#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:10:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179442 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/39/4333911.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_4333911
loop_
_publ_author_name
'Carla Bazzicalupi'
'Antonio Bianchi'
'Claudia Giorgi'
'Paola Gratteri'
'Palma Mariani'
'Barbara Valtancoli'
_publ_contact_author_address
;Department of Chemistry
University of Florence
Via della Lastruccia 3
50019 Sesto Fiorentino
Florence
Italy
;
_publ_contact_author_email       antonio.bianchi@unifi.it
_publ_contact_author_name        'Prof. Antonio Bianchi'
_publ_section_title
;
 Metal Ion Binding by a G-2 Poly(ethylene imine) Dendrimer. Ion-Directed
 Self-Assembling of Hierarchical Mono- and Two-Dimensional Nanostructured
 Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2125
_journal_page_last               2137
_journal_paper_doi               10.1021/ic3025292
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '(C36 H108 N20 Ni3),(Cl O4)6, (H2 O)6'
_chemical_formula_sum            'C36 H108 Cl6 N20 Ni3 O30'
_chemical_formula_weight         1690.26
_chemical_name_systematic
;
 ?
;
_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                91.827(7)
_cell_angle_beta                 99.485(7)
_cell_angle_gamma                114.993(8)
_cell_formula_units_Z            1
_cell_length_a                   8.7877(7)
_cell_length_b                   9.3837(8)
_cell_length_c                   23.279(2)
_cell_measurement_temperature    298
_cell_volume                     1705.0(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_molecular_graphics    'ORTEP3 Ver. 1.01β (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare 1997)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_sigmaI/netI    0.2593
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9692
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         4.25
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            mauve
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         4862
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.1822
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0875P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                1878
_reflns_number_total             4862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3025292_si_001_2.cif
_cod_data_source_block           '[Ni3L2](ClO4)6.6H2O'
_cod_original_cell_volume        1705.0(2)
_cod_database_code               4333911
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
Ni1 Ni 0.5000 0.0000 0.0000 0.0361(6) Uani 1 2 d S
Ni2 Ni 0.93824(16) 0.12334(16) 0.31594(6) 0.0327(5) Uani 1 1 d .
N1 N 0.7973(10) 0.1658(10) 0.2358(4) 0.034(2) Uani 1 1 d .
C1 C 0.7959(13) 0.0763(12) 0.1824(5) 0.040(3) Uani 1 1 d .
H1A H 0.7552 -0.0344 0.1886 0.048 Uiso 1 1 calc R
H1B H 0.9127 0.1132 0.1765 0.048 Uiso 1 1 calc R
C2 C 0.6868(14) 0.0887(13) 0.1269(5) 0.046(3) Uani 1 1 d .
H2A H 0.5697 0.0511 0.1325 0.055 Uiso 1 1 calc R
H2B H 0.7270 0.1992 0.1205 0.055 Uiso 1 1 calc R
C3 C 0.6199(13) 0.1159(14) 0.2463(5) 0.047(3) Uani 1 1 d .
H3A H 0.5502 0.0070 0.2293 0.057 Uiso 1 1 calc R
H3B H 0.5715 0.1809 0.2263 0.057 Uiso 1 1 calc R
C4 C 0.6113(13) 0.1290(14) 0.3110(5) 0.046(3) Uani 1 1 d .
H4A H 0.6651 0.2395 0.3270 0.055 Uiso 1 1 calc R
H4B H 0.4926 0.0841 0.3153 0.055 Uiso 1 1 calc R
C5 C 0.8806(14) 0.3367(12) 0.2303(5) 0.043(3) Uani 1 1 d .
H5A H 0.7977 0.3652 0.2070 0.052 Uiso 1 1 calc R
H5B H 0.9727 0.3569 0.2092 0.052 Uiso 1 1 calc R
C6 C 0.9531(14) 0.4431(12) 0.2879(5) 0.041(3) Uani 1 1 d .
H6A H 1.0173 0.5516 0.2806 0.049 Uiso 1 1 calc R
H6B H 0.8601 0.4387 0.3062 0.049 Uiso 1 1 calc R
N2 N 0.6877(11) -0.0009(11) 0.0741(4) 0.042(3) Uani 1 1 d .
N3 N 0.6990(10) 0.0444(10) 0.3432(4) 0.033(2) Uani 1 1 d .
N4 N 1.0657(11) 0.3938(10) 0.3275(4) 0.039(2) Uani 1 1 d .
C7 C 0.8570(14) 0.0680(18) 0.0569(5) 0.077(5) Uani 1 1 d U
H7A H 0.9330 0.1590 0.0849 0.092 Uiso 1 1 calc R
H7B H 0.9031 -0.0095 0.0602 0.092 Uiso 1 1 calc R
C8 C 0.8614(17) 0.1150(19) 0.0014(7) 0.092(5) Uani 1 1 d U
H8A H 0.9238 0.0676 -0.0164 0.111 Uiso 1 1 calc R
H8B H 0.9324 0.2283 0.0068 0.111 Uiso 1 1 calc R
N5 N 0.7158(11) 0.0890(10) -0.0413(4) 0.048(3) Uani 1 1 d .
H5C H 0.7026 0.0187 -0.0711 0.058 Uiso 1 1 calc R
H5D H 0.7273 0.1801 -0.0556 0.058 Uiso 1 1 calc R
C9 C 0.6281(14) -0.1684(13) 0.0827(5) 0.053(4) Uani 1 1 d .
H9A H 0.5314 -0.1998 0.1023 0.063 Uiso 1 1 calc R
H9B H 0.7189 -0.1824 0.1081 0.063 Uiso 1 1 calc R
C10 C 0.5748(14) -0.2757(14) 0.0254(5) 0.055(4) Uani 1 1 d .
H10A H 0.6763 -0.2646 0.0110 0.067 Uiso 1 1 calc R
H10B H 0.5146 -0.3850 0.0326 0.067 Uiso 1 1 calc R
N6 N 0.4656(10) -0.2380(10) -0.0186(4) 0.041(3) Uani 1 1 d .
H6C H 0.3555 -0.3054 -0.0197 0.050 Uiso 1 1 calc R
H6D H 0.4901 -0.2498 -0.0539 0.050 Uiso 1 1 calc R
C11 C 0.5951(12) -0.1346(12) 0.3291(5) 0.040(3) Uani 1 1 d .
H11A H 0.4761 -0.1579 0.3146 0.048 Uiso 1 1 calc R
H11B H 0.6011 -0.1837 0.3649 0.048 Uiso 1 1 calc R
C12 C 0.6569(13) -0.2074(12) 0.2837(5) 0.044(3) Uani 1 1 d .
H12A H 0.6164 -0.3201 0.2861 0.053 Uiso 1 1 calc R
H12B H 0.6121 -0.1925 0.2445 0.053 Uiso 1 1 calc R
N7 N 0.8471(9) -0.1290(9) 0.2954(4) 0.039(2) Uani 1 1 d .
H7D H 0.8848 -0.1482 0.2637 0.047 Uiso 1 1 calc R
H7C H 0.8883 -0.1684 0.3257 0.047 Uiso 1 1 calc R
C13 C 0.7359(13) 0.0851(13) 0.4061(5) 0.044(3) Uani 1 1 d .
H13A H 0.6332 0.0291 0.4216 0.052 Uiso 1 1 calc R
H13B H 0.7723 0.1977 0.4149 0.052 Uiso 1 1 calc R
C14 C 0.8735(13) 0.0420(13) 0.4344(5) 0.042(3) Uani 1 1 d .
H14A H 0.8321 -0.0721 0.4303 0.050 Uiso 1 1 calc R
H14B H 0.9066 0.0798 0.4759 0.050 Uiso 1 1 calc R
N8 N 1.0244(10) 0.1162(10) 0.4054(4) 0.038(2) Uani 1 1 d .
H8C H 1.0857 0.0595 0.4090 0.046 Uiso 1 1 calc R
H8D H 1.0924 0.2150 0.4229 0.046 Uiso 1 1 calc R
C15 C 1.2351(14) 0.4390(14) 0.3074(5) 0.050(3) Uani 1 1 d .
H15A H 1.2183 0.4446 0.2654 0.060 Uiso 1 1 calc R
H15B H 1.3177 0.5425 0.3267 0.060 Uiso 1 1 calc R
C16 C 1.3026(14) 0.3196(13) 0.3217(6) 0.057(4) Uani 1 1 d .
H16A H 1.4088 0.3475 0.3079 0.068 Uiso 1 1 calc R
H16B H 1.3253 0.3174 0.3638 0.068 Uiso 1 1 calc R
N9 N 1.1739(10) 0.1629(9) 0.2929(4) 0.045(3) Uani 1 1 d .
H9C H 1.2054 0.0873 0.3049 0.054 Uiso 1 1 calc R
H9D H 1.1642 0.1601 0.2538 0.054 Uiso 1 1 calc R
C17 C 1.1063(15) 0.4758(12) 0.3869(5) 0.045(3) Uani 1 1 d .
H17A H 1.1945 0.4544 0.4105 0.054 Uiso 1 1 calc R
H17B H 1.0050 0.4303 0.4040 0.054 Uiso 1 1 calc R
C18 C 1.1682(14) 0.6587(13) 0.3913(5) 0.055(4) Uani 1 1 d .
H18A H 1.2635 0.7046 0.3712 0.066 Uiso 1 1 calc R
H18B H 1.0761 0.6812 0.3714 0.066 Uiso 1 1 calc R
N10 N 1.2221(16) 0.7341(12) 0.4520(5) 0.090(4) Uani 1 1 d .
H10C H 1.3092 0.7123 0.4697 0.134 Uiso 1 1 d .
H10D H 1.1360 0.6911 0.4705 0.134 Uiso 1 1 d .
Cl1 Cl 1.1244(4) -0.1880(4) 0.19386(14) 0.0443(8) Uani 1 1 d .
O11 O 1.1829(9) -0.1578(9) 0.2565(3) 0.059(2) Uani 1 1 d .
O12 O 1.1624(16) -0.0396(16) 0.1687(6) 0.075(2) Uani 0.70 1 d P
O14 O 1.2080(16) -0.2581(17) 0.1695(6) 0.075(2) Uani 0.70 1 d P
O13 O 0.9466(16) -0.2790(16) 0.1811(6) 0.075(2) Uani 0.70 1 d P
O14' O 1.021(4) -0.115(4) 0.1803(13) 0.075(2) Uani 0.30 1 d P
O12' O 1.046(4) -0.359(4) 0.1753(13) 0.075(2) Uani 0.30 1 d P
O13' O 1.275(4) -0.124(4) 0.1671(13) 0.075(2) Uani 0.30 1 d P
Cl2 Cl 0.7005(5) 0.5596(5) 0.43430(17) 0.0711(11) Uani 1 1 d .
O21 O 0.8365(12) 0.6362(10) 0.4816(4) 0.094(4) Uani 1 1 d .
O22 O 0.5676(12) 0.6081(12) 0.4371(5) 0.094(3) Uani 1 1 d .
O23 O 0.6353(14) 0.3916(11) 0.4352(5) 0.111(4) Uani 1 1 d .
O24 O 0.7564(12) 0.5954(12) 0.3811(4) 0.094(3) Uani 1 1 d .
Cl3 Cl 0.3718(7) 0.3671(6) 0.14750(19) 0.0889(16) Uani 1 1 d .
O31 O 0.227(2) 0.3154(18) 0.1665(6) 0.174(3) Uani 1 1 d .
O33 O 0.426(2) 0.2610(18) 0.1313(6) 0.174(3) Uani 1 1 d .
O32 O 0.481(4) 0.397(3) 0.2139(14) 0.174(3) Uani 0.50 1 d P
O34 O 0.453(2) 0.506(2) 0.1399(6) 0.174(3) Uani 1 1 d .
O32' O 0.272(4) 0.329(4) 0.0805(14) 0.174(3) Uani 0.50 1 d P
OW1 O 1.3128(10) 1.0329(10) 0.4168(4) 0.076(3) Uani 1 1 d .
OW2 O 0.1683(13) 0.5568(10) 0.0520(5) 0.114(4) Uani 1 1 d .
OW3 O 0.8613(14) -0.4708(13) 0.0686(5) 0.131(5) 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'
Cl Cl 0.1484 0.1585 '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
N5 Ni1 N5 180.0(4) 2_655 .
N5 Ni1 N6 91.2(3) 2_655 2_655
N5 Ni1 N6 88.8(3) . 2_655
N5 Ni1 N6 88.8(3) 2_655 .
N5 Ni1 N6 91.2(3) . .
N6 Ni1 N6 180.0(6) 2_655 .
N5 Ni1 N2 97.0(3) 2_655 .
N5 Ni1 N2 83.0(3) . .
N6 Ni1 N2 98.1(3) 2_655 .
N6 Ni1 N2 81.9(3) . .
N5 Ni1 N2 83.0(3) 2_655 2_655
N5 Ni1 N2 97.0(3) . 2_655
N6 Ni1 N2 81.9(3) 2_655 2_655
N6 Ni1 N2 98.1(3) . 2_655
N2 Ni1 N2 180.0(6) . 2_655
N9 Ni2 N8 93.9(3) . .
N9 Ni2 N3 169.8(3) . .
N8 Ni2 N3 81.7(3) . .
N9 Ni2 N7 90.3(3) . .
N8 Ni2 N7 92.7(3) . .
N3 Ni2 N7 80.8(3) . .
N9 Ni2 N1 102.6(3) . .
N8 Ni2 N1 160.3(3) . .
N3 Ni2 N1 83.6(3) . .
N7 Ni2 N1 97.7(3) . .
N9 Ni2 N4 80.8(3) . .
N8 Ni2 N4 91.5(3) . .
N3 Ni2 N4 108.3(3) . .
N7 Ni2 N4 170.4(3) . .
N1 Ni2 N4 80.8(3) . .
C1 N1 C3 110.7(8) . .
C1 N1 C5 109.3(8) . .
C3 N1 C5 111.3(9) . .
C1 N1 Ni2 113.0(7) . .
C3 N1 Ni2 104.9(6) . .
C5 N1 Ni2 107.6(6) . .
N1 C1 C2 115.3(9) . .
N2 C2 C1 114.4(10) . .
N1 C3 C4 113.5(8) . .
N3 C4 C3 109.9(10) . .
N1 C5 C6 115.0(9) . .
N4 C6 C5 110.7(9) . .
C9 N2 C7 113.1(11) . .
C9 N2 C2 109.7(9) . .
C7 N2 C2 111.7(8) . .
C9 N2 Ni1 103.9(6) . .
C7 N2 Ni1 107.3(7) . .
C2 N2 Ni1 110.7(7) . .
C13 N3 C4 113.0(9) . .
C13 N3 C11 109.0(8) . .
C4 N3 C11 111.2(8) . .
C13 N3 Ni2 107.1(6) . .
C4 N3 Ni2 105.0(6) . .
C11 N3 Ni2 111.4(6) . .
C17 N4 C6 110.0(9) . .
C17 N4 C15 107.0(8) . .
C6 N4 C15 110.6(8) . .
C17 N4 Ni2 118.2(7) . .
C6 N4 Ni2 106.3(6) . .
C15 N4 Ni2 104.5(7) . .
C8 C7 N2 116.9(11) . .
C7 C8 N5 124.7(11) . .
C8 N5 Ni1 107.5(8) . .
N2 C9 C10 112.8(11) . .
N6 C10 C9 111.7(10) . .
C10 N6 Ni1 111.0(6) . .
N3 C11 C12 113.4(8) . .
N7 C12 C11 108.7(8) . .
C12 N7 Ni2 109.8(6) . .
N3 C13 C14 110.2(10) . .
C13 C14 N8 108.7(8) . .
C14 N8 Ni2 109.4(6) . .
C16 C15 N4 110.3(9) . .
N9 C16 C15 108.7(10) . .
C16 N9 Ni2 107.9(7) . .
N4 C17 C18 116.2(9) . .
N10 C18 C17 113.1(10) . .
O14 Cl1 O14' 142.2(15) . .
O14 Cl1 O13 112.4(8) . .
O14' Cl1 O13 60.9(13) . .
O14 Cl1 O11 110.3(7) . .
O14' Cl1 O11 106.6(14) . .
O13 Cl1 O11 109.1(6) . .
O14 Cl1 O12 106.7(8) . .
O14' Cl1 O12 51.4(13) . .
O13 Cl1 O12 108.1(8) . .
O11 Cl1 O12 110.1(6) . .
O14 Cl1 O13' 48.4(13) . .
O14' Cl1 O13' 112.1(19) . .
O13 Cl1 O13' 142.9(13) . .
O11 Cl1 O13' 107.7(12) . .
O12 Cl1 O13' 62.2(14) . .
O14 Cl1 O12' 58.1(13) . .
O14' Cl1 O12' 115.5(18) . .
O13 Cl1 O12' 57.7(12) . .
O11 Cl1 O12' 110.0(12) . .
O12 Cl1 O12' 139.9(13) . .
O13' Cl1 O12' 104.7(19) . .
O14' O12 Cl1 60.0(17) . .
O14' O12 O13' 117(2) . .
Cl1 O12 O13' 58.9(13) . .
O13' O14 Cl1 71(2) . .
O13' O14 O12' 133(3) . .
Cl1 O14 O12' 65.6(16) . .
O12' O13 Cl1 63.7(14) . .
O12' O13 O14' 118(2) . .
Cl1 O13 O14' 57.8(14) . .
O12 O14' Cl1 68.6(18) . .
O12 O14' O13 124(3) . .
Cl1 O14' O13 61.3(16) . .
O14 O12' O13 112(2) . .
O14 O12' Cl1 56.4(13) . .
O13 O12' Cl1 58.6(15) . .
O14 O13' Cl1 60.9(16) . .
O14 O13' O12 115(3) . .
Cl1 O13' O12 58.9(14) . .
O21 Cl2 O24 110.3(7) . .
O21 Cl2 O22 110.2(7) . .
O24 Cl2 O22 109.0(7) . .
O21 Cl2 O23 109.6(6) . .
O24 Cl2 O23 107.7(7) . .
O22 Cl2 O23 110.0(7) . .
O34 Cl3 O31 123.1(11) . .
O34 Cl3 O33 118.5(11) . .
O31 Cl3 O33 118.2(10) . .
O34 Cl3 O32 91.6(13) . .
O31 Cl3 O32 91.3(12) . .
O33 Cl3 O32 91.7(13) . .
O34 Cl3 O32' 90.2(12) . .
O31 Cl3 O32' 91.5(13) . .
O33 Cl3 O32' 83.4(13) . .
O32 Cl3 O32' 175.1(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N5 2.128(8) 2_655
Ni1 N5 2.128(8) .
Ni1 N6 2.143(9) 2_655
Ni1 N6 2.143(9) .
Ni1 N2 2.184(9) .
Ni1 N2 2.184(9) 2_655
Ni2 N9 2.107(8) .
Ni2 N8 2.109(8) .
Ni2 N3 2.127(8) .
Ni2 N7 2.162(8) .
Ni2 N1 2.208(8) .
Ni2 N4 2.285(8) .
N1 C1 1.474(12) .
N1 C3 1.492(12) .
N1 C5 1.475(12) .
C1 C2 1.516(13) .
C2 N2 1.470(13) .
C3 C4 1.524(14) .
C4 N3 1.467(13) .
C5 C6 1.515(13) .
C6 N4 1.469(13) .
N2 C9 1.465(13) .
N2 C7 1.480(13) .
N3 C13 1.449(12) .
N3 C11 1.527(11) .
N4 C17 1.471(12) .
N4 C15 1.525(13) .
C7 C8 1.378(16) .
C8 N5 1.409(14) .
C9 C10 1.524(15) .
C10 N6 1.442(13) .
C11 C12 1.529(14) .
C12 N7 1.486(12) .
C13 C14 1.492(14) .
C14 N8 1.497(12) .
C15 C16 1.496(16) .
C16 N9 1.474(12) .
C17 C18 1.560(14) .
C18 N10 1.467(14) .
Cl1 O14 1.347(15) .
Cl1 O14' 1.35(3) .
Cl1 O13 1.402(12) .
Cl1 O11 1.441(8) .
Cl1 O12 1.455(13) .
Cl1 O13' 1.45(3) .
Cl1 O12' 1.47(3) .
O12 O14' 1.22(3) .
O12 O13' 1.50(4) .
O14 O13' 1.15(3) .
O14 O12' 1.37(3) .
O13 O12' 1.39(3) .
O13 O14' 1.40(3) .
Cl2 O21 1.395(9) .
Cl2 O24 1.405(9) .
Cl2 O22 1.431(9) .
Cl2 O23 1.433(9) .
Cl3 O34 1.229(16) .
Cl3 O31 1.314(16) .
Cl3 O33 1.339(17) .
Cl3 O32 1.62(3) .
Cl3 O32' 1.61(3) .
