#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/88/2218824.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_2218824
loop_
_publ_author_name
'Singh, Udai P.'
'Aggarwal, Vaibhave'
_publ_section_title
;Hydrogen-bonding and π--π stacking interactions in
 tris(1,10-phenanthroline-κ²N,N')nickel(II)
 bis{[1-tert-butylimidazole-2(3H)-thione-κS]trichloridonickelate(II)}
 acetonitrile disolvate
;
_journal_coeditor_code           SU2050
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m935
_journal_page_last               m936
_journal_paper_doi               10.1107/S1600536808018060
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ni (C12 H8 N2)3] [Ni Cl3 (C7 H12 N2 S1)]2 , 2C2 H3 N'
_chemical_formula_moiety
'C36 H24 N6 Ni 2+ , 2C7 H12 Cl3 N2 Ni1 S1 - , 2C2 H3 N'
_chemical_formula_sum            'C54 H54 Cl6 N12 Ni3 S2'
_chemical_formula_weight         1324.04
_chemical_name_systematic
;
tris(1,10-phenanthroline-κ²N,N')nickel(II)
bis{[1-tert-butylimidazole-2(3H)-thione-\kS]trichloridonickelate(II)}
acetonitrile disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.543(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.8953(15)
_cell_length_b                   15.2934(10)
_cell_length_c                   19.9417(19)
_cell_measurement_reflns_used    5736
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.71
_cell_volume                     5819.7(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30921
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.553
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5178
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0504
_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)+(0.0987P)²+2.7947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                3346
_reflns_number_total             5178
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su2050.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218824
_cod_database_fobs_code          2218824
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ni Ni1 0.00000 0.00042(5) 0.25000 0.0324(3) Uani . . 1.000
N N1 0.0571(2) 0.1054(2) 0.3259(2) 0.0353(12) Uani . . 1.000
N N2 0.0560(2) -0.0924(2) 0.3397(2) 0.0402(12) Uani . . 1.000
N N3 0.0611(2) -0.0069(3) 0.2013(2) 0.0394(12) Uani . . 1.000
C C8 0.1142(3) 0.1047(4) 0.3998(3) 0.0432(17) Uani . . 1.000
C C9 0.1465(3) 0.1812(4) 0.4422(3) 0.0543(19) Uani . . 1.000
C C10 0.1193(3) 0.2601(4) 0.4082(4) 0.060(2) Uani . . 1.000
C C11 0.0597(3) 0.2640(3) 0.3294(3) 0.048(2) Uani . . 1.000
C C12 0.0304(2) 0.1842(3) 0.2905(3) 0.0359(17) Uani . . 1.000
C C13 0.0280(3) 0.3432(4) 0.2882(4) 0.065(3) Uani . . 1.000
C C14 0.1128(3) -0.1368(3) 0.3578(3) 0.0534(19) Uani . . 1.000
C C15 0.1476(4) -0.1940(4) 0.4220(4) 0.069(2) Uani . . 1.000
C C16 0.1245(4) -0.2030(4) 0.4708(4) 0.071(2) Uani . . 1.000
C C17 0.0649(3) -0.1584(3) 0.4557(3) 0.0542(19) Uani . . 1.000
C C18 0.0313(3) -0.1036(3) 0.3870(3) 0.0424(17) Uani . . 1.000
C C19 0.1208(3) 0.0335(4) 0.2245(3) 0.0503(17) Uani . . 1.000
C C20 0.1528(3) 0.0259(4) 0.1814(4) 0.066(3) Uani . . 1.000
C C21 0.1223(4) -0.0231(5) 0.1145(4) 0.068(3) Uani . . 1.000
C C22 0.0604(3) -0.0683(4) 0.0887(4) 0.058(2) Uani . . 1.000
C C23 0.0315(3) -0.0582(3) 0.1348(3) 0.0410(17) Uani . . 1.000
C C24 0.0231(4) -0.1241(5) 0.0183(4) 0.072(3) Uani . . 1.000
C C25 -0.0359(4) -0.1657(4) -0.0022(4) 0.071(3) Uani . . 1.000
Ni Ni2 0.29979(3) 0.96924(4) 0.47969(4) 0.0434(2) Uani . . 1.000
Cl Cl1 0.25801(8) 0.97552(11) 0.55872(9) 0.0625(6) Uani . . 1.000
Cl Cl2 0.27465(7) 0.88260(10) 0.37416(8) 0.0583(5) Uani . . 1.000
Cl Cl3 0.27772(7) 1.10207(9) 0.42193(8) 0.0528(5) Uani . . 1.000
S S1 0.41282(7) 0.93790(9) 0.58439(8) 0.0452(4) Uani . . 1.000
N N4 0.4404(2) 0.8996(3) 0.4710(3) 0.0408(16) Uani . . 1.000
N N5 0.5332(2) 0.8910(3) 0.5920(2) 0.0381(12) Uani . . 1.000
C C1 0.4636(3) 0.9081(3) 0.5493(3) 0.0359(17) Uani . . 1.000
C C2 0.5514(3) 0.8728(4) 0.5376(3) 0.0479(19) Uani . . 1.000
C C3 0.4945(3) 0.8778(4) 0.4641(3) 0.0481(17) Uani . . 1.000
C C4 0.5832(3) 0.8870(4) 0.6823(3) 0.0452(17) Uani . . 1.000
C C5 0.5869(4) 0.9750(4) 0.7181(4) 0.089(3) Uani . . 1.000
C C6 0.6584(6) 0.8705(16) 0.7056(9) 0.093(6) Uani . . 0.75(3)
C C7 0.5581(4) 0.8178(5) 0.7141(4) 0.077(3) Uani . . 1.000
C C6A 0.643(2) 0.830(4) 0.695(3) 0.093(6) Uani . . 0.25(3)
N N6 0.3858(4) 0.7541(4) 0.3045(4) 0.091(3) Uani . . 1.000
C C26 0.3366(4) 0.7841(4) 0.2533(4) 0.066(3) Uani . . 1.000
C C27 0.2734(4) 0.8224(5) 0.1875(5) 0.093(3) Uani . . 1.000
H H8 0.13350 0.05120 0.42420 0.0520 Uiso calc R 1.000
H H9 0.18670 0.17810 0.49400 0.0650 Uiso calc R 1.000
H H10 0.14000 0.31130 0.43680 0.0720 Uiso calc R 1.000
H H13 0.04640 0.39620 0.31450 0.0780 Uiso calc R 1.000
H H14 0.13000 -0.12900 0.32550 0.0640 Uiso calc R 1.000
H H15 0.18620 -0.22550 0.43130 0.0830 Uiso calc R 1.000
H H16 0.14870 -0.23950 0.51540 0.0860 Uiso calc R 1.000
H H19 0.14210 0.06790 0.27070 0.0600 Uiso calc R 1.000
H H20 0.19480 0.05460 0.19920 0.0790 Uiso calc R 1.000
H H21 0.14270 -0.02700 0.08520 0.0810 Uiso calc R 1.000
H H24 0.04090 -0.13130 -0.01350 0.0870 Uiso calc R 1.000
H H25 -0.05840 -0.20020 -0.04830 0.0850 Uiso calc R 1.000
H H2 0.593(3) 0.867(3) 0.555(3) 0.036(14) Uiso . . 1.000
H H3 0.486(3) 0.868(4) 0.409(4) 0.061(16) Uiso . . 1.000
H H5A 0.59570 1.01920 0.69050 0.1340 Uiso calc R 1.000
H H5B 0.62410 0.97510 0.77410 0.1340 Uiso calc R 1.000
H H4 0.397(3) 0.897(3) 0.435(3) 0.039(15) Uiso . . 1.000
H H6A 0.67440 0.92000 0.69040 0.1380 Uiso calc . 0.75(3)
H H6B 0.65930 0.81930 0.67830 0.1380 Uiso calc . 0.75(3)
H H6C 0.68860 0.86190 0.76270 0.1380 Uiso calc . 0.75(3)
H H7A 0.50960 0.82750 0.69350 0.1160 Uiso calc R 1.000
H H7B 0.58520 0.82040 0.77180 0.1160 Uiso calc R 1.000
H H7C 0.56360 0.76130 0.69730 0.1160 Uiso calc R 1.000
H H5C 0.54330 0.98700 0.71250 0.1340 Uiso calc R 1.000
H H6A1 0.66990 0.86260 0.67940 0.1380 Uiso calc . 0.25(3)
H H6A2 0.62430 0.77870 0.66220 0.1380 Uiso calc . 0.25(3)
H H6A3 0.67260 0.81410 0.75030 0.1380 Uiso calc . 0.25(3)
H H27A 0.24970 0.85310 0.20790 0.1400 Uiso calc R 1.000
H H27B 0.24340 0.77720 0.15140 0.1400 Uiso calc R 1.000
H H27C 0.28470 0.86250 0.15930 0.1400 Uiso calc R 1.000
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N1 Ni1 N2 . . 93.42(13) no
N1 Ni1 N3 . . 93.77(18) no
N1 Ni1 N1 . 2_555 79.98(13) no
N1 Ni1 N2 . 2_555 170.55(15) no
N1 Ni1 N3 . 2_555 90.91(18) no
N2 Ni1 N3 . . 96.30(18) no
N1 Ni1 N2 2_555 . 170.55(15) no
N2 Ni1 N2 . 2_555 93.90(13) no
N2 Ni1 N3 . 2_555 79.49(18) no
N1 Ni1 N3 2_555 . 90.91(18) no
N2 Ni1 N3 2_555 . 79.49(18) no
N3 Ni1 N3 . 2_555 173.89(18) no
N1 Ni1 N2 2_555 2_555 93.42(13) no
N1 Ni1 N3 2_555 2_555 93.77(18) no
N2 Ni1 N3 2_555 2_555 96.30(18) no
Cl1 Ni2 Cl2 . . 133.14(7) no
Cl1 Ni2 Cl3 . . 104.92(7) no
Cl1 Ni2 S1 . . 94.21(6) no
Cl2 Ni2 Cl3 . . 100.47(6) no
Cl2 Ni2 S1 . . 107.47(6) no
Cl3 Ni2 S1 . . 118.25(6) no
Ni2 S1 C1 . . 111.11(19) no
Ni1 N1 C8 . . 129.5(3) no
Ni1 N1 C12 . . 112.5(3) no
C8 N1 C12 . . 118.0(4) no
C14 N2 C18 . . 118.0(4) no
Ni1 N2 C18 . . 112.9(4) no
Ni1 N2 C14 . . 128.9(4) no
Ni1 N3 C19 . . 129.3(4) no
C19 N3 C23 . . 118.1(5) no
Ni1 N3 C23 . . 112.5(4) no
C1 N4 C3 . . 110.0(5) no
C2 N5 C4 . . 124.5(5) no
C1 N5 C2 . . 107.7(4) no
C1 N5 C4 . . 127.7(5) no
C1 N4 H4 . . 121(5) no
C3 N4 H4 . . 128(5) no
N1 C8 C9 . . 122.4(5) no
C8 C9 C10 . . 120.1(5) no
C9 C10 C11 . . 119.5(5) no
C10 C11 C12 . . 117.1(5) no
C12 C11 C13 . . 119.2(5) no
C10 C11 C13 . . 123.7(5) no
N1 C12 C12 . 2_555 117.6(4) no
N1 C12 C11 . . 123.0(5) no
C11 C12 C12 . 2_555 119.5(4) no
C11 C13 C13 . 2_555 121.3(6) no
N2 C14 C15 . . 123.5(7) no
C14 C15 C16 . . 118.6(8) no
C15 C16 C17 . . 121.3(6) no
C16 C17 C18 . . 116.1(6) no
C18 C17 C25 . 2_555 118.7(6) no
C16 C17 C25 . 2_555 125.2(5) no
N2 C18 C23 . 2_555 117.6(4) no
N2 C18 C17 . . 122.5(6) no
C17 C18 C23 . 2_555 119.9(6) no
N3 C19 C20 . . 122.1(5) no
C19 C20 C21 . . 119.5(7) no
C20 C21 C22 . . 120.5(8) no
C21 C22 C23 . . 117.0(6) no
C21 C22 C24 . . 125.7(8) no
C23 C22 C24 . . 117.3(7) no
N3 C23 C18 . 2_555 116.9(6) no
C18 C23 C22 2_555 . 120.3(5) no
N3 C23 C22 . . 122.8(6) no
C22 C24 C25 . . 122.1(8) no
C17 C25 C24 2_555 . 121.6(6) no
N1 C8 H8 . . 119.00 no
C9 C8 H8 . . 119.00 no
C10 C9 H9 . . 120.00 no
C8 C9 H9 . . 120.00 no
C11 C10 H10 . . 120.00 no
C9 C10 H10 . . 120.00 no
C13 C13 H13 2_555 . 119.00 no
C11 C13 H13 . . 119.00 no
N2 C14 H14 . . 118.00 no
C15 C14 H14 . . 118.00 no
C14 C15 H15 . . 121.00 no
C16 C15 H15 . . 121.00 no
C17 C16 H16 . . 120.00 no
C15 C16 H16 . . 119.00 no
N3 C19 H19 . . 119.00 no
C20 C19 H19 . . 119.00 no
C19 C20 H20 . . 120.00 no
C21 C20 H20 . . 120.00 no
C20 C21 H21 . . 120.00 no
C22 C21 H21 . . 120.00 no
C25 C24 H24 . . 119.00 no
C22 C24 H24 . . 119.00 no
C24 C25 H25 . . 119.00 no
C17 C25 H25 2_555 . 119.00 no
N4 C1 N5 . . 106.5(6) no
S1 C1 N5 . . 128.4(4) no
S1 C1 N4 . . 125.1(5) no
N5 C2 C3 . . 108.5(6) no
N4 C3 C2 . . 107.3(6) no
N5 C4 C6 . . 110.6(7) no
N5 C4 C5 . . 109.7(5) no
C5 C4 C6 . . 104.1(10) no
C5 C4 C7 . . 111.4(6) no
C5 C4 C6A . . 129(2) no
C6 C4 C7 . . 112.5(10) no
C6A C4 C7 . . 93(2) no
N5 C4 C7 . . 108.5(5) no
N5 C4 C6A . . 104.0(19) no
N5 C2 H2 . . 118(4) no
C3 C2 H2 . . 133(4) no
N4 C3 H3 . . 120(4) no
C2 C3 H3 . . 132(4) no
C4 C5 H5A . . 109.00 no
C4 C5 H5B . . 110.00 no
C4 C5 H5C . . 110.00 no
H5A C5 H5B . . 109.00 no
H5A C5 H5C . . 109.00 no
H5B C5 H5C . . 109.00 no
C4 C6 H6A . . 110.00 no
C4 C6 H6B . . 110.00 no
C4 C6 H6C . . 109.00 no
H6A C6 H6B . . 109.00 no
H6A C6 H6C . . 109.00 no
H6B C6 H6C . . 109.00 no
C4 C6A H6A2 . . 110.00 no
C4 C6A H6A3 . . 110.00 no
H6A1 C6A H6A2 . . 109.00 no
H6A1 C6A H6A3 . . 109.00 no
H6A2 C6A H6A3 . . 110.00 no
C4 C6A H6A1 . . 109.00 no
H7B C7 H7C . . 109.00 no
C4 C7 H7A . . 109.00 no
C4 C7 H7B . . 109.00 no
C4 C7 H7C . . 109.00 no
H7A C7 H7B . . 110.00 no
H7A C7 H7C . . 110.00 no
N6 C26 C27 . . 179.9(12) no
C26 C27 H27A . . 109.00 no
C26 C27 H27B . . 110.00 no
C26 C27 H27C . . 110.00 no
H27A C27 H27B . . 109.00 no
H27A C27 H27C . . 110.00 no
H27B C27 H27C . . 109.00 no
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 N1 . 2.095(3) no
Ni1 N2 . 2.079(3) no
Ni1 N3 . 2.101(5) no
Ni1 N1 2_555 2.095(3) no
Ni1 N2 2_555 2.079(3) no
Ni1 N3 2_555 2.101(5) no
Ni2 Cl2 . 2.2753(16) no
Ni2 Cl3 . 2.2507(15) no
Ni2 S1 . 2.3054(17) no
Ni2 Cl1 . 2.253(2) no
S1 C1 . 1.717(7) no
N1 C8 . 1.324(7) no
N1 C12 . 1.359(6) no
N2 C18 . 1.352(8) no
N2 C14 . 1.328(8) no
N3 C23 . 1.357(6) no
N3 C19 . 1.329(9) no
N4 C1 . 1.349(7) no
N4 C3 . 1.361(9) no
N5 C1 . 1.354(8) no
N5 C2 . 1.388(8) no
N5 C4 . 1.510(6) no
N4 H4 . 0.85(6) no
N6 C26 . 1.118(11) no
C8 C9 . 1.393(8) no
C9 C10 . 1.355(9) no
C10 C11 . 1.402(9) no
C11 C12 . 1.402(7) no
C11 C13 . 1.418(8) no
C12 C12 2_555 1.436(7) no
C13 C13 2_555 1.344(10) no
C14 C15 . 1.383(8) no
C15 C16 . 1.347(13) no
C16 C17 . 1.401(12) no
C17 C18 . 1.417(7) no
C17 C25 2_555 1.412(12) no
C18 C23 2_555 1.431(10) no
C19 C20 . 1.409(10) no
C20 C21 . 1.341(10) no
C21 C22 . 1.395(12) no
C22 C24 . 1.450(10) no
C22 C23 . 1.407(10) no
C24 C25 . 1.337(13) no
C8 H8 . 0.9300 no
C9 H9 . 0.9300 no
C10 H10 . 0.9300 no
C13 H13 . 0.9300 no
C14 H14 . 0.9300 no
C15 H15 . 0.9300 no
C16 H16 . 0.9300 no
C19 H19 . 0.9300 no
C20 H20 . 0.9300 no
C21 H21 . 0.9300 no
C24 H24 . 0.9300 no
C25 H25 . 0.9300 no
C2 C3 . 1.320(8) no
C4 C5 . 1.504(9) no
C4 C6A . 1.52(6) no
C4 C6 . 1.536(19) no
C4 C7 . 1.502(11) no
C2 H2 . 0.82(7) no
C3 H3 . 1.02(7) no
C5 H5A . 0.9600 no
C5 H5B . 0.9600 no
C5 H5C . 0.9600 no
C6 H6A . 0.9600 no
C6 H6B . 0.9600 no
C6 H6C . 0.9600 no
C6A H6A2 . 0.9600 no
C6A H6A3 . 0.9500 no
C6A H6A1 . 0.9700 no
C7 H7B . 0.9600 no
C7 H7C . 0.9600 no
C7 H7A . 0.9600 no
C26 C27 . 1.435(12) no
C27 H27A . 0.9600 no
C27 H27B . 0.9600 no
C27 H27C . 0.9600 no
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
N4 H4 Cl2 . 0.85(6) 2.37(7) 3.178(6) 160(6) yes
C2 H2 Cl3 3_676 0.82(7) 2.77(7) 3.552(8) 160(4) yes
C5 H5C S1 . 0.96 2.75 3.402(9) 126 yes
C7 H7A S1 . 0.96 2.68 3.409(8) 133 yes
C10 H10 Cl3 7_566 0.93 2.72 3.557(7) 151 yes
C25 H25 N6 8_454 0.93 2.60 3.502(9) 162 yes
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_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 Ni1 N1 C8 . . . 8.6(6) no
N3 Ni1 N1 C8 . . . -87.9(6) no
N1 Ni1 N1 C8 2_555 . . -178.2(6) no
N3 Ni1 N1 C8 2_555 . . 88.2(6) no
N2 Ni1 N1 C12 . . . -173.1(4) no
N3 Ni1 N1 C12 . . . 90.3(4) no
N1 Ni1 N1 C12 2_555 . . 0.1(4) no
N3 Ni1 N1 C12 2_555 . . -93.6(4) no
N1 Ni1 N2 C14 . . . -92.3(4) no
N3 Ni1 N2 C14 . . . 1.9(4) no
N2 Ni1 N2 C14 2_555 . . 81.7(4) no
N3 Ni1 N2 C14 2_555 . . 177.4(4) no
N1 Ni1 N2 C18 . . . 84.0(3) no
N3 Ni1 N2 C18 . . . 178.2(3) no
N2 Ni1 N2 C18 2_555 . . -102.0(3) no
N3 Ni1 N2 C18 2_555 . . -6.3(3) no
N1 Ni1 N3 C19 . . . 9.7(5) no
N2 Ni1 N3 C19 . . . -84.2(5) no
N1 Ni1 N3 C19 2_555 . . 89.7(5) no
N2 Ni1 N3 C19 2_555 . . -177.0(5) no
N1 Ni1 N3 C23 . . . -167.3(3) no
N2 Ni1 N3 C23 . . . 98.9(3) no
N1 Ni1 N3 C23 2_555 . . -87.3(3) no
N2 Ni1 N3 C23 2_555 . . 6.1(3) no
Cl3 Ni2 S1 C1 . . . -81.0(2) no
Cl1 Ni2 S1 C1 . . . 169.56(19) no
Cl2 Ni2 S1 C1 . . . 31.7(2) no
Ni2 S1 C1 N4 . . . -3.1(5) no
Ni2 S1 C1 N5 . . . 175.0(4) no
Ni1 N1 C8 C9 . . . 179.3(5) no
C8 N1 C12 C12 . . 2_555 178.3(6) no
Ni1 N1 C12 C11 . . . -180.0(5) no
C12 N1 C8 C9 . . . 1.1(10) no
Ni1 N1 C12 C12 . . 2_555 -0.2(6) no
C8 N1 C12 C11 . . . -1.5(9) no
Ni1 N2 C18 C23 . . 2_555 5.6(5) no
C14 N2 C18 C17 . . . 2.0(7) no
Ni1 N2 C18 C17 . . . -174.8(4) no
Ni1 N2 C14 C15 . . . 176.6(4) no
C14 N2 C18 C23 . . 2_555 -177.6(4) no
C18 N2 C14 C15 . . . 0.4(7) no
Ni1 N3 C19 C20 . . . -175.5(4) no
C23 N3 C19 C20 . . . 1.3(8) no
C19 N3 C23 C22 . . . -1.7(8) no
Ni1 N3 C23 C18 . . 2_555 -5.0(6) no
C19 N3 C23 C18 . . 2_555 177.6(5) no
Ni1 N3 C23 C22 . . . 175.6(4) no
C3 N4 C1 N5 . . . -0.3(6) no
C3 N4 C1 S1 . . . 178.2(4) no
C1 N4 C3 C2 . . . -0.1(7) no
C4 N5 C1 S1 . . . 5.2(8) no
C1 N5 C4 C5 . . . -62.7(8) no
C1 N5 C2 C3 . . . -0.6(7) no
C4 N5 C2 C3 . . . 176.5(5) no
C2 N5 C1 N4 . . . 0.5(6) no
C2 N5 C4 C7 . . . -117.4(7) no
C1 N5 C4 C7 . . . 59.2(8) no
C4 N5 C1 N4 . . . -176.5(5) no
C2 N5 C1 S1 . . . -177.8(4) no
C2 N5 C4 C5 . . . 120.8(7) no
C1 N5 C4 C6 . . . -176.9(11) no
C2 N5 C4 C6 . . . 6.5(12) no
N1 C8 C9 C10 . . . 0.5(11) no
C8 C9 C10 C11 . . . -1.8(11) no
C9 C10 C11 C12 . . . 1.4(11) no
C9 C10 C11 C13 . . . -179.0(7) no
C12 C11 C13 C13 . . 2_555 -2.3(11) no
C10 C11 C12 N1 . . . 0.2(10) no
C13 C11 C12 C12 . . 2_555 0.9(10) no
C10 C11 C12 C12 . . 2_555 -179.6(6) no
C13 C11 C12 N1 . . . -179.4(6) no
C10 C11 C13 C13 . . 2_555 178.1(8) no
N1 C12 C12 C11 . 2_555 2_555 -180.0(6) no
C11 C12 C12 N1 . 2_555 2_555 -180.0(6) no
N1 C12 C12 N1 . 2_555 2_555 0.3(8) no
C11 C12 C12 C11 . 2_555 2_555 -0.2(9) no
C11 C13 C13 C11 . 2_555 2_555 3.1(12) no
N2 C14 C15 C16 . . . -2.6(9) no
C14 C15 C16 C17 . . . 2.5(10) no
C15 C16 C17 C25 . . 2_555 178.2(6) no
C15 C16 C17 C18 . . . -0.4(9) no
C18 C17 C25 C24 . 2_555 2_555 1.8(9) no
C16 C17 C25 C24 . 2_555 2_555 -176.8(7) no
C16 C17 C18 C23 . . 2_555 177.6(5) no
C25 C17 C18 N2 2_555 . . 179.4(5) no
C25 C17 C18 C23 2_555 . 2_555 -1.1(8) no
C16 C17 C18 N2 . . . -1.9(8) no
C17 C18 C23 C22 . 2_555 2_555 -0.5(8) no
N2 C18 C23 N3 . 2_555 2_555 -0.4(7) no
C17 C18 C23 N3 . 2_555 2_555 -179.9(5) no
N2 C18 C23 C22 . 2_555 2_555 179.0(5) no
N3 C19 C20 C21 . . . 0.4(10) no
C19 C20 C21 C22 . . . -1.8(10) no
C20 C21 C22 C24 . . . -179.1(7) no
C20 C21 C22 C23 . . . 1.4(10) no
C24 C22 C23 C18 . . 2_555 1.5(8) no
C21 C22 C23 N3 . . . 0.4(9) no
C24 C22 C23 N3 . . . -179.2(5) no
C23 C22 C24 C25 . . . -0.9(10) no
C21 C22 C24 C25 . . . 179.6(7) no
C21 C22 C23 C18 . . 2_555 -179.0(6) no
C22 C24 C25 C17 . . 2_555 -0.8(11) no
N5 C2 C3 N4 . . . 0.5(7) no
