#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/87/2218774.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_2218774
loop_
_publ_author_name
'Berdugo, Erick'
'Tiekink, Edward R. T.'
_publ_section_title
;catena-Poly[[[bis(O,O'-diisobutyl
 dithiophosphato-κ²S,S')nickel(II)]-μ-1,2-bis(4-pyridylmethylene)hydrazine-κ²N:N']
 toluene disolvate]
;
_journal_coeditor_code           NG2459
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m911
_journal_paper_doi               10.1107/S1600536808017121
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C8 H18 O2 P S2)2 (C12 H10 N4)], 2C7 H7'
_chemical_formula_moiety         'C28 H46 N4 Ni O4 P2 S4, 2C7 H8'
_chemical_formula_sum            'C42 H62 N4 Ni O4 P2 S4'
_chemical_formula_weight         935.85
_chemical_name_systematic
;
catena-Poly[[[bis(O,O'-diisobutyl
dithiophosphato-κ²S,S')nickel(II)]-μ-1,2-
bis(4-pyridylmethylene)hydrazine-κ²N:N'] toluene disolvate]
;
_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                82.662(10)
_cell_angle_beta                 86.528(10)
_cell_angle_gamma                69.321(6)
_cell_formula_units_Z            1
_cell_length_a                   8.7132(15)
_cell_length_b                   12.089(2)
_cell_length_c                   12.293(2)
_cell_measurement_reflns_used    4131
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.7
_cell_measurement_theta_min      2.3
_cell_volume                     1201.4(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHEXLS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      28(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku AFC12Κ/SATURN724'
_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  0.033
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8239
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown-orange
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.064P)²+1.4047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.138
_refine_ls_wR_factor_ref         0.142
_reflns_number_gt                4980
_reflns_number_total             5457
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2459.cif
_cod_data_source_block           I
_cod_database_code               2218774
_cod_database_fobs_code          2218774
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.5000 0.5000 0.5000 0.02039(14) Uani d S 1 . .
S S1 0.38649(8) 0.38353(7) 0.64197(5) 0.02552(17) Uani d . 1 A .
S S2 0.67986(8) 0.29788(6) 0.46088(5) 0.02452(16) Uani d . 1 A .
P P1 0.55031(9) 0.24313(7) 0.58030(6) 0.02530(17) Uani d . 1 . .
O O1 0.6644(3) 0.15123(18) 0.67162(16) 0.0295(4) Uani d . 1 A .
N N1 0.6658(3) 0.5003(2) 0.61646(17) 0.0205(4) Uani d . 1 . .
N N2 0.9368(3) 0.5058(2) 0.96412(18) 0.0256(5) Uani d . 1 . .
C C1 0.7711(4) 0.1916(3) 0.7302(2) 0.0309(6) Uani d . 1 . .
H H1A 0.7063 0.2423 0.7859 0.037 Uiso calc R 1 A .
H H1B 0.8205 0.2396 0.6782 0.037 Uiso calc R 1 . .
C C2 0.9051(4) 0.0857(3) 0.7856(2) 0.0303(6) Uani d . 1 A .
H H2 0.9674 0.0343 0.7286 0.036 Uiso calc R 1 . .
C C3 1.0219(4) 0.1321(3) 0.8386(3) 0.0420(8) Uani d . 1 . .
H H3A 1.1097 0.0648 0.8754 0.063 Uiso calc R 1 A .
H H3B 0.9610 0.1855 0.8923 0.063 Uiso calc R 1 . .
H H3C 1.0695 0.1755 0.7818 0.063 Uiso calc R 1 . .
C C4 0.8358(5) 0.0118(3) 0.8709(3) 0.0399(8) Uani d . 1 . .
H H4A 0.9260 -0.0558 0.9049 0.060 Uiso calc R 1 A .
H H4B 0.7624 -0.0175 0.8352 0.060 Uiso calc R 1 . .
H H4C 0.7744 0.0613 0.9273 0.060 Uiso calc R 1 . .
O O2 0.4688(3) 0.1558(2) 0.54352(18) 0.0365(5) Uani d P 0.50 A 1
C C5 0.3314(8) 0.2219(5) 0.4584(5) 0.0237(12) Uani d P 0.50 A 1
H H5A 0.2908 0.3076 0.4683 0.028 Uiso calc PR 0.50 A 1
H H5B 0.3821 0.2143 0.3842 0.028 Uiso calc PR 0.50 A 1
C C6 0.2185(9) 0.1915(8) 0.4606(6) 0.0447(17) Uani d P 0.50 A 1
H H6A 0.1330 0.2627 0.4881 0.054 Uiso calc PR 0.50 A 1
C C7 0.1788(5) 0.0918(4) 0.5366(3) 0.0565(11) Uani d P 0.50 A 1
H H7A 0.0721 0.0903 0.5173 0.085 Uiso calc PR 0.50 A 1
H H7B 0.1752 0.1075 0.6131 0.085 Uiso calc PR 0.50 A 1
H H7C 0.2640 0.0148 0.5273 0.085 Uiso calc PR 0.50 A 1
C C8 0.1386(4) 0.1940(3) 0.3445(3) 0.0392(7) Uani d P 0.50 A 1
H H8A 0.0449 0.1669 0.3574 0.059 Uiso calc PR 0.50 A 1
H H8B 0.2210 0.1413 0.2985 0.059 Uiso calc PR 0.50 A 1
H H8C 0.1017 0.2754 0.3073 0.059 Uiso calc PR 0.50 A 1
O O32 0.4688(3) 0.1558(2) 0.54352(18) 0.0365(5) Uani d P 0.50 A 2
C C35 0.3937(10) 0.1619(8) 0.4454(5) 0.0359(15) Uani d P 0.50 A 2
H H35A 0.3574 0.2468 0.4149 0.043 Uiso calc PR 0.50 A 2
H H35B 0.4830 0.1191 0.3961 0.043 Uiso calc PR 0.50 A 2
C C36 0.2674(7) 0.1257(5) 0.4299(5) 0.0216(10) Uani d P 0.50 A 2
H H36A 0.3227 0.0475 0.4005 0.026 Uiso calc PR 0.50 A 2
C C37 0.1788(5) 0.0918(4) 0.5366(3) 0.0565(11) Uani d P 0.50 A 2
H H37A 0.0915 0.0649 0.5169 0.085 Uiso calc PR 0.50 A 2
H H37B 0.1312 0.1616 0.5767 0.085 Uiso calc PR 0.50 A 2
H H37C 0.2582 0.0278 0.5830 0.085 Uiso calc PR 0.50 A 2
C C38 0.1386(4) 0.1940(3) 0.3445(3) 0.0392(7) Uani d P 0.50 A 2
H H38A 0.0580 0.1546 0.3438 0.059 Uiso calc PR 0.50 A 2
H H38B 0.1916 0.1960 0.2720 0.059 Uiso calc PR 0.50 A 2
H H38C 0.0833 0.2755 0.3627 0.059 Uiso calc PR 0.50 A 2
C C9 0.6097(3) 0.5338(2) 0.7157(2) 0.0226(5) Uani d . 1 . .
H H9 0.4946 0.5601 0.7293 0.027 Uiso calc R 1 . .
C C10 0.7099(3) 0.5319(2) 0.7990(2) 0.0227(5) Uani d . 1 . .
H H10 0.6648 0.5576 0.8676 0.027 Uiso calc R 1 . .
C C11 0.8794(3) 0.4915(2) 0.7802(2) 0.0214(5) Uani d . 1 . .
C C12 0.9386(3) 0.4578(2) 0.6774(2) 0.0224(5) Uani d . 1 . .
H H12 1.0532 0.4305 0.6617 0.027 Uiso calc R 1 . .
C C13 0.8285(3) 0.4644(2) 0.5982(2) 0.0225(5) Uani d . 1 . .
H H13 0.8699 0.4425 0.5278 0.027 Uiso calc R 1 . .
C C14 0.9924(3) 0.4844(2) 0.8672(2) 0.0236(5) Uani d . 1 . .
H H14 1.1066 0.4638 0.8516 0.028 Uiso calc R 1 . .
C C15 0.5105(4) 0.7783(3) -0.0282(3) 0.0331(7) Uani d . 1 . .
C C16 0.4464(4) 0.6899(3) 0.0108(3) 0.0341(7) Uani d . 1 . .
H H16 0.4841 0.6424 0.0782 0.041 Uiso calc R 1 . .
C C17 0.3289(4) 0.6702(3) -0.0467(3) 0.0396(7) Uani d . 1 . .
H H17 0.2853 0.6104 -0.0182 0.048 Uiso calc R 1 . .
C C18 0.2746(4) 0.7376(3) -0.1460(3) 0.0412(8) Uani d . 1 . .
H H18 0.1939 0.7242 -0.1858 0.049 Uiso calc R 1 . .
C C19 0.3388(5) 0.8241(3) -0.1867(3) 0.0409(8) Uani d . 1 . .
H H19 0.3024 0.8700 -0.2550 0.049 Uiso calc R 1 . .
C C20 0.4562(4) 0.8450(3) -0.1289(3) 0.0374(7) Uani d . 1 . .
H H20 0.4995 0.9048 -0.1578 0.045 Uiso calc R 1 . .
C C21 0.6361(5) 0.8005(3) 0.0363(3) 0.0461(8) Uani d . 1 . .
H H21A 0.6290 0.7699 0.1134 0.069 Uiso calc R 1 . .
H H21B 0.6150 0.8862 0.0304 0.069 Uiso calc R 1 . .
H H21C 0.7460 0.7598 0.0069 0.069 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'
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'
Ni Ni 0.3393 1.1124 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Ni N1 . 2_666 180.0
N1 Ni S1 . 2_666 91.71(6)
N1 Ni S1 2_666 2_666 88.29(6)
N1 Ni S1 . . 88.29(6)
N1 Ni S1 2_666 . 91.71(6)
S1 Ni S1 2_666 . 180.00(3)
N1 Ni S2 . . 90.35(6)
N1 Ni S2 2_666 . 89.65(6)
S1 Ni S2 2_666 . 98.04(3)
S1 Ni S2 . . 81.96(3)
N1 Ni S2 . 2_666 89.65(6)
N1 Ni S2 2_666 2_666 90.35(6)
S1 Ni S2 2_666 2_666 81.96(3)
S1 Ni S2 . 2_666 98.04(3)
S2 Ni S2 . 2_666 180.0
P1 S1 Ni . . 84.11(3)
P1 S2 Ni . . 84.24(3)
O32 P1 O2 . . 0.00(17)
O32 P1 O1 . . 96.75(12)
O2 P1 O1 . . 96.75(12)
O32 P1 S2 . . 113.02(9)
O2 P1 S2 . . 113.02(9)
O1 P1 S2 . . 111.99(9)
O32 P1 S1 . . 112.44(10)
O2 P1 S1 . . 112.44(10)
O1 P1 S1 . . 112.53(9)
S2 P1 S1 . . 109.66(5)
C1 O1 P1 . . 117.69(18)
C13 N1 C9 . . 117.5(2)
C13 N1 Ni . . 122.93(18)
C9 N1 Ni . . 119.51(17)
C14 N2 N2 . 2_767 111.6(3)
O1 C1 C2 . . 109.9(2)
O1 C1 H1A . . 109.7
C2 C1 H1A . . 109.7
O1 C1 H1B . . 109.7
C2 C1 H1B . . 109.7
H1A C1 H1B . . 108.2
C1 C2 C4 . . 111.8(3)
C1 C2 C3 . . 108.0(3)
C4 C2 C3 . . 110.8(3)
C1 C2 H2 . . 108.7
C4 C2 H2 . . 108.7
C3 C2 H2 . . 108.7
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
C5 O2 P1 . . 111.3(3)
C6 C5 O2 . . 117.8(6)
C6 C5 H5A . . 107.9
O2 C5 H5A . . 107.9
C6 C5 H5B . . 107.9
O2 C5 H5B . . 107.9
H5A C5 H5B . . 107.2
C5 C6 C7 . . 130.3(6)
C5 C6 C8 . . 117.4(6)
C7 C6 C8 . . 104.4(5)
C5 C6 H6A . . 99.3
C7 C6 H6A . . 99.3
C8 C6 H6A . . 99.3
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
C35 O32 P1 . . 129.0(3)
C36 C35 O32 . . 127.6(6)
C36 C35 H35A . . 105.4
O32 C35 H35A . . 105.4
C36 C35 H35B . . 105.4
O32 C35 H35B . . 105.4
H35A C35 H35B . . 106.0
C35 C36 C38 . . 120.7(5)
C35 C36 C37 . . 115.7(5)
C38 C36 C37 . . 108.6(4)
C35 C36 H36A . . 103.1
C38 C36 H36A . . 103.1
C37 C36 H36A . . 103.1
C36 C37 H37A . . 109.5
C36 C37 H37B . . 109.5
H37A C37 H37B . . 109.5
C36 C37 H37C . . 109.5
H37A C37 H37C . . 109.5
H37B C37 H37C . . 109.5
C36 C38 H38A . . 109.5
C36 C38 H38B . . 109.5
H38A C38 H38B . . 109.5
C36 C38 H38C . . 109.5
H38A C38 H38C . . 109.5
H38B C38 H38C . . 109.5
N1 C9 C10 . . 123.6(2)
N1 C9 H9 . . 118.2
C10 C9 H9 . . 118.2
C9 C10 C11 . . 118.5(2)
C9 C10 H10 . . 120.8
C11 C10 H10 . . 120.8
C12 C11 C10 . . 118.4(2)
C12 C11 C14 . . 120.9(2)
C10 C11 C14 . . 120.8(2)
C13 C12 C11 . . 119.1(2)
C13 C12 H12 . . 120.4
C11 C12 H12 . . 120.4
N1 C13 C12 . . 122.9(2)
N1 C13 H13 . . 118.6
C12 C13 H13 . . 118.6
N2 C14 C11 . . 119.9(2)
N2 C14 H14 . . 120.0
C11 C14 H14 . . 120.0
C16 C15 C20 . . 118.4(3)
C16 C15 C21 . . 120.7(3)
C20 C15 C21 . . 120.9(3)
C17 C16 C15 . . 121.2(3)
C17 C16 H16 . . 119.4
C15 C16 H16 . . 119.4
C16 C17 C18 . . 120.0(3)
C16 C17 H17 . . 120.0
C18 C17 H17 . . 120.0
C19 C18 C17 . . 119.5(3)
C19 C18 H18 . . 120.2
C17 C18 H18 . . 120.2
C18 C19 C20 . . 120.8(3)
C18 C19 H19 . . 119.6
C20 C19 H19 . . 119.6
C19 C20 C15 . . 120.1(3)
C19 C20 H20 . . 120.0
C15 C20 H20 . . 120.0
C15 C21 H21A . . 109.5
C15 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
C15 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni N1 . 2.096(2)
Ni N1 2_666 2.096(2)
Ni S1 2_666 2.4806(8)
Ni S1 . 2.4806(8)
Ni S2 . 2.4823(8)
Ni S2 2_666 2.4823(8)
S1 P1 . 1.9949(11)
S2 P1 . 1.9864(10)
P1 O32 . 1.585(2)
P1 O2 . 1.585(2)
P1 O1 . 1.587(2)
O1 C1 . 1.453(3)
N1 C13 . 1.342(3)
N1 C9 . 1.344(3)
N2 C14 . 1.281(4)
N2 N2 2_767 1.410(4)
C1 C2 . 1.511(4)
C1 H1A . 0.9900
C1 H1B . 0.9900
C2 C4 . 1.525(4)
C2 C3 . 1.533(4)
C2 H2 . 1.0000
C3 H3A . 0.9800
C3 H3B . 0.9800
C3 H3C . 0.9800
C4 H4A . 0.9800
C4 H4B . 0.9800
C4 H4C . 0.9800
O2 C5 . 1.558(6)
C5 C6 . 1.164(9)
C5 H5A . 0.9900
C5 H5B . 0.9900
C6 C7 . 1.553(8)
C6 C8 . 1.617(8)
C6 H6A . 1.0000
C7 H7A . 0.9800
C7 H7B . 0.9800
C7 H7C . 0.9800
C8 H8A . 0.9800
C8 H8B . 0.9800
C8 H8C . 0.9800
O32 C35 . 1.388(7)
C35 C36 . 1.352(8)
C35 H35A . 0.9900
C35 H35B . 0.9900
C36 C38 . 1.519(6)
C36 C37 . 1.564(7)
C36 H36A . 1.0000
C37 H37A . 0.9800
C37 H37B . 0.9800
C37 H37C . 0.9800
C38 H38A . 0.9800
C38 H38B . 0.9800
C38 H38C . 0.9800
C9 C10 . 1.379(3)
C9 H9 . 0.9500
C10 C11 . 1.396(4)
C10 H10 . 0.9500
C11 C12 . 1.391(4)
C11 C14 . 1.472(3)
C12 C13 . 1.384(3)
C12 H12 . 0.9500
C13 H13 . 0.9500
C14 H14 . 0.9500
C15 C16 . 1.393(4)
C15 C20 . 1.398(4)
C15 C21 . 1.505(5)
C16 C17 . 1.381(5)
C16 H16 . 0.9500
C17 C18 . 1.387(5)
C17 H17 . 0.9500
C18 C19 . 1.380(5)
C18 H18 . 0.9500
C19 C20 . 1.389(5)
C19 H19 . 0.9500
C20 H20 . 0.9500
C21 H21A . 0.9800
C21 H21B . 0.9800
C21 H21C . 0.9800
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C12 H12 S1 1_655 0.95 2.76 3.694(3) 169 y
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_site_symmetry_1
_geom_torsion
N1 Ni S1 P1 . -91.85(7)
N1 Ni S1 P1 2_666 88.15(7)
S1 Ni S1 P1 2_666 11E1(10)
S2 Ni S1 P1 . -1.26(3)
S2 Ni S1 P1 2_666 178.74(3)
N1 Ni S2 P1 . 89.49(7)
N1 Ni S2 P1 2_666 -90.51(7)
S1 Ni S2 P1 2_666 -178.74(3)
S1 Ni S2 P1 . 1.26(3)
S2 Ni S2 P1 2_666 2E1(10)
Ni S2 P1 O32 . 124.67(10)
Ni S2 P1 O2 . 124.67(10)
Ni S2 P1 O1 . -127.32(9)
Ni S2 P1 S1 . -1.65(4)
Ni S1 P1 O32 . -124.99(10)
Ni S1 P1 O2 . -124.99(10)
Ni S1 P1 O1 . 127.01(9)
Ni S1 P1 S2 . 1.65(4)
O32 P1 O1 C1 . 178.8(2)
O2 P1 O1 C1 . 178.8(2)
S2 P1 O1 C1 . 60.6(2)
S1 P1 O1 C1 . -63.5(2)
N1 Ni N1 C13 2_666 8E1(10)
S1 Ni N1 C13 2_666 -52.9(2)
S1 Ni N1 C13 . 127.1(2)
S2 Ni N1 C13 . 45.1(2)
S2 Ni N1 C13 2_666 -134.9(2)
N1 Ni N1 C9 2_666 -10E1(10)
S1 Ni N1 C9 2_666 129.46(19)
S1 Ni N1 C9 . -50.54(19)
S2 Ni N1 C9 . -132.48(19)
S2 Ni N1 C9 2_666 47.52(19)
P1 O1 C1 C2 . -162.1(2)
O1 C1 C2 C4 . -62.2(3)
O1 C1 C2 C3 . 175.6(3)
O32 P1 O2 C5 . 0E1(4)
O1 P1 O2 C5 . 174.5(3)
S2 P1 O2 C5 . -68.1(3)
S1 P1 O2 C5 . 56.7(3)
P1 O2 C5 C6 . -146.3(7)
O2 C5 C6 C7 . -0.2(15)
O2 C5 C6 C8 . -143.8(5)
O2 P1 O32 C35 . 0E1(6)
O1 P1 O32 C35 . -158.0(5)
S2 P1 O32 C35 . -40.6(5)
S1 P1 O32 C35 . 84.2(5)
P1 O32 C35 C36 . -147.9(7)
O32 C35 C36 C38 . 144.5(7)
O32 C35 C36 C37 . 10.4(12)
C13 N1 C9 C10 . -0.6(4)
Ni N1 C9 C10 . 177.1(2)
N1 C9 C10 C11 . -1.0(4)
C9 C10 C11 C12 . 1.5(4)
C9 C10 C11 C14 . -178.2(2)
C10 C11 C12 C13 . -0.5(4)
C14 C11 C12 C13 . 179.2(2)
C9 N1 C13 C12 . 1.7(4)
Ni N1 C13 C12 . -175.9(2)
C11 C12 C13 N1 . -1.1(4)
N2 N2 C14 C11 2_767 179.8(3)
C12 C11 C14 N2 . -173.9(3)
C10 C11 C14 N2 . 5.8(4)
C20 C15 C16 C17 . -1.6(5)
C21 C15 C16 C17 . 178.8(3)
C15 C16 C17 C18 . 1.0(5)
C16 C17 C18 C19 . 0.0(5)
C17 C18 C19 C20 . -0.5(5)
C18 C19 C20 C15 . -0.1(5)
C16 C15 C20 C19 . 1.1(5)
C21 C15 C20 C19 . -179.3(3)
