#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/06/4320621.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_4320621
loop_
_publ_author_name
'Kaname Ito'
'Toshi Nagata'
'Koji Tanaka'
_publ_section_title
;
 Synthesis and Electrochemical Properties of Transition Metal Complexes of
 2,2':6',2''-Terpyridine 1,1''-Dioxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6331
_journal_page_last               6333
_journal_paper_doi               10.1021/ic010883a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C30 H22 Cl2 N6 Ni O12'
_chemical_formula_weight         788.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Tue Jan 24 01:18:27 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 97.27(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.304(2)
_cell_length_b                   10.065(2)
_cell_length_c                   19.783(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      15.1
_cell_volume                     3022.8(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.02777
_diffrn_orient_matrix_UB_12      -0.03150
_diffrn_orient_matrix_UB_13      -0.04025
_diffrn_orient_matrix_UB_21      -0.05973
_diffrn_orient_matrix_UB_22      -0.01567
_diffrn_orient_matrix_UB_23      -0.02564
_diffrn_orient_matrix_UB_31      -0.00065
_diffrn_orient_matrix_UB_32      0.09291
_diffrn_orient_matrix_UB_33      -0.01796
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.43
_diffrn_reflns_av_sigmaI/netI    0.081
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6083
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        -1.17
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1608.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.803
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     460
_refine_ls_number_reflns         3430
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0584
_refine_ls_shift/esd_max         0.0003
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00226|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1050
_reflns_number_observed          3430
_reflns_number_total             5816
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic010883a_2.cif
_cod_data_source_block           Ni(terpyO2)2.(ClO4)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00226|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00226|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3022.9(8)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C30 H22 Cl2 N6 O12 Ni '
_cod_database_code               4320621
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+z
loop_
_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_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Ni1 0.62459(6) 0.07446(9) 0.20295(4) 0.0290(3) Uani d . 1.00 .
Cl1 0.8838(1) -0.1770(2) -0.05617(9) 0.0467(6) Uani d . 1.00 .
Cl2 0.3638(1) 0.5195(2) 0.1284(1) 0.0495(6) Uani d . 1.00 .
O1 0.5526(3) 0.2139(5) 0.2454(2) 0.039(1) Uani d . 1.00 .
O2 0.7037(3) -0.0705(5) 0.1748(3) 0.039(1) Uani d . 1.00 .
O3 0.6996(3) 0.2339(5) 0.1843(3) 0.041(1) Uani d . 1.00 .
O4 0.5424(3) -0.0827(5) 0.2067(3) 0.040(1) Uani d . 1.00 .
O5 0.8044(4) -0.1721(10) -0.0273(4) 0.087(3) Uani d . 1.00 .
O6 0.9451(6) -0.254(1) -0.0144(5) 0.139(4) Uani d . 1.00 .
O7 0.8743(7) -0.224(1) -0.1230(4) 0.120(4) Uani d . 1.00 .
O8 0.9111(9) -0.046(1) -0.0622(7) 0.158(5) Uani d . 1.00 .
O9 0.2894(6) 0.550(1) 0.0834(4) 0.137(4) Uani d . 1.00 .
O10 0.4342(7) 0.491(2) 0.0951(5) 0.153(5) Uani d . 1.00 .
O11 0.3539(8) 0.442(2) 0.1801(8) 0.232(8) Uani d . 1.00 .
O12 0.389(1) 0.632(2) 0.158(1) 0.29(1) Uani d . 1.00 .
N1 0.5127(4) 0.1730(6) 0.2967(3) 0.035(2) Uani d . 1.00 .
N2 0.6933(4) 0.0556(5) 0.2980(3) 0.032(2) Uani d . 1.00 .
N3 0.7899(4) -0.0451(5) 0.1865(3) 0.034(2) Uani d . 1.00 .
N4 0.7393(4) 0.2232(6) 0.1290(3) 0.039(2) Uani d . 1.00 .
N5 0.5555(4) 0.1120(6) 0.1095(3) 0.037(2) Uani d . 1.00 .
N6 0.4567(4) -0.0543(6) 0.1999(3) 0.036(2) Uani d . 1.00 .
C1 0.4276(5) 0.2098(8) 0.2968(4) 0.045(2) Uani d . 1.00 .
C2 0.3797(5) 0.1648(9) 0.3465(4) 0.050(2) Uani d . 1.00 .
C3 0.4172(6) 0.0820(9) 0.3959(4) 0.054(3) Uani d . 1.00 .
C4 0.5062(6) 0.0516(8) 0.3976(4) 0.044(2) Uani d . 1.00 .
C5 0.5562(5) 0.0997(7) 0.3488(4) 0.037(2) Uani d . 1.00 .
C6 0.6529(5) 0.0776(7) 0.3540(3) 0.034(2) Uani d . 1.00 .
C7 0.6999(6) 0.0790(8) 0.4196(4) 0.042(2) Uani d . 1.00 .
C8 0.7878(6) 0.0517(8) 0.4267(4) 0.048(2) Uani d . 1.00 .
C9 0.8301(5) 0.0266(8) 0.3703(4) 0.041(2) Uani d . 1.00 .
C10 0.7801(5) 0.0314(6) 0.3057(4) 0.031(2) Uani d . 1.00 .
C11 0.8288(5) 0.0093(7) 0.2459(4) 0.034(2) Uani d . 1.00 .
C12 0.9178(5) 0.0382(8) 0.2497(4) 0.045(2) Uani d . 1.00 .
C13 0.9653(5) 0.0117(9) 0.1975(5) 0.052(3) Uani d . 1.00 .
C14 0.9256(6) -0.0504(8) 0.1403(5) 0.050(3) Uani d . 1.00 .
C15 0.8369(5) -0.0767(8) 0.1350(4) 0.043(2) Uani d . 1.00 .
C16 0.8257(5) 0.2541(7) 0.1351(5) 0.047(2) Uani d . 1.00 .
C17 0.8718(6) 0.2417(8) 0.0808(6) 0.063(3) Uani d . 1.00 .
C18 0.8310(7) 0.1976(9) 0.0195(6) 0.067(3) Uani d . 1.00 .
C19 0.7410(7) 0.1729(9) 0.0124(4) 0.055(3) Uani d . 1.00 .
C20 0.6934(5) 0.1867(7) 0.0679(4) 0.044(2) Uani d . 1.00 .
C21 0.5959(5) 0.1685(7) 0.0591(4) 0.040(2) Uani d . 1.00 .
C22 0.5490(6) 0.2094(9) -0.0019(4) 0.054(3) Uani d . 1.00 .
C23 0.4603(7) 0.1874(10) -0.0131(4) 0.059(3) Uani d . 1.00 .
C24 0.4183(6) 0.1273(10) 0.0372(4) 0.053(3) Uani d . 1.00 .
C25 0.4675(5) 0.0935(8) 0.0984(4) 0.040(2) Uani d . 1.00 .
C26 0.4189(5) 0.0347(7) 0.1528(4) 0.039(2) Uani d . 1.00 .
C27 0.3289(6) 0.0605(9) 0.1526(4) 0.055(3) Uani d . 1.00 .
C28 0.2805(5) 0.0005(10) 0.1983(5) 0.056(3) Uani d . 1.00 .
C29 0.3202(6) -0.0928(9) 0.2416(5) 0.055(3) Uani d . 1.00 .
C30 0.4084(5) -0.1178(8) 0.2429(4) 0.043(2) Uani d . 1.00 .
H1 0.4007 0.2673 0.2622 0.0542 Uiso calc . 1.00 .
H2 0.3201 0.1919 0.3462 0.0595 Uiso calc . 1.00 .
H3 0.3836 0.0456 0.4286 0.0650 Uiso calc . 1.00 .
H4 0.5335 -0.0036 0.4331 0.0524 Uiso calc . 1.00 .
H5 0.6711 0.0984 0.4583 0.0504 Uiso calc . 1.00 .
H6 0.8204 0.0500 0.4709 0.0576 Uiso calc . 1.00 .
H7 0.8912 0.0067 0.3750 0.0493 Uiso calc . 1.00 .
H8 0.9467 0.0780 0.2901 0.0536 Uiso calc . 1.00 .
H9 1.0257 0.0361 0.2009 0.0622 Uiso calc . 1.00 .
H10 0.9587 -0.0748 0.1047 0.0597 Uiso calc . 1.00 .
H11 0.8081 -0.1176 0.0949 0.0513 Uiso calc . 1.00 .
H12 0.8546 0.2847 0.1775 0.0562 Uiso calc . 1.00 .
H13 0.9327 0.2639 0.0856 0.0756 Uiso calc . 1.00 .
H14 0.8637 0.1840 -0.0177 0.0807 Uiso calc . 1.00 .
H15 0.7114 0.1464 -0.0306 0.0664 Uiso calc . 1.00 .
H16 0.5782 0.2524 -0.0355 0.0654 Uiso calc . 1.00 .
H17 0.4274 0.2129 -0.0551 0.0710 Uiso calc . 1.00 .
H18 0.3569 0.1097 0.0297 0.0640 Uiso calc . 1.00 .
H19 0.3005 0.1211 0.1201 0.0656 Uiso calc . 1.00 .
H20 0.2205 0.0237 0.1995 0.0669 Uiso calc . 1.00 .
H21 0.2868 -0.1405 0.2709 0.0660 Uiso calc . 1.00 .
H22 0.4361 -0.1807 0.2744 0.0520 Uiso calc . 1.00 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 120 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 88 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 24 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 48 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 8 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ni 0 4 0.339 1.112
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 2 -4
0 1 -5
3 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 NI1 O2 171.6(2) 1_555 1_555 1_555 yes
O1 NI1 O3 83.0(2) 1_555 1_555 1_555 yes
O1 NI1 O4 98.8(2) 1_555 1_555 1_555 yes
O1 NI1 N2 85.8(2) 1_555 1_555 1_555 yes
O1 NI1 N5 90.0(2) 1_555 1_555 1_555 yes
O2 NI1 O3 98.5(2) 1_555 1_555 1_555 yes
O2 NI1 O4 81.0(2) 1_555 1_555 1_555 yes
O2 NI1 N2 86.0(2) 1_555 1_555 1_555 yes
O2 NI1 N5 98.3(2) 1_555 1_555 1_555 yes
O3 NI1 O4 171.5(2) 1_555 1_555 1_555 yes
O3 NI1 N2 90.2(2) 1_555 1_555 1_555 yes
O3 NI1 N5 86.0(2) 1_555 1_555 1_555 yes
O4 NI1 N2 98.2(2) 1_555 1_555 1_555 yes
O4 NI1 N5 85.7(2) 1_555 1_555 1_555 yes
N2 NI1 N5 174.7(2) 1_555 1_555 1_555 yes
O5 CL1 O6 109.2(5) 1_555 1_555 1_555 yes
O5 CL1 O7 113.9(6) 1_555 1_555 1_555 yes
O5 CL1 O8 106.6(6) 1_555 1_555 1_555 yes
O6 CL1 O7 110.6(7) 1_555 1_555 1_555 yes
O6 CL1 O8 112.8(8) 1_555 1_555 1_555 yes
O7 CL1 O8 103.6(7) 1_555 1_555 1_555 yes
O9 CL2 O10 111.8(6) 1_555 1_555 1_555 yes
O9 CL2 O11 117.7(7) 1_555 1_555 1_555 yes
O9 CL2 O12 105.5(10) 1_555 1_555 1_555 yes
O10 CL2 O11 115.4(9) 1_555 1_555 1_555 yes
O10 CL2 O12 101(1) 1_555 1_555 1_555 yes
O11 CL2 O12 102(1) 1_555 1_555 1_555 yes
NI1 O1 N1 115.6(4) 1_555 1_555 1_555 yes
NI1 O2 N3 115.4(4) 1_555 1_555 1_555 yes
NI1 O3 N4 114.5(4) 1_555 1_555 1_555 yes
NI1 O4 N6 115.8(4) 1_555 1_555 1_555 yes
O1 N1 C1 117.2(6) 1_555 1_555 1_555 yes
O1 N1 C5 121.3(6) 1_555 1_555 1_555 yes
C1 N1 C5 121.5(6) 1_555 1_555 1_555 yes
NI1 N2 C6 120.2(5) 1_555 1_555 1_555 yes
NI1 N2 C10 120.5(5) 1_555 1_555 1_555 yes
C6 N2 C10 119.1(6) 1_555 1_555 1_555 yes
O2 N3 C11 122.6(5) 1_555 1_555 1_555 yes
O2 N3 C15 115.5(6) 1_555 1_555 1_555 yes
C11 N3 C15 121.8(6) 1_555 1_555 1_555 yes
O3 N4 C16 117.1(7) 1_555 1_555 1_555 yes
O3 N4 C20 121.0(6) 1_555 1_555 1_555 yes
C16 N4 C20 121.9(7) 1_555 1_555 1_555 yes
NI1 N5 C21 120.5(5) 1_555 1_555 1_555 yes
NI1 N5 C25 120.8(5) 1_555 1_555 1_555 yes
C21 N5 C25 118.3(6) 1_555 1_555 1_555 yes
O4 N6 C26 122.4(6) 1_555 1_555 1_555 yes
O4 N6 C30 116.3(6) 1_555 1_555 1_555 yes
C26 N6 C30 121.3(6) 1_555 1_555 1_555 yes
N1 C1 C2 120.7(7) 1_555 1_555 1_555 yes
N1 C1 H1 119.6(8) 1_555 1_555 1_555 no
C2 C1 H1 119.6(8) 1_555 1_555 1_555 no
C1 C2 C3 120.1(8) 1_555 1_555 1_555 yes
C1 C2 H2 120.0(9) 1_555 1_555 1_555 no
C3 C2 H2 120.0(8) 1_555 1_555 1_555 no
C2 C3 C4 118.5(7) 1_555 1_555 1_555 yes
C2 C3 H3 120.7(9) 1_555 1_555 1_555 no
C4 C3 H3 120.7(10) 1_555 1_555 1_555 no
C3 C4 C5 121.9(8) 1_555 1_555 1_555 yes
C3 C4 H4 119.0(8) 1_555 1_555 1_555 no
C5 C4 H4 119.1(8) 1_555 1_555 1_555 no
N1 C5 C4 116.8(7) 1_555 1_555 1_555 yes
N1 C5 C6 121.2(6) 1_555 1_555 1_555 yes
C4 C5 C6 122.0(7) 1_555 1_555 1_555 yes
N2 C6 C5 121.4(6) 1_555 1_555 1_555 yes
N2 C6 C7 121.7(7) 1_555 1_555 1_555 yes
C5 C6 C7 116.9(6) 1_555 1_555 1_555 yes
C6 C7 C8 118.5(7) 1_555 1_555 1_555 yes
C6 C7 H5 120.7(8) 1_555 1_555 1_555 no
C8 C7 H5 120.7(8) 1_555 1_555 1_555 no
C7 C8 C9 120.7(7) 1_555 1_555 1_555 yes
C7 C8 H6 119.7(8) 1_555 1_555 1_555 no
C9 C8 H6 119.7(9) 1_555 1_555 1_555 no
C8 C9 C10 118.2(7) 1_555 1_555 1_555 yes
C8 C9 H7 120.9(8) 1_555 1_555 1_555 no
C10 C9 H7 120.9(7) 1_555 1_555 1_555 no
N2 C10 C9 121.8(6) 1_555 1_555 1_555 yes
N2 C10 C11 121.6(6) 1_555 1_555 1_555 yes
C9 C10 C11 116.6(6) 1_555 1_555 1_555 yes
N3 C11 C10 122.4(6) 1_555 1_555 1_555 yes
N3 C11 C12 116.7(6) 1_555 1_555 1_555 yes
C10 C11 C12 120.8(7) 1_555 1_555 1_555 yes
C11 C12 C13 122.2(8) 1_555 1_555 1_555 yes
C11 C12 H8 118.9(8) 1_555 1_555 1_555 no
C13 C12 H8 118.9(8) 1_555 1_555 1_555 no
C12 C13 C14 119.6(8) 1_555 1_555 1_555 yes
C12 C13 H9 120.2(10) 1_555 1_555 1_555 no
C14 C13 H9 120.2(9) 1_555 1_555 1_555 no
C13 C14 C15 118.8(7) 1_555 1_555 1_555 yes
C13 C14 H10 120.6(9) 1_555 1_555 1_555 no
C15 C14 H10 120.6(10) 1_555 1_555 1_555 no
N3 C15 C14 120.7(8) 1_555 1_555 1_555 yes
N3 C15 H11 119.7(7) 1_555 1_555 1_555 no
C14 C15 H11 119.7(7) 1_555 1_555 1_555 no
N4 C16 C17 120.6(9) 1_555 1_555 1_555 yes
N4 C16 H12 119.7(8) 1_555 1_555 1_555 no
C17 C16 H12 119.7(8) 1_555 1_555 1_555 no
C16 C17 C18 120.3(9) 1_555 1_555 1_555 yes
C16 C17 H13 119(1) 1_555 1_555 1_555 no
C18 C17 H13 119(1) 1_555 1_555 1_555 no
C17 C18 C19 118.9(8) 1_555 1_555 1_555 yes
C17 C18 H14 120(1) 1_555 1_555 1_555 no
C19 C18 H14 120(1) 1_555 1_555 1_555 no
C18 C19 C20 120.7(9) 1_555 1_555 1_555 yes
C18 C19 H15 119.6(9) 1_555 1_555 1_555 no
C20 C19 H15 119.7(9) 1_555 1_555 1_555 no
N4 C20 C19 117.4(8) 1_555 1_555 1_555 yes
N4 C20 C21 122.0(7) 1_555 1_555 1_555 yes
C19 C20 C21 120.5(8) 1_555 1_555 1_555 yes
N5 C21 C20 120.4(6) 1_555 1_555 1_555 yes
N5 C21 C22 121.9(7) 1_555 1_555 1_555 yes
C20 C21 C22 117.7(7) 1_555 1_555 1_555 yes
C21 C22 C23 119.2(8) 1_555 1_555 1_555 yes
C21 C22 H16 120.4(9) 1_555 1_555 1_555 no
C23 C22 H16 120.4(9) 1_555 1_555 1_555 no
C22 C23 C24 119.6(8) 1_555 1_555 1_555 yes
C22 C23 H17 120.2(9) 1_555 1_555 1_555 no
C24 C23 H17 120.2(10) 1_555 1_555 1_555 no
C23 C24 C25 118.9(8) 1_555 1_555 1_555 yes
C23 C24 H18 120.5(8) 1_555 1_555 1_555 no
C25 C24 H18 120.5(9) 1_555 1_555 1_555 no
N5 C25 C24 121.9(7) 1_555 1_555 1_555 yes
N5 C25 C26 120.8(6) 1_555 1_555 1_555 yes
C24 C25 C26 117.3(7) 1_555 1_555 1_555 yes
N6 C26 C25 122.7(7) 1_555 1_555 1_555 yes
N6 C26 C27 117.0(7) 1_555 1_555 1_555 yes
C25 C26 C27 120.0(7) 1_555 1_555 1_555 yes
C26 C27 C28 121.8(8) 1_555 1_555 1_555 yes
C26 C27 H19 119.1(8) 1_555 1_555 1_555 no
C28 C27 H19 119.1(9) 1_555 1_555 1_555 no
C27 C28 C29 118.7(8) 1_555 1_555 1_555 yes
C27 C28 H20 120.6(9) 1_555 1_555 1_555 no
C29 C28 H20 120.6(9) 1_555 1_555 1_555 no
C28 C29 C30 119.9(8) 1_555 1_555 1_555 yes
C28 C29 H21 120.1(9) 1_555 1_555 1_555 no
C30 C29 H21 120.0(9) 1_555 1_555 1_555 no
N6 C30 C29 121.0(7) 1_555 1_555 1_555 yes
N6 C30 H22 119.5(7) 1_555 1_555 1_555 no
C29 C30 H22 119.5(8) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
NI1 O1 2.031(5) 1_555 1_555 yes
NI1 O2 2.019(5) 1_555 1_555 yes
NI1 O3 2.034(5) 1_555 1_555 yes
NI1 O4 2.028(5) 1_555 1_555 yes
NI1 N2 2.045(6) 1_555 1_555 yes
NI1 N5 2.046(6) 1_555 1_555 yes
CL1 O5 1.406(7) 1_555 1_555 yes
CL1 O6 1.404(8) 1_555 1_555 yes
CL1 O7 1.393(8) 1_555 1_555 yes
CL1 O8 1.390(10) 1_555 1_555 yes
CL2 O9 1.388(9) 1_555 1_555 yes
CL2 O10 1.361(8) 1_555 1_555 yes
CL2 O11 1.31(1) 1_555 1_555 yes
CL2 O12 1.31(1) 1_555 1_555 yes
O1 N1 1.315(7) 1_555 1_555 yes
O2 N3 1.335(7) 1_555 1_555 yes
O3 N4 1.322(7) 1_555 1_555 yes
O4 N6 1.333(8) 1_555 1_555 yes
N1 C1 1.354(10) 1_555 1_555 yes
N1 C5 1.370(10) 1_555 1_555 yes
N2 C6 1.353(9) 1_555 1_555 yes
N2 C10 1.341(9) 1_555 1_555 yes
N3 C11 1.364(9) 1_555 1_555 yes
N3 C15 1.356(9) 1_555 1_555 yes
N4 C16 1.349(10) 1_555 1_555 yes
N4 C20 1.37(1) 1_555 1_555 yes
N5 C21 1.362(9) 1_555 1_555 yes
N5 C25 1.349(10) 1_555 1_555 yes
N6 C26 1.367(10) 1_555 1_555 yes
N6 C30 1.356(9) 1_555 1_555 yes
C1 C2 1.38(1) 1_555 1_555 yes
C2 C3 1.36(1) 1_555 1_555 yes
C3 C4 1.39(1) 1_555 1_555 yes
C4 C5 1.39(1) 1_555 1_555 yes
C5 C6 1.49(1) 1_555 1_555 yes
C6 C7 1.40(1) 1_555 1_555 yes
C7 C8 1.36(1) 1_555 1_555 yes
C8 C9 1.38(1) 1_555 1_555 yes
C9 C10 1.40(1) 1_555 1_555 yes
C10 C11 1.492(10) 1_555 1_555 yes
C11 C12 1.39(1) 1_555 1_555 yes
C12 C13 1.36(1) 1_555 1_555 yes
C13 C14 1.37(1) 1_555 1_555 yes
C14 C15 1.37(1) 1_555 1_555 yes
C16 C17 1.36(1) 1_555 1_555 yes
C17 C18 1.37(2) 1_555 1_555 yes
C18 C19 1.39(1) 1_555 1_555 yes
C19 C20 1.40(1) 1_555 1_555 yes
C20 C21 1.49(1) 1_555 1_555 yes
C21 C22 1.39(1) 1_555 1_555 yes
C22 C23 1.37(1) 1_555 1_555 yes
C23 C24 1.39(1) 1_555 1_555 yes
C24 C25 1.38(1) 1_555 1_555 yes
C25 C26 1.50(1) 1_555 1_555 yes
C26 C27 1.40(1) 1_555 1_555 yes
C27 C28 1.38(1) 1_555 1_555 yes
C28 C29 1.36(1) 1_555 1_555 yes
C29 C30 1.37(1) 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 C13 3.226(10) 1_555 2_655 ?
O1 C14 3.266(9) 1_555 2_655 ?
O1 C12 3.296(10) 1_555 2_655 ?
O1 C15 3.447(9) 1_555 2_655 ?
O1 C11 3.477(8) 1_555 2_655 ?
O1 N3 3.562(8) 1_555 2_655 ?
O2 O3 3.575(7) 1_555 2_645 ?
O3 C10 3.013(8) 1_555 2_655 ?
O3 C9 3.151(9) 1_555 2_655 ?
O3 C11 3.151(8) 1_555 2_655 ?
O3 N3 3.376(7) 1_555 2_655 ?
O5 C27 3.21(1) 1_555 3_655 ?
O5 C7 3.30(1) 1_555 2_645 ?
O5 C15 3.33(1) 1_555 1_555 ?
O5 C24 3.42(1) 1_555 3_655 ?
O6 C4 3.05(1) 1_555 2_645 ?
O6 C17 3.24(1) 1_555 3_755 ?
O6 C3 3.38(1) 1_555 2_645 ?
O6 C18 3.49(1) 1_555 3_755 ?
O6 C7 3.51(1) 1_555 2_645 ?
O6 C5 3.59(1) 1_555 2_645 ?
O7 C30 3.19(1) 1_555 4_544 ?
O7 C29 3.27(1) 1_555 4_544 ?
O7 C28 3.46(1) 1_555 3_655 ?
O7 C27 3.50(1) 1_555 3_655 ?
O8 C14 3.25(1) 1_555 3_755 ?
O8 C18 3.26(1) 1_555 1_555 ?
O8 C13 3.49(1) 1_555 3_755 ?
O8 O8 3.55(3) 1_555 3_755 ?
O9 C3 3.26(1) 1_555 2_555 ?
O9 C8 3.26(1) 1_555 4_454 ?
O9 C2 3.30(1) 1_555 2_555 ?
O9 C19 3.37(1) 1_555 3_665 ?
O9 C7 3.60(1) 1_555 4_454 ?
O10 C22 3.56(2) 1_555 3_665 ?
O11 C29 3.27(1) 1_555 2_555 ?
O11 C1 3.37(1) 1_555 1_555 ?
O11 C28 3.41(2) 1_555 2_555 ?
O11 C13 3.51(2) 1_555 2_655 ?
O12 C30 3.02(2) 1_555 1_565 ?
O12 N6 3.40(2) 1_555 1_565 ?
O12 C12 3.41(2) 1_555 2_655 ?
O12 C29 3.46(2) 1_555 1_565 ?
N1 C14 3.146(10) 1_555 2_655 ?
N1 C13 3.43(1) 1_555 2_655 ?
N1 C15 3.562(10) 1_555 2_655 ?
N2 C16 3.338(10) 1_555 2_645 ?
N4 C9 3.234(10) 1_555 2_655 ?
N4 C10 3.388(9) 1_555 2_655 ?
N4 C8 3.494(10) 1_555 2_655 ?
N5 C23 3.56(1) 1_555 3_655 ?
C1 C14 3.42(1) 1_555 2_655 ?
C1 C13 3.45(1) 1_555 2_655 ?
C5 C14 3.54(1) 1_555 2_655 ?
C6 C16 3.28(1) 1_555 2_645 ?
C6 C15 3.49(1) 1_555 2_655 ?
C7 C16 3.45(1) 1_555 2_645 ?
C7 C17 3.57(1) 1_555 2_645 ?
C8 C16 3.60(1) 1_555 2_645 ?
C10 C16 3.50(1) 1_555 2_645 ?
C21 C24 3.53(1) 1_555 3_655 ?
C22 C24 3.51(1) 1_555 3_655 ?
C22 C25 3.59(1) 1_555 3_655 ?
C23 C25 3.54(1) 1_555 3_655 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139133980
