#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:36:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179798 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/94/7009485.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_7009485
loop_
_publ_author_name
'Adams, Harry'
'Fenton, David E.'
'Haque, Shabana R.'
'Heath, Sarah L.'
'Ohba, Masaaki'
'Okawa, Hisashi'
'Spey, Sharon E.'
_publ_section_title
;
 Diversity in the reactions of unsymmetric dinucleating Schiff base
 ligands with CuII and NiII
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1849
_journal_paper_doi               10.1039/b001395l
_journal_year                    2000
_chemical_formula_sum            'C30 H58 Cl2 N4 Ni2 O18'
_chemical_formula_weight         951.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 111.963(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.938(6)
_cell_length_b                   10.148(2)
_cell_length_c                   17.916(4)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      1.91
_cell_volume                     3867.7(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTPLUS'
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω scans with narrow frames'
_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  0.1299
_diffrn_reflns_av_sigmaI/netI    0.1316
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12499
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.8900
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.2391
_refine_ls_R_factor_gt           0.1264
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3124
_refine_ls_wR_factor_ref         0.3780
_reflns_number_gt                1688
_reflns_number_total             4584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001395l.txt
_cod_data_source_block           ifn6mons
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        3867.8(16)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7009485
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 -0.04457(6) 0.58267(12) -0.07067(7) 0.0899(7) Uani 1 1 d . . .
O1 O 0.0418(3) 0.4981(6) -0.0335(3) 0.0868(18) Uani 1 1 d . . .
C1 C 0.0905(6) 0.5319(10) -0.0517(5) 0.081(3) Uani 1 1 d . . .
C2 C 0.0941(7) 0.6391(11) -0.0958(6) 0.104(4) Uani 1 1 d . A .
C3 C 0.1471(8) 0.6820(11) -0.1105(7) 0.108(4) Uani 1 1 d . . .
H3 H 0.1452 0.7583 -0.1400 0.129 Uiso 1 1 calc R A .
C4 C 0.1989(6) 0.6135(12) -0.0824(7) 0.105(4) Uani 1 1 d D A .
C5 C 0.1984(6) 0.4970(10) -0.0355(6) 0.100(3) Uani 1 1 d . . .
H5 H 0.2350 0.4478 -0.0127 0.120 Uiso 1 1 calc R A .
C6 C 0.1447(6) 0.4580(11) -0.0241(6) 0.095(3) Uani 1 1 d . A .
C7A C 0.264(2) 0.655(14) -0.082(4) 0.127(13) Uani 0.557(9) 1 d PDU A 1
H7A1 H 0.2960 0.6235 -0.0336 0.190 Uiso 0.557(9) 1 calc PR A 1
H7A2 H 0.2657 0.7496 -0.0836 0.190 Uiso 0.557(9) 1 calc PR A 1
H7A3 H 0.2695 0.6186 -0.1278 0.190 Uiso 0.557(9) 1 calc PR A 1
C7B C 0.255(4) 0.656(19) -0.105(6) 0.133(16) Uani 0.443(9) 1 d PDU A 2
H7B1 H 0.2931 0.6215 -0.0656 0.200 Uiso 0.443(9) 1 calc PR A 2
H7B2 H 0.2571 0.7504 -0.1050 0.200 Uiso 0.443(9) 1 calc PR A 2
H7B3 H 0.2493 0.6225 -0.1569 0.200 Uiso 0.443(9) 1 calc PR A 2
C8 C 0.1475(5) 0.3310(12) 0.0206(6) 0.106(3) Uani 1 1 d . . .
H8A H 0.1896 0.2949 0.0384 0.127 Uiso 0.557(9) 1 calc PR A 1
H8B H 0.1188 0.2674 -0.0148 0.127 Uiso 0.557(9) 1 calc PR A 1
H8C H 0.1168 0.2737 -0.0175 0.127 Uiso 0.443(9) 1 calc PR A 2
H8D H 0.1883 0.2934 0.0288 0.127 Uiso 0.443(9) 1 calc PR A 2
C9A C 0.1405(9) 0.229(2) 0.1434(11) 0.092(4) Uani 0.557(9) 1 d PU A 1
H9A1 H 0.1303 0.2388 0.1911 0.110 Uiso 0.557(9) 1 calc PR A 1
H9A2 H 0.1115 0.1654 0.1089 0.110 Uiso 0.557(9) 1 calc PR A 1
N1A N 0.1278(10) 0.359(2) 0.1003(12) 0.081(4) Uani 0.557(9) 1 d PU . 1
C10A C 0.2025(12) 0.175(2) 0.1681(16) 0.141(10) Uani 0.557(9) 1 d P A 1
H10A H 0.2046 0.0954 0.1978 0.211 Uiso 0.557(9) 1 calc PR A 1
H10B H 0.2323 0.2375 0.2015 0.211 Uiso 0.557(9) 1 calc PR A 1
H10C H 0.2120 0.1562 0.1214 0.211 Uiso 0.557(9) 1 calc PR A 1
C11A C 0.1703(8) 0.468(2) 0.1515(9) 0.078(4) Uani 0.557(9) 1 d PU A 1
H11A H 0.2088 0.4297 0.1894 0.093 Uiso 0.557(9) 1 calc PR A 1
H11B H 0.1812 0.5293 0.1174 0.093 Uiso 0.557(9) 1 calc PR A 1
N2A N -0.0751(7) 0.4165(16) -0.1450(10) 0.085(4) Uani 0.557(9) 1 d PU . 1
C12A C 0.1351(9) 0.538(2) 0.1964(14) 0.083(5) Uani 0.557(9) 1 d PU . 1
H12A H 0.1302 0.4791 0.2360 0.099 Uiso 0.557(9) 1 calc PR A 1
H12B H 0.1599 0.6131 0.2249 0.099 Uiso 0.557(9) 1 calc PR A 1
C13A C -0.0795(11) 0.2914(19) -0.1069(12) 0.109(5) Uani 0.557(9) 1 d PU A 1
H13A H -0.0383 0.2641 -0.0718 0.163 Uiso 0.557(9) 1 calc PR A 1
H13B H -0.0974 0.2256 -0.1475 0.163 Uiso 0.557(9) 1 calc PR A 1
H13C H -0.1057 0.3023 -0.0762 0.163 Uiso 0.557(9) 1 calc PR A 1
C14A C -0.0448(13) 0.395(2) -0.2067(14) 0.100(7) Uani 0.557(9) 1 d PU A 1
H14A H -0.0029 0.3616 -0.1802 0.150 Uiso 0.557(9) 1 calc PR A 1
H14B H -0.0431 0.4773 -0.2324 0.150 Uiso 0.557(9) 1 calc PR A 1
H14C H -0.0692 0.3329 -0.2465 0.150 Uiso 0.557(9) 1 calc PR A 1
C9B C 0.1364(14) 0.159(3) 0.1110(17) 0.102(5) Uani 0.443(9) 1 d PU A 2
H9B1 H 0.1767 0.1206 0.1167 0.122 Uiso 0.443(9) 1 calc PR A 2
H9B2 H 0.1332 0.1529 0.1634 0.122 Uiso 0.443(9) 1 calc PR A 2
N1B N 0.1397(14) 0.313(3) 0.0916(17) 0.088(4) Uani 0.443(9) 1 d PU . 2
C10B C 0.0937(13) 0.083(2) 0.063(2) 0.116(10) Uani 0.443(9) 1 d P A 2
H10D H 0.0965 -0.0026 0.0876 0.174 Uiso 0.443(9) 1 calc PR A 2
H10E H 0.0996 0.0743 0.0133 0.174 Uiso 0.443(9) 1 calc PR A 2
H10F H 0.0530 0.1198 0.0537 0.174 Uiso 0.443(9) 1 calc PR A 2
C11B C 0.1899(11) 0.378(3) 0.1566(13) 0.089(4) Uani 0.443(9) 1 d PU A 2
H11C H 0.2086 0.4462 0.1349 0.107 Uiso 0.443(9) 1 calc PR A 2
H11D H 0.2224 0.3144 0.1845 0.107 Uiso 0.443(9) 1 calc PR A 2
N2B N -0.1082(12) 0.483(3) -0.1709(14) 0.090(5) Uani 0.443(9) 1 d PU . 2
C12B C 0.1642(10) 0.436(2) 0.2128(15) 0.088(5) Uani 0.443(9) 1 d PU . 2
H12C H 0.1961 0.4901 0.2516 0.106 Uiso 0.443(9) 1 calc PR A 2
H12D H 0.1532 0.3659 0.2420 0.106 Uiso 0.443(9) 1 calc PR A 2
C13B C -0.1316(10) 0.364(2) -0.1442(11) 0.089(5) Uani 0.443(9) 1 d PU A 2
H13D H -0.1536 0.3881 -0.1100 0.133 Uiso 0.443(9) 1 calc PR A 2
H13E H -0.0967 0.3077 -0.1149 0.133 Uiso 0.443(9) 1 calc PR A 2
H13F H -0.1596 0.3170 -0.1903 0.133 Uiso 0.443(9) 1 calc PR A 2
C14B C -0.0791(14) 0.456(3) -0.2244(17) 0.094(8) Uani 0.443(9) 1 d PU A 2
H14D H -0.0643 0.5372 -0.2390 0.142 Uiso 0.443(9) 1 calc PR A 2
H14E H -0.1086 0.4155 -0.2717 0.142 Uiso 0.443(9) 1 calc PR A 2
H14F H -0.0442 0.3982 -0.1995 0.142 Uiso 0.443(9) 1 calc PR A 2
C15 C 0.0468(5) 0.7044(13) -0.1356(7) 0.147(7) Uani 1 1 d D . .
H15A H 0.0552 0.7791 -0.1600 0.176 Uiso 0.557(9) 1 calc PR A 1
H15B H 0.0524 0.7474 -0.1783 0.176 Uiso 0.443(9) 1 calc PR A 2
O2A O -0.0233(4) 0.6830(14) -0.1515(9) 0.089(4) Uani 0.557(9) 1 d PDU A 1
O2B O -0.0186(5) 0.7339(18) -0.1339(12) 0.108(5) Uani 0.443(9) 1 d PDU A 2
O3 O 0.0018(7) 0.7544(15) 0.0012(9) 0.217(6) Uani 1 1 d . A .
Cl1 Cl -0.35817(16) 0.5649(4) -0.1730(2) 0.1283(14) Uani 1 1 d . . .
O4A O -0.3376(12) 0.604(2) -0.2496(16) 0.190(10) Uani 0.522(14) 1 d P B 1
O5A O -0.4111(9) 0.499(2) -0.2280(12) 0.140(7) Uani 0.522(14) 1 d PU B 1
O7A O -0.3104(12) 0.488(2) -0.1324(14) 0.152(7) Uani 0.522(14) 1 d PU B 1
O4B O -0.3179(12) 0.462(2) -0.1865(15) 0.126(6) Uani 0.478(14) 1 d PU B 2
O5B O -0.4178(12) 0.604(3) -0.197(2) 0.183(9) Uani 0.478(14) 1 d PU B 2
O7B O -0.3575(9) 0.5127(16) -0.0914(9) 0.123(6) Uani 0.478(14) 1 d PU B 2
O6 O -0.3334(7) 0.6845(12) -0.1511(8) 0.203(5) Uani 1 1 d . B .
O1S O 0.0085(8) 0.140(2) -0.1340(12) 0.283(9) Uani 1 1 d . . .
O2SA O -0.0538(18) 0.042(4) 0.018(3) 0.283(14) Uani 0.39(2) 1 d PU C 1
O2SB O 0.0028(12) 0.035(3) 0.105(2) 0.282(14) Uani 0.61(2) 1 d PU C 2
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
N1A Ni1 O2A 97.7(8) 5_565 . ?
N1A Ni1 O1 93.8(7) 5_565 5_565 ?
O2A Ni1 O1 163.1(3) . 5_565 ?
N1A Ni1 O1 172.6(7) 5_565 . ?
O2A Ni1 O1 88.9(4) . . ?
O1 Ni1 O1 80.5(3) 5_565 . ?
N1A Ni1 N2A 90.7(8) 5_565 . ?
O2A Ni1 N2A 93.7(5) . . ?
O1 Ni1 N2A 98.5(5) 5_565 . ?
O1 Ni1 N2A 85.5(5) . . ?
N1A Ni1 N2B 66.5(11) 5_565 . ?
O2A Ni1 N2B 84.5(7) . . ?
O1 Ni1 N2B 111.5(7) 5_565 . ?
O1 Ni1 N2B 111.0(9) . . ?
N2A Ni1 N2B 27.4(8) . . ?
N1A Ni1 O2B 94.6(8) 5_565 . ?
O2A Ni1 O2B 16.2(5) . . ?
O1 Ni1 O2B 150.5(5) 5_565 . ?
O1 Ni1 O2B 92.7(4) . . ?
N2A Ni1 O2B 109.6(6) . . ?
N2B Ni1 O2B 97.8(8) . . ?
N1A Ni1 O3 97.7(7) 5_565 . ?
O2A Ni1 O3 79.8(5) . . ?
O1 Ni1 O3 86.5(4) 5_565 . ?
O1 Ni1 O3 86.8(4) . . ?
N2A Ni1 O3 170.0(6) . . ?
N2B Ni1 O3 156.0(9) . . ?
O2B Ni1 O3 64.3(6) . . ?
N1A Ni1 N1B 10.4(11) 5_565 5_565 ?
O2A Ni1 N1B 97.0(8) . 5_565 ?
O1 Ni1 N1B 92.2(8) 5_565 5_565 ?
O1 Ni1 N1B 170.8(7) . 5_565 ?
N2A Ni1 N1B 101.1(8) . 5_565 ?
N2B Ni1 N1B 76.7(11) . 5_565 ?
O2B Ni1 N1B 91.1(8) . 5_565 ?
O3 Ni1 N1B 87.3(8) . 5_565 ?
C1 O1 Ni1 126.7(6) . 5_565 ?
C1 O1 Ni1 128.4(6) . . ?
Ni1 O1 Ni1 99.5(3) 5_565 . ?
O1 C1 C2 126.2(12) . . ?
O1 C1 C6 120.2(8) . . ?
C2 C1 C6 113.6(11) . . ?
C15 C2 C1 121.8(14) . . ?
C15 C2 C3 111.0(11) . . ?
C1 C2 C3 126.9(13) . . ?
C4 C3 C2 119.3(11) . . ?
C3 C4 C5 117.0(9) . . ?
C3 C4 C7A 126(5) . . ?
C5 C4 C7A 116(5) . . ?
C3 C4 C7B 119(7) . . ?
C5 C4 C7B 124(7) . . ?
C7A C4 C7B 14(6) . . ?
C6 C5 C4 121.3(12) . . ?
C1 C6 C5 121.8(10) . . ?
C1 C6 C8 120.7(9) . . ?
C5 C6 C8 117.5(12) . . ?
N1B C8 C6 128.1(15) . . ?
N1B C8 N1A 19.0(14) . . ?
C6 C8 N1A 109.7(11) . . ?
C10A C9A N1A 118.4(17) . . ?
C9A N1A C11A 111.4(16) . . ?
C9A N1A C8 103.3(13) . . ?
C11A N1A C8 108.6(16) . . ?
C9A N1A Ni1 113.8(15) . 5_565 ?
C11A N1A Ni1 107.2(12) . 5_565 ?
C8 N1A Ni1 112.5(11) . 5_565 ?
C12A C11A N1A 108.2(14) . . ?
C12A N2A C13A 111.4(14) 5_565 . ?
C12A N2A C14A 99.8(16) 5_565 . ?
C13A N2A C14A 110.1(17) . . ?
C12A N2A Ni1 99.5(14) 5_565 . ?
C13A N2A Ni1 117.7(12) . . ?
C14A N2A Ni1 116.1(11) . . ?
N2A C12A C11A 112.9(18) 5_565 . ?
C10B C9B N1B 122(2) . . ?
C8 N1B C11B 110(2) . . ?
C8 N1B C9B 111(2) . . ?
C11B N1B C9B 111(2) . . ?
C8 N1B Ni1 103.4(15) . 5_565 ?
C11B N1B Ni1 109.9(17) . 5_565 ?
C9B N1B Ni1 111.2(19) . 5_565 ?
N1B C11B C12B 109.1(19) . . ?
C14B N2B C12B 108(2) . 5_565 ?
C14B N2B C13B 113(3) . . ?
C12B N2B C13B 106(2) 5_565 . ?
C14B N2B Ni1 109.0(17) . . ?
C12B N2B Ni1 111.3(19) 5_565 . ?
C13B N2B Ni1 109.8(15) . . ?
C11B C12B N2B 112(2) . 5_565 ?
C2 C15 O2A 131.1(13) . . ?
C2 C15 O2B 137.7(14) . . ?
O2A C15 O2B 22.2(6) . . ?
C15 O2A Ni1 117.7(10) . . ?
C15 O2B Ni1 109.9(11) . . ?
O7A Cl1 O5B 153.6(17) . . ?
O7A Cl1 O6 101.4(13) . . ?
O5B Cl1 O6 95.4(15) . . ?
O7A Cl1 O5A 115.1(13) . . ?
O5B Cl1 O5A 53.8(14) . . ?
O6 Cl1 O5A 142.8(10) . . ?
O7A Cl1 O4B 39.6(11) . . ?
O5B Cl1 O4B 142.4(18) . . ?
O6 Cl1 O4B 117.9(12) . . ?
O5A Cl1 O4B 88.7(13) . . ?
O7A Cl1 O7B 64.2(13) . . ?
O5B Cl1 O7B 93.0(16) . . ?
O6 Cl1 O7B 100.3(9) . . ?
O5A Cl1 O7B 101.4(10) . . ?
O4B Cl1 O7B 97.3(12) . . ?
O7A Cl1 O4A 99.4(15) . . ?
O5B Cl1 O4A 103.8(17) . . ?
O6 Cl1 O4A 78.7(11) . . ?
O5A Cl1 O4A 88.5(13) . . ?
O4B Cl1 O4A 69.1(12) . . ?
O7B Cl1 O4A 163.2(11) . . ?
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 N1A 1.88(2) 5_565 ?
Ni1 O2A 1.975(15) . ?
Ni1 O1 2.017(5) 5_565 ?
Ni1 O1 2.029(7) . ?
Ni1 N2A 2.100(15) . ?
Ni1 N2B 2.10(2) . ?
Ni1 O2B 2.12(2) . ?
Ni1 O3 2.192(13) . ?
Ni1 N1B 2.32(3) 5_565 ?
O1 C1 1.321(11) . ?
O1 Ni1 2.017(5) 5_565 ?
C1 C2 1.366(14) . ?
C1 C6 1.376(14) . ?
C2 C15 1.245(15) . ?
C2 C3 1.404(17) . ?
C3 C4 1.304(16) . ?
C4 C5 1.453(16) . ?
C4 C7A 1.5400(11) . ?
C4 C7B 1.5400(11) . ?
C5 C6 1.380(14) . ?
C6 C8 1.506(15) . ?
C8 N1B 1.36(3) . ?
C8 N1A 1.67(2) . ?
C9A C10A 1.43(3) . ?
C9A N1A 1.50(3) . ?
N1A C11A 1.53(3) . ?
N1A Ni1 1.88(2) 5_565 ?
C11A C12A 1.52(3) . ?
N2A C12A 1.41(3) 5_565 ?
N2A C13A 1.46(2) . ?
N2A C14A 1.53(3) . ?
C12A N2A 1.41(3) 5_565 ?
C9B C10B 1.29(4) . ?
C9B N1B 1.61(4) . ?
N1B C11B 1.45(3) . ?
N1B Ni1 2.32(3) 5_565 ?
C11B C12B 1.47(3) . ?
N2B C14B 1.38(4) . ?
N2B C12B 1.47(4) 5_565 ?
N2B C13B 1.48(3) . ?
C12B N2B 1.47(4) 5_565 ?
C15 O2A 1.5394(11) . ?
C15 O2B 1.5397(11) . ?
Cl1 O7A 1.32(2) . ?
Cl1 O5B 1.33(3) . ?
Cl1 O6 1.336(13) . ?
Cl1 O5A 1.416(18) . ?
Cl1 O4B 1.47(2) . ?
Cl1 O7B 1.549(15) . ?
Cl1 O4A 1.66(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
N1A Ni1 O1 C1 165(5) 5_565 . . . ?
O2A Ni1 O1 C1 12.0(7) . . . . ?
O1 Ni1 O1 C1 -154.8(8) 5_565 . . . ?
N2A Ni1 O1 C1 105.8(8) . . . . ?
N2B Ni1 O1 C1 95.6(9) . . . . ?
O2B Ni1 O1 C1 -3.7(8) . . . . ?
O3 Ni1 O1 C1 -67.8(7) . . . . ?
N1B Ni1 O1 C1 -118(5) 5_565 . . . ?
N1A Ni1 O1 Ni1 -40(5) 5_565 . . 5_565 ?
O2A Ni1 O1 Ni1 166.8(4) . . . 5_565 ?
O1 Ni1 O1 Ni1 0.0 5_565 . . 5_565 ?
N2A Ni1 O1 Ni1 -99.4(5) . . . 5_565 ?
N2B Ni1 O1 Ni1 -109.5(7) . . . 5_565 ?
O2B Ni1 O1 Ni1 151.1(5) . . . 5_565 ?
O3 Ni1 O1 Ni1 87.0(4) . . . 5_565 ?
N1B Ni1 O1 Ni1 37(5) 5_565 . . 5_565 ?
Ni1 O1 C1 C2 -143.3(8) 5_565 . . . ?
Ni1 O1 C1 C2 5.2(13) . . . . ?
Ni1 O1 C1 C6 35.1(11) 5_565 . . . ?
Ni1 O1 C1 C6 -176.5(6) . . . . ?
O1 C1 C2 C15 -13.0(17) . . . . ?
C6 C1 C2 C15 168.6(11) . . . . ?
O1 C1 C2 C3 174.7(9) . . . . ?
C6 C1 C2 C3 -3.7(15) . . . . ?
C15 C2 C3 C4 -170.9(11) . . . . ?
C1 C2 C3 C4 2.2(17) . . . . ?
C2 C3 C4 C5 -1.3(15) . . . . ?
C2 C3 C4 C7A -170(4) . . . . ?
C2 C3 C4 C7B 175(6) . . . . ?
C3 C4 C5 C6 2.5(15) . . . . ?
C7A C4 C5 C6 173(5) . . . . ?
C7B C4 C5 C6 -174(6) . . . . ?
O1 C1 C6 C5 -173.8(8) . . . . ?
C2 C1 C6 C5 4.7(13) . . . . ?
O1 C1 C6 C8 5.8(13) . . . . ?
C2 C1 C6 C8 -175.7(9) . . . . ?
C4 C5 C6 C1 -4.5(14) . . . . ?
C4 C5 C6 C8 175.9(9) . . . . ?
C1 C6 C8 N1B -62(2) . . . . ?
C5 C6 C8 N1B 118(2) . . . . ?
C1 C6 C8 N1A -56.0(14) . . . . ?
C5 C6 C8 N1A 123.6(11) . . . . ?
C10A C9A N1A C11A -59(2) . . . . ?
C10A C9A N1A C8 57(2) . . . . ?
C10A C9A N1A Ni1 179.4(18) . . . 5_565 ?
N1B C8 N1A C9A -7(5) . . . . ?
C6 C8 N1A C9A -173.2(13) . . . . ?
N1B C8 N1A C11A 112(6) . . . . ?
C6 C8 N1A C11A -54.8(16) . . . . ?
N1B C8 N1A Ni1 -130(7) . . . 5_565 ?
C6 C8 N1A Ni1 63.6(15) . . . 5_565 ?
C9A N1A C11A C12A -94.3(19) . . . . ?
C8 N1A C11A C12A 152.6(14) . . . . ?
Ni1 N1A C11A C12A 30.8(18) 5_565 . . . ?
N1A Ni1 N2A C12A 19.9(13) 5_565 . . 5_565 ?
O2A Ni1 N2A C12A -77.9(11) . . . 5_565 ?
O1 Ni1 N2A C12A 113.9(11) 5_565 . . 5_565 ?
O1 Ni1 N2A C12A -166.4(11) . . . 5_565 ?
N2B Ni1 N2A C12A -7(2) . . . 5_565 ?
O2B Ni1 N2A C12A -75.2(11) . . . 5_565 ?
O3 Ni1 N2A C12A -127(3) . . . 5_565 ?
N1B Ni1 N2A C12A 20.0(13) 5_565 . . 5_565 ?
N1A Ni1 N2A C13A -100.5(16) 5_565 . . . ?
O2A Ni1 N2A C13A 161.7(15) . . . . ?
O1 Ni1 N2A C13A -6.5(16) 5_565 . . . ?
O1 Ni1 N2A C13A 73.2(15) . . . . ?
N2B Ni1 N2A C13A -128(3) . . . . ?
O2B Ni1 N2A C13A 164.4(14) . . . . ?
O3 Ni1 N2A C13A 113(3) . . . . ?
N1B Ni1 N2A C13A -100.4(17) 5_565 . . . ?
N1A Ni1 N2A C14A 125.9(17) 5_565 . . . ?
O2A Ni1 N2A C14A 28.1(16) . . . . ?
O1 Ni1 N2A C14A -140.1(15) 5_565 . . . ?
O1 Ni1 N2A C14A -60.5(15) . . . . ?
N2B Ni1 N2A C14A 99(3) . . . . ?
O2B Ni1 N2A C14A 30.8(17) . . . . ?
O3 Ni1 N2A C14A -21(5) . . . . ?
N1B Ni1 N2A C14A 126.0(17) 5_565 . . . ?
N1A C11A C12A N2A -53(2) . . . 5_565 ?
C6 C8 N1B C11B -65(3) . . . . ?
N1A C8 N1B C11B -81(6) . . . . ?
C6 C8 N1B C9B 171.7(16) . . . . ?
N1A C8 N1B C9B 155(7) . . . . ?
C6 C8 N1B Ni1 52(2) . . . 5_565 ?
N1A C8 N1B Ni1 36(5) . . . 5_565 ?
C10B C9B N1B C8 -60(4) . . . . ?
C10B C9B N1B C11B 177(3) . . . . ?
C10B C9B N1B Ni1 55(3) . . . 5_565 ?
C8 N1B C11B C12B 142(2) . . . . ?
C9B N1B C11B C12B -94(3) . . . . ?
Ni1 N1B C11B C12B 29(3) 5_565 . . . ?
N1A Ni1 N2B C14B 144(2) 5_565 . . . ?
O2A Ni1 N2B C14B 43(2) . . . . ?
O1 Ni1 N2B C14B -132(2) 5_565 . . . ?
O1 Ni1 N2B C14B -44(2) . . . . ?
N2A Ni1 N2B C14B -66(3) . . . . ?
O2B Ni1 N2B C14B 52(2) . . . . ?
O3 Ni1 N2B C14B 92(3) . . . . ?
N1B Ni1 N2B C14B 141(2) 5_565 . . . ?
N1A Ni1 N2B C12B 24.6(16) 5_565 . . 5_565 ?
O2A Ni1 N2B C12B -76.3(16) . . . 5_565 ?
O1 Ni1 N2B C12B 109.2(15) 5_565 . . 5_565 ?
O1 Ni1 N2B C12B -163.0(14) . . . 5_565 ?
N2A Ni1 N2B C12B 175(3) . . . 5_565 ?
O2B Ni1 N2B C12B -67.1(16) . . . 5_565 ?
O3 Ni1 N2B C12B -27(3) . . . 5_565 ?
N1B Ni1 N2B C12B 22.2(17) 5_565 . . 5_565 ?
N1A Ni1 N2B C13B -92(2) 5_565 . . . ?
O2A Ni1 N2B C13B 167(2) . . . . ?
O1 Ni1 N2B C13B -7(2) 5_565 . . . ?
O1 Ni1 N2B C13B 80(2) . . . . ?
N2A Ni1 N2B C13B 58(2) . . . . ?
O2B Ni1 N2B C13B 176.2(19) . . . . ?
O3 Ni1 N2B C13B -144.0(17) . . . . ?
N1B Ni1 N2B C13B -95(2) 5_565 . . . ?
N1B C11B C12B N2B -50(3) . . . 5_565 ?
C1 C2 C15 O2A -5(2) . . . . ?
C3 C2 C15 O2A 168.8(11) . . . . ?
C1 C2 C15 O2B 25(2) . . . . ?
C3 C2 C15 O2B -161.2(14) . . . . ?
C2 C15 O2A Ni1 26.2(18) . . . . ?
O2B C15 O2A Ni1 -91(3) . . . . ?
N1A Ni1 O2A C15 160.4(10) 5_565 . . . ?
O1 Ni1 O2A C15 28(2) 5_565 . . . ?
O1 Ni1 O2A C15 -22.9(9) . . . . ?
N2A Ni1 O2A C15 -108.4(10) . . . . ?
N2B Ni1 O2A C15 -134.2(13) . . . . ?
O2B Ni1 O2A C15 80.7(17) . . . . ?
O3 Ni1 O2A C15 64.0(9) . . . . ?
N1B Ni1 O2A C15 150.0(11) 5_565 . . . ?
C2 C15 O2B Ni1 -23(2) . . . . ?
O2A C15 O2B Ni1 61(3) . . . . ?
N1A Ni1 O2B C15 -170.2(11) 5_565 . . . ?
O2A Ni1 O2B C15 -68.3(13) . . . . ?
O1 Ni1 O2B C15 83.6(12) 5_565 . . . ?
O1 Ni1 O2B C15 8.3(10) . . . . ?
N2A Ni1 O2B C15 -77.9(11) . . . . ?
N2B Ni1 O2B C15 -103.3(13) . . . . ?
O3 Ni1 O2B C15 93.5(11) . . . . ?
N1B Ni1 O2B C15 180.0(12) 5_565 . . . ?
