#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/57/2225768.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_2225768
loop_
_publ_author_name
'Venkatraman, Ramaiyer'
'Hossain, Md. Alamgir'
'Fronczek, Frank R.'
_publ_section_title
;
 {4-Phenyl-1-[1-(1,3-thiazol-2-yl)ethylidene]thiosemicarbazidato}{4-phenyl-1-[1-(1,3-thiazol-2-yl)ethylidene]thiosemicarbazide}nickel(II)
 chloride monohydrate
;
_journal_coeditor_code           BR2143
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m541
_journal_page_last               m542
_journal_paper_doi               10.1107/S1600536810013280
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Ni (C12 H11 N4 S2) (C12 H12 N4 S2)] Cl, H2 O'
_chemical_formula_moiety         'C24 H23 N8 Ni S4 +, Cl -, H2 O'
_chemical_formula_sum            'C24 H25 Cl N8 Ni O S4'
_chemical_formula_weight         663.92
_chemical_name_systematic
;
{4-Phenyl-1-[1-(1,3-thiazol-2-yl)ethylidene]thiosemicarbazidato}{4-phenyl-1-[1-
(1,3-thiazol-2-yl)ethylidene]thiosemicarbazide}nickel(II) chloride monohydrate
;
_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                101.710(8)
_cell_angle_beta                 90.168(8)
_cell_angle_gamma                98.946(7)
_cell_formula_units_Z            2
_cell_length_a                   8.5983(15)
_cell_length_b                   12.929(2)
_cell_length_c                   13.492(2)
_cell_measurement_reflns_used    8157
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.5
_cell_volume                     1449.9(4)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR (Altomare et al.,  1999)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
'Nonius KappaCCD diffractometer with an Oxford Cryosystems Cryostream cooler'
_diffrn_measurement_method       'ω and φ 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  0.027
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31053
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark orange-red'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.619
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         8823
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.034
_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)+(0.0317P)²+0.7508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                7120
_reflns_number_total             8823
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2143.cif
_cod_data_source_block           I
_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_database_code               2225768
_cod_database_fobs_code          2225768
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 Ni1 0.73755(2) 0.394293(16) 0.219421(15) 0.01278(5) Uani d . 1 . .
S S1 0.69340(6) 0.47956(4) -0.08422(3) 0.02390(10) Uani d . 1 . .
S S2 0.85983(5) 0.45716(3) 0.38207(3) 0.01606(8) Uani d . 1 . .
S S3 0.28921(6) 0.38933(4) 0.38582(5) 0.03629(13) Uani d . 1 . .
S S4 0.93712(5) 0.28513(3) 0.16410(3) 0.01845(9) Uani d . 1 . .
N N1 0.66738(17) 0.38969(11) 0.06858(10) 0.0168(3) Uani d . 1 . .
N N2 0.84148(16) 0.54131(10) 0.20123(10) 0.0145(3) Uani d . 1 . .
N N3 0.92388(16) 0.61821(11) 0.27600(10) 0.0160(3) Uani d . 1 . .
N N4 1.01213(17) 0.65179(11) 0.44242(10) 0.0168(3) Uani d . 1 . .
H H4N 1.009(2) 0.6270(17) 0.4923(16) 0.020 Uiso d . 1 . .
N N5 0.52775(16) 0.43701(11) 0.28172(10) 0.0160(3) Uani d . 1 . .
N N6 0.61975(16) 0.25083(11) 0.24132(10) 0.0155(3) Uani d . 1 . .
N N7 0.68555(17) 0.16005(11) 0.21622(11) 0.0189(3) Uani d . 1 . .
H H7N 0.641(2) 0.1023(18) 0.2257(15) 0.023 Uiso d . 1 . .
N N8 0.89284(18) 0.07572(12) 0.17390(12) 0.0204(3) Uani d . 1 . .
H H8N 0.823(3) 0.0229(18) 0.1878(16) 0.024 Uiso d . 1 . .
C C1 0.5889(2) 0.31759(14) -0.01143(13) 0.0208(3) Uani d . 1 . .
H H1 0.5375 0.2487 -0.0053 0.025 Uiso calc R 1 . .
C C2 0.5902(2) 0.35226(14) -0.10032(13) 0.0238(4) Uani d . 1 . .
H H2 0.5411 0.3118 -0.1623 0.029 Uiso calc R 1 . .
C C3 0.7296(2) 0.47931(13) 0.04134(12) 0.0175(3) Uani d . 1 . .
C C4 0.8216(2) 0.56675(13) 0.11410(12) 0.0178(3) Uani d . 1 . .
C C5 0.8832(3) 0.67237(14) 0.08888(13) 0.0272(4) Uani d . 1 . .
H H5A 0.8206 0.7259 0.1221 0.041 Uiso calc R 1 . .
H H5B 0.8759 0.6663 0.0154 0.041 Uiso calc R 1 . .
H H5C 0.9935 0.6943 0.1126 0.041 Uiso calc R 1 . .
C C6 0.93577(18) 0.58278(12) 0.36129(12) 0.0142(3) Uani d . 1 . .
C C7 1.0919(2) 0.75756(13) 0.45124(12) 0.0184(3) Uani d . 1 . .
C C8 1.1888(3) 0.78887(16) 0.37662(15) 0.0314(4) Uani d . 1 . .
H H8 1.1962 0.7405 0.3142 0.038 Uiso calc R 1 . .
C C9 1.2748(3) 0.89174(17) 0.39429(16) 0.0383(5) Uani d . 1 . .
H H9 1.3432 0.9129 0.3443 0.046 Uiso calc R 1 . .
C C10 1.2617(3) 0.96389(17) 0.48438(16) 0.0390(5) Uani d . 1 . .
H H10 1.3183 1.0347 0.4952 0.047 Uiso calc R 1 . .
C C11 1.1656(3) 0.93179(18) 0.55803(16) 0.0430(6) Uani d . 1 . .
H H11 1.1561 0.9806 0.6198 0.052 Uiso calc R 1 . .
C C12 1.0830(3) 0.82842(16) 0.54207(14) 0.0334(5) Uani d . 1 . .
H H12 1.0199 0.8061 0.5939 0.040 Uiso calc R 1 . .
C C13 0.4732(2) 0.53104(14) 0.32056(13) 0.0203(3) Uani d . 1 . .
H H13 0.5221 0.5984 0.3088 0.024 Uiso calc R 1 . .
C C14 0.3436(2) 0.51963(16) 0.37710(15) 0.0288(4) Uani d . 1 . .
H H14 0.2905 0.5765 0.4077 0.035 Uiso calc R 1 . .
C C15 0.44159(19) 0.35541(14) 0.31114(13) 0.0188(3) Uani d . 1 . .
C C16 0.4887(2) 0.24947(13) 0.28841(13) 0.0195(3) Uani d . 1 . .
C C17 0.3995(2) 0.15581(15) 0.32400(18) 0.0336(5) Uani d . 1 . .
H H17A 0.3441 0.1050 0.2661 0.050 Uiso calc R 1 . .
H H17B 0.3228 0.1804 0.3733 0.050 Uiso calc R 1 . .
H H17C 0.4731 0.1206 0.3559 0.050 Uiso calc R 1 . .
C C18 0.83731(19) 0.16880(13) 0.18405(12) 0.0167(3) Uani d . 1 . .
C C19 1.0377(2) 0.04743(14) 0.13910(13) 0.0198(3) Uani d . 1 . .
C C20 1.1345(2) 0.09939(15) 0.07580(14) 0.0236(4) Uani d . 1 . .
H H20 1.1079 0.1613 0.0564 0.028 Uiso calc R 1 . .
C C21 1.2697(2) 0.06037(15) 0.04129(15) 0.0265(4) Uani d . 1 . .
H H21 1.3359 0.0961 -0.0017 0.032 Uiso calc R 1 . .
C C22 1.3101(2) -0.03042(15) 0.06854(15) 0.0274(4) Uani d . 1 . .
H H22 1.4035 -0.0564 0.0447 0.033 Uiso calc R 1 . .
C C23 1.2126(2) -0.08261(15) 0.13097(15) 0.0263(4) Uani d . 1 . .
H H23 1.2389 -0.1450 0.1495 0.032 Uiso calc R 1 . .
C C24 1.0774(2) -0.04432(14) 0.16631(14) 0.0226(4) Uani d . 1 . .
H H24 1.0113 -0.0803 0.2091 0.027 Uiso calc R 1 . .
Cl Cl1 0.61127(5) -0.09146(3) 0.21252(3) 0.02521(9) Uani d . 1 . .
O O1 0.6845(2) 0.76617(14) 0.36670(17) 0.0455(6) Uani d PD 0.913(4) . .
H H01 0.662(3) 0.804(2) 0.326(2) 0.068 Uiso d D 1 . .
H H02 0.768(3) 0.754(2) 0.342(2) 0.068 Uiso d D 1 . .
O O1A 0.524(2) 0.2403(15) 0.5062(14) 0.041(6) Uiso d P 0.087(4) . .
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'
Ni Ni 0.3393 1.1124 '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'
Cl Cl 0.1484 0.1585 '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'
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
_geom_angle_publ_flag
N2 Ni1 N6 . . 176.08(5) ?
N2 Ni1 N5 . . 98.26(5) ?
N6 Ni1 N5 . . 77.83(5) ?
N2 Ni1 N1 . . 78.96(5) ?
N6 Ni1 N1 . . 101.11(5) ?
N5 Ni1 N1 . . 95.07(5) ?
N2 Ni1 S2 . . 81.48(4) ?
N6 Ni1 S2 . . 98.44(4) ?
N5 Ni1 S2 . . 88.16(4) ?
N1 Ni1 S2 . . 160.44(4) ?
N2 Ni1 S4 . . 102.43(4) ?
N6 Ni1 S4 . . 81.48(4) ?
N5 Ni1 S4 . . 159.14(4) ?
N1 Ni1 S4 . . 91.49(4) ?
S2 Ni1 S4 . . 92.252(19) ?
C2 S1 C3 . . 89.79(8) ?
C6 S2 Ni1 . . 95.09(5) ?
C14 S3 C15 . . 89.67(9) ?
C18 S4 Ni1 . . 97.18(6) ?
C3 N1 C1 . . 111.36(14) ?
C3 N1 Ni1 . . 109.88(11) ?
C1 N1 Ni1 . . 138.41(12) ?
C4 N2 N3 . . 117.28(13) ?
C4 N2 Ni1 . . 117.92(11) ?
N3 N2 Ni1 . . 124.70(10) ?
C6 N3 N2 . . 111.60(13) ?
C6 N4 C7 . . 130.21(14) ?
C6 N4 H4N . . 112.7(15) ?
C7 N4 H4N . . 117.1(15) ?
C15 N5 C13 . . 110.87(15) ?
C15 N5 Ni1 . . 111.02(11) ?
C13 N5 Ni1 . . 136.07(12) ?
C16 N6 N7 . . 120.21(14) ?
C16 N6 Ni1 . . 118.79(11) ?
N7 N6 Ni1 . . 120.66(11) ?
N6 N7 C18 . . 118.32(14) ?
N6 N7 H7N . . 121.7(15) ?
C18 N7 H7N . . 119.6(15) ?
C18 N8 C19 . . 130.77(15) ?
C18 N8 H8N . . 113.2(14) ?
C19 N8 H8N . . 115.9(14) ?
C2 C1 N1 . . 114.90(16) ?
C2 C1 H1 . . 122.5 ?
N1 C1 H1 . . 122.5 ?
C1 C2 S1 . . 110.19(13) ?
C1 C2 H2 . . 124.9 ?
S1 C2 H2 . . 124.9 ?
N1 C3 C4 . . 120.81(14) ?
N1 C3 S1 . . 113.76(12) ?
C4 C3 S1 . . 125.42(12) ?
N2 C4 C3 . . 112.28(14) ?
N2 C4 C5 . . 125.17(15) ?
C3 C4 C5 . . 122.55(14) ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
N3 C6 N4 . . 117.75(14) ?
N3 C6 S2 . . 126.98(12) ?
N4 C6 S2 . . 115.26(11) ?
C12 C7 C8 . . 119.82(17) ?
C12 C7 N4 . . 117.41(15) ?
C8 C7 N4 . . 122.49(16) ?
C7 C8 C9 . . 119.35(18) ?
C7 C8 H8 . . 120.3 ?
C9 C8 H8 . . 120.3 ?
C10 C9 C8 . . 120.67(19) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C11 C10 C9 . . 119.44(19) ?
C11 C10 H10 . . 120.3 ?
C9 C10 H10 . . 120.3 ?
C10 C11 C12 . . 120.2(2) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C7 C12 C11 . . 120.49(18) ?
C7 C12 H12 . . 119.8 ?
C11 C12 H12 . . 119.8 ?
C14 C13 N5 . . 114.44(16) ?
C14 C13 H13 . . 122.8 ?
N5 C13 H13 . . 122.8 ?
C13 C14 S3 . . 110.81(14) ?
C13 C14 H14 . . 124.6 ?
S3 C14 H14 . . 124.6 ?
N5 C15 C16 . . 120.30(15) ?
N5 C15 S3 . . 114.19(13) ?
C16 C15 S3 . . 125.19(13) ?
N6 C16 C15 . . 111.47(15) ?
N6 C16 C17 . . 125.99(16) ?
C15 C16 C17 . . 122.37(15) ?
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 ?
N8 C18 N7 . . 111.65(14) ?
N8 C18 S4 . . 126.23(13) ?
N7 C18 S4 . . 122.10(12) ?
C20 C19 C24 . . 119.69(16) ?
C20 C19 N8 . . 124.65(15) ?
C24 C19 N8 . . 115.51(15) ?
C21 C20 C19 . . 119.57(16) ?
C21 C20 H20 . . 120.2 ?
C19 C20 H20 . . 120.2 ?
C20 C21 C22 . . 120.99(17) ?
C20 C21 H21 . . 119.5 ?
C22 C21 H21 . . 119.5 ?
C23 C22 C21 . . 119.28(17) ?
C23 C22 H22 . . 120.4 ?
C21 C22 H22 . . 120.4 ?
C24 C23 C22 . . 120.36(17) ?
C24 C23 H23 . . 119.8 ?
C22 C23 H23 . . 119.8 ?
C23 C24 C19 . . 120.11(17) ?
C23 C24 H24 . . 119.9 ?
C19 C24 H24 . . 119.9 ?
H01 O1 H02 . . 96(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N2 . 2.0332(13) ?
Ni1 N6 . 2.0479(14) ?
Ni1 N5 . 2.0967(14) ?
Ni1 N1 . 2.1076(14) ?
Ni1 S2 . 2.3619(5) ?
Ni1 S4 . 2.4139(5) ?
S1 C2 . 1.7155(19) ?
S1 C3 . 1.7223(16) ?
S2 C6 . 1.7317(16) ?
S3 C14 . 1.705(2) ?
S3 C15 . 1.7121(17) ?
S4 C18 . 1.6837(17) ?
N1 C3 . 1.321(2) ?
N1 C1 . 1.372(2) ?
N2 C4 . 1.301(2) ?
N2 N3 . 1.3703(18) ?
N3 C6 . 1.331(2) ?
N4 C6 . 1.357(2) ?
N4 C7 . 1.413(2) ?
N4 H4N . 0.80(2) ?
N5 C15 . 1.322(2) ?
N5 C13 . 1.376(2) ?
N6 C16 . 1.294(2) ?
N6 N7 . 1.3633(19) ?
N7 C18 . 1.372(2) ?
N7 H7N . 0.82(2) ?
N8 C18 . 1.344(2) ?
N8 C19 . 1.408(2) ?
N8 H8N . 0.89(2) ?
C1 C2 . 1.362(2) ?
C1 H1 . 0.9500 ?
C2 H2 . 0.9500 ?
C3 C4 . 1.461(2) ?
C4 C5 . 1.492(2) ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5C . 0.9800 ?
C7 C12 . 1.383(3) ?
C7 C8 . 1.392(3) ?
C8 C9 . 1.392(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.391(3) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.381(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.387(3) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 C14 . 1.358(3) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 C16 . 1.462(2) ?
C16 C17 . 1.495(2) ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C19 C20 . 1.391(2) ?
C19 C24 . 1.400(2) ?
C20 C21 . 1.383(2) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.391(3) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.388(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.382(2) ?
C23 H23 . 0.9500 ?
C24 H24 . 0.9500 ?
O1 H01 . 0.837(17) ?
O1 H02 . 0.819(17) ?
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
N4 H4N S2 2_766 0.80(2) 2.54(2) 3.2595(15) 150.7(19)
N7 H7N Cl1 . 0.82(2) 2.45(2) 3.2050(15) 153.9(19)
N8 H8N Cl1 . 0.89(2) 2.23(2) 3.1051(16) 168.5(19)
O1 H01 Cl1 1_565 0.837(17) 2.329(17) 3.1653(19) 178(3)
O1 H02 N3 . 0.819(17) 2.40(2) 3.112(2) 146(3)
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N6 Ni1 N1 C1 . . . . -9.68(18) ?
N2 Ni1 N5 C13 . . . . -12.01(16) ?
Ni1 N1 C3 C4 . . . . -4.3(2) ?
Ni1 N2 C4 C3 . . . . -2.43(19) ?
Ni1 N2 N3 C6 . . . . 3.64(18) ?
N1 C3 C4 N2 . . . . 4.6(2) ?
N2 N3 C6 S2 . . . . -0.3(2) ?
C7 N4 C6 N3 . . . . -3.9(3) ?
Ni1 S2 C6 N3 . . . . -2.24(15) ?
C6 N4 C7 C8 . . . . -41.3(3) ?
Ni1 N5 C15 C16 . . . . -6.61(19) ?
Ni1 N6 C16 C15 . . . . 4.66(19) ?
Ni1 N6 N7 C18 . . . . 5.4(2) ?
N5 C15 C16 N6 . . . . 1.6(2) ?
C19 N8 C18 S4 . . . . -4.7(3) ?
N6 N7 C18 S4 . . . . -6.0(2) ?
Ni1 S4 C18 N7 . . . . 3.48(14) ?
C18 N8 C19 C20 . . . . -23.1(3) ?
