#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:21:59 +0100 (jue 24 de mar de 2016) $
#$Revision: 179687 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/09/7000908.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_7000908
loop_
_publ_author_name
'Aragoni, M. Carla'
'Arca, Massimiliano'
'Crespo, Miriam'
'Devillanova, Francesco A.'
'Hursthouse, Michael B.'
'Huth, Susanne L.'
'Isaia, Francesco'
'Lippolis, Vito'
'Verani, Gaetano'
_publ_section_title
;
 Investigation on the reactivity of dithiophosphonato/dithiophosphato
 NiII complexes towards 2,4,6-tris-2-pyridyl-1,3,5-triazine:
 developments and new perspectives
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2510
_journal_page_last               2520
_journal_paper_doi               10.1039/b819326f
_journal_year                    2009
_chemical_formula_sum            'C27 H26 N7 Ni O6 P S2'
_chemical_formula_weight         698.35
_chemical_name_systematic
;
04slh037/100
;
_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                113.89(4)
_cell_angle_beta                 104.80(3)
_cell_angle_gamma                96.21(2)
_cell_formula_units_Z            2
_cell_length_a                   10.578(3)
_cell_length_b                   11.808(4)
_cell_length_c                   13.972(7)
_cell_measurement_reflns_used    6289
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.91
_cell_volume                     1497.9(12)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2524
_diffrn_reflns_av_sigmaI/netI    0.1868
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            26049
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.8274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut needle'
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0064(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5259
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0631
_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)+(0.0657P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                3160
_reflns_number_total             5259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819326f.txt
_cod_data_source_block           04slh037
_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        1498.0(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000908
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
C1 C -0.1606(5) 0.0627(6) 0.2541(4) 0.0214(13) Uani 1 1 d . . .
C2 C -0.2245(5) -0.0508(6) 0.1610(5) 0.0265(14) Uani 1 1 d . . .
H2 H -0.2506 -0.0513 0.0906 0.032 Uiso 1 1 calc R . .
C3 C -0.2521(5) -0.1649(6) 0.1672(5) 0.0268(14) Uani 1 1 d . . .
H3 H -0.2966 -0.2423 0.1018 0.032 Uiso 1 1 calc R . .
C4 C -0.2136(5) -0.1646(6) 0.2703(5) 0.0269(14) Uani 1 1 d . . .
C5 C -0.1471(6) -0.0491(6) 0.3661(5) 0.0283(15) Uani 1 1 d . . .
H5 H -0.1211 -0.0483 0.4367 0.034 Uiso 1 1 calc R . .
C6 C -0.1194(5) 0.0627(6) 0.3579(5) 0.0261(14) Uani 1 1 d . . .
H6 H -0.0724 0.1400 0.4227 0.031 Uiso 1 1 calc R . .
C7 C -0.3220(7) -0.3815(7) 0.1940(6) 0.0430(17) Uani 1 1 d . . .
H7A H -0.4067 -0.3629 0.1630 0.065 Uiso 1 1 calc R . .
H7B H -0.3408 -0.4481 0.2168 0.065 Uiso 1 1 calc R . .
H7C H -0.2778 -0.4112 0.1377 0.065 Uiso 1 1 calc R . .
C8 C -0.3079(5) 0.2964(6) 0.1382(5) 0.0306(14) Uani 1 1 d . . .
H8A H -0.2542 0.3019 0.0910 0.037 Uiso 1 1 calc R . .
H8B H -0.2814 0.3795 0.2053 0.037 Uiso 1 1 calc R . .
C9 C -0.4555(5) 0.2667(7) 0.0757(5) 0.0347(16) Uani 1 1 d . . .
H9A H -0.4831 0.1805 0.0141 0.052 Uiso 1 1 calc R . .
H9B H -0.4723 0.3285 0.0467 0.052 Uiso 1 1 calc R . .
H9C H -0.5074 0.2717 0.1256 0.052 Uiso 1 1 calc R . .
C10 C 0.2502(5) 0.6562(6) 0.4526(4) 0.0176(12) Uani 1 1 d . . .
C11 C 0.4144(5) 0.7471(5) 0.6186(4) 0.0189(12) Uani 1 1 d . . .
C12 C 0.3396(5) 0.5341(6) 0.5313(4) 0.0188(12) Uani 1 1 d . . .
C13 C 0.3376(5) 0.4016(5) 0.5142(4) 0.0176(12) Uani 1 1 d . . .
C14 C 0.4256(5) 0.3726(6) 0.5885(4) 0.0227(13) Uani 1 1 d . . .
H14 H 0.4906 0.4384 0.6541 0.027 Uiso 1 1 calc R . .
C15 C 0.4167(5) 0.2462(5) 0.5653(5) 0.0204(12) Uani 1 1 d . . .
H15 H 0.4760 0.2236 0.6146 0.024 Uiso 1 1 calc R . .
C16 C 0.3213(5) 0.1537(6) 0.4702(5) 0.0247(13) Uani 1 1 d . . .
H16 H 0.3130 0.0663 0.4534 0.030 Uiso 1 1 calc R . .
C17 C 0.2361(5) 0.1890(6) 0.3980(4) 0.0230(13) Uani 1 1 d . . .
H17 H 0.1698 0.1243 0.3325 0.028 Uiso 1 1 calc R . .
C18 C 0.1578(5) 0.6548(6) 0.3519(4) 0.0193(12) Uani 1 1 d . . .
C19 C 0.1487(5) 0.7652(6) 0.3414(4) 0.0218(12) Uani 1 1 d . . .
H19 H 0.1963 0.8465 0.4009 0.026 Uiso 1 1 calc R . .
C20 C 0.0675(5) 0.7535(6) 0.2409(5) 0.0286(14) Uani 1 1 d . . .
H20 H 0.0581 0.8271 0.2303 0.034 Uiso 1 1 calc R . .
C21 C 0.0010(5) 0.6335(6) 0.1568(5) 0.0254(13) Uani 1 1 d . . .
H21 H -0.0539 0.6234 0.0871 0.030 Uiso 1 1 calc R . .
C22 C 0.0146(5) 0.5278(6) 0.1745(4) 0.0201(12) Uani 1 1 d . . .
H22 H -0.0329 0.4457 0.1161 0.024 Uiso 1 1 calc R . .
C23 C 0.5118(5) 0.8637(6) 0.7105(4) 0.0197(12) Uani 1 1 d . . .
C24 C 0.4989(5) 0.9838(6) 0.7214(5) 0.0236(13) Uani 1 1 d . . .
H24 H 0.4226 0.9923 0.6737 0.028 Uiso 1 1 calc R . .
C25 C 0.5975(5) 1.0910(6) 0.8019(5) 0.0303(14) Uani 1 1 d . . .
H25 H 0.5908 1.1740 0.8106 0.036 Uiso 1 1 calc R . .
C26 C 0.7066(5) 1.0727(6) 0.8693(5) 0.0281(14) Uani 1 1 d . . .
H26 H 0.7774 1.1435 0.9245 0.034 Uiso 1 1 calc R . .
C27 C 0.7112(5) 0.9504(6) 0.8555(4) 0.0225(13) Uani 1 1 d . . .
H27 H 0.7860 0.9400 0.9031 0.027 Uiso 1 1 calc R . .
N1 N 0.2502(4) 0.5399(4) 0.4467(3) 0.0181(10) Uani 1 1 d . . .
N2 N 0.3302(4) 0.7633(5) 0.5371(3) 0.0178(10) Uani 1 1 d . . .
N3 N 0.4230(4) 0.6341(5) 0.6193(3) 0.0200(10) Uani 1 1 d . . .
N4 N 0.2451(4) 0.3103(4) 0.4181(3) 0.0179(10) Uani 1 1 d . . .
N5 N 0.0924(4) 0.5364(5) 0.2712(4) 0.0216(11) Uani 1 1 d . . .
N6 N 0.6160(4) 0.8462(4) 0.7786(4) 0.0185(10) Uani 1 1 d . . .
O1 O -0.2826(3) 0.1957(4) 0.1697(3) 0.0216(9) Uani 1 1 d . . .
O2 O -0.2360(4) -0.2689(4) 0.2876(3) 0.0362(11) Uani 1 1 d . . .
O3 O 0.2932(3) 0.3804(4) 0.2488(3) 0.0200(8) Uani 1 1 d D . .
H3A H 0.3134 0.3063 0.2361 0.030 Uiso 1 1 d D . .
H3B H 0.2888 0.4013 0.1925 0.030 Uiso 1 1 d D . .
P1 P -0.13124(13) 0.20642(15) 0.23819(11) 0.0203(3) Uani 1 1 d . . .
S1 S -0.00709(13) 0.19822(15) 0.14942(11) 0.0227(3) Uani 1 1 d . . .
S2 S -0.05747(13) 0.36484(15) 0.38063(11) 0.0237(3) Uani 1 1 d . . .
Ni1 Ni 0.13618(6) 0.38478(7) 0.31197(5) 0.0178(2) Uani 1 1 d . . .
N7 N 0.2934(4) 0.5508(5) 0.1058(4) 0.0219(11) Uani 1 1 d . . .
O4 O 0.3541(4) 0.6223(4) 0.2059(3) 0.0296(9) Uani 1 1 d . . .
O5 O 0.2593(4) 0.4322(4) 0.0718(3) 0.0288(9) Uani 1 1 d . . .
O6 O 0.2646(4) 0.5961(4) 0.0379(3) 0.0368(11) Uani 1 1 d . . .
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
C2 C1 C6 119.0(5) . . ?
C2 C1 P1 118.7(4) . . ?
C6 C1 P1 122.3(5) . . ?
C1 C2 C3 121.8(5) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C2 C3 C4 119.2(6) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
O2 C4 C3 125.0(6) . . ?
O2 C4 C5 115.5(5) . . ?
C3 C4 C5 119.5(5) . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 120.1(6) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 C9 108.7(5) . . ?
O1 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
O1 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 N1 123.9(4) . . ?
N2 C10 C18 122.0(5) . . ?
N1 C10 C18 113.9(5) . . ?
N2 C11 N3 125.8(5) . . ?
N2 C11 C23 116.0(5) . . ?
N3 C11 C23 118.0(4) . . ?
N3 C12 N1 124.4(5) . . ?
N3 C12 C13 122.8(4) . . ?
N1 C12 C13 112.8(5) . . ?
N4 C13 C14 122.6(5) . . ?
N4 C13 C12 114.6(4) . . ?
C14 C13 C12 122.8(5) . . ?
C15 C14 C13 118.7(6) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C16 C15 C14 119.1(5) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 119.6(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
N4 C17 C16 122.1(6) . . ?
N4 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
N5 C18 C19 124.2(5) . . ?
N5 C18 C10 113.6(5) . . ?
C19 C18 C10 122.0(6) . . ?
C18 C19 C20 117.8(6) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C21 C20 C19 119.0(5) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 119.5(5) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
N5 C22 C21 122.7(6) . . ?
N5 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
N6 C23 C24 122.6(5) . . ?
N6 C23 C11 116.6(5) . . ?
C24 C23 C11 120.8(4) . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 117.5(6) . . ?
C24 C25 H25 121.3 . . ?
C26 C25 H25 121.3 . . ?
C27 C26 C25 119.5(6) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N6 C27 C26 123.5(5) . . ?
N6 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
C12 N1 C10 116.7(5) . . ?
C12 N1 Ni1 122.2(4) . . ?
C10 N1 Ni1 120.7(3) . . ?
C10 N2 C11 114.6(5) . . ?
C12 N3 C11 114.6(4) . . ?
C17 N4 C13 117.9(4) . . ?
C17 N4 Ni1 128.1(4) . . ?
C13 N4 Ni1 113.9(3) . . ?
C22 N5 C18 116.7(5) . . ?
C22 N5 Ni1 128.4(4) . . ?
C18 N5 Ni1 114.8(3) . . ?
C27 N6 C23 117.0(5) . . ?
C8 O1 P1 118.0(3) . . ?
C4 O2 C7 115.7(5) . . ?
Ni1 O3 H3A 106.7 . . ?
Ni1 O3 H3B 120.6 . . ?
H3A O3 H3B 113.3 . . ?
O1 P1 C1 98.6(2) . . ?
O1 P1 S2 112.63(16) . . ?
C1 P1 S2 113.97(19) . . ?
O1 P1 S1 111.66(14) . . ?
C1 P1 S1 110.99(16) . . ?
S2 P1 S1 108.79(9) . . ?
P1 S1 Ni1 84.97(8) . . ?
P1 S2 Ni1 82.85(7) . . ?
N1 Ni1 O3 88.71(15) . . ?
N1 Ni1 N5 76.93(17) . . ?
O3 Ni1 N5 88.93(13) . . ?
N1 Ni1 N4 76.29(17) . . ?
O3 Ni1 N4 87.92(13) . . ?
N5 Ni1 N4 153.10(19) . . ?
N1 Ni1 S1 178.56(11) . . ?
O3 Ni1 S1 92.60(12) . . ?
N5 Ni1 S1 102.49(14) . . ?
N4 Ni1 S1 104.34(14) . . ?
N1 Ni1 S2 95.81(12) . . ?
O3 Ni1 S2 173.89(11) . . ?
N5 Ni1 S2 96.09(11) . . ?
N4 Ni1 S2 89.15(11) . . ?
S1 Ni1 S2 82.93(6) . . ?
O4 N7 O6 120.5(5) . . ?
O4 N7 O5 120.2(4) . . ?
O6 N7 O5 119.3(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
C1 C2 1.374(8) . ?
C1 C6 1.404(7) . ?
C1 P1 1.804(6) . ?
C2 C3 1.389(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(7) . ?
C3 H3 0.9500 . ?
C4 O2 1.356(7) . ?
C4 C5 1.406(9) . ?
C5 C6 1.377(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O2 1.425(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 O1 1.453(6) . ?
C8 C9 1.503(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N2 1.326(7) . ?
C10 N1 1.342(7) . ?
C10 C18 1.487(7) . ?
C11 N2 1.350(6) . ?
C11 N3 1.350(7) . ?
C11 C23 1.481(8) . ?
C12 N3 1.315(7) . ?
C12 N1 1.343(6) . ?
C12 C13 1.481(8) . ?
C13 N4 1.360(7) . ?
C13 C14 1.388(6) . ?
C14 C15 1.380(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(7) . ?
C16 H16 0.9500 . ?
C17 N4 1.331(7) . ?
C17 H17 0.9500 . ?
C18 N5 1.349(8) . ?
C18 C19 1.381(7) . ?
C19 C20 1.389(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(7) . ?
C21 H21 0.9500 . ?
C22 N5 1.348(6) . ?
C22 H22 0.9500 . ?
C23 N6 1.354(6) . ?
C23 C24 1.389(7) . ?
C24 C25 1.385(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(8) . ?
C26 H26 0.9500 . ?
C27 N6 1.339(7) . ?
C27 H27 0.9500 . ?
N1 Ni1 1.981(5) . ?
N4 Ni1 2.169(4) . ?
N5 Ni1 2.148(4) . ?
O1 P1 1.603(3) . ?
O3 Ni1 2.067(3) . ?
O3 H3A 0.8813 . ?
O3 H3B 0.9077 . ?
P1 S2 1.986(3) . ?
P1 S1 2.0087(17) . ?
S1 Ni1 2.403(2) . ?
S2 Ni1 2.5009(15) . ?
N7 O4 1.244(6) . ?
N7 O6 1.255(5) . ?
N7 O5 1.257(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A N6 0.88 1.98 2.854(5) 172.1 2_666
O3 H3B O5 0.91 1.82 2.728(5) 173.2 .
O3 H3B N7 0.91 2.52 3.361(5) 155.2 .
O3 H3B O4 0.91 2.54 3.181(5) 127.7 .
