#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:51:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179211 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/41/4314140.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_4314140
loop_
_publ_author_name
'Hui-Zhong Kou'
'Bei Chuan Zhou'
'Song Gao'
'Dai-Zheng Liao'
'Ru-Ji Wang'
_publ_contact_author_address
;
Department of Chemistry
Tsinghua University
Beijing 100084
People's Republic of China
;
_publ_contact_author_email       kouhz@mail.tsinghua.edu.cn
_publ_contact_author_fax         86-10-62788765
_publ_contact_author_name        'Hui-Zhong Kou'
_publ_contact_author_phone       86(10)62771789
_publ_section_title
;
 Pendant Macrocyclic Metallic Building Blocks for the Design of
 Cyano-Bridged Heterometallic Complexes with 1D Chain and 2D Layer
 Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5604
_journal_page_last               5611
_journal_paper_doi               10.1021/ic034028y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C46 H106 Cr2 N30 Ni3 O16'
_chemical_formula_weight         1615.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   14.856(2)
_cell_length_b                   14.856(2)
_cell_length_c                   9.195(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1757.5(5)
_computing_cell_refinement
;
Molecular Structure Corporation (1994)
MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The
Woodlands, TX 77381, USA.
;
_computing_data_collection
;
Molecular Structure Corporation (1994)
MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The
Woodlands, TX 77381, USA.
;
_computing_data_reduction
;
Sheldrick, G. M. (1997) SHELXS97, Program
for the Solution of Crystal Structure,
University of Gottingen, Germany.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.557
_diffrn_measured_fraction_theta_max 0.557
_diffrn_measurement_device_type  'Rigaku R-AXIS RIPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1506
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  1.1061
_exptl_absorpt_correction_T_min  0.8888
_exptl_absorpt_correction_type   'ABSCOR by T.Higashi'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1506
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0444
_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)+(0.0779P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                1104
_reflns_number_total             1506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034028ysi20030305_080932_3.cif
_cod_data_source_block           3
_cod_database_code               4314140
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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 0.5000 0.0000 0.0000 0.0248(3) Uani 1 2 d S . .
Cr1 Cr 0.6667 0.3333 0.32237(12) 0.0232(3) Uani 1 3 d S . .
O1A O 0.9082(18) 0.101(2) -0.258(3) 0.096(3) Uani 0.50 1 d P . .
O1B O 0.1933(17) 0.103(3) -0.257(3) 0.096(3) Uani 0.50 1 d P . .
O2 O 1.0000 0.0000 0.1444(10) 0.067(2) Uani 1 3 d S . .
O3A O 0.7801(15) -0.0001(17) -0.498(2) 0.152(5) Uani 0.50 1 d P . .
O3B O 0.6018(15) 0.0019(16) 0.4969(18) 0.152(5) Uani 0.50 1 d P . .
O4 O 0.7737(6) 0.5460(6) 0.4793(6) 0.095(2) Uani 0.33 1 d P . .
N1 N 0.7737(6) 0.5460(6) 0.4793(6) 0.095(2) Uani 0.67 1 d P . .
N2 N 0.5724(5) 0.1426(3) 0.1025(5) 0.0590(15) Uani 1 1 d . . .
N3A N 0.4111(6) -0.0685(6) 0.1800(9) 0.0291(12) Uani 0.50 1 d P . .
N3B N 0.5217(6) -0.0692(6) 0.1803(9) 0.0291(12) Uani 0.50 1 d PD . .
N4A N 0.6136(6) -0.0194(6) 0.1051(9) 0.0305(11) Uani 0.50 1 d P . .
N4B N 0.3662(6) -0.0217(6) 0.1021(8) 0.0305(11) Uani 0.50 1 d PD . .
N5A N 0.7491(6) 0.0919(6) -0.0640(9) 0.0338(12) Uani 0.50 1 d P . .
N5B N 0.3427(6) 0.0916(6) -0.0662(9) 0.0338(12) Uani 0.50 1 d P . .
N6 N 0.7326(5) 0.4631(6) 0.4255(5) 0.0590(16) Uani 0.33 1 d P . .
C1 C 0.7326(5) 0.4631(6) 0.4255(5) 0.0590(16) Uani 0.67 1 d P . .
C2 C 0.6050(4) 0.2105(4) 0.1819(5) 0.0384(11) Uani 1 1 d . . .
C3 C 0.4410(7) -0.1176(5) 0.2599(7) 0.078(2) Uani 1 1 d D . .
H3A H 0.4101 -0.1873 0.2239 0.080 Uiso 0.50 1 d P . .
H3B H 0.4134 -0.1194 0.3583 0.080 Uiso 0.50 1 d P . .
H3C H 0.4546 -0.1232 0.3589 0.080 Uiso 0.50 1 d P . .
H3D H 0.3905 -0.1859 0.2212 0.080 Uiso 0.50 1 d P . .
C4A C 0.5753(7) -0.0442(8) 0.2572(11) 0.0352(15) Uani 0.50 1 d PD . .
H4A1 H 0.5877 0.0120 0.3075 0.080 Uiso 0.50 1 d P . .
H4A2 H 0.5905 -0.0912 0.2961 0.080 Uiso 0.50 1 d P . .
C4B C 0.3820(8) -0.0436(8) 0.2546(11) 0.0352(15) Uani 0.50 1 d PD . .
H4B1 H 0.3178 -0.0800 0.3012 0.080 Uiso 0.50 1 d P . .
H4B2 H 0.4280 0.0197 0.3013 0.080 Uiso 0.50 1 d P . .
C5A C 0.7208(7) 0.0681(7) 0.0852(11) 0.0332(14) Uani 0.50 1 d P . .
H5A1 H 0.7677 0.0494 0.1331 0.080 Uiso 0.50 1 d P . .
H5A2 H 0.7267 0.1282 0.1340 0.080 Uiso 0.50 1 d P . .
C5B C 0.3479(7) 0.0688(7) 0.0853(11) 0.0332(14) Uani 0.50 1 d P . .
H5B1 H 0.4006 0.1289 0.1387 0.080 Uiso 0.50 1 d P . .
H5B2 H 0.2804 0.0501 0.1370 0.080 Uiso 0.50 1 d P . .
C6A C 0.2995(7) -0.1394(7) 0.1462(11) 0.0359(15) Uani 0.50 1 d P . .
H6A1 H 0.2906 -0.2005 0.0948 0.080 Uiso 0.50 1 d P . .
H6A2 H 0.2601 -0.1670 0.2398 0.080 Uiso 0.50 1 d P . .
C6B C 0.5596(7) -0.1414(7) 0.1442(11) 0.0359(15) Uani 0.50 1 d P . .
H6B1 H 0.5711 -0.1677 0.2392 0.080 Uiso 0.50 1 d P . .
H6B2 H 0.5095 -0.1996 0.0919 0.080 Uiso 0.50 1 d P . .
C7A C 0.7540(8) 0.0085(9) -0.1418(12) 0.0427(17) Uani 0.50 1 d P . .
H7A1 H 0.7877 -0.0230 -0.0866 0.080 Uiso 0.50 1 d P . .
H7A2 H 0.6870 -0.0470 -0.1758 0.080 Uiso 0.50 1 d P . .
C7B C 0.2537(8) 0.0070(9) -0.1405(12) 0.0427(17) Uani 0.50 1 d PD . .
H7B1 H 0.2022 -0.0355 -0.0732 0.080 Uiso 0.50 1 d P . .
H7B2 H 1.265(11) -0.0351 -0.1925 0.080 Uiso 0.50 1 d P . .
C8A C 0.8137(14) 0.0411(12) -0.2849(19) 0.070(3) Uani 0.50 1 d P . .
H8A1 H 0.7803 0.0978 -0.2682 0.080 Uiso 0.50 1 d P . .
H8A2 H 0.7815 -0.0010 -0.3174 0.080 Uiso 0.50 1 d P . .
C8B C 0.2238(12) 0.0360(12) -0.2840(18) 0.070(3) Uani 0.50 1 d PD . .
H8B1 H 0.2347 0.0385 -0.3459 0.080 Uiso 0.50 1 d P . .
H8B2 H 0.1340 -0.0086 -0.2551 0.080 Uiso 0.50 1 d P . .
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'
Cr Cr 0.3209 0.6236 '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
N3A Ni1 N3A 180.0(9) . 4_655 ?
N3A Ni1 N3B 47.4(3) . . ?
N3A Ni1 N3B 132.6(3) 4_655 . ?
N3A Ni1 N3B 132.6(3) . 4_655 ?
N3A Ni1 N3B 47.4(3) 4_655 4_655 ?
N3B Ni1 N3B 180.0(4) . 4_655 ?
N3A Ni1 N2 91.0(2) . . ?
N3A Ni1 N2 89.0(2) 4_655 . ?
N3B Ni1 N2 90.8(3) . . ?
N3B Ni1 N2 89.2(3) 4_655 . ?
N3A Ni1 N2 89.0(2) . 4_655 ?
N3A Ni1 N2 91.0(2) 4_655 4_655 ?
N3B Ni1 N2 89.2(3) . 4_655 ?
N3B Ni1 N2 90.8(3) 4_655 4_655 ?
N2 Ni1 N2 180.0(3) . 4_655 ?
N3A Ni1 N4B 39.2(3) . . ?
N3A Ni1 N4B 140.8(3) 4_655 . ?
N3B Ni1 N4B 86.3(3) . . ?
N3B Ni1 N4B 93.7(3) 4_655 . ?
N2 Ni1 N4B 85.4(3) . . ?
N2 Ni1 N4B 94.6(3) 4_655 . ?
N3A Ni1 N4B 140.8(3) . 4_655 ?
N3A Ni1 N4B 39.2(3) 4_655 4_655 ?
N3B Ni1 N4B 93.7(3) . 4_655 ?
N3B Ni1 N4B 86.3(3) 4_655 4_655 ?
N2 Ni1 N4B 94.6(3) . 4_655 ?
N2 Ni1 N4B 85.4(3) 4_655 4_655 ?
N4B Ni1 N4B 180.0(6) . 4_655 ?
N3A Ni1 N4A 94.5(3) . 4_655 ?
N3A Ni1 N4A 85.5(3) 4_655 4_655 ?
N3B Ni1 N4A 141.4(3) . 4_655 ?
N3B Ni1 N4A 38.6(3) 4_655 4_655 ?
N2 Ni1 N4A 96.5(3) . 4_655 ?
N2 Ni1 N4A 83.5(3) 4_655 4_655 ?
N4B Ni1 N4A 56.8(3) . 4_655 ?
N4B Ni1 N4A 123.2(3) 4_655 4_655 ?
N3A Ni1 N4A 85.5(3) . . ?
N3A Ni1 N4A 94.5(3) 4_655 . ?
N3B Ni1 N4A 38.6(3) . . ?
N3B Ni1 N4A 141.4(3) 4_655 . ?
N2 Ni1 N4A 83.5(3) . . ?
N2 Ni1 N4A 96.5(3) 4_655 . ?
N4B Ni1 N4A 123.2(3) . . ?
N4B Ni1 N4A 56.8(3) 4_655 . ?
N4A Ni1 N4A 180.0(5) 4_655 . ?
C1 Cr1 N6 0.0(4) 3_665 3_665 ?
C1 Cr1 N6 97.7(2) 3_665 . ?
N6 Cr1 N6 97.7(2) 3_665 . ?
C1 Cr1 C1 97.7(2) 3_665 2_655 ?
N6 Cr1 C1 97.7(2) 3_665 2_655 ?
N6 Cr1 C1 97.7(2) . 2_655 ?
C1 Cr1 N6 97.7(2) 3_665 2_655 ?
N6 Cr1 N6 97.7(2) 3_665 2_655 ?
N6 Cr1 N6 97.7(2) . 2_655 ?
C1 Cr1 N6 0.0(7) 2_655 2_655 ?
C1 Cr1 C2 88.4(2) 3_665 . ?
N6 Cr1 C2 88.4(2) 3_665 . ?
N6 Cr1 C2 170.3(2) . . ?
C1 Cr1 C2 88.9(2) 2_655 . ?
N6 Cr1 C2 88.9(2) 2_655 . ?
C1 Cr1 C2 88.9(2) 3_665 2_655 ?
N6 Cr1 C2 88.9(2) 3_665 2_655 ?
N6 Cr1 C2 88.4(2) . 2_655 ?
C1 Cr1 C2 170.3(2) 2_655 2_655 ?
N6 Cr1 C2 170.3(2) 2_655 2_655 ?
C2 Cr1 C2 84.23(19) . 2_655 ?
C1 Cr1 C2 170.3(2) 3_665 3_665 ?
N6 Cr1 C2 170.3(2) 3_665 3_665 ?
N6 Cr1 C2 88.9(2) . 3_665 ?
C1 Cr1 C2 88.4(2) 2_655 3_665 ?
N6 Cr1 C2 88.4(2) 2_655 3_665 ?
C2 Cr1 C2 84.23(19) . 3_665 ?
C2 Cr1 C2 84.23(19) 2_655 3_665 ?
O1B O1A C8B 157(10) 2_655 2_655 ?
O1B O1A C8A 25(10) 2_655 . ?
C8B O1A C8A 133(2) 2_655 . ?
O1A O1B C8A 152(10) 3_665 3_665 ?
O1A O1B C8B 20(10) 3_665 . ?
C8A O1B C8B 132(2) 3_665 . ?
C2 N2 Ni1 167.2(4) . . ?
C4B N3A C3 99.2(8) . . ?
C4B N3A N4B 75.9(8) . . ?
C3 N3A N4B 172.5(8) . . ?
C4B N3A C6A 82.4(9) . . ?
C3 N3A C6A 107.6(7) . . ?
N4B N3A C6A 66.4(6) . . ?
C4B N3A N3B 129.2(10) . . ?
C3 N3A N3B 49.9(5) . . ?
N4B N3A N3B 137.6(7) . . ?
C6A N3A N3B 139.3(7) . . ?
C4B N3A Ni1 132.7(8) . . ?
C3 N3A Ni1 115.7(6) . . ?
N4B N3A Ni1 71.5(4) . . ?
C6A N3A Ni1 113.4(6) . . ?
N3B N3A Ni1 66.8(4) . . ?
C4A N3B C3 98.9(9) . . ?
C4A N3B N4A 76.1(8) . . ?
C3 N3B N4A 174.3(9) . . ?
C4A N3B C6B 84.6(9) . . ?
C3 N3B C6B 108.2(8) . . ?
N4A N3B C6B 68.9(6) . . ?
C4A N3B N3A 128.1(9) . . ?
C3 N3B N3A 49.1(5) . . ?
N4A N3B N3A 136.3(7) . . ?
C6B N3B N3A 138.4(8) . . ?
C4A N3B Ni1 133.4(9) . . ?
C3 N3B Ni1 113.9(6) . . ?
N4A N3B Ni1 71.7(5) . . ?
C6B N3B Ni1 113.1(6) . . ?
N3A N3B Ni1 65.8(4) . . ?
N3B N4A C5A 151.7(8) . . ?
N3B N4A C4A 40.2(5) . . ?
C5A N4A C4A 116.4(8) . . ?
N3B N4A N5B 113.1(7) . 4_655 ?
C5A N4A N5B 86.5(6) . 4_655 ?
C4A N4A N5B 106.7(7) . 4_655 ?
N3B N4A C6B 58.7(6) . . ?
C5A N4A C6B 136.6(7) . . ?
C4A N4A C6B 66.3(6) . . ?
N5B N4A C6B 54.4(5) 4_655 . ?
N3B N4A C7B 131.7(7) . 4_655 ?
C5A N4A C7B 48.1(5) . 4_655 ?
C4A N4A C7B 96.4(7) . 4_655 ?
N5B N4A C7B 48.5(5) 4_655 4_655 ?
C6B N4A C7B 88.8(6) . 4_655 ?
N3B N4A Ni1 69.7(4) . . ?
C5A N4A Ni1 114.3(6) . . ?
C4A N4A Ni1 103.6(6) . . ?
N5B N4A Ni1 129.6(6) 4_655 . ?
C6B N4A Ni1 106.0(5) . . ?
C7B N4A Ni1 158.6(6) 4_655 . ?
N3A N4B C4B 39.6(5) . . ?
N3A N4B C5B 148.2(8) . . ?
C4B N4B C5B 114.3(8) . . ?
N3A N4B N5A 115.6(6) . 4_655 ?
C4B N4B N5A 108.2(7) . 4_655 ?
C5B N4B N5A 86.8(6) . 4_655 ?
N3A N4B C6A 60.0(5) . . ?
C4B N4B C6A 66.0(6) . . ?
C5B N4B C6A 136.4(7) . . ?
N5A N4B C6A 55.6(5) 4_655 . ?
N3A N4B C7A 131.2(7) . 4_655 ?
C4B N4B C7A 95.7(6) . 4_655 ?
C5B N4B C7A 48.6(5) . 4_655 ?
N5A N4B C7A 48.4(5) 4_655 4_655 ?
C6A N4B C7A 87.9(6) . 4_655 ?
N3A N4B Ni1 69.3(5) . . ?
C4B N4B Ni1 102.5(5) . . ?
C5B N4B Ni1 113.7(6) . . ?
N5A N4B Ni1 131.3(6) 4_655 . ?
C6A N4B Ni1 108.2(5) . . ?
C7A N4B Ni1 159.4(5) 4_655 . ?
C5A N5A C6A 117.6(8) . 4_655 ?
C5A N5A C7A 113.2(8) . . ?
C6A N5A C7A 113.9(8) 4_655 . ?
C5A N5A N4B 87.7(6) . 4_655 ?
C6A N5A N4B 63.5(6) 4_655 4_655 ?
C7A N5A N4B 79.9(7) . 4_655 ?
C5B N5B C6B 116.1(7) . 4_655 ?
C5B N5B C7B 112.4(7) . . ?
C6B N5B C7B 117.0(8) 4_655 . ?
C5B N5B N4A 88.3(6) . 4_655 ?
C6B N5B N4A 65.1(6) 4_655 4_655 ?
C7B N5B N4A 79.0(6) . 4_655 ?
O4 N6 Cr1 175.2(6) . . ?
N2 C2 Cr1 178.8(6) . . ?
N3A C3 N3B 81.0(6) . . ?
N3A C3 C4B 34.2(5) . . ?
N3B C3 C4B 105.0(7) . . ?
N3A C3 C4A 104.8(6) . . ?
N3B C3 C4A 34.3(5) . . ?
C4B C3 C4A 113.1(5) . . ?
N3B C4A N4A 63.6(8) . . ?
N3B C4A C6B 60.0(8) . . ?
N4A C4A C6B 60.5(6) . . ?
N3B C4A C3 46.8(6) . . ?
N4A C4A C3 110.3(7) . . ?
C6B C4A C3 81.3(6) . . ?
N3A C4B N4B 64.4(8) . . ?
N3A C4B C6A 62.1(8) . . ?
N4B C4B C6A 59.5(6) . . ?
N3A C4B C3 46.6(6) . . ?
N4B C4B C3 110.8(8) . . ?
C6A C4B C3 82.1(6) . . ?
N5A C5A C7B 111.9(8) . 4_655 ?
N5A C5A N4A 113.0(8) . . ?
C7B C5A N4A 82.0(7) 4_655 . ?
N5B C5B C7A 111.7(8) . 4_655 ?
N5B C5B N4B 111.2(8) . . ?
C7A C5B N4B 80.8(7) 4_655 . ?
N5A C6A N3A 114.5(7) 4_655 . ?
N5A C6A N4B 60.9(5) 4_655 . ?
N3A C6A N4B 53.6(5) . . ?
N5A C6A C4B 103.2(7) 4_655 . ?
N3A C6A C4B 35.5(4) . . ?
N4B C6A C4B 54.5(5) . . ?
N5B C6B N3B 112.9(8) 4_655 . ?
N5B C6B N4A 60.5(6) 4_655 . ?
N3B C6B N4A 52.4(5) . . ?
N5B C6B C4A 101.1(7) 4_655 . ?
N3B C6B C4A 35.4(5) . . ?
N4A C6B C4A 53.2(5) . . ?
N5A C7A C5B 91.2(8) . 4_655 ?
N5A C7A C8A 114.9(10) . . ?
C5B C7A C8A 139.9(11) 4_655 . ?
N5A C7A N4B 51.7(5) . 4_655 ?
C5B C7A N4B 50.6(5) 4_655 4_655 ?
C8A C7A N4B 123.6(9) . 4_655 ?
C5A C7B N5B 91.5(7) 4_655 . ?
C5A C7B C8B 138.9(11) 4_655 . ?
N5B C7B C8B 115.4(10) . . ?
C5A C7B N4A 49.9(5) 4_655 4_655 ?
N5B C7B N4A 52.5(5) . 4_655 ?
C8B C7B N4A 123.5(9) . 4_655 ?
O1B C8A O1A 4(3) 2_655 . ?
O1B C8A C7A 107(2) 2_655 . ?
O1A C8A C7A 108.7(18) . . ?
O1A C8B O1B 3(2) 3_665 . ?
O1A C8B C7B 107(2) 3_665 . ?
O1B C8B C7B 108.2(16) . . ?
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 N3A 2.044(8) . ?
Ni1 N3A 2.044(8) 4_655 ?
Ni1 N3B 2.059(8) . ?
Ni1 N3B 2.059(8) 4_655 ?
Ni1 N2 2.063(4) . ?
Ni1 N2 2.063(4) 4_655 ?
Ni1 N4B 2.072(7) . ?
Ni1 N4B 2.072(7) 4_655 ?
Ni1 N4A 2.086(8) 4_655 ?
Ni1 N4A 2.086(8) . ?
Cr1 C1 1.920(7) 3_665 ?
Cr1 N6 1.920(7) 3_665 ?
Cr1 N6 1.920(7) . ?
Cr1 C1 1.920(7) 2_655 ?
Cr1 N6 1.920(7) 2_655 ?
Cr1 C2 2.041(5) . ?
Cr1 C2 2.041(5) 2_655 ?
Cr1 C2 2.041(5) 3_665 ?
O1A O1B 0.17(6) 2_655 ?
O1A C8B 1.15(3) 2_655 ?
O1A C8A 1.26(3) . ?
O1B O1A 0.17(5) 3_665 ?
O1B C8A 1.10(3) 3_665 ?
O1B C8B 1.31(3) . ?
O4 N6 1.176(9) . ?
N2 C2 1.138(6) . ?
N3A C4B 0.976(11) . ?
N3A C3 1.262(10) . ?
N3A N4B 1.381(11) . ?
N3A C6A 1.486(12) . ?
N3A N3B 1.648(10) . ?
N3B C4A 0.988(11) . ?
N3B C3 1.276(10) . ?
N3B N4A 1.371(11) . ?
N3B C6B 1.477(12) . ?
N4A C5A 1.480(12) . ?
N4A C4A 1.485(12) . ?
N4A N5B 1.548(11) 4_655 ?
N4A C6B 1.613(12) . ?
N4A C7B 1.915(12) 4_655 ?
N4B C4B 1.485(11) . ?
N4B C5B 1.507(11) . ?
N4B N5A 1.535(11) 4_655 ?
N4B C6A 1.572(12) . ?
N4B C7A 1.926(13) 4_655 ?
N5A C5A 1.427(13) . ?
N5A C6A 1.450(12) 4_655 ?
N5A C7A 1.463(14) . ?
N5A N4B 1.535(11) 4_655 ?
N5B C5B 1.445(12) . ?
N5B C6B 1.447(12) 4_655 ?
N5B C7B 1.460(14) . ?
N5B N4A 1.548(11) 4_655 ?
C3 C4B 1.715(12) . ?
C3 C4A 1.731(11) . ?
C4A C6B 1.698(14) . ?
C4B C6A 1.666(15) . ?
C5A C7B 1.440(14) 4_655 ?
C5B C7A 1.463(14) 4_655 ?
C6A N5A 1.450(12) 4_655 ?
C6B N5B 1.447(12) 4_655 ?
C7A C5B 1.463(14) 4_655 ?
C7A C8A 1.52(2) . ?
C7A N4B 1.926(13) 4_655 ?
C7B C5A 1.440(14) 4_655 ?
C7B C8B 1.521(16) . ?
C7B N4A 1.915(12) 4_655 ?
C8A O1B 1.10(3) 2_655 ?
C8B O1A 1.15(3) 3_665 ?
