 P1 C11 109.61(11) 3_565 . ?
C11 P1 C21 109.34(11) 2_665 . ?
C11 P1 C21 109.34(11) 3_565 . ?
C11 P1 C21 109.34(11) . . ?
C11 P1 C21 109.34(11) 2_665 3_565 ?
C11 P1 C21 109.34(11) 3_565 3_565 ?
C11 P1 C21 109.34(11) . 3_565 ?
C21 P1 C21 0.000(1) . 3_565 ?
C12 C11 C16 118.7(3) . . ?
C12 C11 P1 121.4(3) . . ?
C16 C11 P1 119.9(3) . . ?
C11 C12 C13 121.0(4) . . ?
C14 C13 C12 119.8(4) . . ?
C13 C14 C15 120.1(4) . . ?
C14 C15 C16 120.3(4) . . ?
C11 C16 C15 120.1(4) . . ?
C21 C21 C26 142.5(100) 3_565 . ?
C21 C21 C26 87.1(100) 3_565 3_565 ?
C26 C21 C26 100.5(6) . 3_565 ?
C21 C21 C26 42.0(100) 3_565 2_665 ?
C26 C21 C26 100.5(6) . 2_665 ?
C26 C21 C26 100.5(7) 3_565 2_665 ?
C21 C21 C22 129.3(100) 3_565 2_665 ?
C26 C21 C22 57.7(8) . 2_665 ?
C26 C21 C22 45.1(7) 3_565 2_665 ?
C26 C21 C22 119.0(8) 2_665 2_665 ?
C21 C21 C22 99.1(100) 3_565 3_565 ?
C26 C21 C22 45.1(7) . 3_565 ?
C26 C21 C22 119.0(8) 3_565 3_565 ?
C26 C21 C22 57.7(7) 2_665 3_565 ?
C22 C21 C22 93.0(7) 2_665 3_565 ?
C21 C21 C22 37.7(100) 3_565 . ?
C26 C21 C22 119.0(8) . . ?
C26 C21 C22 57.7(7) 3_565 . ?
C26 C21 C22 45.1(7) 2_665 . ?
C22 C21 C22 93.0(7) 2_665 . ?
C22 C21 C22 93.0(7) 3_565 . ?
C21 C21 P1 90.0(5) 3_565 . ?
C26 C21 P1 117.4(5) . . ?
C26 C21 P1 117.4(5) 3_565 . ?
C26 C21 P1 117.4(5) 2_665 . ?
C22 C21 P1 123.1(5) 2_665 . ?
C22 C21 P1 123.1(5) 3_565 . ?
C22 C21 P1 123.1(5) . . ?
C26 C22 C26 123.2(14) 2_665 3_565 ?
C26 C22 C23 91.2(13) 2_665 . ?
C26 C22 C23 98.0(13) 3_565 . ?
C26 C22 C21 66.5(8) 2_665 3_565 ?
C26 C22 C21 60.4(7) 3_565 3_565 ?
C23 C22 C21 119.7(10) . 3_565 ?
C26 C22 C21 66.5(8) 2_665 . ?
C26 C22 C21 60.4(7) 3_565 . ?
C23 C22 C21 119.7(10) . . ?
C21 C22 C21 0.0(4) 3_565 . ?
C26 C22 C25 56.2(9) 2_665 2_665 ?
C26 C22 C25 118.6(12) 3_565 2_665 ?
C23 C22 C25 35.2(10) . 2_665 ?
C21 C22 C25 103.2(10) 3_565 2_665 ?
C21 C22 C25 103.2(10) . 2_665 ?
C26 C22 C25 121.7(13) 2_665 3_565 ?
C26 C22 C25 47.8(8) 3_565 3_565 ?
C23 C22 C25 50.7(12) . 3_565 ?
C21 C22 C25 93.6(9) 3_565 3_565 ?
C21 C22 C25 93.6(9) . 3_565 ?
C25 C22 C25 79.1(12) 2_665 3_565 ?
C26 C22 C22 37.0(9) 2_665 3_565 ?
C26 C22 C22 88.1(7) 3_565 3_565 ?
C23 C22 C22 84.7(8) . 3_565 ?
C21 C22 C22 43.5(4) 3_565 3_565 ?
C21 C22 C22 43.5(4) . 3_565 ?
C25 C22 C22 60.1(9) 2_665 3_565 ?
C25 C22 C22 90.5(7) 3_565 3_565 ?
C26 C22 C22 96.4(9) 2_665 2_665 ?
C26 C22 C22 28.6(8) 3_565 2_665 ?
C23 C22 C22 89.6(9) . 2_665 ?
C21 C22 C22 43.5(4) 3_565 2_665 ?
C21 C22 C22 43.5(4) . 2_665 ?
C25 C22 C22 96.8(8) 2_665 2_665 ?
C25 C22 C22 50.4(8) 3_565 2_665 ?
C22 C22 C22 60.000(7) 3_565 2_665 ?
C25 C23 C24 84.4(29) 2_665 2_665 ?
C25 C23 C24 91.4(23) 2_665 3_565 ?
C24 C23 C24 11.5(15) 2_665 3_565 ?
C25 C23 C24 75.9(26) 2_665 . ?
C24 C23 C24 10.4(37) 2_665 . ?
C24 C23 C24 15.7(30) 3_565 . ?
C25 C23 C22 88.1(16) 2_665 . ?
C24 C23 C22 126.4(18) 2_665 . ?
C24 C23 C22 117.8(20) 3_565 . ?
C24 C23 C22 119.1(12) . . ?
C25 C23 C25 136.4(17) 2_665 3_565 ?
C24 C23 C25 68.7(24) 2_665 3_565 ?
C24 C23 C25 57.8(15) 3_565 3_565 ?
C24 C23 C25 72.5(22) . 3_565 ?
C22 C23 C25 81.9(13) . 3_565 ?
C25 C23 C26 51.4(12) 2_665 2_665 ?
C24 C23 C26 110.7(27) 2_665 2_665 ?
C24 C23 C26 108.8(15) 3_565 2_665 ?
C24 C23 C26 100.4(15) . 2_665 ?
C22 C23 C26 36.9(7) . 2_665 ?
C25 C23 C26 106.4(10) 3_565 2_665 ?
C25 C23 C23 49.2(16) 2_665 3_565 ?
C24 C23 C23 43.5(24) 2_665 3_565 ?
C24 C23 C23 45.8(9) 3_565 3_565 ?
C24 C23 C23 33.1(18) . 3_565 ?
C22 C23 C23 95.0(7) . 3_565 ?
C25 C23 C23 89.4(10) 3_565 3_565 ?
C26 C23 C23 68.3(10) 2_665 3_565 ?
C25 C23 C23 108.6(15) 2_665 2_665 ?
C24 C23 C23 44.4(13) 2_665 2_665 ?
C24 C23 C23 32.9(14) 3_565 2_665 ?
C24 C23 C23 45.1(21) . 2_665 ?
C22 C23 C23 89.8(11) . 2_665 ?
C25 C23 C23 29.8(10) 3_565 2_665 ?
C26 C23 C23 97.3(6) 2_665 2_665 ?
C23 C23 C23 60.000(11) 3_565 2_665 ?
C24 C24 C24 60.00(12) 3_565 2_665 ?
C24 C24 C23 138.3(82) 3_565 3_565 ?
C24 C24 C23 133.6(82) 2_665 3_565 ?
C24 C24 C23 34.8(80) 3_565 2_665 ?
C24 C24 C23 84.6(100) 2_665 2_665 ?
C23 C24 C23 103.6(18) 3_565 2_665 ?
C24 C24 C25 98.6(100) 3_565 . ?
C24 C24 C25 143.1(62) 2_665 . ?
C23 C24 C25 44.7(12) 3_565 . ?
C23 C24 C25 65.5(16) 2_665 . ?
C24 C24 C23 79.6(78) 3_565 . ?
C24 C24 C23 31.3(49) 2_665 . ?
C23 C24 C23 102.5(27) 3_565 . ?
C23 C24 C23 89.1(21) 2_665 . ?
C25 C24 C23 122.5(14) . . ?
C24 C24 C25 118.5(75) 3_565 2_665 ?
C24 C24 C25 66.8(81) 2_665 2_665 ?
C23 C24 C25 68.8(30) 3_565 2_665 ?
C23 C24 C25 116.3(16) 2_665 2_665 ?
C25 C24 C25 106.3(23) . 2_665 ?
C23 C24 C25 39.6(10) . 2_665 ?
C24 C24 C25 29.2(40) 3_565 3_565 ?
C24 C24 C25 50.3(83) 2_665 3_565 ?
C23 C24 C25 119.9(17) 3_565 3_565 ?
C23 C24 C25 35.1(17) 2_665 3_565 ?
C25 C24 C25 95.8(22) . 3_565 ?
C23 C24 C25 56.6(13) . 3_565 ?
C25 C24 C25 92.0(12) 2_665 3_565 ?
C23 C25 C24 50.9(25) 3_565 . ?
C23 C25 C26 95.9(15) 3_565 . ?
C24 C25 C26 118.5(12) . . ?
C23 C25 C24 64.5(21) 3_565 3_565 ?
C24 C25 C24 14.5(37) . 3_565 ?
C26 C25 C24 116.0(14) . 3_565 ?
C23 C25 C23 101.0(21) 3_565 2_665 ?
C24 C25 C23 56.7(24) . 2_665 ?
C26 C25 C23 92.4(12) . 2_665 ?
C24 C25 C23 42.5(17) 3_565 2_665 ?
C23 C25 C22 56.7(12) 3_565 3_565 ?
C24 C25 C22 92.5(18) . 3_565 ?
C26 C25 C22 39.5(8) . 3_565 ?
C24 C25 C22 98.5(17) 3_565 3_565 ?
C23 C25 C22 102.9(10) 2_665 3_565 ?
C23 C25 C24 53.5(20) 3_565 2_665 ?
C24 C25 C24 7.7(24) . 2_665 ?
C26 C25 C24 112.0(14) . 2_665 ?
C24 C25 C24 11.2(15) 3_565 2_665 ?
C23 C25 C24 50.9(14) 2_665 2_665 ?
C22 C25 C24 89.2(12) 3_565 2_665 ?
C23 C25 C22 107.5(13) 3_565 2_665 ?
C24 C25 C22 91.5(18) . 2_665 ?
C26 C25 C22 45.5(9) . 2_665 ?
C24 C25 C22 81.3(13) 3_565 2_665 ?
C23 C25 C22 47.4(8) 2_665 2_665 ?
C22 C25 C22 69.5(9) 3_565 2_665 ?
C24 C25 C22 83.8(15) 2_665 2_665 ?
C22 C26 C22 114.4(14) 3_565 2_665 ?
C22 C26 C21 68.4(9) 3_565 . ?
C22 C26 C21 61.9(7) 2_665 . ?
C22 C26 C21 68.4(9) 3_565 3_565 ?
C22 C26 C21 61.9(7) 2_665 3_565 ?
C21 C26 C21 0.0(4) . 3_565 ?
C22 C26 C25 84.3(13) 3_565 . ?
C22 C26 C25 86.7(12) 2_665 . ?
C21 C26 C25 120.7(10) . . ?
C21 C26 C25 120.7(10) 3_565 . ?
C22 C26 C23 51.9(10) 3_565 3_565 ?
C22 C26 C23 97.2(10) 2_665 3_565 ?
C21 C26 C23 99.3(11) . 3_565 ?
C21 C26 C23 99.3(11) 3_565 3_565 ?
C25 C26 C23 32.7(8) . 3_565 ?
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 Ni1 0.0000(12) 2 ?
Ni1 O1 2.100(2) 2 ?
Ni1 O1 2.100(2) 3 ?
Ni1 O1 2.100(2) . ?
Ni1 S1 2.4189(11) . ?
Ni1 S1 2.4189(11) 3 ?
Ni1 S1 2.4189(11) 2 ?
S1 C1 1.705(4) . ?
S1 Ni1 2.4189(11) 2 ?
O1 C1 1.260(4) . ?
O1 Ni1 2.100(2) 2 ?
C1 C2 1.476(5) . ?
C2 C7 1.367(6) . ?
C2 C3 1.374(6) . ?
C3 C4 1.388(7) . ?
C4 C5 1.357(9) . ?
C5 C6 1.356(10) . ?
C6 C7 1.391(8) . ?
P1 C11 1.797(3) 2_665 ?
P1 C11 1.797(3) 3_565 ?
P1 C11 1.797(3) . ?
P1 C21 1.801(6) . ?
P1 C21 1.801(6) 3_565 ?
C11 C12 1.361(5) . ?
C11 C16 1.366(5) . ?
C12 C13 1.382(6) . ?
C13 C14 1.348(6) . ?
C14 C15 1.355(6) . ?
C15 C16 1.385(6) . ?
C21 C21 0.000(12) 3_565 ?
C21 C26 1.363(11) . ?
C21 C26 1.363(11) 3_565 ?
C21 C26 1.363(11) 2_665 ?
C21 C22 1.382(12) 2_665 ?
C21 C22 1.382(12) 3_565 ?
C21 C22 1.382(12) . ?
C22 C26 1.05(2) 2_665 ?
C22 C26 1.32(2) 3_565 ?
C22 C23 1.38(2) . ?
C22 C21 1.382(12) 3_565 ?
C22 C25 1.65(2) 2_665 ?
C22 C25 1.86(2) 3_565 ?
C22 C22 2.00(2) 3_565 ?
C22 C22 2.00(2) 2_665 ?
C23 C25 0.95(2) 2_665 ?
C23 C24 1.05(4) 2_665 ?
C23 C24 1.33(5) 3_565 ?
C23 C24 1.35(2) . ?
C23 C25 1.45(3) 3_565 ?
C23 C26 1.75(2) 2_665 ?
C23 C23 1.88(3) 3_565 ?
C23 C23 1.88(3) 2_665 ?
C24 C24 0.37(7) 3_565 ?
C24 C24 0.37(7) 2_665 ?
C24 C23 1.05(4) 3_565 ?
C24 C23 1.33(5) 2_665 ?
C24 C25 1.35(2) . ?
C24 C25 1.45(4) 2_665 ?
C24 C25 1.65(5) 3_565 ?
C25 C23 0.95(2) 3_565 ?
C25 C26 1.38(2) . ?
C25 C24 1.45(4) 3_565 ?
C25 C23 1.45(3) 2_665 ?
C25 C22 1.65(2) 3_565 ?
C25 C24 1.65(5) 2_665 ?
C25 C22 1.86(2) 2_665 ?
C26 C22 1.05(2) 3_565 ?
C26 C22 1.32(2) 2_665 ?
C26 C21 1.363(11) 3_565 ?
C26 C23 1.75(2) 3_565 ?
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 Ni1 S1 C1 -88.7(1000) 2 . . . ?
O1 Ni1 S1 C1 -28.6(3) 2 . . . ?
O1 Ni1 S1 C1 98.30(14) 3 . . . ?
O1 Ni1 S1 C1 3.89(14) . . . . ?
S1 Ni1 S1 C1 167.22(12) 3 . . . ?
S1 Ni1 S1 C1 -86.64(14) 2 . . . ?
Ni1 Ni1 S1 Ni1 0.0(17) 2 . . 2 ?
O1 Ni1 S1 Ni1 67.0(1000) 2 . . 2 ?
O1 Ni1 S1 Ni1 -140.2(1000) 3 . . 2 ?
O1 Ni1 S1 Ni1 91.7(1000) . . . 2 ?
S1 Ni1 S1 Ni1 -101.2(1000) 3 . . 2 ?
S1 Ni1 S1 Ni1 39.3(1000) 2 . . 2 ?
Ni1 Ni1 O1 C1 19.2(1000) 2 . . . ?
O1 Ni1 O1 C1 165.1(2) 2 . . . ?
O1 Ni1 O1 C1 -98.3(2) 3 . . . ?
S1 Ni1 O1 C1 -5.1(2) . . . . ?
S1 Ni1 O1 C1 -68.1(3) 3 . . . ?
S1 Ni1 O1 C1 96.4(2) 2 . . . ?
Ni1 Ni1 O1 Ni1 0.0(185) 2 . . 2 ?
O1 Ni1 O1 Ni1 146.7(1000) 2 . . 2 ?
O1 Ni1 O1 Ni1 -115.5(1000) 3 . . 2 ?
S1 Ni1 O1 Ni1 -24.0(1000) . . . 2 ?
S1 Ni1 O1 Ni1 -85.7(1000) 3 . . 2 ?
S1 Ni1 O1 Ni1 79.0(1000) 2 . . 2 ?
Ni1 O1 C1 C2 -171.9(3) 2 . . . ?
Ni1 O1 C1 C2 -171.9(3) . . . . ?
Ni1 O1 C1 S1 7.7(3) 2 . . . ?
Ni1 O1 C1 S1 7.7(3) . . . . ?
Ni1 S1 C1 O1 -6.8(2) 2 . . . ?
Ni1 S1 C1 O1 -6.8(2) . . . . ?
Ni1 S1 C1 C2 172.7(3) 2 . . . ?
Ni1 S1 C1 C2 172.7(3) . . . . ?
O1 C1 C2 C7 170.0(4) . . . . ?
S1 C1 C2 C7 -9.6(6) . . . . ?
O1 C1 C2 C3 -7.7(5) . . . . ?
S1 C1 C2 C3 172.7(3) . . . . ?
C7 C2 C3 C4 0.4(7) . . . . ?
C1 C2 C3 C4 178.1(4) . . . . ?
C2 C3 C4 C5 -2.5(8) . . . . ?
C3 C4 C5 C6 4.2(9) . . . . ?
C4 C5 C6 C7 -3.8(11) . . . . ?
C3 C2 C7 C6 0.0(8) . . . . ?
C1 C2 C7 C6 -177.7(5) . . . . ?
C5 C6 C7 C2 1.6(10) . . . . ?
