#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:22:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180075 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/21/7052183.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_7052183
loop_
_publ_author_name
'Sokolov, Felix D.'
'Baranov, Sergey V.'
'Safin, Damir A.'
'Hahn, F. Ekkehardt'
'Kubiak, Maria'
'Pape, Tania'
'Babashkina, Maria G.'
'Zabirov, Nail G.'
'Galezowska, Joanna'
'Kozlowski, Henryk'
'Cherkasov, Rafael A.'
_publ_section_title
;
 The influence of the intramolecular hydrogen bond on the 1,3-N,S- and
 1,5-O,S-coordination of N-phosphoryl-N′-(R)-thioureas with
 Ni(ii) and Pd(ii)
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1661
_journal_paper_doi               10.1039/b702896b
_journal_volume                  31
_journal_year                    2007
_chemical_formula_sum            'C22 H48 N4 Ni O6 P2 S2'
_chemical_formula_weight         649.41
_chemical_name_common
;Bis(n-tert-butyl-N'(diisopropoxyphosphoryl)-thiocaramido-
N',S)nickel(ii)
;
_chemical_name_systematic
;
Bis[n-tert-butyl-N'(diisopropoxyphosphoryl)-
thiocaramido-N',S]nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                97.75(3)
_cell_angle_beta                 91.62(3)
_cell_angle_gamma                117.78(3)
_cell_formula_units_Z            2
_cell_length_a                   9.273(2)
_cell_length_b                   9.672(2)
_cell_length_c                   21.274(4)
_cell_measurement_reflns_used    4748
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.91
_cell_volume                     1663.6(8)
_computing_cell_refinement
'KM4 CCD Software (Oxford Diffraction Poland Sp, (1995-2005)'
_computing_data_collection
'KM4 CCD Software (Oxford Diffraction Poland Sp, (1995-2005)'
_computing_data_reduction
'KM4 CCD Software (Oxford Diffraction Poland Sp, (1995-2005)'
_computing_molecular_graphics    'ORTEP III Farrugia 1997'
_computing_publication_material  'SHELXL-97 Sheldrick 1997'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'KM4 CCD'
_diffrn_measurement_method       w/scan
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13466
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis 1.171.13, Oxford Diffraction'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         7453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0598P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                5072
_reflns_number_total             7453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702896b.txt
_cod_data_source_block           77a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1663.6(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052183
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.0000 0.0000 0.0000 0.01739(14) Uani 1 2 d S . .
P1 P -0.05818(9) -0.02884(9) 0.14968(4) 0.01523(17) Uani 1 1 d . . .
S1 S -0.03269(11) 0.21236(10) -0.00056(4) 0.0252(2) Uani 1 1 d . . .
O11 O 0.0921(2) -0.0602(2) 0.15506(9) 0.0170(4) Uani 1 1 d . . .
O12 O -0.0732(3) 0.0686(2) 0.20515(9) 0.0199(5) Uani 1 1 d . . .
O13 O -0.1974(2) -0.2065(2) 0.13571(10) 0.0174(4) Uani 1 1 d . . .
N14 N -0.0545(3) 0.0438(3) 0.08293(11) 0.0166(5) Uani 1 1 d . . .
N1 N -0.1028(3) 0.2555(3) 0.12310(11) 0.0165(5) Uani 1 1 d . . .
H1 H -0.1230 0.2160 0.1587 0.020 Uiso 1 1 calc R . .
C11 C -0.1123(4) 0.4043(3) 0.12322(14) 0.0173(6) Uani 1 1 d . . .
C12 C -0.1712(4) 0.4326(4) 0.18666(15) 0.0256(7) Uani 1 1 d . . .
H12A H -0.2773 0.3417 0.1901 0.038 Uiso 1 1 calc R . .
H12B H -0.1833 0.5286 0.1899 0.038 Uiso 1 1 calc R . .
H12C H -0.0914 0.4458 0.2212 0.038 Uiso 1 1 calc R . .
C13 C -0.2350(4) 0.3878(4) 0.06904(15) 0.0253(7) Uani 1 1 d . . .
H13A H -0.1987 0.3653 0.0279 0.038 Uiso 1 1 calc R . .
H13B H -0.2413 0.4868 0.0717 0.038 Uiso 1 1 calc R . .
H13C H -0.3434 0.3007 0.0729 0.038 Uiso 1 1 calc R . .
C14 C 0.0579(4) 0.5402(3) 0.11822(16) 0.0255(7) Uani 1 1 d . . .
H14A H 0.1358 0.5466 0.1520 0.038 Uiso 1 1 calc R . .
H14B H 0.0533 0.6403 0.1229 0.038 Uiso 1 1 calc R . .
H14C H 0.0935 0.5209 0.0765 0.038 Uiso 1 1 calc R . .
C15 C 0.3200(4) 0.2041(4) 0.14702(17) 0.0322(8) Uani 1 1 d . . .
H15A H 0.3298 0.1662 0.1031 0.048 Uiso 1 1 calc R . .
H15B H 0.4279 0.2860 0.1674 0.048 Uiso 1 1 calc R . .
H15C H 0.2445 0.2489 0.1468 0.048 Uiso 1 1 calc R . .
C16 C 0.2544(4) 0.0665(3) 0.18400(15) 0.0226(7) Uani 1 1 d . . .
H16 H 0.2454 0.1061 0.2289 0.027 Uiso 1 1 calc R . .
C17 C 0.3607(4) -0.0120(4) 0.1849(2) 0.0406(10) Uani 1 1 d . . .
H17A H 0.3119 -0.1008 0.2084 0.061 Uiso 1 1 calc R . .
H17B H 0.4700 0.0649 0.2057 0.061 Uiso 1 1 calc R . .
H17C H 0.3697 -0.0514 0.1410 0.061 Uiso 1 1 calc R . .
C18 C -0.3664(4) -0.2308(4) 0.12736(16) 0.0232(7) Uani 1 1 d . . .
H18 H -0.3641 -0.1276 0.1241 0.028 Uiso 1 1 calc R . .
C19 C -0.4458(4) -0.2904(5) 0.18560(19) 0.0385(9) Uani 1 1 d . . .
H19A H -0.4441 -0.3894 0.1897 0.058 Uiso 1 1 calc R . .
H19B H -0.5595 -0.3097 0.1816 0.058 Uiso 1 1 calc R . .
H19C H -0.3855 -0.2109 0.2235 0.058 Uiso 1 1 calc R . .
C20 C -0.4493(5) -0.3454(5) 0.06679(19) 0.0505(11) Uani 1 1 d . . .
H20A H -0.3877 -0.3031 0.0311 0.076 Uiso 1 1 calc R . .
H20B H -0.5610 -0.3609 0.0593 0.076 Uiso 1 1 calc R . .
H20C H -0.4535 -0.4471 0.0704 0.076 Uiso 1 1 calc R . .
C01 C -0.0682(4) 0.1748(3) 0.07684(14) 0.0195(6) Uani 1 1 d . . .
Ni2 Ni 0.5000 0.5000 0.5000 0.02776(17) Uani 1 2 d S . .
P2 P 0.46771(10) 0.33924(9) 0.35308(4) 0.02129(19) Uani 1 1 d . . .
S2 S 0.72727(10) 0.72255(10) 0.49536(4) 0.0332(2) Uani 1 1 d . . .
N2 N 0.7928(3) 0.6584(3) 0.37310(12) 0.0211(6) Uani 1 1 d . . .
H2 H 0.7588 0.5900 0.3373 0.025 Uiso 1 1 calc R . .
O21 O 0.2834(2) 0.3009(2) 0.34589(10) 0.0204(5) Uani 1 1 d . . .
O22 O 0.4379(2) 0.1765(2) 0.37279(10) 0.0227(5) Uani 1 1 d . . .
O23 O 0.5590(3) 0.3812(3) 0.29687(10) 0.0271(5) Uani 1 1 d . . .
N24 N 0.5570(3) 0.4796(3) 0.41570(12) 0.0271(6) Uani 1 1 d . . .
C21 C 0.9516(3) 0.8069(3) 0.37387(14) 0.0190(6) Uani 1 1 d . . .
C22 C 1.0127(4) 0.7911(4) 0.30943(15) 0.0249(7) Uani 1 1 d . . .
H22A H 1.0319 0.6990 0.3037 0.037 Uiso 1 1 calc R . .
H22B H 1.1154 0.8871 0.3072 0.037 Uiso 1 1 calc R . .
H22C H 0.9305 0.7772 0.2757 0.037 Uiso 1 1 calc R . .
C23 C 1.0747(4) 0.8218(4) 0.42727(15) 0.0265(7) Uani 1 1 d . . .
H23A H 1.0326 0.8306 0.4685 0.040 Uiso 1 1 calc R . .
H23B H 1.1796 0.9166 0.4265 0.040 Uiso 1 1 calc R . .
H23C H 1.0907 0.7278 0.4209 0.040 Uiso 1 1 calc R . .
C24 C 0.9248(4) 0.9516(4) 0.38193(16) 0.0276(8) Uani 1 1 d . . .
H24A H 0.8520 0.9431 0.3456 0.041 Uiso 1 1 calc R . .
H24B H 1.0303 1.0474 0.3838 0.041 Uiso 1 1 calc R . .
H24C H 0.8748 0.9575 0.4215 0.041 Uiso 1 1 calc R . .
C25 C 0.2363(4) 0.4273(4) 0.34698(17) 0.0295(8) Uani 1 1 d . . .
H25 H 0.2999 0.5136 0.3839 0.035 Uiso 1 1 calc R . .
C26 C 0.0551(4) 0.3508(4) 0.3562(2) 0.0388(9) Uani 1 1 d . . .
H26A H -0.0069 0.2644 0.3205 0.058 Uiso 1 1 calc R . .
H26B H 0.0171 0.4302 0.3578 0.058 Uiso 1 1 calc R . .
H26C H 0.0381 0.3084 0.3963 0.058 Uiso 1 1 calc R . .
C27 C 0.2695(6) 0.4943(5) 0.2863(2) 0.0564(13) Uani 1 1 d . . .
H27A H 0.3870 0.5412 0.2817 0.085 Uiso 1 1 calc R . .
H27B H 0.2348 0.5760 0.2875 0.085 Uiso 1 1 calc R . .
H27C H 0.2083 0.4095 0.2501 0.085 Uiso 1 1 calc R . .
C28 C 0.5743(4) 0.1393(4) 0.37806(17) 0.0323(8) Uani 1 1 d . . .
H28 H 0.6547 0.1909 0.3474 0.039 Uiso 1 1 calc R . .
C29 C 0.5007(5) -0.0367(5) 0.3614(2) 0.0500(11) Uani 1 1 d . . .
H29A H 0.4210 -0.0865 0.3913 0.075 Uiso 1 1 calc R . .
H29B H 0.5873 -0.0674 0.3641 0.075 Uiso 1 1 calc R . .
H29C H 0.4456 -0.0716 0.3179 0.075 Uiso 1 1 calc R . .
C02 C 0.6975(4) 0.6179(4) 0.42006(15) 0.0244(7) Uani 1 1 d . . .
C30 C 0.6578(6) 0.1976(6) 0.4452(2) 0.0682(14) Uani 1 1 d . . .
H30A H 0.7135 0.3138 0.4536 0.102 Uiso 1 1 calc R . .
H30B H 0.7383 0.1600 0.4503 0.102 Uiso 1 1 calc R . .
H30C H 0.5759 0.1571 0.4754 0.102 Uiso 1 1 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 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'
N N 0.0061 0.0033 '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
N14 Ni1 N14 180.0 . 2 ?
N14 Ni1 S1 75.20(8) . . ?
N14 Ni1 S1 104.80(8) 2 . ?
N14 Ni1 S1 104.80(8) . 2 ?
N14 Ni1 S1 75.20(8) 2 2 ?
S1 Ni1 S1 180.0 . 2 ?
N14 Ni1 C01 147.64(9) . 2 ?
N14 Ni1 C01 32.36(9) 2 2 ?
S1 Ni1 C01 137.15(7) . 2 ?
S1 Ni1 C01 42.85(7) 2 2 ?
N14 Ni1 C01 32.36(9) . . ?
N14 Ni1 C01 147.64(9) 2 . ?
S1 Ni1 C01 42.85(7) . . ?
S1 Ni1 C01 137.15(7) 2 . ?
C01 Ni1 C01 180.0 2 . ?
O12 P1 O11 115.69(12) . . ?
O12 P1 O13 115.28(12) . . ?
O11 P1 O13 98.14(11) . . ?
O12 P1 N14 112.44(12) . . ?
O11 P1 N14 107.76(12) . . ?
O13 P1 N14 106.23(12) . . ?
C01 S1 Ni1 77.34(11) . . ?
C16 O11 P1 121.13(18) . . ?
C18 O13 P1 115.87(18) . . ?
C01 N14 P1 126.6(2) . . ?
C01 N14 Ni1 99.10(18) . . ?
P1 N14 Ni1 133.66(14) . . ?
C01 N1 C11 128.5(2) . . ?
C01 N1 H1 115.7 . . ?
C11 N1 H1 115.7 . . ?
N1 C11 C12 104.6(2) . . ?
N1 C11 C14 109.8(2) . . ?
C12 C11 C14 110.5(3) . . ?
N1 C11 C13 111.8(2) . . ?
C12 C11 C13 109.6(2) . . ?
C14 C11 C13 110.4(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O11 C16 C17 105.1(2) . . ?
O11 C16 C15 111.5(2) . . ?
C17 C16 C15 112.8(3) . . ?
O11 C16 H16 109.1 . . ?
C17 C16 H16 109.1 . . ?
C15 C16 H16 109.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O13 C18 C19 106.9(3) . . ?
O13 C18 C20 107.7(3) . . ?
C19 C18 C20 113.4(3) . . ?
O13 C18 H18 109.6 . . ?
C19 C18 H18 109.6 . . ?
C20 C18 H18 109.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C01 N14 123.7(3) . . ?
N1 C01 S1 128.0(2) . . ?
N14 C01 S1 108.3(2) . . ?
N1 C01 Ni1 172.2(2) . . ?
N14 C01 Ni1 48.54(14) . . ?
S1 C01 Ni1 59.81(10) . . ?
N24 Ni2 N24 180.00(17) 2_666 . ?
N24 Ni2 S2 105.96(9) 2_666 . ?
N24 Ni2 S2 74.04(9) . . ?
N24 Ni2 S2 74.03(9) 2_666 2_666 ?
N24 Ni2 S2 105.96(9) . 2_666 ?
S2 Ni2 S2 180.0 . 2_666 ?
N24 Ni2 C02 147.92(11) 2_666 . ?
N24 Ni2 C02 32.08(11) . . ?
S2 Ni2 C02 41.98(8) . . ?
S2 Ni2 C02 138.02(8) 2_666 . ?
N24 Ni2 C02 32.08(11) 2_666 2_666 ?
N24 Ni2 C02 147.92(11) . 2_666 ?
S2 Ni2 C02 138.02(8) . 2_666 ?
S2 Ni2 C02 41.98(8) 2_666 2_666 ?
C02 Ni2 C02 179.999(1) . 2_666 ?
O23 P2 O21 116.98(13) . . ?
O23 P2 O22 115.23(13) . . ?
O21 P2 O22 96.98(12) . . ?
O23 P2 N24 111.53(13) . . ?
O21 P2 N24 106.56(13) . . ?
O22 P2 N24 108.31(13) . . ?
C02 S2 Ni2 78.11(11) . . ?
C02 N2 C21 127.8(3) . . ?
C02 N2 H2 116.1 . . ?
C21 N2 H2 116.1 . . ?
C25 O21 P2 121.61(19) . . ?
C28 O22 P2 120.3(2) . . ?
C02 N24 P2 128.0(2) . . ?
C02 N24 Ni2 99.9(2) . . ?
P2 N24 Ni2 132.15(15) . . ?
N2 C21 C24 110.8(2) . . ?
N2 C21 C23 109.7(2) . . ?
C24 C21 C23 110.9(3) . . ?
N2 C21 C22 106.4(2) . . ?
C24 C21 C22 108.4(3) . . ?
C23 C21 C22 110.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O21 C25 C27 110.7(3) . . ?
O21 C25 C26 105.9(2) . . ?
C27 C25 C26 111.8(3) . . ?
O21 C25 H25 109.5 . . ?
C27 C25 H25 109.5 . . ?
C26 C25 H25 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O22 C28 C29 106.4(3) . . ?
O22 C28 C30 109.5(3) . . ?
C29 C28 C30 111.1(4) . . ?
O22 C28 H28 109.9 . . ?
C29 C28 H28 109.9 . . ?
C30 C28 H28 109.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C02 N24 123.9(3) . . ?
N2 C02 S2 128.2(2) . . ?
N24 C02 S2 107.9(2) . . ?
N2 C02 Ni2 171.5(2) . . ?
N24 C02 Ni2 48.05(15) . . ?
S2 C02 Ni2 59.90(10) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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 N14 1.896(2) . ?
Ni1 N14 1.896(2) 2 ?
Ni1 S1 2.2130(9) . ?
Ni1 S1 2.2130(9) 2 ?
Ni1 C01 2.498(3) 2 ?
Ni1 C01 2.498(3) . ?
P1 O12 1.460(2) . ?
P1 O11 1.562(2) . ?
P1 O13 1.575(2) . ?
P1 N14 1.661(2) . ?
S1 C01 1.741(3) . ?
O11 C16 1.474(3) . ?
O13 C18 1.474(3) . ?
N14 C01 1.354(4) . ?
N1 C01 1.313(4) . ?
N1 C11 1.482(3) . ?
N1 H1 0.8800 . ?
C11 C12 1.509(4) . ?
C11 C14 1.531(4) . ?
C11 C13 1.535(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.521(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.500(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.502(5) . ?
C18 C20 1.498(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Ni2 N24 1.895(3) 2_666 ?
Ni2 N24 1.895(3) . ?
Ni2 S2 2.2192(13) . ?
Ni2 S2 2.2192(13) 2_666 ?
Ni2 C02 2.510(3) . ?
Ni2 C02 2.510(3) 2_666 ?
P2 O23 1.476(2) . ?
P2 O21 1.569(2) . ?
P2 O22 1.584(2) . ?
P2 N24 1.645(3) . ?
S2 C02 1.716(3) . ?
N2 C02 1.329(4) . ?
N2 C21 1.500(4) . ?
N2 H2 0.8800 . ?
O21 C25 1.475(4) . ?
O22 C28 1.473(4) . ?
N24 C02 1.353(4) . ?
C21 C24 1.521(4) . ?
C21 C23 1.531(4) . ?
C21 C22 1.514(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.497(5) . ?
C25 C26 1.520(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.493(5) . ?
C28 C30 1.507(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
N14 Ni1 S1 C01 0.76(13) . . . . ?
N14 Ni1 S1 C01 -179.24(13) 2 . . . ?
S1 Ni1 S1 C01 142(3) 2 . . . ?
C01 Ni1 S1 C01 180.0 2 . . . ?
O12 P1 O11 C16 -41.0(2) . . . . ?
O13 P1 O11 C16 -164.2(2) . . . . ?
N14 P1 O11 C16 85.7(2) . . . . ?
O12 P1 O13 C18 56.2(2) . . . . ?
O11 P1 O13 C18 179.7(2) . . . . ?
N14 P1 O13 C18 -69.0(2) . . . . ?
O12 P1 N14 C01 -1.9(3) . . . . ?
O11 P1 N14 C01 -130.6(2) . . . . ?
O13 P1 N14 C01 125.0(3) . . . . ?
O12 P1 N14 Ni1 166.90(17) . . . . ?
O11 P1 N14 Ni1 38.2(2) . . . . ?
O13 P1 N14 Ni1 -66.1(2) . . . . ?
N14 Ni1 N14 C01 -21.6(12) 2 . . . ?
S1 Ni1 N14 C01 -0.96(16) . . . . ?
S1 Ni1 N14 C01 179.04(16) 2 . . . ?
C01 Ni1 N14 C01 180.0 2 . . . ?
N14 Ni1 N14 P1 167.4(13) 2 . . . ?
S1 Ni1 N14 P1 -171.9(2) . . . . ?
S1 Ni1 N14 P1 8.1(2) 2 . . . ?
C01 Ni1 N14 P1 9.1(3) 2 . . . ?
C01 Ni1 N14 P1 -170.9(3) . . . . ?
C01 N1 C11 C12 175.1(3) . . . . ?
C01 N1 C11 C14 -66.3(4) . . . . ?
C01 N1 C11 C13 56.5(4) . . . . ?
P1 O11 C16 C17 175.8(2) . . . . ?
P1 O11 C16 C15 -61.6(3) . . . . ?
P1 O13 C18 C19 -108.3(3) . . . . ?
P1 O13 C18 C20 129.5(3) . . . . ?
C11 N1 C01 N14 176.4(3) . . . . ?
C11 N1 C01 S1 -3.6(5) . . . . ?
C11 N1 C01 Ni1 169.5(14) . . . . ?
P1 N14 C01 N1 -6.9(4) . . . . ?
Ni1 N14 C01 N1 -178.7(2) . . . . ?
P1 N14 C01 S1 173.10(16) . . . . ?
Ni1 N14 C01 S1 1.2(2) . . . . ?
P1 N14 C01 Ni1 171.9(3) . . . . ?
Ni1 S1 C01 N1 178.9(3) . . . . ?
Ni1 S1 C01 N14 -1.08(18) . . . . ?
N14 Ni1 C01 N1 7.7(15) . . . . ?
N14 Ni1 C01 N1 -172.3(15) 2 . . . ?
S1 Ni1 C01 N1 -173.7(17) . . . . ?
S1 Ni1 C01 N1 6.3(17) 2 . . . ?
C01 Ni1 C01 N1 -9(3) 2 . . . ?
N14 Ni1 C01 N14 180.0 2 . . . ?
S1 Ni1 C01 N14 178.6(2) . . . . ?
S1 Ni1 C01 N14 -1.4(2) 2 . . . ?
C01 Ni1 C01 N14 -17(2) 2 . . . ?
N14 Ni1 C01 S1 -178.6(2) . . . . ?
N14 Ni1 C01 S1 1.4(2) 2 . . . ?
S1 Ni1 C01 S1 180.0 2 . . . ?
C01 Ni1 C01 S1 165(2) 2 . . . ?
N24 Ni2 S2 C02 178.44(15) 2_666 . . . ?
N24 Ni2 S2 C02 -1.56(15) . . . . ?
S2 Ni2 S2 C02 -153(32) 2_666 . . . ?
C02 Ni2 S2 C02 180.0 2_666 . . . ?
O23 P2 O21 C25 -76.1(3) . . . . ?
O22 P2 O21 C25 160.9(2) . . . . ?
N24 P2 O21 C25 49.4(2) . . . . ?
O23 P2 O22 C28 48.0(3) . . . . ?
O21 P2 O22 C28 172.3(2) . . . . ?
N24 P2 O22 C28 -77.7(2) . . . . ?
O23 P2 N24 C02 -1.2(4) . . . . ?
O21 P2 N24 C02 -130.0(3) . . . . ?
O22 P2 N24 C02 126.6(3) . . . . ?
O23 P2 N24 Ni2 178.4(2) . . . . ?
O21 P2 N24 Ni2 49.6(3) . . . . ?
O22 P2 N24 Ni2 -53.8(3) . . . . ?
N24 Ni2 N24 C02 171(9) 2_666 . . . ?
S2 Ni2 N24 C02 1.96(19) . . . . ?
S2 Ni2 N24 C02 -178.04(19) 2_666 . . . ?
C02 Ni2 N24 C02 180.001(1) 2_666 . . . ?
N24 Ni2 N24 P2 -8(9) 2_666 . . . ?
S2 Ni2 N24 P2 -177.7(3) . . . . ?
S2 Ni2 N24 P2 2.3(3) 2_666 . . . ?
C02 Ni2 N24 P2 -179.7(4) . . . . ?
C02 Ni2 N24 P2 0.3(4) 2_666 . . . ?
C02 N2 C21 C24 -64.4(4) . . . . ?
C02 N2 C21 C23 58.4(4) . . . . ?
C02 N2 C21 C22 178.0(3) . . . . ?
P2 O21 C25 C27 73.1(4) . . . . ?
P2 O21 C25 C26 -165.6(2) . . . . ?
P2 O22 C28 C29 -149.5(3) . . . . ?
P2 O22 C28 C30 90.3(3) . . . . ?
C21 N2 C02 N24 -178.7(3) . . . . ?
C21 N2 C02 S2 -0.1(5) . . . . ?
C21 N2 C02 Ni2 -159.7(14) . . . . ?
P2 N24 C02 N2 -4.0(5) . . . . ?
Ni2 N24 C02 N2 176.3(3) . . . . ?
P2 N24 C02 S2 177.2(2) . . . . ?
Ni2 N24 C02 S2 -2.6(2) . . . . ?
P2 N24 C02 Ni2 179.7(4) . . . . ?
Ni2 S2 C02 N2 -176.6(3) . . . . ?
Ni2 S2 C02 N24 2.2(2) . . . . ?
N24 Ni2 C02 N2 158.7(15) 2_666 . . . ?
N24 Ni2 C02 N2 -21.3(15) . . . . ?
S2 Ni2 C02 N2 161.5(17) . . . . ?
S2 Ni2 C02 N2 -18.5(17) 2_666 . . . ?
C02 Ni2 C02 N2 133(7) 2_666 . . . ?
N24 Ni2 C02 N24 180.0 2_666 . . . ?
S2 Ni2 C02 N24 -177.2(3) . . . . ?
S2 Ni2 C02 N24 2.8(3) 2_666 . . . ?
C02 Ni2 C02 N24 154(7) 2_666 . . . ?
N24 Ni2 C02 S2 -2.8(3) 2_666 . . . ?
N24 Ni2 C02 S2 177.2(3) . . . . ?
S2 Ni2 C02 S2 180.0 2_666 . . . ?
C02 Ni2 C02 S2 -28(7) 2_666 . . . ?
