#------------------------------------------------------------------------------
#$Date: 2018-01-10 11:06:35 +0200 (Wed, 10 Jan 2018) $
#$Revision: 205024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/86/1548644.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_1548644
loop_
_publ_author_name
'Long Jiang'
'Ping Ju'
'Xian-Rui Meng'
'Xiao-Jun Kuang'
'Tong-Bu Lu'
_publ_section_title
;
 Constructions of two polycatenanes and one polypseudo-rotaxane by
 discrete tetrahedral cages and stool-like building units
;
_journal_name_full               'Scientific Reports'
_journal_page_first              668
_journal_paper_doi               10.1038/srep00668
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         '(C138 H193 N28 O24 Ni6), (ClO4), 31(H2O)'
_chemical_formula_sum            'C138 H255 Cl N28 Ni6 O59'
_chemical_formula_weight         3638.41
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.8793(2)
_cell_length_b                   32.8793(2)
_cell_length_c                   32.8793(2)
_cell_measurement_reflns_used    8066
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.8686
_cell_measurement_theta_min      2.3248
_cell_volume                     35544.1(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      150(2)
_diffrn_detector_area_resol_mean 8.2417
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            23568
_diffrn_reflns_theta_full        54.98
_diffrn_reflns_theta_max         54.98
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  0.7751
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pink
_exptl_crystal_F_000             15488
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1076
_refine_ls_number_restraints     298
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.3382
_refine_ls_R_factor_gt           0.2969
_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)+(0.0007P)²+8000.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5090
_refine_ls_wR_factor_ref         0.5163
_reflns_number_gt                589
_reflns_number_total             1076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Sci-Rep-2012-2-668-3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      Fd-3m
_cod_original_formula_sum        'C138 H255 N28 O59 Cl Ni6'
_cod_database_code               1548644
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'
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
Cl1 Cl 0.1250 0.1250 0.6250 0.20(2) Uani 1 24 d SD . .
Ni1 Ni 0.1250 0.4057(3) 0.6250 0.196(6) Uani 1 4 d SD . .
O1 O 0.0808(5) 0.3904(8) 0.6692(5) 0.067(6) Uani 0.33 2 d SPDU . .
O2 O 0.0590(6) 0.4508(8) 0.6910(6) 0.215(6) Uani 1 2 d SDU . .
O3 O 0.10007(17) 0.10007(17) 0.64993(17) 0.24(3) Uani 1 6 d SD . .
N1 N -0.0601(9) 0.3101(9) 0.8101(9) 0.245(5) Uani 1 6 d SDU . .
C8 C -0.0687(9) 0.3187(9) 0.7668(6) 0.362(9) Uani 1 2 d SDU . .
H8A H -0.0951 0.3319 0.7644 0.735 Uiso 0.30 1 d PR . .
H8B H -0.0695 0.2942 0.7524 0.735 Uiso 0.30 1 d PR . .
C1 C 0.0577(3) 0.4133(8) 0.6923(3) 0.165(6) Uani 1 2 d SDU . .
C2 C 0.0251(8) 0.3897(7) 0.7125(11) 0.145(19) Uani 0.50 1 d PGDU . .
C3 C 0.0183(9) 0.3500(6) 0.6996(10) 0.21(3) Uani 0.50 1 d PGDU . .
H3A H 0.0357 0.3379 0.6795 0.255 Uiso 0.50 1 d PR . .
C4 C -0.0138(10) 0.3277(6) 0.7159(9) 0.43(8) Uani 0.50 1 d PGDU . .
H4A H -0.0185 0.3003 0.7071 0.520 Uiso 0.50 1 d PR . .
C5 C -0.0390(9) 0.3452(7) 0.7450(8) 0.53(9) Uani 0.50 1 d PGDU . .
C6 C -0.0321(8) 0.3849(7) 0.7579(8) 0.14(2) Uani 0.50 1 d PGDU . .
H6A H -0.0495 0.3969 0.7780 0.171 Uiso 0.50 1 d PR . .
C7 C -0.0001(9) 0.4071(6) 0.7416(11) 0.18(2) Uani 0.50 1 d PGDU . .
H7A H 0.0052 0.4337 0.7448 0.215 Uiso 1 2 d SR . .
N4 N 0.1250 0.3439(4) 0.6250 0.289(4) Uani 1 4 d SDU . .
H4B H 0.1444 0.3439 0.6056 0.347 Uiso 0.50 2 d SPR . .
N5 N 0.08147(16) 0.4002(5) 0.58147(16) 0.289(4) Uani 0.50 2 d SPDU . .
H5A H 0.0899 0.4126 0.5585 0.347 Uiso 0.25 1 d PR . .
H5B H 0.0585 0.4126 0.5899 0.347 Uiso 0.25 1 d PR . .
N2 N 0.1194(5) 0.4675(4) 0.6306(5) 0.289(5) Uani 0.50 2 d SPDU . .
H2A H 0.0928 0.4738 0.6318 0.347 Uiso 0.25 1 d PR . .
H2B H 0.1319 0.4810 0.6121 0.347 Uiso 0.25 1 d PR . .
N3 N 0.1630(5) 0.4111(5) 0.6741(5) 0.289(4) Uani 0.25 1 d PDU . .
H3B H 0.1439 0.4092 0.6937 0.347 Uiso 0.25 1 d PR . .
C9 C 0.1398(8) 0.4808(6) 0.6687(7) 0.289(4) Uani 0.25 1 d PDU . .
H9A H 0.1203 0.4769 0.6900 0.347 Uiso 0.25 1 d PR . .
H9B H 0.1470 0.5091 0.6680 0.347 Uiso 0.25 1 d PR . .
C10 C 0.1762(2) 0.4546(5) 0.6762(2) 0.289(4) Uani 0.50 2 d SPDU . .
H10A H 0.1973 0.4614 0.6573 0.347 Uiso 0.25 1 d PR . .
H10B H 0.1860 0.4597 0.7033 0.347 Uiso 0.25 1 d PR . .
C11 C 0.1895(9) 0.3780(12) 0.6895(9) 0.289(4) Uani 0.50 2 d SPDU . .
H11A H 0.1932 0.3816 0.7175 0.347 Uiso 0.25 1 d PR . .
H11B H 0.2153 0.3841 0.6765 0.347 Uiso 0.25 1 d PR . .
C12 C 0.1830(7) 0.3334(12) 0.6830(7) 0.289(4) Uani 0.50 2 d SPDU . .
H12A H 0.1755 0.3218 0.7083 0.347 Uiso 0.25 1 d PR . .
H12B H 0.2087 0.3218 0.6751 0.347 Uiso 0.25 1 d PR . .
C13 C 0.1521(6) 0.3204(15) 0.6521(6) 0.289(4) Uani 0.50 2 d SPDU . .
H13A H 0.1668 0.3029 0.6335 0.347 Uiso 0.25 1 d PR . .
H13B H 0.1339 0.3029 0.6665 0.347 Uiso 0.25 1 d PR . .
C15 C 0.07282(18) 0.3576(5) 0.57282(18) 0.289(4) Uani 0.50 2 d SPDU . .
H15A H 0.0777 0.3529 0.5444 0.347 Uiso 0.25 1 d PR . .
H15B H 0.0444 0.3529 0.5776 0.347 Uiso 0.25 1 d PR . .
C14 C 0.0959(2) 0.3279(5) 0.5959(2) 0.289(4) Uani 0.50 2 d SPDU . .
H14A H 0.0770 0.3109 0.6102 0.347 Uiso 0.25 1 d PR . .
H14B H 0.1103 0.3109 0.5770 0.347 Uiso 0.25 1 d PR . .
O1W O 0.102(2) 0.5113(15) 0.7387(15) 0.208(9) Uani 0.50 2 d SPU . .
O2W O 0.2500 0.5000 0.7500 0.845(5) Uani 0.25 12 d SPU . .
O3W O 0.1250 0.6250 0.6250 0.326(5) Uani 0.50 24 d SPU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
O3 Cl1 O3 109.471(4) 50_454 27_545
O3 Cl1 O3 109.471(3) 50_454 76_446
O3 Cl1 O3 109.471(2) 27_545 76_446
O3 Cl1 O3 109.471(2) 50_454 .
O3 Cl1 O3 109.471(1) 27_545 .
O3 Cl1 O3 109.471(1) 76_446 .
N5 Ni1 N5 169.7(6) . 27_545
N5 Ni1 N4 84.8(3) . .
N5 Ni1 N4 84.8(3) 27_545 .
N5 Ni1 N2 95.1(3) . 27_545
N5 Ni1 N2 95.1(3) 27_545 27_545
N4 Ni1 N2 172.7(7) . 27_545
N5 Ni1 N2 95.1(3) . .
N5 Ni1 N2 95.1(3) 27_545 .
N4 Ni1 N2 172.7(6) . .
N2 Ni1 N2 14.5(13) 27_545 .
N5 Ni1 N3 172.7(6) . 168_455
N5 Ni1 N3 12.5(4) 27_545 168_455
N4 Ni1 N3 95.0(3) . 168_455
N2 Ni1 N3 84.1(3) 27_545 168_455
N2 Ni1 N3 86.0(4) . 168_455
N5 Ni1 N3 172.7(6) . .
N5 Ni1 N3 12.5(4) 27_545 .
N4 Ni1 N3 95.0(3) . .
N2 Ni1 N3 86.0(4) 27_545 .
N2 Ni1 N3 84.1(3) . .
N3 Ni1 N3 14.5(13) 168_455 .
N5 Ni1 N3 12.5(5) . 142_656
N5 Ni1 N3 172.7(6) 27_545 142_656
N4 Ni1 N3 95.0(3) . 142_656
N2 Ni1 N3 86.0(4) 27_545 142_656
N2 Ni1 N3 84.1(3) . 142_656
N3 Ni1 N3 170.1(6) 168_455 142_656
N3 Ni1 N3 162.4(10) . 142_656
N5 Ni1 N3 12.5(5) . 27_545
N5 Ni1 N3 172.7(6) 27_545 27_545
N4 Ni1 N3 95.0(3) . 27_545
N2 Ni1 N3 84.1(3) 27_545 27_545
N2 Ni1 N3 86.0(4) . 27_545
N3 Ni1 N3 162.4(10) 168_455 27_545
N3 Ni1 N3 170.1(6) . 27_545
N3 Ni1 N3 14.5(13) 142_656 27_545
N5 Ni1 O1 88.77(10) . 27_545
N5 Ni1 O1 88.77(10) 27_545 27_545
N4 Ni1 O1 76.2(8) . 27_545
N2 Ni1 O1 96.6(9) 27_545 27_545
N2 Ni1 O1 111.1(11) . 27_545
N3 Ni1 O1 84.2(6) 168_455 27_545
N3 Ni1 O1 98.2(6) . 27_545
N3 Ni1 O1 98.2(6) 142_656 27_545
N3 Ni1 O1 84.2(6) 27_545 27_545
N5 Ni1 O1 88.77(10) . .
N5 Ni1 O1 88.77(10) 27_545 .
N4 Ni1 O1 76.2(8) . .
N2 Ni1 O1 111.1(11) 27_545 .
N2 Ni1 O1 96.6(9) . .
N3 Ni1 O1 98.2(6) 168_455 .
N3 Ni1 O1 84.2(6) . .
N3 Ni1 O1 84.2(6) 142_656 .
N3 Ni1 O1 98.2(6) 27_545 .
O1 Ni1 O1 152.4(15) 27_545 .
C1 O1 Ni1 131.1(16) . .
C8 N1 C8 109(3) 7 .
C8 N1 C8 109(3) 7 10_545
C8 N1 C8 109(3) . 10_545
N1 C8 C5 116.6(7) . .
N1 C8 C5 117(2) . 133_655
C5 C8 C5 122(2) . 133_655
O2 C1 O1 122.2(13) . .
O2 C1 C2 124.5(18) . .
O1 C1 C2 112.1(16) . .
O2 C1 C2 124.5(18) . 142_656
O1 C1 C2 112.1(16) . 142_656
C2 C1 C2 23(3) . 142_656
C2 C2 C3 109.2(15) 142_656 .
C2 C2 C7 86.3(12) 142_656 .
C3 C2 C7 120.0 . .
C2 C2 C7 71(3) 142_656 142_656
C3 C2 C7 124.2(6) . 142_656
C7 C2 C7 16(3) . 142_656
C2 C2 C1 78.7(16) 142_656 .
C3 C2 C1 118.3(8) . .
C7 C2 C1 121.5(8) . .
C7 C2 C1 116(2) 142_656 .
C2 C2 C3 52(2) 142_656 142_656
C3 C2 C3 57(2) . 142_656
C7 C2 C3 110.9(8) . 142_656
C7 C2 C3 100(3) 142_656 142_656
C1 C2 C3 103(3) . 142_656
C2 C3 C4 120.0 . .
C2 C3 C3 70.8 . 142_656
C4 C3 C3 105.3 . 142_656
C2 C3 C2 19(2) . 142_656
C4 C3 C2 120.5(6) . 142_656
C3 C3 C2 52(2) 142_656 142_656
C5 C4 C3 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 C8 118.7(8) . .
C6 C5 C8 120.6(8) . .
C6 C6 C7 74.7 142_656 .
C6 C6 C5 109.2 142_656 .
C7 C6 C5 120.0 . .
C6 C6 C7 60(3) 142_656 142_656
C7 C6 C7 14(3) . 142_656
C5 C6 C7 122.3(3) . 142_656
C7 C7 C6 105.3 142_656 .
C7 C7 C2 93.7 142_656 .
C6 C7 C2 120.0 . .
C7 C7 C2 71(3) 142_656 142_656
C6 C7 C2 125.2(4) . 142_656
C2 C7 C2 23(3) . 142_656
C7 C7 C6 60(2) 142_656 142_656
C6 C7 C6 45(2) . 142_656
C2 C7 C6 119.9(5) . 142_656
C2 C7 C6 106(3) 142_656 142_656
C14 N4 C14 137.4(10) . 27_545
C14 N4 C13 127(2) . .
C14 N4 C13 10(2) 27_545 .
C14 N4 C13 10(2) . 27_545
C14 N4 C13 127(2) 27_545 27_545
C13 N4 C13 117(4) . 27_545
C14 N4 Ni1 111.3(5) . .
C14 N4 Ni1 111.3(5) 27_545 .
C13 N4 Ni1 122(2) . .
C13 N4 Ni1 122(2) 27_545 .
N3 N5 N3 71(6) 27_545 142_656
N3 N5 C11 119(3) 27_545 27_545
N3 N5 C11 119(3) 142_656 27_545
N3 N5 C15 141(3) 27_545 .
N3 N5 C15 141(3) 142_656 .
C11 N5 C15 37(3) 27_545 .
N3 N5 C10 37(3) 27_545 27_545
N3 N5 C10 37(3) 142_656 27_545
C11 N5 C10 116(3) 27_545 27_545
C15 N5 C10 152.8(7) . 27_545
N3 N5 Ni1 86.1(13) 27_545 .
N3 N5 Ni1 86.1(13) 142_656 .
C11 N5 Ni1 148(3) 27_545 .
C15 N5 Ni1 111.2(5) . .
C10 N5 Ni1 96.1(5) 27_545 .
N2 N2 C9 106.1(16) 27_545 .
N2 N2 C9 106.1(16) 27_545 142_656
C9 N2 C9 132.3(17) . 142_656
N2 N2 C9 56.9(13) 27_545 168_455
C9 N2 C9 49(3) . 168_455
C9 N2 C9 143.7(17) 142_656 168_455
N2 N2 C9 56.9(13) 27_545 27_545
C9 N2 C9 143.7(17) . 27_545
C9 N2 C9 49(3) 142_656 27_545
C9 N2 C9 105.9(19) 168_455 27_545
N2 N2 Ni1 82.7(7) 27_545 .
C9 N2 Ni1 109.0(7) . .
C9 N2 Ni1 109.0(7) 142_656 .
C9 N2 Ni1 100.7(9) 168_455 .
C9 N2 Ni1 100.7(9) 27_545 .
N5 N3 N3 54(3) 27_545 168_455
N5 N3 C11 46(2) 27_545 .
N3 N3 C11 79.9(9) 168_455 .
N5 N3 C10 133(3) 27_545 .
N3 N3 C10 80.0(9) 168_455 .
C11 N3 C10 121(2) . .
N5 N3 C15 30(2) 27_545 27_545
N3 N3 C15 81.8(7) 168_455 27_545
C11 N3 C15 29(2) . 27_545
C10 N3 C15 147.9(10) . 27_545
N5 N3 Ni1 81.4(14) 27_545 .
N3 N3 Ni1 82.7(6) 168_455 .
C11 N3 Ni1 124(2) . .
C10 N3 Ni1 107.1(7) . .
C15 N3 Ni1 96.6(5) 27_545 .
C9 C9 N2 73.9(16) 168_455 .
C9 C9 C10 63.3(14) 168_455 .
N2 C9 C10 109.2(10) . .
C9 C9 N2 56.9(13) 168_455 27_545
N2 C9 N2 17.0(15) . 27_545
C10 C9 N2 98.7(14) . 27_545
C9 C10 C9 53(3) 168_455 .
C9 C10 N3 118.0(10) 168_455 .
C9 C10 N3 108.3(9) . .
C9 C10 N3 108.3(9) 168_455 168_455
C9 C10 N3 118.0(10) . 168_455
N3 C10 N3 20.0(18) . 168_455
C9 C10 N5 115.7(9) 168_455 27_545
C9 C10 N5 115.7(9) . 27_545
N3 C10 N5 10.3(9) . 27_545
N3 C10 N5 10.3(9) 168_455 27_545
C15 C11 N5 86(3) 27_545 27_545
C15 C11 N3 98(3) 27_545 168_455
N5 C11 N3 15.2(8) 27_545 168_455
C15 C11 N3 98(3) 27_545 .
N5 C11 N3 15.2(8) 27_545 .
N3 C11 N3 20.1(18) 168_455 .
C15 C11 C12 28.8(11) 27_545 .
N5 C11 C12 115(3) 27_545 .
N3 C11 C12 126(3) 168_455 .
N3 C11 C12 126(3) . .
C15 C12 C14 79.0(18) 27_545 27_545
C15 C12 C13 88(3) 27_545 .
C14 C12 C13 8.9(19) 27_545 .
C15 C12 C11 30(3) 27_545 .
C14 C12 C11 109(2) 27_545 .
C13 C12 C11 118.2(10) . .
C14 C13 N4 79(3) 27_545 .
C14 C13 C12 52(4) 27_545 .
N4 C13 C12 132(3) . .
C14 C13 C15 23(4) 27_545 27_545
N4 C13 C15 102(3) . 27_545
C12 C13 C15 29.8(7) . 27_545
C12 C15 C11 121(4) 27_545 27_545
C12 C15 C14 66(3) 27_545 .
C11 C15 C14 172.9(16) 27_545 .
C12 C15 N5 177(3) 27_545 .
C11 C15 N5 56.6(13) 27_545 .
C14 C15 N5 116.4(7) . .
C12 C15 C13 62(3) 27_545 27_545
C11 C15 C13 176.9(16) 27_545 27_545
C14 C15 C13 4.0(6) . 27_545
N5 C15 C13 120.4(8) . 27_545
C12 C15 N3 170.0(18) 27_545 27_545
C11 C15 N3 53.8(12) 27_545 27_545
C14 C15 N3 119.3(6) . 27_545
N5 C15 N3 8.8(7) . 27_545
C13 C15 N3 123.2(8) 27_545 27_545
C12 C15 N3 170.0(18) 27_545 142_656
C11 C15 N3 53.8(12) 27_545 142_656
C14 C15 N3 119.3(6) . 142_656
N5 C15 N3 8.8(7) . 142_656
C13 C15 N3 123.2(8) 27_545 142_656
N3 C15 N3 16.3(14) 27_545 142_656
C13 C14 C12 119(3) 27_545 27_545
C13 C14 C15 153(4) 27_545 .
C12 C14 C15 34.7(17) 27_545 .
C13 C14 N4 90(4) 27_545 .
C12 C14 N4 151.0(18) 27_545 .
C15 C14 N4 116.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 O3 1.420(10) 50_454
Cl1 O3 1.420(10) 27_545
Cl1 O3 1.420(10) 76_446
Cl1 O3 1.420(10) .
Ni1 N5 2.032(8) .
Ni1 N5 2.032(8) 27_545
Ni1 N4 2.033(8) .
Ni1 N2 2.049(9) 27_545
Ni1 N2 2.049(9) .
Ni1 N3 2.051(8) 168_455
Ni1 N3 2.051(8) .
Ni1 N3 2.051(8) 142_656
Ni1 N3 2.051(8) 27_545
Ni1 O1 2.12(2) 27_545
Ni1 O1 2.12(2) .
O1 C1 1.31(9) .
O2 C1 1.23(4) .
N1 C8 1.48(8) 7
N1 C8 1.48(8) .
N1 C8 1.48(10) 10_545
C8 C5 1.4906(10) .
C8 C5 1.49(2) 133_655
C1 C2 1.4803(10) .
C1 C2 1.4803(10) 142_656
C2 C2 0.58(9) 142_656
C2 C3 1.3900 .
C2 C7 1.3900 .
C2 C7 1.47(3) 142_656
C2 C3 1.67(5) 142_656
C3 C4 1.3900 .
C3 C3 1.49(7) 142_656
C3 C2 1.67(5) 142_656
C4 C5 1.3900 .
C5 C6 1.3900 .
C6 C6 1.13(7) 142_656
C6 C7 1.3900 .
C6 C7 1.54(4) 142_656
C7 C7 0.40(9) 142_656
C7 C2 1.47(3) 142_656
C7 C6 1.54(3) 142_656
N4 C14 1.453(9) .
N4 C14 1.453(9) 27_545
N4 C13 1.479(10) .
N4 C13 1.479(10) 27_545
N5 N3 0.444(16) 27_545
N5 N3 0.444(16) 142_656
N5 C11 1.217(19) 27_545
N5 C15 1.455(9) .
N5 C10 1.824(18) 27_545
N2 N2 0.52(5) 27_545
N2 C9 1.488(10) .
N2 C9 1.488(10) 142_656
N2 C9 1.71(2) 168_455
N2 C9 1.71(2) 27_545
N3 N5 0.444(16) 27_545
N3 N3 0.52(5) 168_455
N3 C11 1.483(10) .
N3 C10 1.494(10) .
N3 C15 1.823(17) 27_545
C9 C9 1.34(7) 168_455
C9 C10 1.494(10) .
C9 N2 1.71(2) 27_545
C10 C9 1.494(10) 168_455
C10 N3 1.494(10) 168_455
C10 N5 1.824(18) 27_545
C11 C15 0.88(6) 27_545
C11 N5 1.217(19) 27_545
C11 N3 1.483(10) 168_455
C11 C12 1.499(7) .
C12 C15 0.84(3) 27_545
C12 C14 1.35(4) 27_545
C12 C13 1.498(7) .
C13 C14 0.26(6) 27_545
C13 C15 1.69(6) 27_545
C15 C12 0.84(3) 27_545
C15 C11 0.88(6) 27_545
C15 C14 1.452(9) .
C15 C13 1.69(6) 27_545
C15 N3 1.823(17) 27_545
C15 N3 1.823(17) 142_656
C14 C13 0.26(6) 27_545
C14 C12 1.35(4) 27_545
