#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/59/2225987.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_2225987
loop_
_publ_author_name
'Khan, Islam Ullah'
'Şahin, Onur'
'Jillani, Shehzada Muhammad Sajid'
'Sharif, Shahzad'
'Büyükgüngör, Orhan'
_publ_section_title
;
 Bis(1,3-benzothiazole-2-thiolato)[(Z)-methyl
 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetate]nickel(II)
;
_journal_coeditor_code           SJ2774
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m587
_journal_page_last               m588
_journal_paper_doi               10.1107/S1600536810015072
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C7 H4 N S2)2 (C7 H9 N3 O3 S)]'
_chemical_formula_moiety         'C21 H17 N5 Ni O3 S5'
_chemical_formula_sum            'C21 H17 N5 Ni O3 S5'
_chemical_formula_weight         606.41
_chemical_name_systematic
;
Bis(1,3-benzothiazole-2-thiolato)[(Z)-methyl
2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetate]nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.639(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8387(11)
_cell_length_b                   7.8701(5)
_cell_length_c                   17.9861(10)
_cell_measurement_reflns_used    4277
_cell_measurement_temperature    296
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      2.29
_cell_volume                     2496.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26981
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6164
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0433
_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)+(0.0609P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                3512
_reflns_number_total             6164
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2774.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225987
_cod_database_fobs_code          2225987
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.1273(2) 0.1742(5) 1.06227(18) 0.0477(9) Uani d . 1 . .
C C2 0.0859(2) 0.3229(6) 1.0511(2) 0.0597(11) Uani d . 1 . .
H H2 0.1078 0.4225 1.0367 0.072 Uiso calc R 1 . .
C C3 0.0109(3) 0.3189(8) 1.0620(3) 0.0794(15) Uani d . 1 . .
H H3 -0.0182 0.4171 1.0540 0.095 Uiso calc R 1 . .
C C4 -0.0216(3) 0.1725(9) 1.0845(3) 0.0903(18) Uani d . 1 . .
H H4 -0.0722 0.1741 1.0916 0.108 Uiso calc R 1 . .
C C5 0.0185(3) 0.0264(8) 1.0963(3) 0.0841(16) Uani d . 1 . .
H H5 -0.0040 -0.0717 1.1115 0.101 Uiso calc R 1 . .
C C6 0.0942(2) 0.0261(6) 1.0853(2) 0.0607(11) Uani d . 1 . .
C C7 0.2253(2) -0.0043(5) 1.06449(18) 0.0443(9) Uani d . 1 . .
C C8 0.1283(2) 0.1743(5) 0.80170(18) 0.0440(9) Uani d . 1 . .
C C9 0.0844(2) 0.0802(6) 0.7465(2) 0.0593(11) Uani d . 1 . .
H H9 0.0446 0.1301 0.7146 0.071 Uiso calc R 1 . .
C C10 0.1009(2) -0.0861(6) 0.7403(2) 0.0646(12) Uani d . 1 . .
H H10 0.0720 -0.1508 0.7032 0.078 Uiso calc R 1 . .
C C11 0.1593(3) -0.1627(5) 0.7872(2) 0.0602(11) Uani d . 1 . .
H H11 0.1693 -0.2774 0.7810 0.072 Uiso calc R 1 . .
C C12 0.2033(2) -0.0723(5) 0.8431(2) 0.0474(9) Uani d . 1 . .
H H12 0.2420 -0.1248 0.8753 0.057 Uiso calc R 1 . .
C C13 0.18813(18) 0.0992(4) 0.84986(16) 0.0342(7) Uani d . 1 . .
C C14 0.20073(18) 0.3672(4) 0.89389(18) 0.0396(8) Uani d . 1 . .
C C15 0.4252(2) 0.2366(5) 0.90876(18) 0.0449(9) Uani d . 1 . .
C C16 0.5309(2) 0.2658(5) 1.01051(19) 0.0511(10) Uani d . 1 . .
H H16 0.5764 0.2740 1.0431 0.061 Uiso calc R 1 . .
C C17 0.46199(18) 0.2752(4) 1.03122(17) 0.0395(8) Uani d . 1 . .
C C18 0.44057(19) 0.3070(5) 1.10545(17) 0.0400(8) Uani d . 1 . .
C C19 0.4991(2) 0.3044(5) 1.17575(19) 0.0480(10) Uani d . 1 . .
C C20 0.6241(2) 0.3713(7) 1.2288(2) 0.0851(16) Uani d . 1 . .
H H20A 0.6677 0.4288 1.2156 0.128 Uiso calc R 1 . .
H H20B 0.6367 0.2549 1.2407 0.128 Uiso calc R 1 . .
H H20C 0.6085 0.4257 1.2718 0.128 Uiso calc R 1 . .
C C21 0.2788(2) 0.4476(6) 1.1692(2) 0.0766(14) Uani d . 1 . .
H H21A 0.2668 0.4729 1.2183 0.115 Uiso calc R 1 . .
H H21B 0.2407 0.3734 1.1434 0.115 Uiso calc R 1 . .
H H21C 0.2801 0.5511 1.1412 0.115 Uiso calc R 1 . .
N N1 0.20268(14) 0.1531(4) 1.05239(14) 0.0379(7) Uani d . 1 . .
N N2 0.22816(14) 0.2105(3) 0.90121(14) 0.0341(6) Uani d . 1 . .
N N3 0.40088(14) 0.2583(4) 0.97356(14) 0.0390(7) Uani d . 1 . .
N N4 0.36948(16) 0.3292(4) 1.10589(14) 0.0421(7) Uani d . 1 . .
N N5 0.3796(2) 0.2109(6) 0.84349(18) 0.0689(11) Uani d D 1 . .
H H5A 0.3330(13) 0.195(6) 0.846(3) 0.099(18) Uiso d D 1 . .
H H5B 0.400(2) 0.197(5) 0.8034(15) 0.075(14) Uiso d D 1 . .
O O1 0.35067(14) 0.3667(4) 1.17628(12) 0.0565(7) Uani d . 1 . .
O O2 0.48854(16) 0.2341(4) 1.23206(15) 0.0793(10) Uani d . 1 . .
O O3 0.56225(14) 0.3783(4) 1.16549(13) 0.0603(7) Uani d . 1 . .
S S1 0.15776(7) -0.14012(16) 1.09195(7) 0.0752(4) Uani d . 1 . .
S S2 0.31353(5) -0.06091(13) 1.04963(6) 0.0561(3) Uani d . 1 . .
S S3 0.12298(6) 0.38890(12) 0.82287(6) 0.0565(3) Uani d . 1 . .
S S4 0.24041(6) 0.52105(12) 0.95328(5) 0.0520(3) Uani d . 1 . .
S S5 0.52295(5) 0.23624(15) 0.91477(5) 0.0567(3) Uani d . 1 . .
Ni Ni1 0.29632(2) 0.24588(5) 1.00641(2) 0.03629(14) Uani d . 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 N1 . . 126.0(4) ?
C2 C1 C6 . . 120.5(4) ?
N1 C1 C6 . . 113.4(4) ?
C3 C2 C1 . . 117.9(5) ?
C3 C2 H2 . . 121.0 ?
C1 C2 H2 . . 121.0 ?
C4 C3 C2 . . 121.4(5) ?
C4 C3 H3 . . 119.3 ?
C2 C3 H3 . . 119.3 ?
C5 C4 C3 . . 121.3(5) ?
C5 C4 H4 . . 119.3 ?
C3 C4 H4 . . 119.3 ?
C4 C5 C6 . . 118.7(5) ?
C4 C5 H5 . . 120.7 ?
C6 C5 H5 . . 120.7 ?
C5 C6 C1 . . 120.2(4) ?
C5 C6 S1 . . 129.3(4) ?
C1 C6 S1 . . 110.5(3) ?
N1 C7 S2 . . 119.5(3) ?
N1 C7 S1 . . 114.8(3) ?
S2 C7 S1 . . 125.7(2) ?
C9 C8 C13 . . 120.9(4) ?
C9 C8 S3 . . 129.4(3) ?
C13 C8 S3 . . 109.6(2) ?
C10 C9 C8 . . 118.2(4) ?
C10 C9 H9 . . 120.9 ?
C8 C9 H9 . . 120.9 ?
C9 C10 C11 . . 121.8(4) ?
C9 C10 H10 . . 119.1 ?
C11 C10 H10 . . 119.1 ?
C12 C11 C10 . . 121.1(4) ?
C12 C11 H11 . . 119.4 ?
C10 C11 H11 . . 119.4 ?
C11 C12 C13 . . 118.1(3) ?
C11 C12 H12 . . 121.0 ?
C13 C12 H12 . . 121.0 ?
C12 C13 N2 . . 125.8(3) ?
C12 C13 C8 . . 119.8(3) ?
N2 C13 C8 . . 114.4(3) ?
N2 C14 S4 . . 119.2(2) ?
N2 C14 S3 . . 113.8(2) ?
S4 C14 S3 . . 126.9(2) ?
N3 C15 N5 . . 123.9(3) ?
N3 C15 S5 . . 114.1(2) ?
N5 C15 S5 . . 121.9(3) ?
C17 C16 S5 . . 110.2(3) ?
C17 C16 H16 . . 124.9 ?
S5 C16 H16 . . 124.9 ?
C16 C17 N3 . . 115.8(3) ?
C16 C17 C18 . . 129.7(3) ?
N3 C17 C18 . . 114.4(3) ?
N4 C18 C17 . . 115.0(3) ?
N4 C18 C19 . . 123.8(3) ?
C17 C18 C19 . . 121.1(3) ?
O2 C19 O3 . . 125.2(3) ?
O2 C19 C18 . . 122.5(3) ?
O3 C19 C18 . . 112.2(3) ?
O3 C20 H20A . . 109.5 ?
O3 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
O3 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O1 C21 H21A . . 109.5 ?
O1 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
O1 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C7 N1 C1 . . 111.8(3) ?
C7 N1 Ni1 . . 98.7(2) ?
C1 N1 Ni1 . . 148.0(2) ?
C14 N2 C13 . . 112.0(3) ?
C14 N2 Ni1 . . 96.95(19) ?
C13 N2 Ni1 . . 148.1(2) ?
C15 N3 C17 . . 110.3(3) ?
C15 N3 Ni1 . . 133.5(2) ?
C17 N3 Ni1 . . 115.8(2) ?
C18 N4 O1 . . 114.2(3) ?
C18 N4 Ni1 . . 115.5(2) ?
O1 N4 Ni1 . . 128.5(2) ?
C15 N5 H5A . . 116(3) ?
C15 N5 H5B . . 118(3) ?
H5A N5 H5B . . 125(4) ?
N4 O1 C21 . . 110.6(2) ?
C19 O3 C20 . . 116.0(3) ?
C6 S1 C7 . . 89.47(19) ?
C7 S2 Ni1 . . 74.11(13) ?
C8 S3 C14 . . 90.12(16) ?
C14 S4 Ni1 . . 74.26(11) ?
C16 S5 C15 . . 89.61(17) ?
N3 Ni1 N1 . . 160.83(11) ?
N3 Ni1 N2 . . 100.11(10) ?
N1 Ni1 N2 . . 85.53(10) ?
N3 Ni1 N4 . . 76.10(10) ?
N1 Ni1 N4 . . 101.37(10) ?
N2 Ni1 N4 . . 169.15(11) ?
N3 Ni1 S4 . . 100.16(8) ?
N1 Ni1 S4 . . 98.95(8) ?
N2 Ni1 S4 . . 68.27(7) ?
N4 Ni1 S4 . . 102.12(8) ?
N3 Ni1 S2 . . 93.47(8) ?
N1 Ni1 S2 . . 67.44(8) ?
N2 Ni1 S2 . . 100.15(7) ?
N4 Ni1 S2 . . 90.28(9) ?
S4 Ni1 S2 . . 163.39(4) ?
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
C1 C2 . 1.382(6) ?
C1 N1 . 1.392(4) ?
C1 C6 . 1.398(5) ?
C2 C3 . 1.380(6) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.378(8) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.354(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.394(6) ?
C5 H5 . 0.9300 ?
C6 S1 . 1.724(5) ?
C7 N1 . 1.311(4) ?
C7 S2 . 1.695(4) ?
C7 S1 . 1.737(4) ?
C8 C9 . 1.383(5) ?
C8 C13 . 1.401(4) ?
C8 S3 . 1.737(4) ?
C9 C10 . 1.350(6) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.377(6) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.376(5) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.385(5) ?
C12 H12 . 0.9300 ?
C13 N2 . 1.390(4) ?
C14 N2 . 1.326(4) ?
C14 S4 . 1.697(3) ?
C14 S3 . 1.747(3) ?
C15 N3 . 1.315(4) ?
C15 N5 . 1.340(4) ?
C15 S5 . 1.730(4) ?
C16 C17 . 1.339(5) ?
C16 S5 . 1.722(4) ?
C16 H16 . 0.9300 ?
C17 N3 . 1.394(4) ?
C17 C18 . 1.464(5) ?
C18 N4 . 1.281(4) ?
C18 C19 . 1.514(4) ?
C19 O2 . 1.194(4) ?
C19 O3 . 1.305(4) ?
C20 O3 . 1.463(4) ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 O1 . 1.421(4) ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
N1 Ni1 . 2.103(3) y
N2 Ni1 . 2.108(2) y
N3 Ni1 . 2.042(3) y
N4 O1 . 1.389(3) ?
N4 Ni1 . 2.153(3) y
N5 H5A . 0.848(19) ?
N5 H5B . 0.863(19) ?
S2 Ni1 . 2.5410(11) y
S4 Ni1 . 2.5123(10) y
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
N5 H5A N2 . 0.848(19) 2.25(3) 3.036(5) 154(4)
N5 H5B O2 4_565 0.863(19) 2.24(3) 3.025(5) 150(4)
N5 H5B O1 4_565 0.863(19) 2.38(3) 3.036(4) 133(3)
C16 H16 O3 . 0.93 2.40 2.898(4) 113.6
C21 H21B N1 . 0.96 2.41 3.282(5) 150.7
C4 H4 Cg2 3_557 0.93 2.93 3.588(6) 129
C9 H9 Cg1 4_565 0.93 2.99 3.636(4) 128
C21 H21A Cg2 4_566 0.96 2.76 3.556(4) 141
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
N1 C1 C2 C3 . . . . 178.5(3) ?
C6 C1 C2 C3 . . . . -1.3(5) ?
C1 C2 C3 C4 . . . . 1.0(6) ?
C2 C3 C4 C5 . . . . -0.4(7) ?
C3 C4 C5 C6 . . . . 0.0(7) ?
C4 C5 C6 C1 . . . . -0.2(6) ?
C4 C5 C6 S1 . . . . -177.0(4) ?
C2 C1 C6 C5 . . . . 0.9(6) ?
N1 C1 C6 C5 . . . . -178.9(3) ?
C2 C1 C6 S1 . . . . 178.2(3) ?
N1 C1 C6 S1 . . . . -1.6(4) ?
C13 C8 C9 C10 . . . . -0.1(6) ?
S3 C8 C9 C10 . . . . 178.6(3) ?
C8 C9 C10 C11 . . . . 0.3(6) ?
C9 C10 C11 C12 . . . . 0.4(6) ?
C10 C11 C12 C13 . . . . -1.4(6) ?
C11 C12 C13 N2 . . . . -177.8(3) ?
C11 C12 C13 C8 . . . . 1.6(5) ?
C9 C8 C13 C12 . . . . -0.9(5) ?
S3 C8 C13 C12 . . . . -179.8(3) ?
C9 C8 C13 N2 . . . . 178.5(3) ?
S3 C8 C13 N2 . . . . -0.4(4) ?
S5 C16 C17 N3 . . . . 0.5(4) ?
S5 C16 C17 C18 . . . . -176.9(3) ?
C16 C17 C18 N4 . . . . 171.8(4) ?
N3 C17 C18 N4 . . . . -5.7(5) ?
C16 C17 C18 C19 . . . . -11.0(6) ?
N3 C17 C18 C19 . . . . 171.5(3) ?
N4 C18 C19 O2 . . . . 41.7(6) ?
C17 C18 C19 O2 . . . . -135.2(4) ?
N4 C18 C19 O3 . . . . -141.9(4) ?
C17 C18 C19 O3 . . . . 41.1(5) ?
S2 C7 N1 C1 . . . . 175.8(2) ?
S1 C7 N1 C1 . . . . -1.9(4) ?
S2 C7 N1 Ni1 . . . . 5.9(3) ?
S1 C7 N1 Ni1 . . . . -171.79(17) ?
C2 C1 N1 C7 . . . . -177.5(3) ?
C6 C1 N1 C7 . . . . 2.3(4) ?
C2 C1 N1 Ni1 . . . . -16.7(6) ?
C6 C1 N1 Ni1 . . . . 163.1(3) ?
S4 C14 N2 C13 . . . . 178.3(2) ?
S3 C14 N2 C13 . . . . 0.1(4) ?
S4 C14 N2 Ni1 . . . . 11.9(3) ?
S3 C14 N2 Ni1 . . . . -166.23(18) ?
C12 C13 N2 C14 . . . . 179.5(3) ?
C8 C13 N2 C14 . . . . 0.1(4) ?
C12 C13 N2 Ni1 . . . . -26.7(6) ?
C8 C13 N2 Ni1 . . . . 153.9(3) ?
N5 C15 N3 C17 . . . . 177.6(4) ?
S5 C15 N3 C17 . . . . -0.2(4) ?
N5 C15 N3 Ni1 . . . . 5.6(6) ?
S5 C15 N3 Ni1 . . . . -172.25(18) ?
C16 C17 N3 C15 . . . . -0.2(5) ?
C18 C17 N3 C15 . . . . 177.6(3) ?
C16 C17 N3 Ni1 . . . . 173.4(3) ?
C18 C17 N3 Ni1 . . . . -8.8(4) ?
C17 C18 N4 O1 . . . . -177.3(3) ?
C19 C18 N4 O1 . . . . 5.6(5) ?
C17 C18 N4 Ni1 . . . . 16.7(4) ?
C19 C18 N4 Ni1 . . . . -160.4(3) ?
C18 N4 O1 C21 . . . . 159.1(3) ?
Ni1 N4 O1 C21 . . . . -37.2(4) ?
O2 C19 O3 C20 . . . . 0.5(6) ?
C18 C19 O3 C20 . . . . -175.8(4) ?
C5 C6 S1 C7 . . . . 177.4(4) ?
C1 C6 S1 C7 . . . . 0.4(3) ?
N1 C7 S1 C6 . . . . 0.9(3) ?
S2 C7 S1 C6 . . . . -176.7(3) ?
N1 C7 S2 Ni1 . . . . -5.0(2) ?
S1 C7 S2 Ni1 . . . . 172.4(2) ?
C9 C8 S3 C14 . . . . -178.4(4) ?
C13 C8 S3 C14 . . . . 0.4(3) ?
N2 C14 S3 C8 . . . . -0.3(3) ?
S4 C14 S3 C8 . . . . -178.2(3) ?
N2 C14 S4 Ni1 . . . . -10.3(2) ?
S3 C14 S4 Ni1 . . . . 167.6(3) ?
C17 C16 S5 C15 . . . . -0.5(3) ?
N3 C15 S5 C16 . . . . 0.4(3) ?
N5 C15 S5 C16 . . . . -177.5(4) ?
C15 N3 Ni1 N1 . . . . 100.0(4) ?
C17 N3 Ni1 N1 . . . . -71.8(4) ?
C15 N3 Ni1 N2 . . . . -5.8(4) ?
C17 N3 Ni1 N2 . . . . -177.5(2) ?
C15 N3 Ni1 N4 . . . . -175.4(4) ?
C17 N3 Ni1 N4 . . . . 12.9(2) ?
C15 N3 Ni1 S4 . . . . -75.3(3) ?
C17 N3 Ni1 S4 . . . . 113.0(2) ?
C15 N3 Ni1 S2 . . . . 95.2(3) ?
C17 N3 Ni1 S2 . . . . -76.6(2) ?
C7 N1 Ni1 N3 . . . . -8.9(4) ?
C1 N1 Ni1 N3 . . . . -170.9(4) ?
C7 N1 Ni1 N2 . . . . 99.2(2) ?
C1 N1 Ni1 N2 . . . . -62.8(4) ?
C7 N1 Ni1 N4 . . . . -89.2(2) ?
C1 N1 Ni1 N4 . . . . 108.7(4) ?
C7 N1 Ni1 S4 . . . . 166.38(19) ?
C1 N1 Ni1 S4 . . . . 4.3(4) ?
C7 N1 Ni1 S2 . . . . -3.72(18) ?
C1 N1 Ni1 S2 . . . . -165.8(4) ?
C14 N2 Ni1 N3 . . . . -104.5(2) ?
C13 N2 Ni1 N3 . . . . 99.9(4) ?
C14 N2 Ni1 N1 . . . . 94.0(2) ?
C13 N2 Ni1 N1 . . . . -61.6(4) ?
C14 N2 Ni1 N4 . . . . -36.0(6) ?
C13 N2 Ni1 N4 . . . . 168.4(5) ?
C14 N2 Ni1 S4 . . . . -7.52(18) ?
C13 N2 Ni1 S4 . . . . -163.1(4) ?
C14 N2 Ni1 S2 . . . . 160.08(19) ?
C13 N2 Ni1 S2 . . . . 4.5(4) ?
C18 N4 Ni1 N3 . . . . -16.6(3) ?
O1 N4 Ni1 N3 . . . . 179.9(3) ?
C18 N4 Ni1 N1 . . . . 144.0(3) ?
O1 N4 Ni1 N1 . . . . -19.6(3) ?
C18 N4 Ni1 N2 . . . . -87.2(6) ?
O1 N4 Ni1 N2 . . . . 109.2(6) ?
C18 N4 Ni1 S4 . . . . -114.2(3) ?
O1 N4 Ni1 S4 . . . . 82.2(3) ?
C18 N4 Ni1 S2 . . . . 76.9(3) ?
O1 N4 Ni1 S2 . . . . -86.6(3) ?
C14 S4 Ni1 N3 . . . . 102.97(14) ?
C14 S4 Ni1 N1 . . . . -75.46(14) ?
C14 S4 Ni1 N2 . . . . 6.05(15) ?
C14 S4 Ni1 N4 . . . . -179.22(15) ?
C14 S4 Ni1 S2 . . . . -41.67(19) ?
C7 S2 Ni1 N3 . . . . -178.75(14) ?
C7 S2 Ni1 N1 . . . . 2.95(14) ?
C7 S2 Ni1 N2 . . . . -77.83(14) ?
C7 S2 Ni1 N4 . . . . 105.16(14) ?
C7 S2 Ni1 S4 . . . . -33.55(19) ?
