#------------------------------------------------------------------------------
#$Date: 2022-04-12 01:19:33 +0300 (Tue, 12 Apr 2022) $
#$Revision: 274455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/67/1566782.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_1566782
loop_
_publ_author_name
'Cui, Mengxing'
'Murase, Ryuichi'
'Shen, Yongbing'
'Sato, Tetsu'
'Koyama, Shohei'
'Uchida, Kaiji'
'Tanabe, Tappei'
'Takaishi, Shinya'
'Yamashita, Masahiro'
'Iguchi, Hiroaki'
_publ_section_title
;
 An electrically conductive metallocycle: densely packed molecular
 hexagons with π-stacked radicals
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00447J
_journal_year                    2022
_chemical_formula_moiety         'C168 H168 N54 Ni6 O54, 5.046(C4 H9 N O)'
_chemical_formula_sum            'C188.19 H213.43 N59.05 Ni6 O59.05'
_chemical_formula_weight         4599.64
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-09 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   45.980(2)
_cell_length_b                   45.980(2)
_cell_length_c                   9.5196(7)
_cell_measurement_reflns_used    3252
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.5940
_cell_measurement_theta_min      2.3230
_cell_volume                     17429.6(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    Sir2019
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.2050
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.614
_diffrn_reflns_theta_min         2.344
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       needle
_exptl_crystal_F_000             7189
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         9025
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.2263
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1022P)²+199.1361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2428
_refine_ls_wR_factor_ref         0.2908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3964
_reflns_number_total             9025
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00447j2.cif
_cod_data_source_block           PMC-hexagon
_cod_original_cell_volume        17430(2)
_cod_database_code               1566782
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.910
_shelx_estimated_absorpt_t_max   0.989
_oxdiff_exptl_absorpt_empirical_full_min 0.849
_oxdiff_exptl_absorpt_empirical_full_max 1.238
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0431(2) 0.3510(2) -0.1258(10) 0.033(2) Uani 1 1 d . . . . .
H1 H -0.054931 0.363033 -0.125534 0.040 Uiso 1 1 calc R U . . .
C2 C -0.0074(2) 0.3687(2) -0.1259(10) 0.032(2) Uani 1 1 d . . . . .
C3 C 0.0096(2) 0.3511(2) -0.1220(9) 0.027(2) Uani 1 1 d . . . . .
C4 C 0.0454(2) 0.3685(2) -0.1248(10) 0.033(2) Uani 1 1 d . . . . .
C5 C 0.0625(2) 0.3500(2) -0.1236(9) 0.030(2) Uani 1 1 d . . . . .
H2 H 0.086387 0.361476 -0.121533 0.036 Uiso 1 1 calc R U . . .
C6 C 0.0451(2) 0.3162(2) -0.1255(9) 0.031(2) Uani 1 1 d . . . . .
H3 H 0.057071 0.304365 -0.128293 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0096(2) 0.2976(2) -0.1234(9) 0.027(2) Uani 1 1 d . . . . .
C8 C -0.0083(2) 0.3151(2) -0.1240(9) 0.0269(19) Uani 1 1 d . . . . .
C9 C -0.0438(2) 0.2980(2) -0.1234(10) 0.030(2) Uani 1 1 d . . . . .
C10 C -0.0606(2) 0.3162(2) -0.1262(9) 0.030(2) Uani 1 1 d . . . . .
H4 H -0.084468 0.304566 -0.128333 0.036 Uiso 1 1 calc R U . . .
C11 C 0.0101(2) 0.4061(3) -0.1288(10) 0.033(2) Uani 1 1 d . . . . .
O1 O -0.00329(15) 0.42253(15) -0.1318(6) 0.0307(14) Uani 1 1 d . . . . .
N1 N 0.04600(16) 0.42185(17) -0.1229(7) 0.0250(16) Uani 1 1 d . . . . .
C12 C 0.0654(3) 0.4050(2) -0.1220(9) 0.031(2) Uani 1 1 d . . . . .
O2 O 0.09528(14) 0.42135(14) -0.1198(7) 0.0321(15) Uani 1 1 d . . . . .
C13 C -0.0081(2) 0.2612(2) -0.1274(9) 0.030(2) Uani 1 1 d . . . . .
O3 O 0.00525(15) 0.24458(15) -0.1275(7) 0.0359(16) Uani 1 1 d . . . . .
N2 N -0.04344(18) 0.24536(17) -0.1272(8) 0.0299(17) Uani 1 1 d . . . . .
C14 C -0.0623(2) 0.2616(2) -0.1210(9) 0.030(2) Uani 1 1 d . . . . .
O4 O -0.09332(15) 0.24466(15) -0.1202(7) 0.0346(15) Uani 1 1 d . . . . .
C15 C 0.0645(2) 0.4580(2) -0.1314(11) 0.032(2) Uani 1 1 d . . . . .
C16 C 0.0633(2) 0.4792(2) -0.0320(10) 0.031(2) Uani 1 1 d . . . . .
H5 H 0.049200 0.472427 0.048653 0.037 Uiso 1 1 calc R U . . .
N3 N 0.0847(2) 0.5103(2) -0.0675(10) 0.042(2) Uani 1 1 d . . . . .
N4 N 0.0983(2) 0.50916(19) -0.1919(9) 0.042(2) Uani 1 1 d . . . . .
H6 H 0.112911 0.526732 -0.240381 0.051 Uiso 1 1 calc R U . . .
C19 C -0.0800(2) 0.1915(2) -0.2475(11) 0.037(2) Uani 1 1 d . . . . .
H7 H -0.085229 0.200529 -0.327110 0.045 Uiso 1 1 calc R U . . .
N5 N -0.0910(2) 0.15796(19) -0.2284(9) 0.038(2) Uani 1 1 d . . . . .
C17 C 0.0860(3) 0.4770(2) -0.2299(10) 0.037(2) Uani 1 1 d . . . . .
H8 H 0.091570 0.469288 -0.312489 0.045 Uiso 1 1 calc R U . . .
C18 C -0.0609(2) 0.2100(2) -0.1383(11) 0.038(2) Uani 1 1 d . . . . .
N6 N -0.0775(2) 0.1577(2) -0.1026(9) 0.042(2) Uani 1 1 d . . . . .
H9 H -0.080369 0.139111 -0.063769 0.050 Uiso 1 1 calc R U . . .
C20 C -0.0602(3) 0.1867(2) -0.0433(11) 0.038(2) Uani 1 1 d . . . . .
H10 H -0.049311 0.191399 0.045415 0.046 Uiso 1 1 calc R U . . .
N7 N 0.1564(3) 0.6061(3) 0.0499(18) 0.092(4) Uani 1 1 d . . . . .
O5 O 0.1326(2) 0.60221(19) 0.1277(10) 0.064(2) Uani 1 1 d . . . . .
O6 O 0.14854(19) 0.5801(2) -0.0517(11) 0.073(3) Uani 1 1 d . . . . .
O7 O 0.1845(3) 0.6300(3) 0.0412(16) 0.134(5) Uani 1 1 d . . . . .
O8 O 0.05546(18) 0.53364(17) 0.1404(7) 0.0436(18) Uani 1 1 d . . . . .
C21 C 0.0450(3) 0.5407(3) 0.2510(13) 0.051(3) Uani 1 1 d . . . . .
C22 C 0.0686(3) 0.5718(3) 0.3395(14) 0.066(4) Uani 1 1 d . . . . .
H11 H 0.092003 0.578878 0.317216 0.099 Uiso 1 1 calc R U . . .
H12 H 0.064472 0.566268 0.439555 0.099 Uiso 1 1 calc R U . . .
H13 H 0.064247 0.590170 0.317875 0.099 Uiso 1 1 calc R U . . .
N8 N 0.0134(2) 0.5218(2) 0.2942(9) 0.041(2) Uani 1 1 d . . . . .
C23 C -0.0086(3) 0.4937(3) 0.2073(12) 0.057(3) Uani 1 1 d . . . . .
H14 H -0.022109 0.499849 0.147964 0.086 Uiso 1 1 calc R U . . .
H15 H -0.023488 0.474619 0.267036 0.086 Uiso 1 1 calc R U . . .
H16 H 0.004797 0.487449 0.147782 0.086 Uiso 1 1 calc R U . . .
C24 C -0.0021(3) 0.5319(3) 0.3997(13) 0.057(3) Uani 1 1 d . . . . .
H17 H 0.015304 0.549156 0.459570 0.085 Uiso 1 1 calc R U . . .
H18 H -0.017150 0.512406 0.457078 0.085 Uiso 1 1 calc R U . . .
H19 H -0.014996 0.540976 0.354382 0.085 Uiso 1 1 calc R U . . .
O9 O 0.1192(2) 0.5383(2) 0.1990(9) 0.060(2) Uani 1 1 d . . . . .
C25 C 0.1165(5) 0.5127(5) 0.232(3) 0.121(8) Uani 1 1 d . . . . .
C26 C 0.0889(4) 0.4922(4) 0.3621(15) 0.084(5) Uani 1 1 d . . . . .
H20 H 0.096186 0.478601 0.414798 0.126 Uiso 1 1 calc R U . . .
H21 H 0.066647 0.477476 0.321791 0.126 Uiso 1 1 calc R U . . .
H22 H 0.087887 0.508437 0.425302 0.126 Uiso 1 1 calc R U . . .
N9 N 0.1272(4) 0.4964(3) 0.206(2) 0.141(8) Uani 1 1 d . . . . .
C27 C 0.1533(4) 0.5129(4) 0.0703(15) 0.079(4) Uani 1 1 d . . . . .
H23 H 0.144026 0.498121 -0.011391 0.119 Uiso 1 1 calc R U . . .
H24 H 0.175186 0.515441 0.094447 0.119 Uiso 1 1 calc R U . . .
H25 H 0.156137 0.535009 0.047900 0.119 Uiso 1 1 calc R U . . .
C28 C 0.1263(4) 0.4641(3) 0.237(2) 0.097(6) Uani 1 1 d . . . . .
H26 H 0.108148 0.450910 0.304125 0.146 Uiso 1 1 calc R U . . .
H27 H 0.147799 0.468815 0.278326 0.146 Uiso 1 1 calc R U . . .
H28 H 0.122359 0.451263 0.150296 0.146 Uiso 1 1 calc R U . . .
O10 O 0.1341(3) 0.5634(3) -0.3624(12) 0.075(4) Uani 0.841(14) 1 d . . P . .
C29 C 0.1552(5) 0.5773(5) -0.463(3) 0.105(7) Uani 0.841(14) 1 d . . P . .
C30 C 0.1610(5) 0.6087(5) -0.533(2) 0.101(7) Uani 0.841(14) 1 d . . P . .
H29 H 0.162099 0.606362 -0.635054 0.151 Uiso 0.841(14) 1 calc R U P . .
H30 H 0.182252 0.627571 -0.499913 0.151 Uiso 0.841(14) 1 calc R U P . .
H31 H 0.142564 0.612741 -0.510550 0.151 Uiso 0.841(14) 1 calc R U P . .
N10 N 0.1761(4) 0.5645(4) -0.495(2) 0.110(7) Uani 0.841(14) 1 d D . P . .
C31 C 0.1706(6) 0.5332(5) -0.415(4) 0.194(18) Uani 0.841(14) 1 d D . P . .
H32 H 0.192198 0.534175 -0.401773 0.290 Uiso 0.841(14) 1 calc R U P . .
H33 H 0.155441 0.513049 -0.468437 0.290 Uiso 0.841(14) 1 calc R U P . .
H34 H 0.160647 0.532468 -0.322869 0.290 Uiso 0.841(14) 1 calc R U P . .
C32 C 0.1999(6) 0.5789(7) -0.622(3) 0.145(11) Uani 0.841(14) 1 d D . P . .
H35 H 0.217428 0.572695 -0.615334 0.218 Uiso 0.841(14) 1 calc R U P . .
H36 H 0.210389 0.603404 -0.623172 0.218 Uiso 0.841(14) 1 calc R U P . .
H37 H 0.187172 0.569674 -0.709272 0.218 Uiso 0.841(14) 1 calc R U P . .
Ni1 Ni 0.10059(3) 0.55414(3) 0.03997(15) 0.0453(4) Uani 1 1 d . . . . .
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'
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
C10 C1 C2 120.0(9) . . ?
C3 C2 C1 119.7(8) . . ?
C3 C2 C11 122.6(8) . . ?
C1 C2 C11 117.7(8) . . ?
C2 C3 C4 120.5(8) . . ?
C2 C3 C8 120.7(8) . . ?
C4 C3 C8 118.7(8) . . ?
C5 C4 C3 119.8(8) . . ?
C5 C4 C12 118.2(8) . . ?
C3 C4 C12 122.0(8) . . ?
C6 C5 C4 120.1(9) . . ?
C5 C6 C7 122.7(9) . . ?
C8 C7 C6 118.8(8) . . ?
C8 C7 C13 120.4(8) . . ?
C6 C7 C13 120.7(8) . . ?
C7 C8 C9 121.6(8) . . ?
C7 C8 C3 119.8(8) . . ?
C9 C8 C3 118.5(8) . . ?
C10 C9 C8 120.0(8) . . ?
C10 C9 C14 120.7(8) . . ?
C8 C9 C14 119.4(9) . . ?
C1 C10 C9 121.0(9) . . ?
O1 C11 N1 120.6(9) . . ?
O1 C11 C2 125.4(8) . . ?
N1 C11 C2 113.9(8) . . ?
C11 N1 C15 116.7(7) . . ?
C11 N1 C12 126.3(7) . . ?
C15 N1 C12 116.8(7) . . ?
O2 C12 N1 119.3(8) . . ?
O2 C12 C4 126.1(9) . . ?
N1 C12 C4 114.6(8) . . ?
O3 C13 N2 119.9(8) . . ?
O3 C13 C7 124.3(9) . . ?
N2 C13 C7 115.8(8) . . ?
C14 N2 C13 125.8(7) . . ?
C14 N2 C18 118.1(8) . . ?
C13 N2 C18 116.1(8) . . ?
O4 C14 N2 119.3(8) . . ?
O4 C14 C9 123.8(9) . . ?
N2 C14 C9 116.9(8) . . ?
C17 C15 C16 107.3(8) . . ?
C17 C15 N1 128.1(9) . . ?
C16 C15 N1 124.5(9) . . ?
N3 C16 C15 108.6(9) . . ?
C16 N3 N4 107.1(8) . . ?
C16 N3 Ni1 130.5(7) . . ?
N4 N3 Ni1 122.2(6) . . ?
C17 N4 N3 109.3(8) . . ?
C18 C19 N5 111.2(9) . . ?
N6 N5 C19 102.4(8) . . ?
N6 N5 Ni1 128.4(6) . 17_444 ?
C19 N5 Ni1 127.8(7) . 17_444 ?
C15 C17 N4 107.6(8) . . ?
C19 C18 C20 105.7(8) . . ?
C19 C18 N2 126.7(9) . . ?
C20 C18 N2 127.5(9) . . ?
C20 N6 N5 115.3(8) . . ?
N6 C20 C18 105.4(9) . . ?
O7 N7 O5 128.7(17) . . ?
O7 N7 O6 115.0(15) . . ?
O5 N7 O6 116.0(10) . . ?
N7 O5 Ni1 91.0(8) . . ?
N7 O6 Ni1 87.1(7) . . ?
C21 O8 Ni1 134.5(7) . . ?
O8 C21 N8 121.4(10) . . ?
O8 C21 C22 120.8(11) . . ?
N8 C21 C22 117.8(11) . . ?
C21 N8 C24 124.2(10) . . ?
C21 N8 C23 117.1(9) . . ?
C24 N8 C23 117.0(9) . . ?
C25 O9 Ni1 135.1(11) . . ?
N9 C25 O9 140(3) . . ?
N9 C25 C26 104(2) . . ?
O9 C25 C26 115.9(19) . . ?
C25 N9 C28 146(2) . . ?
C25 N9 C27 109(2) . . ?
C28 N9 C27 105.3(15) . . ?
O10 C29 N10 117.6(19) . . ?
O10 C29 C30 123(2) . . ?
N10 C29 C30 119.0(19) . . ?
C29 N10 C31 117.6(16) . . ?
C29 N10 C32 119.0(18) . . ?
C31 N10 C32 122.7(18) . . ?
O8 Ni1 N3 90.0(3) . . ?
O8 Ni1 O9 89.9(3) . . ?
N3 Ni1 O9 91.5(3) . . ?
O8 Ni1 N5 90.4(3) . 18_554 ?
N3 Ni1 N5 95.9(3) . 18_554 ?
O9 Ni1 N5 172.6(3) . 18_554 ?
O8 Ni1 O6 173.8(3) . . ?
N3 Ni1 O6 96.2(4) . . ?
O9 Ni1 O6 90.1(4) . . ?
N5 Ni1 O6 88.8(3) 18_554 . ?
O8 Ni1 O5 108.3(3) . . ?
N3 Ni1 O5 160.9(4) . . ?
O9 Ni1 O5 83.3(3) . . ?
N5 Ni1 O5 89.6(3) 18_554 . ?
O6 Ni1 O5 65.6(4) . . ?
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
C1 C10 1.386(12) . ?
C1 C2 1.421(13) . ?
C2 C3 1.379(12) . ?
C2 C11 1.489(14) . ?
C3 C4 1.426(13) . ?
C3 C8 1.434(11) . ?
C4 C5 1.417(13) . ?
C4 C12 1.458(13) . ?
C5 C6 1.346(12) . ?
C6 C7 1.412(12) . ?
C7 C8 1.409(12) . ?
C7 C13 1.452(12) . ?
C8 C9 1.415(12) . ?
C9 C10 1.395(13) . ?
C9 C14 1.449(13) . ?
C11 O1 1.191(11) . ?
C11 N1 1.434(11) . ?
N1 C15 1.440(10) . ?
N1 C12 1.444(11) . ?
C12 O2 1.191(11) . ?
C13 O3 1.197(11) . ?
C13 N2 1.408(11) . ?
N2 C14 1.403(12) . ?
N2 C18 1.414(11) . ?
C14 O4 1.236(11) . ?
C15 C17 1.324(13) . ?
C15 C16 1.382(13) . ?
C16 N3 1.312(11) . ?
N3 N4 1.352(11) . ?
N3 Ni1 2.043(9) . ?
N4 C17 1.341(12) . ?
C19 C18 1.352(13) . ?
C19 N5 1.374(11) . ?
N5 N6 1.350(11) . ?
N5 Ni1 2.044(8) 17_444 ?
C18 C20 1.413(14) . ?
N6 C20 1.292(12) . ?
N7 O7 1.208(14) . ?
N7 O5 1.259(16) . ?
N7 O6 1.436(17) . ?
O5 Ni1 2.121(8) . ?
O6 Ni1 2.101(8) . ?
O8 C21 1.264(14) . ?
O8 Ni1 2.038(7) . ?
C21 N8 1.333(14) . ?
C21 C22 1.545(16) . ?
N8 C24 1.435(13) . ?
N8 C23 1.439(14) . ?
O9 C25 1.163(19) . ?
O9 Ni1 2.043(8) . ?
C25 N9 1.11(2) . ?
C25 C26 1.68(3) . ?
N9 C28 1.495(18) . ?
N9 C27 1.67(2) . ?
O10 C29 1.28(2) . ?
C29 N10 1.39(2) . ?
C29 C30 1.48(3) . ?
N10 C31 1.54(2) . ?
N10 C32 1.54(2) . ?
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
C10 C1 C2 C3 -2.0(14) . . . . ?
C10 C1 C2 C11 178.6(9) . . . . ?
C1 C2 C3 C4 178.8(8) . . . . ?
C11 C2 C3 C4 -1.9(14) . . . . ?
C1 C2 C3 C8 2.8(13) . . . . ?
C11 C2 C3 C8 -177.9(8) . . . . ?
C2 C3 C4 C5 -178.7(9) . . . . ?
C8 C3 C4 C5 -2.6(12) . . . . ?
C2 C3 C4 C12 4.3(13) . . . . ?
C8 C3 C4 C12 -179.6(9) . . . . ?
C3 C4 C5 C6 2.6(13) . . . . ?
C12 C4 C5 C6 179.7(9) . . . . ?
C4 C5 C6 C7 -2.4(14) . . . . ?
C5 C6 C7 C8 2.1(13) . . . . ?
C5 C6 C7 C13 179.2(9) . . . . ?
C6 C7 C8 C9 179.4(8) . . . . ?
C13 C7 C8 C9 2.3(12) . . . . ?
C6 C7 C8 C3 -2.1(12) . . . . ?
C13 C7 C8 C3 -179.1(9) . . . . ?
C2 C3 C8 C7 178.5(9) . . . . ?
C4 C3 C8 C7 2.4(12) . . . . ?
C2 C3 C8 C9 -3.0(13) . . . . ?
C4 C3 C8 C9 -179.0(8) . . . . ?
C7 C8 C9 C10 -179.1(8) . . . . ?
C3 C8 C9 C10 2.4(13) . . . . ?
C7 C8 C9 C14 0.5(13) . . . . ?
C3 C8 C9 C14 -178.1(8) . . . . ?
C2 C1 C10 C9 1.5(14) . . . . ?
C8 C9 C10 C1 -1.7(13) . . . . ?
C14 C9 C10 C1 178.8(9) . . . . ?
C3 C2 C11 O1 -179.8(9) . . . . ?
C1 C2 C11 O1 -0.4(14) . . . . ?
C3 C2 C11 N1 -1.7(13) . . . . ?
C1 C2 C11 N1 177.6(8) . . . . ?
O1 C11 N1 C15 -4.5(13) . . . . ?
C2 C11 N1 C15 177.4(8) . . . . ?
O1 C11 N1 C12 -178.5(8) . . . . ?
C2 C11 N1 C12 3.4(12) . . . . ?
C11 N1 C12 O2 178.4(9) . . . . ?
C15 N1 C12 O2 4.4(12) . . . . ?
C11 N1 C12 C4 -1.3(12) . . . . ?
C15 N1 C12 C4 -175.3(8) . . . . ?
C5 C4 C12 O2 0.6(14) . . . . ?
C3 C4 C12 O2 177.6(9) . . . . ?
C5 C4 C12 N1 -179.8(8) . . . . ?
C3 C4 C12 N1 -2.7(12) . . . . ?
C8 C7 C13 O3 179.8(9) . . . . ?
C6 C7 C13 O3 2.9(14) . . . . ?
C8 C7 C13 N2 -2.0(12) . . . . ?
C6 C7 C13 N2 -179.0(8) . . . . ?
O3 C13 N2 C14 177.1(9) . . . . ?
C7 C13 N2 C14 -1.1(12) . . . . ?
O3 C13 N2 C18 -4.9(13) . . . . ?
C7 C13 N2 C18 176.9(8) . . . . ?
C13 N2 C14 O4 -179.3(8) . . . . ?
C18 N2 C14 O4 2.7(13) . . . . ?
C13 N2 C14 C9 3.8(13) . . . . ?
C18 N2 C14 C9 -174.2(8) . . . . ?
C10 C9 C14 O4 -0.6(14) . . . . ?
C8 C9 C14 O4 179.9(9) . . . . ?
C10 C9 C14 N2 176.1(8) . . . . ?
C8 C9 C14 N2 -3.4(12) . . . . ?
C11 N1 C15 C17 -116.9(11) . . . . ?
C12 N1 C15 C17 57.7(13) . . . . ?
C11 N1 C15 C16 64.8(12) . . . . ?
C12 N1 C15 C16 -120.6(9) . . . . ?
C17 C15 C16 N3 -2.8(11) . . . . ?
N1 C15 C16 N3 175.8(8) . . . . ?
C15 C16 N3 N4 3.2(10) . . . . ?
C15 C16 N3 Ni1 -171.5(6) . . . . ?
C16 N3 N4 C17 -2.4(11) . . . . ?
Ni1 N3 N4 C17 172.8(7) . . . . ?
C18 C19 N5 N6 0.3(11) . . . . ?
C18 C19 N5 Ni1 -166.9(7) . . . 17_444 ?
C16 C15 C17 N4 1.3(11) . . . . ?
N1 C15 C17 N4 -177.3(9) . . . . ?
N3 N4 C17 C15 0.7(11) . . . . ?
N5 C19 C18 C20 -1.1(11) . . . . ?
N5 C19 C18 N2 175.0(9) . . . . ?
C14 N2 C18 C19 65.3(13) . . . . ?
C13 N2 C18 C19 -112.9(11) . . . . ?
C14 N2 C18 C20 -119.5(11) . . . . ?
C13 N2 C18 C20 62.3(13) . . . . ?
C19 N5 N6 C20 0.7(12) . . . . ?
Ni1 N5 N6 C20 167.8(7) 17_444 . . . ?
N5 N6 C20 C18 -1.3(12) . . . . ?
C19 C18 C20 N6 1.4(11) . . . . ?
N2 C18 C20 N6 -174.6(9) . . . . ?
O7 N7 O5 Ni1 178.3(16) . . . . ?
O6 N7 O5 Ni1 4.9(11) . . . . ?
O7 N7 O6 Ni1 -179.3(12) . . . . ?
O5 N7 O6 Ni1 -4.9(11) . . . . ?
Ni1 O8 C21 N8 -178.5(6) . . . . ?
Ni1 O8 C21 C22 2.4(15) . . . . ?
O8 C21 N8 C24 -166.2(9) . . . . ?
C22 C21 N8 C24 13.0(15) . . . . ?
O8 C21 N8 C23 -1.7(14) . . . . ?
C22 C21 N8 C23 177.4(10) . . . . ?
Ni1 O9 C25 N9 83(3) . . . . ?
Ni1 O9 C25 C26 -99(2) . . . . ?
O9 C25 N9 C28 -180(2) . . . . ?
C26 C25 N9 C28 2(4) . . . . ?
O9 C25 N9 C27 -5(4) . . . . ?
C26 C25 N9 C27 176.3(11) . . . . ?
O10 C29 N10 C31 4(3) . . . . ?
C30 C29 N10 C31 177(2) . . . . ?
O10 C29 N10 C32 175.6(19) . . . . ?
C30 C29 N10 C32 -12(3) . . . . ?
