#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301863 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/34/7203450.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7203450
loop_
_publ_author_name
'Du, Miao'
'Li, Cheng-Peng'
'Zhao, Xiao-Jun'
_publ_section_title
;
 Hierarchical regulated assembly of new metallosupramolecular networks
 based on metal thiocyanate and
 trans-1-(2-pyridyl)-2-(4-pyridyl)ethylene (bpe)via multiple
 interactions
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              552
_journal_paper_doi               10.1039/b606400k
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C27 H26 N6 Ni O2 S2'
_chemical_formula_weight         589.37
_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                103.457(2)
_cell_angle_beta                 96.601(2)
_cell_angle_gamma                97.377(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0804(12)
_cell_length_b                   10.6630(13)
_cell_length_c                   14.8873(19)
_cell_measurement_reflns_used    1561
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.92
_cell_measurement_theta_min      2.51
_cell_volume                     1374.5(3)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8020
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.777317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Pale-Green
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         4805
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0421
_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)+(0.0606P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                3376
_reflns_number_total             4805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606400k.txt
_cod_data_source_block           2
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.70848(4) 0.79890(4) 0.74143(3) 0.03798(15) Uani 1 1 d . . .
S1 S 1.06945(12) 1.17646(10) 0.88706(8) 0.0726(3) Uani 1 1 d . A .
S2 S 0.36867(13) 0.40157(11) 0.60092(7) 0.0743(3) Uani 1 1 d . A .
O1 O 0.6468(2) 0.7989(2) 0.87301(15) 0.0503(6) Uani 1 1 d . A .
H1 H 0.6236 0.7165 0.8836 0.060 Uiso 1 1 calc R . .
N1 N 0.8372(3) 0.9789(3) 0.7907(2) 0.0496(7) Uani 1 1 d . A .
N2 N 0.5790(3) 0.6208(3) 0.6890(2) 0.0519(7) Uani 1 1 d . A .
N3 N 0.5209(3) 0.8855(3) 0.70527(18) 0.0436(6) Uani 1 1 d . A .
N4 N -0.0114(3) 1.2485(3) 0.48980(19) 0.0481(7) Uani 1 1 d . . .
C1 C 0.9316(4) 1.0614(3) 0.8321(2) 0.0441(8) Uani 1 1 d . . .
C2 C 0.4914(4) 0.5294(3) 0.6513(2) 0.0438(8) Uani 1 1 d . . .
C3 C 0.5247(4) 0.9689(3) 0.6514(2) 0.0516(9) Uani 1 1 d . . .
H3 H 0.6130 0.9882 0.6278 0.062 Uiso 1 1 calc R A .
C4 C 0.4046(4) 1.0282(3) 0.6285(3) 0.0559(9) Uani 1 1 d . A .
H4 H 0.4129 1.0845 0.5895 0.067 Uiso 1 1 calc R . .
C5 C 0.2718(4) 1.0048(3) 0.6633(2) 0.0466(8) Uani 1 1 d . . .
C6 C 0.2692(4) 0.9191(4) 0.7201(2) 0.0560(9) Uani 1 1 d . A .
H6 H 0.1834 0.9004 0.7462 0.067 Uiso 1 1 calc R . .
C7 C 0.3912(4) 0.8619(3) 0.7383(2) 0.0535(9) Uani 1 1 d . . .
H7 H 0.3844 0.8033 0.7757 0.064 Uiso 1 1 calc R A .
C8 C 0.1392(4) 1.0646(3) 0.6444(2) 0.0538(9) Uani 1 1 d . A .
H8 H 0.0645 1.0573 0.6816 0.065 Uiso 1 1 calc R . .
C9 C 0.1169(4) 1.1273(3) 0.5798(2) 0.0494(8) Uani 1 1 d . . .
H9 H 0.1903 1.1312 0.5414 0.059 Uiso 1 1 calc R A .
C10 C -0.0127(4) 1.1926(3) 0.5616(2) 0.0450(8) Uani 1 1 d . A .
C11 C -0.1273(4) 1.2005(4) 0.6156(3) 0.0611(10) Uani 1 1 d . . .
H11 H -0.1267 1.1620 0.6656 0.073 Uiso 1 1 calc R A .
C12 C -0.2426(4) 1.2664(4) 0.5941(3) 0.0669(11) Uani 1 1 d . A .
H12 H -0.3215 1.2711 0.6287 0.080 Uiso 1 1 calc R . .
C13 C -0.2396(4) 1.3245(4) 0.5219(3) 0.0602(10) Uani 1 1 d . . .
H13 H -0.3151 1.3706 0.5068 0.072 Uiso 1 1 calc R A .
C14 C -0.1218(4) 1.3130(3) 0.4721(3) 0.0574(9) Uani 1 1 d . A .
H14 H -0.1195 1.3529 0.4229 0.069 Uiso 1 1 calc R . .
N5 N 0.9010(9) 0.7246(10) 0.7858(7) 0.038(3) Uani 0.508(9) 1 d PG A 1
C15 C 0.9936(11) 0.7907(8) 0.8687(7) 0.058(3) Uani 0.508(9) 1 d PG A 1
H15A H 0.9702 0.8670 0.9048 0.070 Uiso 0.508(9) 1 calc PR A 1
C16 C 1.1213(9) 0.7426(7) 0.8975(5) 0.040(2) Uani 0.508(9) 1 d PG A 1
H16A H 1.1833 0.7868 0.9530 0.048 Uiso 0.508(9) 1 calc PR A 1
C17 C 1.1563(7) 0.6284(7) 0.8435(5) 0.037(2) Uani 0.508(9) 1 d PGD A 1
C18 C 1.0636(8) 0.5623(7) 0.7606(5) 0.047(3) Uani 0.508(9) 1 d PGD A 1
H18A H 1.0871 0.4859 0.7245 0.056 Uiso 0.508(9) 1 calc PR A 1
C19 C 0.9360(8) 0.6104(9) 0.7318(6) 0.036(2) Uani 0.508(9) 1 d PG A 1
H19A H 0.8739 0.5662 0.6763 0.044 Uiso 0.508(9) 1 calc PR A 1
C20 C 1.2961(7) 0.5846(8) 0.8665(5) 0.049(2) Uani 0.508(9) 1 d PD A 1
H20A H 1.3642 0.6467 0.9117 0.059 Uiso 0.508(9) 1 calc PR A 1
C21 C 1.3457(8) 0.4774(8) 0.8374(5) 0.046(2) Uani 0.508(9) 1 d PD A 1
H21A H 1.2765 0.4135 0.7943 0.056 Uiso 0.508(9) 1 calc PR A 1
C22 C 1.4881(7) 0.4371(9) 0.8588(6) 0.041(2) Uani 0.508(9) 1 d PGDU A 1
C23 C 1.5198(8) 0.3104(8) 0.8403(9) 0.067(4) Uani 0.508(9) 1 d PGD A 1
H23A H 1.4437 0.2403 0.8126 0.081 Uiso 0.508(9) 1 calc PR A 1
C24 C 1.6654(10) 0.2883(7) 0.8631(12) 0.075(4) Uani 0.508(9) 1 d PG A 1
H24A H 1.6867 0.2035 0.8507 0.091 Uiso 0.508(9) 1 calc PR A 1
C25 C 1.7792(7) 0.3931(10) 0.9045(11) 0.060(4) Uani 0.508(9) 1 d PG A 1
H25A H 1.8766 0.3783 0.9198 0.072 Uiso 0.508(9) 1 calc PR A 1
C26 C 1.7475(9) 0.5199(8) 0.9231(7) 0.029(2) Uani 0.508(9) 1 d PGU A 1
H26A H 1.8236 0.5900 0.9508 0.035 Uiso 0.508(9) 1 calc PR A 1
N6 N 1.6019(11) 0.5419(6) 0.9002(7) 0.036(2) Uani 0.508(9) 1 d PGU A 1
N5' N 0.8880(10) 0.7022(10) 0.7735(8) 0.044(4) Uani 0.492(9) 1 d PG A 2
C15' C 0.9917(10) 0.7539(8) 0.8542(7) 0.028(2) Uani 0.492(9) 1 d PG A 2
H15B H 0.9802 0.8305 0.8959 0.033 Uiso 0.492(9) 1 calc PR A 2
C16' C 1.1126(8) 0.6912(8) 0.8725(5) 0.036(2) Uani 0.492(9) 1 d PGU A 2
H16B H 1.1820 0.7258 0.9265 0.043 Uiso 0.492(9) 1 calc PR A 2
C17' C 1.1298(6) 0.5766(8) 0.8102(6) 0.040(2) Uani 0.492(9) 1 d PGDU A 2
C18' C 1.0261(9) 0.5249(9) 0.7295(6) 0.061(3) Uani 0.492(9) 1 d PGD A 2
H18B H 1.0376 0.4482 0.6878 0.073 Uiso 0.492(9) 1 calc PR A 2
C19' C 0.9052(10) 0.5876(11) 0.7112(6) 0.072(4) Uani 0.492(9) 1 d PGU A 2
H19B H 0.8358 0.5530 0.6572 0.087 Uiso 0.492(9) 1 calc PR A 2
C20' C 1.2512(7) 0.5008(8) 0.8243(6) 0.055(2) Uani 0.492(9) 1 d PDU A 2
H20B H 1.2374 0.4125 0.7939 0.065 Uiso 0.492(9) 1 calc PR A 2
C21' C 1.3803(7) 0.5556(8) 0.8794(6) 0.052(3) Uani 0.492(9) 1 d PD A 2
H21B H 1.3887 0.6402 0.9164 0.062 Uiso 0.492(9) 1 calc PR A 2
C22' C 1.5113(7) 0.4860(9) 0.8838(6) 0.035(2) Uani 0.492(9) 1 d PGDU A 2
C23' C 1.4993(9) 0.3508(9) 0.8563(8) 0.052(3) Uani 0.492(9) 1 d PGD A 2
H23B H 1.4053 0.2992 0.8368 0.062 Uiso 0.492(9) 1 calc PR A 2
C24' C 1.6279(14) 0.2929(7) 0.8580(11) 0.068(4) Uani 0.492(9) 1 d PG A 2
H24B H 1.6199 0.2024 0.8396 0.082 Uiso 0.492(9) 1 calc PR A 2
C25' C 1.7685(10) 0.3701(12) 0.8872(12) 0.072(5) Uani 0.492(9) 1 d PG A 2
H25B H 1.8545 0.3313 0.8883 0.087 Uiso 0.492(9) 1 calc PR A 2
C26' C 1.7805(6) 0.5052(11) 0.9147(10) 0.085(5) Uani 0.492(9) 1 d PG A 2
H26B H 1.8745 0.5569 0.9342 0.102 Uiso 0.492(9) 1 calc PR A 2
N6' N 1.6519(10) 0.5632(7) 0.9130(7) 0.043(3) Uani 0.492(9) 1 d PGU A 2
O2 O 0.7606(2) 0.7833(2) 0.60551(14) 0.0532(6) Uani 1 1 d . A .
H2A H 0.7006 0.7203 0.5688 0.064 Uiso 1 1 d R . .
H2B H 0.8516 0.7899 0.5971 0.064 Uiso 1 1 d R . .
C27 C 0.6351(5) 0.9034(4) 0.9477(3) 0.0777(13) Uani 1 1 d . . .
H27A H 0.7337 0.9465 0.9778 0.116 Uiso 1 1 calc R A .
H27B H 0.5816 0.8709 0.9917 0.116 Uiso 1 1 calc R . .
H27C H 0.5817 0.9643 0.9245 0.116 Uiso 1 1 calc R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N1 178.46(11) . . ?
N2 Ni1 O1 89.01(10) . . ?
N1 Ni1 O1 92.29(10) . . ?
N2 Ni1 N5' 88.0(3) . . ?
N1 Ni1 N5' 92.8(3) . . ?
O1 Ni1 N5' 88.9(3) . . ?
N2 Ni1 O2 86.35(10) . . ?
N1 Ni1 O2 92.35(10) . . ?
O1 Ni1 O2 175.35(9) . . ?
N5' Ni1 O2 90.5(3) . . ?
N2 Ni1 N3 88.70(11) . . ?
N1 Ni1 N3 90.45(11) . . ?
O1 Ni1 N3 91.38(9) . . ?
N5' Ni1 N3 176.7(3) . . ?
O2 Ni1 N3 88.92(9) . . ?
N2 Ni1 N5 94.9(3) . . ?
N1 Ni1 N5 86.0(3) . . ?
O1 Ni1 N5 86.5(3) . . ?
N5' Ni1 N5 7.3(5) . . ?
O2 Ni1 N5 93.5(3) . . ?
N3 Ni1 N5 175.8(3) . . ?
C27 O1 Ni1 130.3(2) . . ?
C27 O1 H1 114.9 . . ?
Ni1 O1 H1 114.9 . . ?
C1 N1 Ni1 161.2(3) . . ?
C2 N2 Ni1 169.3(3) . . ?
C3 N3 C7 116.0(3) . . ?
C3 N3 Ni1 122.6(2) . . ?
C7 N3 Ni1 121.4(2) . . ?
C14 N4 C10 118.3(3) . . ?
N1 C1 S1 177.5(3) . . ?
N2 C2 S2 178.7(3) . . ?
N3 C3 C4 123.4(3) . . ?
N3 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 115.8(3) . . ?
C6 C5 C8 119.7(3) . . ?
C4 C5 C8 124.5(3) . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
N3 C7 C6 123.7(3) . . ?
N3 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
C9 C8 C5 125.5(3) . . ?
C9 C8 H8 117.2 . . ?
C5 C8 H8 117.2 . . ?
C8 C9 C10 126.7(3) . . ?
C8 C9 H9 116.7 . . ?
C10 C9 H9 116.7 . . ?
N4 C10 C11 121.2(3) . . ?
N4 C10 C9 115.4(3) . . ?
C11 C10 C9 123.3(3) . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 118.0(3) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
N4 C14 C13 124.0(3) . . ?
N4 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
C15 N5 C19 120.0 . . ?
C15 N5 Ni1 119.9(5) . . ?
C19 N5 Ni1 120.1(5) . . ?
C16 C15 N5 120.0 . . ?
C16 C15 H15A 120.0 . . ?
N5 C15 H15A 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C20 118.7(5) . . ?
C16 C17 C20 120.9(5) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 N5 120.0 . . ?
C18 C19 H19A 120.0 . . ?
N5 C19 H19A 120.0 . . ?
C21 C20 C17 133.1(7) . . ?
C21 C20 H20A 113.5 . . ?
C17 C20 H20A 113.5 . . ?
C20 C21 C22 132.2(8) . . ?
C20 C21 H21A 113.9 . . ?
C22 C21 H21A 113.9 . . ?
C23 C22 N6 120.0 . . ?
C23 C22 C21 127.2(7) . . ?
N6 C22 C21 112.8(7) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 N6 120.0 . . ?
C25 C26 H26A 120.0 . . ?
N6 C26 H26A 120.0 . . ?
C26 N6 C22 120.0 . . ?
C15' N5' C19' 120.0 . . ?
C15' N5' Ni1 120.8(5) . . ?
C19' N5' Ni1 119.2(5) . . ?
C16' C15' N5' 120.0 . . ?
C16' C15' H15B 120.0 . . ?
N5' C15' H15B 120.0 . . ?
C15' C16' C17' 120.0 . . ?
C15' C16' H16B 120.0 . . ?
C17' C16' H16B 120.0 . . ?
C18' C17' C16' 120.0 . . ?
C18' C17' C20' 115.7(5) . . ?
C16' C17' C20' 124.3(5) . . ?
C17' C18' C19' 120.0 . . ?
C17' C18' H18B 120.0 . . ?
C19' C18' H18B 120.0 . . ?
C18' C19' N5' 120.0 . . ?
C18' C19' H19B 120.0 . . ?
N5' C19' H19B 120.0 . . ?
C21' C20' C17' 121.6(8) . . ?
C21' C20' H20B 119.2 . . ?
C17' C20' H20B 119.2 . . ?
C20' C21' C22' 122.1(7) . . ?
C20' C21' H21B 118.9 . . ?
C22' C21' H21B 118.9 . . ?
C23' C22' N6' 120.0 . . ?
C23' C22' C21' 123.3(7) . . ?
N6' C22' C21' 116.7(7) . . ?
C22' C23' C24' 120.0 . . ?
C22' C23' H23B 120.0 . . ?
C24' C23' H23B 120.0 . . ?
C25' C24' C23' 120.0 . . ?
C25' C24' H24B 120.0 . . ?
C23' C24' H24B 120.0 . . ?
C24' C25' C26' 120.0 . . ?
C24' C25' H25B 120.0 . . ?
C26' C25' H25B 120.0 . . ?
N6' C26' C25' 120.0 . . ?
N6' C26' H26B 120.0 . . ?
C25' C26' H26B 120.0 . . ?
C26' N6' C22' 120.0 . . ?
Ni1 O2 H2A 108.2 . . ?
Ni1 O2 H2B 119.3 . . ?
H2A O2 H2B 116.5 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 2.031(3) . ?
Ni1 N1 2.040(3) . ?
Ni1 O1 2.098(2) . ?
Ni1 N5' 2.105(4) . ?
Ni1 O2 2.105(2) . ?
Ni1 N3 2.114(2) . ?
Ni1 N5 2.110(4) . ?
S1 C1 1.627(4) . ?
S2 C2 1.614(4) . ?
O1 C27 1.404(4) . ?
O1 H1 0.9300 . ?
N1 C1 1.149(4) . ?
N2 C2 1.158(4) . ?
N3 C3 1.329(4) . ?
N3 C7 1.344(4) . ?
N4 C14 1.323(4) . ?
N4 C10 1.339(4) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(4) . ?
C5 C8 1.462(4) . ?
C6 C7 1.361(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.305(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.472(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(5) . ?
C11 C12 1.381(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.361(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
N5 C15 1.3900 . ?
N5 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16A 0.9300 . ?
C17 C18 1.3900 . ?
C17 C20 1.440(5) . ?
C18 C19 1.3900 . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.283(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.438(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.3900 . ?
C22 N6 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9300 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9300 . ?
C25 C26 1.3900 . ?
C25 H25A 0.9300 . ?
C26 N6 1.3900 . ?
C26 H26A 0.9300 . ?
N5' C15' 1.3900 . ?
N5' C19' 1.3900 . ?
C15' C16' 1.3900 . ?
C15' H15B 0.9300 . ?
C16' C17' 1.3900 . ?
C16' H16B 0.9300 . ?
C17' C18' 1.3900 . ?
C17' C20' 1.473(7) . ?
C18' C19' 1.3900 . ?
C18' H18B 0.9300 . ?
C19' H19B 0.9300 . ?
C20' C21' 1.329(8) . ?
C20' H20B 0.9300 . ?
C21' C22' 1.484(6) . ?
C21' H21B 0.9300 . ?
C22' C23' 1.3900 . ?
C22' N6' 1.3900 . ?
C23' C24' 1.3900 . ?
C23' H23B 0.9300 . ?
C24' C25' 1.3900 . ?
C24' H24B 0.9300 . ?
C25' C26' 1.3900 . ?
C25' H25B 0.9300 . ?
C26' N6' 1.3900 . ?
C26' H26B 0.9300 . ?
O2 H2A 0.8452 . ?
O2 H2B 0.8461 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ni1 O1 C27 -151.7(3) . . . . ?
N1 Ni1 O1 C27 27.5(3) . . . . ?
N5' Ni1 O1 C27 120.3(4) . . . . ?
N3 Ni1 O1 C27 -63.0(3) . . . . ?
N5 Ni1 O1 C27 113.4(4) . . . . ?
O1 Ni1 N1 C1 65.1(9) . . . . ?
N5' Ni1 N1 C1 -24.0(9) . . . . ?
O2 Ni1 N1 C1 -114.6(9) . . . . ?
N3 Ni1 N1 C1 156.5(9) . . . . ?
N5 Ni1 N1 C1 -21.3(9) . . . . ?
O1 Ni1 N2 C2 113.4(15) . . . . ?
N5' Ni1 N2 C2 -157.7(15) . . . . ?
O2 Ni1 N2 C2 -67.0(15) . . . . ?
N3 Ni1 N2 C2 22.0(15) . . . . ?
N5 Ni1 N2 C2 -160.2(15) . . . . ?
N2 Ni1 N3 C3 -124.6(3) . . . . ?
N1 Ni1 N3 C3 54.1(3) . . . . ?
O1 Ni1 N3 C3 146.4(3) . . . . ?
O2 Ni1 N3 C3 -38.3(3) . . . . ?
N2 Ni1 N3 C7 57.5(3) . . . . ?
N1 Ni1 N3 C7 -123.8(3) . . . . ?
O1 Ni1 N3 C7 -31.5(3) . . . . ?
O2 Ni1 N3 C7 143.8(3) . . . . ?
C7 N3 C3 C4 -0.7(5) . . . . ?
Ni1 N3 C3 C4 -178.7(3) . . . . ?
N3 C3 C4 C5 1.3(6) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C3 C4 C5 C8 179.0(3) . . . . ?
C4 C5 C6 C7 -0.8(5) . . . . ?
C8 C5 C6 C7 179.7(3) . . . . ?
C3 N3 C7 C6 -0.7(5) . . . . ?
Ni1 N3 C7 C6 177.3(3) . . . . ?
C5 C6 C7 N3 1.5(6) . . . . ?
C6 C5 C8 C9 -166.9(4) . . . . ?
C4 C5 C8 C9 13.7(6) . . . . ?
C5 C8 C9 C10 -177.6(3) . . . . ?
C14 N4 C10 C11 0.7(5) . . . . ?
C14 N4 C10 C9 -177.4(3) . . . . ?
C8 C9 C10 N4 -178.8(3) . . . . ?
C8 C9 C10 C11 3.2(6) . . . . ?
N4 C10 C11 C12 0.6(6) . . . . ?
C9 C10 C11 C12 178.5(3) . . . . ?
C10 C11 C12 C13 -1.4(6) . . . . ?
C11 C12 C13 C14 1.0(6) . . . . ?
C10 N4 C14 C13 -1.1(5) . . . . ?
C12 C13 C14 N4 0.3(6) . . . . ?
N2 Ni1 N5 C15 -142.9(5) . . . . ?
N1 Ni1 N5 C15 38.4(5) . . . . ?
O1 Ni1 N5 C15 -54.2(5) . . . . ?
N5' Ni1 N5 C15 -163(6) . . . . ?
O2 Ni1 N5 C15 130.5(5) . . . . ?
N2 Ni1 N5 C19 37.8(6) . . . . ?
N1 Ni1 N5 C19 -141.0(6) . . . . ?
O1 Ni1 N5 C19 126.5(6) . . . . ?
N5' Ni1 N5 C19 17(5) . . . . ?
O2 Ni1 N5 C19 -48.8(6) . . . . ?
Ni1 N5 C15 C16 -179.3(8) . . . . ?
N5 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C20 173.1(7) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C20 C17 C18 C19 -173.3(7) . . . . ?
C17 C18 C19 N5 0.0 . . . . ?
C15 N5 C19 C18 0.0 . . . . ?
Ni1 N5 C19 C18 179.3(8) . . . . ?
C18 C17 C20 C21 -18.1(12) . . . . ?
C16 C17 C20 C21 168.7(8) . . . . ?
C17 C20 C21 C22 177.3(9) . . . . ?
C20 C21 C22 C23 164.0(9) . . . . ?
C20 C21 C22 N6 -17.8(12) . . . . ?
C21 C22 C23 C24 178.0(10) . . . . ?
C21 C22 N6 C26 -178.3(8) . . . . ?
N2 Ni1 N5' C15' -143.6(6) . . . . ?
N1 Ni1 N5' C15' 37.7(6) . . . . ?
O1 Ni1 N5' C15' -54.6(6) . . . . ?
O2 Ni1 N5' C15' 130.0(6) . . . . ?
N2 Ni1 N5' C19' 38.7(5) . . . . ?
N1 Ni1 N5' C19' -140.0(5) . . . . ?
O1 Ni1 N5' C19' 127.7(5) . . . . ?
O2 Ni1 N5' C19' -47.6(5) . . . . ?
Ni1 N5' C15' C16' -177.7(8) . . . . ?
C15' C16' C17' C20' -178.3(8) . . . . ?
C16' C17' C18' C19' 0.0 . . . . ?
C20' C17' C18' C19' 178.4(7) . . . . ?
Ni1 N5' C19' C18' 177.7(8) . . . . ?
C18' C17' C20' C21' 158.4(8) . . . . ?
C16' C17' C20' C21' -23.3(11) . . . . ?
C17' C20' C21' C22' -171.1(8) . . . . ?
C20' C21' C22' C23' -20.9(12) . . . . ?
C20' C21' C22' N6' 155.9(8) . . . . ?
N6' C22' C23' C24' 0.0 . . . . ?
C21' C22' C23' C24' 176.7(10) . . . . ?
C21' C22' N6' C26' -176.9(9) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168353985
