#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/00/2210094.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2210094
loop_
_publ_author_name
'Berdugo, Erick'
'Tiekink, Edward R. T.'
_publ_section_title
;
 (2,2'-Bipyridyl)bis(O,O'-diisobutyl
 dithiophosphato-κ²S,S')nickel(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2218
_journal_page_last               m2220
_journal_paper_doi               10.1107/S1600536806031916
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C8 H18 O2 P S2)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C26 H44 N2 Ni O4 P2 S4'
_chemical_formula_sum            'C26 H44 N2 Ni O4 P2 S4'
_chemical_formula_weight         697.52
_chemical_name_systematic
;
(2,2'-Bipyridyl)bis(O,O'-diisobutyl dithiophosphato-κ²S,S')nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 103.954(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.102(2)
_cell_length_b                   18.526(3)
_cell_length_c                   15.307(3)
_cell_measurement_reflns_used    11956
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.6
_cell_volume                     3330.6(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'PATTY in DIRDIF92 (Beurskens et al.,  1992)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Rigaku AFC-12 κ /Saturn 224 CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61525
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.19
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.038P)²+5.4602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.099
_refine_ls_wR_factor_ref         0.101
_reflns_number_gt                6441
_reflns_number_total             6854
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bi2049.cif
_cod_data_source_block           I
_cod_original_cell_volume        3330.4(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210094
_cod_database_fobs_code          2210094
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ni Ni 0.24986(3) 0.280476(16) 0.27651(2) 0.01501(9) Uani d . 1
S S1 0.35883(5) 0.18621(3) 0.37747(4) 0.01871(14) Uani d . 1
S S2 0.42337(5) 0.28076(3) 0.21743(4) 0.02075(14) Uani d . 1
S S3 0.07892(6) 0.27027(3) 0.33726(5) 0.02431(15) Uani d . 1
S S4 0.14111(6) 0.18830(3) 0.16869(4) 0.02379(15) Uani d . 1
P P1 0.46783(5) 0.19838(3) 0.30085(4) 0.01726(14) Uani d . 1
P P2 0.02093(6) 0.20403(4) 0.23563(5) 0.02410(16) Uani d . 1
O O1 0.59662(15) 0.20359(9) 0.35632(13) 0.0247(4) Uani d . 1
O O2 0.47529(15) 0.12417(9) 0.25003(12) 0.0212(4) Uani d . 1
O O3 -0.09807(17) 0.23040(10) 0.17497(15) 0.0355(5) Uani d . 1
O O4 -0.02850(16) 0.13026(10) 0.26322(14) 0.0308(5) Uani d . 1
N N2 0.30236(17) 0.36658(11) 0.36385(14) 0.0174(4) Uani d . 1
N N1 0.19217(17) 0.36705(10) 0.19276(14) 0.0159(4) Uani d . 1
C C1 0.6461(2) 0.26921(14) 0.40100(18) 0.0234(6) Uani d . 1
H H1A 0.6343 0.2712 0.4627 0.028 Uiso calc R 1
H H1B 0.6095 0.3120 0.3674 0.028 Uiso calc R 1
C C2 0.7726(2) 0.26886(15) 0.40453(18) 0.0264(6) Uani d . 1
H H2 0.7819 0.2702 0.3414 0.032 Uiso calc R 1
C C3 0.8249(3) 0.33728(19) 0.4523(2) 0.0428(8) Uani d . 1
H H3A 0.7860 0.3796 0.4206 0.064 Uiso calc R 1
H H3B 0.9059 0.3393 0.4527 0.064 Uiso calc R 1
H H3C 0.8164 0.3370 0.5144 0.064 Uiso calc R 1
C C4 0.8317(2) 0.20175(17) 0.4499(2) 0.0314(6) Uani d . 1
H H4A 0.7975 0.1589 0.4165 0.047 Uiso calc R 1
H H4B 0.8229 0.1992 0.5118 0.047 Uiso calc R 1
H H4C 0.9128 0.2038 0.4506 0.047 Uiso calc R 1
C C5 0.5516(2) 0.12185(15) 0.1894(2) 0.0275(6) Uani d . 1
H H5A 0.6313 0.1279 0.2243 0.033 Uiso calc R 1
H H5B 0.5332 0.1619 0.1454 0.033 Uiso calc R 1
C C6 0.5389(2) 0.05085(14) 0.14037(19) 0.0259(6) Uani d . 1
H H6 0.4577 0.0454 0.1063 0.031 Uiso calc R 1
C C7 0.6135(3) 0.05342(17) 0.0729(2) 0.0331(7) Uani d . 1
H H7A 0.6069 0.0077 0.0399 0.050 Uiso calc R 1
H H7B 0.6931 0.0611 0.1051 0.050 Uiso calc R 1
H H7C 0.5886 0.0931 0.0305 0.050 Uiso calc R 1
C C8 0.5699(3) -0.01240(17) 0.2038(3) 0.0475(9) Uani d . 1
H H8A 0.5600 -0.0574 0.1692 0.071 Uiso calc R 1
H H8B 0.5204 -0.0129 0.2459 0.071 Uiso calc R 1
H H8C 0.6495 -0.0079 0.2375 0.071 Uiso calc R 1
C C9 -0.1089(2) 0.30210(15) 0.1358(2) 0.0296(6) Uani d . 1
H H9A -0.0964 0.3000 0.0743 0.035 Uiso calc R 1
H H9B -0.0506 0.3344 0.1726 0.035 Uiso calc R 1
C C10 -0.2256(3) 0.33151(16) 0.1322(2) 0.0333(7) Uani d . 1
H H10 -0.2320 0.3403 0.1952 0.040 Uiso calc R 1
C C11 -0.2377(3) 0.40368(17) 0.0828(2) 0.0378(7) Uani d . 1
H H11A -0.1762 0.4361 0.1129 0.057 Uiso calc R 1
H H11B -0.3113 0.4254 0.0835 0.057 Uiso calc R 1
H H11C -0.2332 0.3960 0.0204 0.057 Uiso calc R 1
C C12 -0.3195(3) 0.2799(2) 0.0873(3) 0.0518(10) Uani d . 1
H H12A -0.3101 0.2340 0.1200 0.078 Uiso calc R 1
H H12B -0.3155 0.2715 0.0249 0.078 Uiso calc R 1
H H12C -0.3936 0.3009 0.0879 0.078 Uiso calc R 1
C C13 0.0462(2) 0.08078(14) 0.3227(2) 0.0284(6) Uani d . 1
H H13A 0.0762 0.1037 0.3821 0.034 Uiso calc R 1
H H13B 0.1114 0.0679 0.2972 0.034 Uiso calc R 1
C C14 -0.0209(2) 0.01355(14) 0.33325(18) 0.0232(6) Uani d . 1
H H14 -0.0866 0.0281 0.3584 0.028 Uiso calc R 1
C C15 -0.0674(3) -0.02390(16) 0.2435(2) 0.0321(6) Uani d . 1
H H15A -0.1115 -0.0664 0.2527 0.048 Uiso calc R 1
H H15B -0.0040 -0.0389 0.2181 0.048 Uiso calc R 1
H H15C -0.1167 0.0095 0.2019 0.048 Uiso calc R 1
C C16 0.0555(2) -0.03722(14) 0.40034(19) 0.0259(6) Uani d . 1
H H16A 0.0834 -0.0122 0.4578 0.039 Uiso calc R 1
H H16B 0.1202 -0.0522 0.3766 0.039 Uiso calc R 1
H H16C 0.0118 -0.0799 0.4096 0.039 Uiso calc R 1
C C17 0.1487(2) 0.36337(13) 0.10389(17) 0.0190(5) Uani d . 1
H H17 0.1383 0.3172 0.0761 0.023 Uiso calc R 1
C C18 0.1180(2) 0.42393(14) 0.05053(18) 0.0215(5) Uani d . 1
H H18 0.0888 0.4195 -0.0127 0.026 Uiso calc R 1
C C19 0.1309(2) 0.49100(13) 0.09150(18) 0.0213(5) Uani d . 1
H H19 0.1089 0.5335 0.0569 0.026 Uiso calc R 1
C C20 0.1762(2) 0.49556(13) 0.18328(18) 0.0201(5) Uani d . 1
H H20 0.1851 0.5411 0.2126 0.024 Uiso calc R 1
C C21 0.2086(2) 0.43265(12) 0.23229(17) 0.0161(5) Uani d . 1
C C22 0.2668(2) 0.43233(13) 0.32938(17) 0.0170(5) Uani d . 1
C C23 0.2878(2) 0.49461(13) 0.38114(18) 0.0214(5) Uani d . 1
H H23 0.2616 0.5401 0.3557 0.026 Uiso calc R 1
C C24 0.3472(2) 0.48960(14) 0.47036(18) 0.0240(6) Uani d . 1
H H24 0.3626 0.5316 0.5069 0.029 Uiso calc R 1
C C25 0.3839(2) 0.42267(15) 0.50545(18) 0.0246(6) Uani d . 1
H H25 0.4251 0.4179 0.5664 0.030 Uiso calc R 1
C C26 0.3597(2) 0.36268(14) 0.45017(17) 0.0218(5) Uani d . 1
H H26 0.3848 0.3167 0.4746 0.026 Uiso calc R 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'
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'
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'
H H 0.0000 0.0000 '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_publ_flag
S1 Ni S2 81.92(2) y
S1 Ni S3 94.52(3) y
S1 Ni S4 92.64(3) y
S1 Ni N1 168.19(6) y
S1 Ni N2 96.02(6) y
S2 Ni S3 175.67(2) y
S2 Ni S4 96.74(3) y
S2 Ni N1 87.78(6) y
S2 Ni N2 94.51(6) y
S3 Ni S4 80.90(3) y
S3 Ni N1 96.00(6) y
S3 Ni N2 88.31(6) y
S4 Ni N1 94.30(6) y
S4 Ni N2 166.66(6) y
N1 Ni N2 78.97(8) ?
P1 S1 Ni 83.17(3) ?
P1 S2 Ni 83.42(3) ?
P2 S3 Ni 85.51(3) ?
P2 S4 Ni 83.95(3) ?
O1 P1 O2 98.61(10) ?
O1 P1 S1 113.50(8) ?
O2 P1 S1 108.40(7) ?
O1 P1 S2 112.16(8) ?
O2 P1 S2 112.89(8) ?
S1 P1 S2 110.73(4) ?
O4 P2 O3 94.22(10) ?
O4 P2 S3 114.23(9) ?
O3 P2 S3 111.66(9) ?
O4 P2 S4 112.29(9) ?
O3 P2 S4 114.53(10) ?
S3 P2 S4 109.36(4) ?
C1 O1 P1 122.91(16) ?
C5 O2 P1 117.08(15) ?
C9 O3 P2 120.12(18) ?
C13 O4 P2 119.63(16) ?
C26 N2 C22 118.2(2) ?
C26 N2 Ni 126.78(17) ?
C22 N2 Ni 114.82(16) ?
C17 N1 C21 118.8(2) ?
C17 N1 Ni 125.65(16) ?
C21 N1 Ni 115.41(16) ?
O1 C1 C2 108.1(2) ?
O1 C1 H1A 110.1 ?
C2 C1 H1A 110.1 ?
O1 C1 H1B 110.1 ?
C2 C1 H1B 110.1 ?
H1A C1 H1B 108.4 ?
C4 C2 C1 112.3(2) ?
C4 C2 C3 111.6(3) ?
C1 C2 C3 108.2(2) ?
C4 C2 H2 108.2 ?
C1 C2 H2 108.2 ?
C3 C2 H2 108.2 ?
C2 C3 H3A 109.5 ?
C2 C3 H3B 109.5 ?
H3A C3 H3B 109.5 ?
C2 C3 H3C 109.5 ?
H3A C3 H3C 109.5 ?
H3B C3 H3C 109.5 ?
C2 C4 H4A 109.5 ?
C2 C4 H4B 109.5 ?
H4A C4 H4B 109.5 ?
C2 C4 H4C 109.5 ?
H4A C4 H4C 109.5 ?
H4B C4 H4C 109.5 ?
O2 C5 C6 109.8(2) ?
O2 C5 H5A 109.7 ?
C6 C5 H5A 109.7 ?
O2 C5 H5B 109.7 ?
C6 C5 H5B 109.7 ?
H5A C5 H5B 108.2 ?
C5 C6 C8 112.2(3) ?
C5 C6 C7 107.7(2) ?
C8 C6 C7 111.3(2) ?
C5 C6 H6 108.5 ?
C8 C6 H6 108.5 ?
C7 C6 H6 108.5 ?
C6 C7 H7A 109.5 ?
C6 C7 H7B 109.5 ?
H7A C7 H7B 109.5 ?
C6 C7 H7C 109.5 ?
H7A C7 H7C 109.5 ?
H7B C7 H7C 109.5 ?
C6 C8 H8A 109.5 ?
C6 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
C6 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
O3 C9 C10 109.8(2) ?
O3 C9 H9A 109.7 ?
C10 C9 H9A 109.7 ?
O3 C9 H9B 109.7 ?
C10 C9 H9B 109.7 ?
H9A C9 H9B 108.2 ?
C9 C10 C12 112.6(3) ?
C9 C10 C11 108.3(2) ?
C12 C10 C11 110.8(3) ?
C9 C10 H10 108.3 ?
C12 C10 H10 108.3 ?
C11 C10 H10 108.3 ?
C10 C11 H11A 109.5 ?
C10 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
C10 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
C10 C12 H12A 109.5 ?
C10 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
C10 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
O4 C13 C14 108.6(2) ?
O4 C13 H13A 110.0 ?
C14 C13 H13A 110.0 ?
O4 C13 H13B 110.0 ?
C14 C13 H13B 110.0 ?
H13A C13 H13B 108.4 ?
C13 C14 C15 111.7(2) ?
C13 C14 C16 108.9(2) ?
C15 C14 C16 111.0(2) ?
C13 C14 H14 108.4 ?
C15 C14 H14 108.4 ?
C16 C14 H14 108.4 ?
C14 C15 H15A 109.5 ?
C14 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C14 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
C14 C16 H16A 109.5 ?
C14 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
C14 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
N1 C17 C18 122.9(2) ?
N1 C17 H17 118.6 ?
C18 C17 H17 118.6 ?
C19 C18 C17 118.4(2) ?
C19 C18 H18 120.8 ?
C17 C18 H18 120.8 ?
C20 C19 C18 119.3(2) ?
C20 C19 H19 120.3 ?
C18 C19 H19 120.3 ?
C19 C20 C21 119.2(2) ?
C19 C20 H20 120.4 ?
C21 C20 H20 120.4 ?
N1 C21 C20 121.4(2) ?
N1 C21 C22 115.4(2) ?
C20 C21 C22 123.2(2) ?
N2 C22 C23 121.8(2) ?
N2 C22 C21 115.0(2) ?
C23 C22 C21 123.1(2) ?
C24 C23 C22 119.2(2) ?
C24 C23 H23 120.4 ?
C22 C23 H23 120.4 ?
C25 C24 C23 119.1(2) ?
C25 C24 H24 120.5 ?
C23 C24 H24 120.5 ?
C24 C25 C26 118.8(2) ?
C24 C25 H25 120.6 ?
C26 C25 H25 120.6 ?
N2 C26 C25 122.9(2) ?
N2 C26 H26 118.5 ?
C25 C26 H26 118.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni S1 2.4888(7) y
Ni S2 2.4784(8) y
Ni S3 2.4715(8) y
Ni S4 2.5148(7) y
Ni N1 2.067(2) y
Ni N2 2.080(2) y
S1 P1 1.9781(9) .
S2 P1 1.9793(9) .
S3 P2 1.9729(10) .
S4 P2 1.9922(11) .
P1 O1 1.5878(19) ?
P1 O2 1.5929(18) ?
P2 O4 1.5892(19) ?
P2 O3 1.591(2) ?
O1 C1 1.452(3) ?
O2 C5 1.459(3) ?
O3 C9 1.450(3) ?
O4 C13 1.445(3) ?
N2 C26 1.338(3) ?
N2 C22 1.356(3) ?
N1 C17 1.337(3) ?
N1 C21 1.351(3) ?
C1 C2 1.519(4) ?
C1 H1A 0.990 ?
C1 H1B 0.990 ?
C2 C4 1.516(4) ?
C2 C3 1.523(4) ?
C2 H2 1.000 ?
C3 H3A 0.980 ?
C3 H3B 0.980 ?
C3 H3C 0.980 ?
C4 H4A 0.980 ?
C4 H4B 0.980 ?
C4 H4C 0.980 ?
C5 C6 1.504(4) ?
C5 H5A 0.990 ?
C5 H5B 0.990 ?
C6 C8 1.510(4) ?
C6 C7 1.528(4) ?
C6 H6 1.000 ?
C7 H7A 0.980 ?
C7 H7B 0.980 ?
C7 H7C 0.980 ?
C8 H8A 0.980 ?
C8 H8B 0.980 ?
C8 H8C 0.980 ?
C9 C10 1.501(4) ?
C9 H9A 0.990 ?
C9 H9B 0.990 ?
C10 C12 1.517(5) ?
C10 C11 1.525(4) ?
C10 H10 1.000 ?
C11 H11A 0.980 ?
C11 H11B 0.980 ?
C11 H11C 0.980 ?
C12 H12A 0.980 ?
C12 H12B 0.980 ?
C12 H12C 0.980 ?
C13 C14 1.517(3) ?
C13 H13A 0.990 ?
C13 H13B 0.990 ?
C14 C15 1.520(4) ?
C14 C16 1.528(4) ?
C14 H14 1.000 ?
C15 H15A 0.980 ?
C15 H15B 0.980 ?
C15 H15C 0.980 ?
C16 H16A 0.980 ?
C16 H16B 0.980 ?
C16 H16C 0.980 ?
C17 C18 1.385(3) ?
C17 H17 0.950 ?
C18 C19 1.384(4) ?
C18 H18 0.950 ?
C19 C20 1.382(4) ?
C19 H19 0.950 ?
C20 C21 1.390(3) ?
C20 H20 0.950 ?
C21 C22 1.483(3) ?
C22 C23 1.388(3) ?
C23 C24 1.385(4) ?
C23 H23 0.950 ?
C24 C25 1.381(4) ?
C24 H24 0.950 ?
C25 C26 1.385(4) ?
C25 H25 0.950 ?
C26 H26 0.950 ?
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
N1 Ni S1 P1 -35.3(3)
N2 Ni S1 P1 -99.46(6)
S3 Ni S1 P1 171.77(3)
S2 Ni S1 P1 -5.74(3)
S4 Ni S1 P1 90.70(3)
N1 Ni S2 P1 179.94(6)
N2 Ni S2 P1 101.19(6)
S1 Ni S2 P1 5.73(3)
S4 Ni S2 P1 -85.99(3)
N1 Ni S3 P2 89.95(6)
N2 Ni S3 P2 168.67(6)
S1 Ni S3 P2 -95.42(3)
S4 Ni S3 P2 -3.46(3)
N1 Ni S4 P2 -91.97(6)
N2 Ni S4 P2 -33.0(3)
S3 Ni S4 P2 3.44(3)
S2 Ni S4 P2 179.76(3)
S1 Ni S4 P2 97.60(3)
Ni S1 P1 O1 134.80(8)
Ni S1 P1 O2 -116.73(8)
Ni S1 P1 S2 7.62(4)
Ni S2 P1 O1 -135.57(8)
Ni S2 P1 O2 114.10(8)
Ni S2 P1 S1 -7.65(4)
Ni S3 P2 O4 131.37(8)
Ni S3 P2 O3 -123.24(9)
Ni S3 P2 S4 4.57(4)
Ni S4 P2 O4 -132.40(9)
Ni S4 P2 O3 121.68(9)
Ni S4 P2 S3 -4.51(4)
O2 P1 O1 C1 166.2(2)
S1 P1 O1 C1 -79.4(2)
S2 P1 O1 C1 47.1(2)
O1 P1 O2 C5 -61.8(2)
S1 P1 O2 C5 179.82(16)
S2 P1 O2 C5 56.77(19)
O4 P2 O3 C9 174.1(2)
S3 P2 O3 C9 56.0(2)
S4 P2 O3 C9 -69.0(2)
O3 P2 O4 C13 -179.5(2)
S3 P2 O4 C13 -63.4(2)
S4 P2 O4 C13 61.8(2)
N1 Ni N2 C26 -179.0(2)
S3 Ni N2 C26 84.5(2)
S2 Ni N2 C26 -92.2(2)
S1 Ni N2 C26 -9.8(2)
S4 Ni N2 C26 120.4(3)
N1 Ni N2 C22 5.71(16)
S3 Ni N2 C22 -90.74(16)
S2 Ni N2 C22 92.56(16)
S1 Ni N2 C22 174.89(16)
S4 Ni N2 C22 -54.9(3)
N2 Ni N1 C17 171.6(2)
S3 Ni N1 C17 -101.28(19)
S2 Ni N1 C17 76.60(19)
S1 Ni N1 C17 105.8(3)
S4 Ni N1 C17 -20.0(2)
N2 Ni N1 C21 -3.37(16)
S3 Ni N1 C21 83.72(16)
S2 Ni N1 C21 -98.40(16)
S1 Ni N1 C21 -69.2(4)
S4 Ni N1 C21 165.01(16)
P1 O1 C1 C2 -151.43(18)
O1 C1 C2 C4 -55.8(3)
O1 C1 C2 C3 -179.4(2)
P1 O2 C5 C6 -174.18(18)
O2 C5 C6 C8 -61.4(3)
O2 C5 C6 C7 175.8(2)
P2 O3 C9 C10 -145.9(2)
O3 C9 C10 C12 -51.9(3)
O3 C9 C10 C11 -174.8(2)
P2 O4 C13 C14 -176.71(19)
O4 C13 C14 C15 60.3(3)
O4 C13 C14 C16 -176.7(2)
C21 N1 C17 C18 -1.0(4)
Ni N1 C17 C18 -175.84(18)
N1 C17 C18 C19 -1.4(4)
C17 C18 C19 C20 1.5(4)
C18 C19 C20 C21 0.5(4)
C17 N1 C21 C20 3.2(3)
Ni N1 C21 C20 178.54(18)
C17 N1 C21 C22 -174.7(2)
Ni N1 C21 C22 0.7(3)
C19 C20 C21 N1 -3.0(4)
C19 C20 C21 C22 174.7(2)
C26 N2 C22 C23 -0.4(4)
Ni N2 C22 C23 175.33(18)
C26 N2 C22 C21 177.3(2)
Ni N2 C22 C21 -7.0(3)
N1 C21 C22 N2 4.2(3)
C20 C21 C22 N2 -173.6(2)
N1 C21 C22 C23 -178.2(2)
C20 C21 C22 C23 4.1(4)
N2 C22 C23 C24 0.4(4)
C21 C22 C23 C24 -177.1(2)
C22 C23 C24 C25 -0.1(4)
C23 C24 C25 C26 -0.2(4)
C22 N2 C26 C25 0.1(4)
Ni N2 C26 C25 -175.1(2)
C24 C25 C26 N2 0.2(4)
