#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:52:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179132 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/94/4309400.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_4309400
loop_
_publ_author_name
'Konrad T. Szacilowski'
'Puhui Xie'
'Aramice Y. S. Malkhasian'
'Mary Jane Heeg'
'Manawadevi Y. Udugala-Ganehenege'
'Lowell E. Wenger'
'John F. Endicott'
_publ_contact_author_address
;    Department of Chemistry
     Wayne State University
     Detroit, Michigan 48202
;
_publ_contact_author_name        '    Prof. John Endicott'
_publ_section_title
;
Solid-State Structures and Magnetic Properties of Halide-Bridged,
Face-to-Face Bis-Nickel(II)-Macrocyclic Ligand Complexes: Ligand-Mediated
Interchanges of Electronic Configuration
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6019
_journal_page_last               6033
_journal_paper_doi               10.1021/ic050147x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
"   'C32 H64 Cl1 N8 Ni2' and '(Cl1 O4)3' and 'H2 O1'"
_chemical_formula_sum            'C32 H64 Cl4 N8 Ni2 O13'
_chemical_formula_weight         1028.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 100.896(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.207(2)
_cell_length_b                   23.884(5)
_cell_length_c                   17.648(3)
_cell_measurement_reflns_used    885
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.
_cell_measurement_theta_min      2.5
_cell_volume                     4638.6(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker P4/CCD'
_diffrn_measurement_method       'SMART CCD'
_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  0.09
_diffrn_reflns_av_sigmaI/netI    0.1590
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33556
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.8973
_exptl_absorpt_correction_T_min  0.7693
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.00000(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.774
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         11045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.774
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          3.127
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1232P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2221
_reflns_number_gt                3642
_reflns_number_total             11045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050147xsi20050128_044126_2.cif
_cod_data_source_block           knad
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4638.7(15)
_cod_database_code               4309400
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.47962(6) 0.37694(3) 0.17484(4) 0.0493(2) Uani 1 1 d . . .
N1 N 0.3002(4) 0.38501(19) 0.1205(2) 0.0521(12) Uani 1 1 d . . .
H01 H 0.2744 0.3501 0.1047 0.062 Uiso 1 1 calc R . .
N2 N 0.4465(4) 0.3584(2) 0.2827(2) 0.0599(13) Uani 1 1 d . . .
H02 H 0.4436 0.3204 0.2850 0.072 Uiso 1 1 calc R . .
N3 N 0.6597(4) 0.3840(2) 0.2266(3) 0.0676(14) Uani 1 1 d . . .
H03 H 0.6750 0.4212 0.2351 0.081 Uiso 1 1 calc R . .
N4 N 0.5176(4) 0.4041(2) 0.0709(3) 0.0673(14) Uani 1 1 d . . .
H04 H 0.5314 0.4416 0.0751 0.081 Uiso 1 1 calc R . .
C1 C 0.2142(5) 0.4058(2) 0.1697(3) 0.0522(14) Uani 1 1 d . . .
H1 H 0.2427 0.4430 0.1884 0.063 Uiso 1 1 calc R . .
C2 C 0.0844(5) 0.4128(3) 0.1259(4) 0.088(2) Uani 1 1 d . . .
H2A H 0.0500 0.3766 0.1118 0.105 Uiso 1 1 calc R . .
H2B H 0.0845 0.4345 0.0802 0.105 Uiso 1 1 calc R . .
H2C H 0.0370 0.4315 0.1581 0.105 Uiso 1 1 calc R . .
C3 C 0.2224(5) 0.3679(2) 0.2413(3) 0.0516(14) Uani 1 1 d . . .
H3 H 0.1529 0.3791 0.2642 0.062 Uiso 1 1 calc R . .
C4 C 0.3334(6) 0.3784(3) 0.3052(3) 0.0652(17) Uani 1 1 d . . .
H4 H 0.3414 0.4191 0.3104 0.078 Uiso 1 1 calc R . .
C5 C 0.3200(7) 0.3568(3) 0.3837(3) 0.091(2) Uani 1 1 d . . .
H5A H 0.2436 0.3689 0.3949 0.109 Uiso 1 1 calc R . .
H5B H 0.3850 0.3712 0.4222 0.109 Uiso 1 1 calc R . .
H5C H 0.3232 0.3166 0.3838 0.109 Uiso 1 1 calc R . .
C6 C 0.5592(6) 0.3750(3) 0.3367(3) 0.076(2) Uani 1 1 d . . .
H6A H 0.5622 0.3569 0.3863 0.092 Uiso 1 1 calc R . .
H6B H 0.5602 0.4152 0.3446 0.092 Uiso 1 1 calc R . .
C7 C 0.6680(6) 0.3576(3) 0.3029(4) 0.088(2) Uani 1 1 d . . .
H7A H 0.7423 0.3692 0.3369 0.106 Uiso 1 1 calc R . .
H7B H 0.6695 0.3172 0.2978 0.106 Uiso 1 1 calc R . .
C8 C 0.7481(6) 0.3634(3) 0.1830(4) 0.092(2) Uani 1 1 d . . .
H8A H 0.7367 0.3234 0.1754 0.110 Uiso 1 1 calc R . .
H8B H 0.8290 0.3694 0.2130 0.110 Uiso 1 1 calc R . .
C9 C 0.7395(6) 0.3906(4) 0.1073(5) 0.096(2) Uani 1 1 d . . .
H9A H 0.8086 0.3789 0.0854 0.115 Uiso 1 1 calc R . .
H9B H 0.7461 0.4308 0.1153 0.115 Uiso 1 1 calc R . .
C10 C 0.6235(6) 0.3787(4) 0.0484(4) 0.095(2) Uani 1 1 d . . .
H10A H 0.6325 0.3931 -0.0016 0.114 Uiso 1 1 calc R . .
H10B H 0.6115 0.3385 0.0436 0.114 Uiso 1 1 calc R . .
C11 C 0.4046(6) 0.3960(3) 0.0149(3) 0.082(2) Uani 1 1 d . . .
H11A H 0.3931 0.3565 0.0025 0.098 Uiso 1 1 calc R . .
H11B H 0.4082 0.4162 -0.0323 0.098 Uiso 1 1 calc R . .
C12 C 0.2982(6) 0.4179(3) 0.0506(3) 0.074(2) Uani 1 1 d . . .
H12A H 0.3087 0.4574 0.0630 0.089 Uiso 1 1 calc R . .
H12B H 0.2216 0.4129 0.0151 0.089 Uiso 1 1 calc R . .
C13 C 0.1977(5) 0.3062(2) 0.2190(3) 0.0561(15) Uani 1 1 d . . .
H13A H 0.1459 0.3052 0.1683 0.067 Uiso 1 1 calc R . .
H13B H 0.2745 0.2891 0.2141 0.067 Uiso 1 1 calc R . .
C14 C 0.1410(5) 0.2706(2) 0.2710(3) 0.0485(14) Uani 1 1 d . . .
C15 C 0.0306(6) 0.2899(3) 0.2914(4) 0.0755(19) Uani 1 1 d . . .
H15 H -0.0010 0.3241 0.2717 0.091 Uiso 1 1 calc R . .
C16 C -0.0301(5) 0.2609(3) 0.3381(4) 0.0698(19) Uani 1 1 d . . .
H16 H -0.1029 0.2748 0.3485 0.084 Uiso 1 1 calc R . .
C17 C 0.0139(6) 0.2126(3) 0.3693(4) 0.081(2) Uani 1 1 d . . .
H17 H -0.0270 0.1934 0.4025 0.097 Uiso 1 1 calc R . .
C18 C 0.1194(6) 0.1912(3) 0.3525(3) 0.0667(17) Uani 1 1 d . . .
H18 H 0.1487 0.1571 0.3737 0.080 Uiso 1 1 calc R . .
C19 C 0.1850(5) 0.2203(2) 0.3030(3) 0.0499(14) Uani 1 1 d . . .
C20 C 0.3009(5) 0.1939(2) 0.2897(3) 0.0589(15) Uani 1 1 d . . .
H20A H 0.3594 0.1949 0.3378 0.071 Uiso 1 1 calc R . .
H20B H 0.3332 0.2167 0.2528 0.071 Uiso 1 1 calc R . .
Ni2 Ni 0.52749(8) 0.13886(3) 0.17022(4) 0.0657(3) Uani 1 1 d . . .
N5 N 0.3545(4) 0.1469(2) 0.1328(3) 0.0644(14) Uani 1 1 d . . .
H5 H 0.3419 0.1846 0.1299 0.077 Uiso 1 1 calc R . .
N6 N 0.5183(4) 0.1289(2) 0.2773(3) 0.0615(13) Uani 1 1 d . . .
H6 H 0.5154 0.1638 0.2973 0.074 Uiso 1 1 calc R . .
N7 N 0.7020(5) 0.1328(3) 0.2037(3) 0.0872(18) Uani 1 1 d . . .
H7 H 0.7217 0.0975 0.1912 0.105 Uiso 1 1 calc R . .
N8 N 0.5464(6) 0.1425(3) 0.0614(3) 0.0922(19) Uani 1 1 d . . .
H8 H 0.5652 0.1070 0.0489 0.111 Uiso 1 1 calc R . .
C21 C 0.2564(6) 0.1246(3) 0.1746(4) 0.0735(19) Uani 1 1 d . . .
H21 H 0.2511 0.0842 0.1653 0.088 Uiso 1 1 calc R . .
C22 C 0.1345(6) 0.1486(3) 0.1413(4) 0.093(2) Uani 1 1 d . . .
H22A H 0.0778 0.1390 0.1737 0.111 Uiso 1 1 calc R . .
H22B H 0.1068 0.1335 0.0906 0.111 Uiso 1 1 calc R . .
H22C H 0.1406 0.1886 0.1382 0.111 Uiso 1 1 calc R . .
C23 C 0.2907(6) 0.1325(2) 0.2598(3) 0.0595(16) Uani 1 1 d . . .
H23 H 0.2251 0.1155 0.2815 0.071 Uiso 1 1 calc R . .
C24 C 0.4083(6) 0.0983(3) 0.2937(3) 0.0657(17) Uani 1 1 d . . .
H24 H 0.4033 0.0623 0.2666 0.079 Uiso 1 1 calc R . .
C25 C 0.4115(7) 0.0860(3) 0.3795(4) 0.092(2) Uani 1 1 d . . .
H25A H 0.4684 0.0564 0.3962 0.111 Uiso 1 1 calc R . .
H25B H 0.3321 0.0748 0.3867 0.111 Uiso 1 1 calc R . .
H25C H 0.4360 0.1191 0.4093 0.111 Uiso 1 1 calc R . .
C26 C 0.6342(6) 0.1039(3) 0.3170(4) 0.079(2) Uani 1 1 d . . .
H26A H 0.6376 0.0644 0.3047 0.095 Uiso 1 1 calc R . .
H26B H 0.6433 0.1080 0.3725 0.095 Uiso 1 1 calc R . .
C27 C 0.7307(6) 0.1355(3) 0.2881(4) 0.090(2) Uani 1 1 d . . .
H27A H 0.7324 0.1741 0.3053 0.108 Uiso 1 1 calc R . .
H27B H 0.8096 0.1188 0.3072 0.108 Uiso 1 1 calc R . .
C28 C 0.7827(7) 0.1708(4) 0.1695(5) 0.113(3) Uani 1 1 d . . .
H28A H 0.7635 0.2093 0.1798 0.136 Uiso 1 1 calc R . .
H28B H 0.8665 0.1639 0.1939 0.136 Uiso 1 1 calc R . .
C29 C 0.7699(8) 0.1628(5) 0.0848(5) 0.149(4) Uani 1 1 d . . .
H29A H 0.7875 0.1241 0.0743 0.179 Uiso 1 1 calc R . .
H29B H 0.8287 0.1862 0.0659 0.179 Uiso 1 1 calc R . .
C30 C 0.6412(7) 0.1777(4) 0.0415(4) 0.115(3) Uani 1 1 d . . .
H30A H 0.6241 0.2164 0.0525 0.137 Uiso 1 1 calc R . .
H30B H 0.6393 0.1748 -0.0136 0.137 Uiso 1 1 calc R . .
C31 C 0.4245(7) 0.1543(4) 0.0139(4) 0.097(3) Uani 1 1 d . . .
H31A H 0.4109 0.1944 0.0098 0.117 Uiso 1 1 calc R . .
H31B H 0.4194 0.1392 -0.0377 0.117 Uiso 1 1 calc R . .
C32 C 0.3327(7) 0.1279(3) 0.0514(4) 0.085(2) Uani 1 1 d . . .
H32A H 0.3392 0.0875 0.0492 0.102 Uiso 1 1 calc R . .
H32B H 0.2518 0.1387 0.0255 0.102 Uiso 1 1 calc R . .
Cl1 Cl 0.48951(15) 0.27667(7) 0.14976(10) 0.0772(5) Uani 1 1 d . . .
Cl2 Cl 0.5110(2) 0.52340(8) 0.19641(14) 0.0909(6) Uani 1 1 d . . .
O1 O 0.4621(4) 0.47117(17) 0.2151(3) 0.0818(13) Uani 1 1 d . . .
O2 O 0.6074(7) 0.5155(2) 0.1595(5) 0.165(3) Uani 1 1 d . . .
O3 O 0.5273(8) 0.5595(3) 0.2547(5) 0.201(4) Uani 1 1 d . . .
O4 O 0.4256(9) 0.5454(3) 0.1355(5) 0.208(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'
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
_geom_angle_publ_flag
N2 Ni1 N3 86.55(19) . . ?
N2 Ni1 N4 173.8(2) . . ?
N3 Ni1 N4 91.11(19) . . ?
N2 Ni1 N1 96.86(17) . . ?
N3 Ni1 N1 169.8(2) . . ?
N4 Ni1 N1 84.52(17) . . ?
N2 Ni1 O1 83.54(17) . . ?
N3 Ni1 O1 85.34(19) . . ?
N4 Ni1 O1 90.59(19) . . ?
N1 Ni1 O1 85.54(17) . . ?
N2 Ni1 Cl1 88.82(14) . . ?
N3 Ni1 Cl1 94.99(16) . . ?
N4 Ni1 Cl1 97.07(16) . . ?
N1 Ni1 Cl1 94.64(14) . . ?
O1 Ni1 Cl1 172.32(11) . . ?
C12 N1 C1 113.7(4) . . ?
C12 N1 Ni1 107.5(3) . . ?
C1 N1 Ni1 116.0(3) . . ?
C4 N2 C6 114.2(5) . . ?
C4 N2 Ni1 119.6(3) . . ?
C6 N2 Ni1 104.9(4) . . ?
C8 N3 C7 114.0(5) . . ?
C8 N3 Ni1 116.5(4) . . ?
C7 N3 Ni1 104.9(4) . . ?
C10 N4 C11 114.0(5) . . ?
C10 N4 Ni1 115.3(4) . . ?
C11 N4 Ni1 105.1(3) . . ?
N1 C1 C2 113.5(5) . . ?
N1 C1 C3 109.5(4) . . ?
C2 C1 C3 112.5(5) . . ?
C4 C3 C13 115.2(5) . . ?
C4 C3 C1 114.9(4) . . ?
C13 C3 C1 111.9(5) . . ?
N2 C4 C5 112.0(5) . . ?
N2 C4 C3 111.5(4) . . ?
C5 C4 C3 114.3(5) . . ?
N2 C6 C7 108.9(5) . . ?
N3 C7 C6 109.0(5) . . ?
N3 C8 C9 113.4(6) . . ?
C8 C9 C10 115.8(6) . . ?
N4 C10 C9 111.7(6) . . ?
N4 C11 C12 108.4(5) . . ?
N1 C12 C11 105.9(5) . . ?
C14 C13 C3 118.1(5) . . ?
C19 C14 C15 116.0(5) . . ?
C19 C14 C13 126.4(5) . . ?
C15 C14 C13 117.7(5) . . ?
C16 C15 C14 123.2(6) . . ?
C17 C16 C15 120.3(6) . . ?
C16 C17 C18 120.0(6) . . ?
C17 C18 C19 121.1(6) . . ?
C14 C19 C18 119.4(5) . . ?
C14 C19 C20 123.6(5) . . ?
C18 C19 C20 117.0(5) . . ?
C19 C20 C23 116.0(5) . . ?
N6 Ni2 N7 85.9(2) . . ?
N6 Ni2 N5 96.4(2) . . ?
N7 Ni2 N5 177.4(2) . . ?
N6 Ni2 N8 174.5(2) . . ?
N7 Ni2 N8 90.7(3) . . ?
N5 Ni2 N8 87.1(2) . . ?
C32 N5 C21 111.0(5) . . ?
C32 N5 Ni2 105.7(4) . . ?
C21 N5 Ni2 124.4(4) . . ?
C26 N6 C24 113.0(5) . . ?
C26 N6 Ni2 108.1(4) . . ?
C24 N6 Ni2 116.5(4) . . ?
C27 N7 C28 110.7(6) . . ?
C27 N7 Ni2 108.8(4) . . ?
C28 N7 Ni2 119.1(5) . . ?
C30 N8 C31 112.9(6) . . ?
C30 N8 Ni2 118.7(5) . . ?
C31 N8 Ni2 107.5(4) . . ?
C23 C21 C22 113.0(6) . . ?
C23 C21 N5 111.7(5) . . ?
C22 C21 N5 111.4(5) . . ?
C21 C23 C20 116.7(5) . . ?
C21 C23 C24 110.9(5) . . ?
C20 C23 C24 111.0(5) . . ?
N6 C24 C25 114.5(5) . . ?
N6 C24 C23 109.4(5) . . ?
C25 C24 C23 109.7(5) . . ?
N6 C26 C27 105.3(5) . . ?
N7 C27 C26 107.1(6) . . ?
C29 C28 N7 112.3(8) . . ?
C28 C29 C30 111.9(6) . . ?
N8 C30 C29 113.9(8) . . ?
C32 C31 N8 108.1(6) . . ?
C31 C32 N5 107.8(6) . . ?
O3 Cl2 O2 116.7(5) . . ?
O3 Cl2 O4 109.0(6) . . ?
O2 Cl2 O4 99.9(6) . . ?
O3 Cl2 O1 113.1(4) . . ?
O2 Cl2 O1 111.1(3) . . ?
O4 Cl2 O1 105.6(4) . . ?
Cl2 O1 Ni1 134.6(3) . . ?
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 N2 2.055(4) . ?
Ni1 N3 2.059(4) . ?
Ni1 N4 2.064(5) . ?
Ni1 N1 2.067(4) . ?
Ni1 O1 2.379(4) . ?
Ni1 Cl1 2.4417(18) . ?
N1 C12 1.459(7) . ?
N1 C1 1.498(6) . ?
N2 C4 1.478(7) . ?
N2 C6 1.485(7) . ?
N3 C8 1.450(8) . ?
N3 C7 1.474(8) . ?
N4 C10 1.454(8) . ?
N4 C11 1.464(7) . ?
C1 C2 1.521(7) . ?
C1 C3 1.542(7) . ?
C3 C4 1.534(8) . ?
C3 C13 1.538(7) . ?
C4 C5 1.511(8) . ?
C6 C7 1.514(9) . ?
C8 C9 1.473(9) . ?
C9 C10 1.530(9) . ?
C11 C12 1.543(9) . ?
C13 C14 1.480(7) . ?
C14 C19 1.378(7) . ?
C14 C15 1.430(8) . ?
C15 C16 1.354(8) . ?
C16 C17 1.332(9) . ?
C17 C18 1.372(8) . ?
C18 C19 1.424(7) . ?
C19 C20 1.502(7) . ?
C20 C23 1.555(7) . ?
Ni2 N6 1.927(5) . ?
Ni2 N7 1.939(6) . ?
Ni2 N5 1.936(5) . ?
Ni2 N8 1.973(5) . ?
N5 C32 1.482(7) . ?
N5 C21 1.531(8) . ?
N6 C26 1.480(7) . ?
N6 C24 1.507(7) . ?
N7 C27 1.463(8) . ?
N7 C28 1.488(9) . ?
N8 C30 1.450(9) . ?
N8 C31 1.489(8) . ?
C21 C23 1.492(8) . ?
C21 C22 1.495(8) . ?
C23 C24 1.570(8) . ?
C24 C25 1.536(8) . ?
C26 C27 1.486(9) . ?
C28 C29 1.485(10) . ?
C29 C30 1.541(10) . ?
C31 C32 1.467(10) . ?
Cl2 O3 1.328(6) . ?
Cl2 O2 1.376(6) . ?
Cl2 O4 1.400(8) . ?
Cl2 O1 1.426(4) . ?
