#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/98/4319815.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_4319815
loop_
_publ_author_name
'En-Qing Gao'
'Jin-Kui Tang'
'Dai-Zheng Liao'
'Zong-Hui Jiang'
'Shi-Ping Yan'
'Geng-Lin Wang'
_publ_contact_author
;
 Dai-Zheng Liao
 Department of Chemistry, Nankai University, Tianjin 300071,China
;
_publ_contact_author_email       ' coord@sun.nankai.edu.cn '
_publ_section_title
;
 Oxamato-Bridged Trinuclear NiIICuIINiII Complexes with Irregular Spin
 State Structures and a Binuclear NiIICuII Complex with an Unusual
 Supramolecular Structure: Crystal Structure and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3134
_journal_page_last               3140
_journal_paper_doi               10.1021/ic001023h
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C37 H51 Cl2 Cu N10 Ni2 O16.5'
_chemical_formula_weight         1151.74
_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                101.071(3)
_cell_angle_beta                 103.473(3)
_cell_angle_gamma                114.277(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7769(18)
_cell_length_b                   13.955(2)
_cell_length_c                   18.041(3)
_cell_measurement_reflns_used    2434
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      2.58
_cell_volume                     2486.0(7)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ω
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10327
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        2.6
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  0.9353
_exptl_absorpt_correction_T_min  0.8224
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    refinement
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         8671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0629
_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)+(0.0950P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                4214
_reflns_number_total             8671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001023h_2.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C37 H51 Cl2 Cu N10 Ni2 O16.50'
_cod_database_code               4319815
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.20313(8) 0.98838(7) 0.23458(5) 0.0489(3) Uani 1 1 d . . .
Ni1 Ni 0.40255(8) 0.74140(7) 0.11717(5) 0.0517(3) Uani 1 1 d . . .
Ni2 Ni -0.00896(10) 1.21359(8) 0.36544(5) 0.0602(3) Uani 1 1 d . . .
O1 O 0.3613(4) 0.9675(4) 0.2701(3) 0.0525(11) Uani 1 1 d . . .
O2 O 0.2457(5) 1.0921(4) 0.3398(2) 0.0589(12) Uani 1 1 d . . .
O3 O 0.4380(4) 0.8556(4) 0.2238(2) 0.0527(12) Uani 1 1 d . . .
O4 O 0.2484(4) 0.7781(4) 0.0768(3) 0.0567(12) Uani 1 1 d . . .
O5 O 0.1623(5) 1.1929(4) 0.3963(3) 0.0682(14) Uani 1 1 d . . .
O6 O -0.0460(5) 1.1078(4) 0.2552(2) 0.0572(12) Uani 1 1 d . . .
N1 N 0.1684(5) 0.8899(4) 0.1310(3) 0.0461(13) Uani 1 1 d . . .
N2 N 0.0433(5) 1.0018(5) 0.2036(3) 0.0473(13) Uani 1 1 d . . .
N3 N 0.5302(6) 0.8658(5) 0.0829(4) 0.0583(15) Uani 1 1 d . . .
N4 N 0.3662(8) 0.6505(7) 0.0014(4) 0.095(2) Uani 1 1 d . . .
H4C H 0.4304 0.6302 0.0148 0.114 Uiso 1 1 calc R . .
N5 N 0.2783(6) 0.6085(5) 0.1465(4) 0.0770(19) Uani 1 1 d . . .
H5C H 0.2258 0.6309 0.1663 0.092 Uiso 1 1 calc R . .
N6 N 0.5416(6) 0.6994(5) 0.1756(3) 0.0579(15) Uani 1 1 d . . .
N7 N -0.1131(7) 1.0838(5) 0.4038(4) 0.0638(16) Uani 1 1 d . . .
N8 N 0.0320(7) 1.2994(6) 0.4851(4) 0.0788(19) Uani 1 1 d . . .
H8C H -0.0399 1.3090 0.4851 0.095 Uiso 1 1 calc R . .
N9 N 0.0959(6) 1.3527(5) 0.3319(4) 0.0709(18) Uani 1 1 d . . .
H9C H 0.1425 1.3327 0.3043 0.085 Uiso 1 1 calc R . .
N10 N -0.1668(6) 1.2449(5) 0.3206(4) 0.0625(16) Uani 1 1 d . . .
C1 C 0.3575(6) 0.8936(5) 0.2159(4) 0.0454(16) Uani 1 1 d . . .
C2 C 0.2490(6) 0.8484(5) 0.1333(4) 0.0453(15) Uani 1 1 d . . .
C3 C 0.0543(7) 0.8531(7) 0.0578(4) 0.059(2) Uani 1 1 d . . .
H3B H 0.113(6) 0.919(6) 0.022(4) 0.071 Uiso 1 1 d . . .
C4 C -0.0708(7) 0.8413(7) 0.0763(5) 0.075(2) Uani 1 1 d . . .
H4A H -0.0901 0.7918 0.1081 0.090 Uiso 1 1 calc R . .
H4B H -0.1454 0.8073 0.0260 0.090 Uiso 1 1 calc R . .
C5 C -0.0578(6) 0.9528(6) 0.1222(4) 0.0547(18) Uani 1 1 d . . .
H5A H -0.0335 1.0042 0.0923 0.066 Uiso 1 1 calc R . .
H5B H -0.1429 0.9409 0.1264 0.066 Uiso 1 1 calc R . .
C6 C 0.0395(7) 1.0739(6) 0.2587(4) 0.0506(17) Uani 1 1 d . . .
C7 C 0.1578(8) 1.1238(6) 0.3386(4) 0.0571(19) Uani 1 1 d . . .
C8 C 0.4231(15) 0.7175(11) -0.0416(6) 0.154(5) Uani 1 1 d . . .
H8A H 0.3522 0.7168 -0.0823 0.184 Uiso 1 1 calc R . .
H8B H 0.4656 0.6842 -0.0696 0.184 Uiso 1 1 calc R . .
C9 C 0.2616(14) 0.5443(12) -0.0390(8) 0.148(5) Uani 1 1 d . . .
H9A H 0.2920 0.5034 -0.0717 0.178 Uiso 1 1 calc R . .
H9B H 0.1919 0.5502 -0.0757 0.178 Uiso 1 1 calc R . .
C10 C 0.203(2) 0.4790(12) 0.0071(12) 0.216(9) Uani 1 1 d . . .
H10A H 0.1137 0.4266 -0.0299 0.260 Uiso 1 1 calc R . .
H10B H 0.2490 0.4354 0.0130 0.260 Uiso 1 1 calc R . .
C11 C 0.1871(13) 0.5038(11) 0.0792(10) 0.178(7) Uani 1 1 d . . .
H11A H 0.1834 0.4442 0.1004 0.214 Uiso 1 1 calc R . .
H11B H 0.0995 0.4984 0.0674 0.214 Uiso 1 1 calc R . .
C12 C 0.3575(8) 0.5909(8) 0.2128(5) 0.083(3) Uani 1 1 d . . .
H12A H 0.3156 0.5126 0.2075 0.099 Uiso 1 1 calc R . .
H12B H 0.3597 0.6318 0.2636 0.099 Uiso 1 1 calc R . .
C13 C 0.5218(9) 0.8345(9) 0.0052(5) 0.083(3) Uani 1 1 d . . .
C14 C 0.5990(12) 0.9123(13) -0.0254(6) 0.106(4) Uani 1 1 d . . .
H14A H 0.5960 0.8894 -0.0781 0.127 Uiso 1 1 calc R . .
C15 C 0.6769(11) 1.0191(12) 0.0201(8) 0.102(4) Uani 1 1 d . . .
H15A H 0.7238 1.0710 -0.0016 0.123 Uiso 1 1 calc R . .
C16 C 0.6865(8) 1.0502(9) 0.0967(7) 0.091(3) Uani 1 1 d . . .
H16A H 0.7430 1.1236 0.1293 0.109 Uiso 1 1 calc R . .
C17 C 0.6123(8) 0.9734(7) 0.1281(5) 0.068(2) Uani 1 1 d . . .
H17A H 0.6195 0.9966 0.1816 0.081 Uiso 1 1 calc R . .
C18 C 0.4967(7) 0.6276(6) 0.2140(4) 0.0588(19) Uani 1 1 d . . .
C19 C 0.5760(9) 0.5905(7) 0.2561(5) 0.077(2) Uani 1 1 d . . .
H19A H 0.5423 0.5395 0.2821 0.093 Uiso 1 1 calc R . .
C20 C 0.7050(9) 0.6308(8) 0.2586(5) 0.085(3) Uani 1 1 d . . .
H20A H 0.7614 0.6098 0.2882 0.102 Uiso 1 1 calc R . .
C21 C 0.7503(8) 0.7027(8) 0.2166(5) 0.084(3) Uani 1 1 d . . .
H21A H 0.8360 0.7284 0.2154 0.101 Uiso 1 1 calc R . .
C22 C 0.6654(8) 0.7352(7) 0.1766(5) 0.074(2) Uani 1 1 d . . .
H22A H 0.6962 0.7846 0.1490 0.089 Uiso 1 1 calc R . .
C23 C 0.0305(9) 1.2241(8) 0.5295(5) 0.085(3) Uani 1 1 d . . .
H23A H 0.0190 1.2496 0.5799 0.102 Uiso 1 1 calc R . .
H23B H 0.1152 1.2242 0.5424 0.102 Uiso 1 1 calc R . .
C24 C 0.1480(10) 1.4117(8) 0.5219(5) 0.098(3) Uani 1 1 d . . .
H24A H 0.2287 1.4052 0.5332 0.118 Uiso 1 1 calc R . .
H24B H 0.1457 1.4478 0.5728 0.118 Uiso 1 1 calc R . .
C25 C 0.1520(11) 1.4830(8) 0.4691(6) 0.116(4) Uani 1 1 d . . .
H25A H 0.2133 1.5598 0.5017 0.139 Uiso 1 1 calc R . .
H25B H 0.0645 1.4767 0.4490 0.139 Uiso 1 1 calc R . .
C26 C 0.1938(9) 1.4546(8) 0.3969(6) 0.097(3) Uani 1 1 d . . .
H26A H 0.2152 1.5157 0.3752 0.116 Uiso 1 1 calc R . .
H26B H 0.2743 1.4493 0.4161 0.116 Uiso 1 1 calc R . .
C27 C -0.0009(8) 1.3646(7) 0.2735(5) 0.083(3) Uani 1 1 d . . .
H27A H -0.0138 1.3233 0.2198 0.099 Uiso 1 1 calc R . .
H27B H 0.0338 1.4424 0.2775 0.099 Uiso 1 1 calc R . .
C28 C -0.0775(9) 1.1091(7) 0.4838(4) 0.069(2) Uani 1 1 d . . .
C29 C -0.1466(11) 1.0333(9) 0.5191(5) 0.097(3) Uani 1 1 d . . .
H29A H -0.1240 1.0535 0.5748 0.117 Uiso 1 1 calc R . .
C30 C -0.2455(11) 0.9314(9) 0.4722(6) 0.102(3) Uani 1 1 d . . .
H30A H -0.2904 0.8805 0.4952 0.122 Uiso 1 1 calc R . .
C31 C -0.2796(11) 0.9032(8) 0.3895(6) 0.105(3) Uani 1 1 d . . .
H31A H -0.3463 0.8328 0.3558 0.126 Uiso 1 1 calc R . .
C32 C -0.2104(9) 0.9842(7) 0.3578(5) 0.079(2) Uani 1 1 d . . .
H32A H -0.2341 0.9668 0.3022 0.095 Uiso 1 1 calc R . .
C33 C -0.1341(8) 1.3238(6) 0.2856(5) 0.063(2) Uani 1 1 d . . .
C34 C -0.2220(10) 1.3641(7) 0.2586(5) 0.082(3) Uani 1 1 d . . .
H34A H -0.1981 1.4194 0.2348 0.098 Uiso 1 1 calc R . .
C35 C -0.3438(10) 1.3207(8) 0.2679(6) 0.090(3) Uani 1 1 d . . .
H35A H -0.4029 1.3468 0.2506 0.108 Uiso 1 1 calc R . .
C36 C -0.3783(8) 1.2378(8) 0.3032(5) 0.084(3) Uani 1 1 d . . .
H36A H -0.4610 1.2060 0.3088 0.101 Uiso 1 1 calc R . .
C37 C -0.2848(8) 1.2037(7) 0.3298(5) 0.073(2) Uani 1 1 d . . .
H37A H -0.3056 1.1500 0.3552 0.088 Uiso 1 1 calc R . .
Cl2 Cl 0.0828(2) 0.6897(2) 0.27293(15) 0.0802(6) Uani 1 1 d . . .
O11 O 0.2132(7) 0.7086(7) 0.3073(4) 0.128(3) Uani 1 1 d . . .
O12 O 0.0012(9) 0.6255(7) 0.3069(7) 0.174(4) Uani 1 1 d . . .
O13 O 0.0817(6) 0.7937(5) 0.2872(4) 0.109(2) Uani 1 1 d . . .
O14 O 0.0380(10) 0.6338(9) 0.1905(5) 0.191(4) Uani 1 1 d . . .
O17 O 0.2495(14) 0.7488(10) 0.4866(6) 0.248(6) Uani 1 1 d . . .
O16 O 0.5086(11) 1.0498(12) 0.4357(5) 0.254(6) Uani 1 1 d . . .
O15 O 0.452(2) 1.3252(19) 0.5060(16) 0.33(2) Uani 0.50 1 d P . .
H3A H 0.059(8) 0.788(8) 0.026(5) 0.11(3) Uiso 1 1 d . . .
O8 O 0.3029(8) 1.1728(6) 0.1785(5) 0.144(3) Uani 1 1 d . . .
Cl1 Cl 0.2819(2) 1.26613(18) 0.17777(14) 0.0763(6) Uani 1 1 d . . .
O7 O 0.3158(10) 1.3244(7) 0.2577(4) 0.158(3) Uani 1 1 d . . .
O9 O 0.3664(7) 1.3334(5) 0.1434(4) 0.114(2) Uani 1 1 d . . .
O10 O 0.1485(7) 1.2388(8) 0.1402(6) 0.163(3) 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'
Cu Cu 0.3201 1.2651 '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 Cu1 N1 96.6(2) . . ?
N2 Cu1 O2 85.0(2) . . ?
N1 Cu1 O2 177.7(2) . . ?
N2 Cu1 O1 176.1(2) . . ?
N1 Cu1 O1 84.30(19) . . ?
O2 Cu1 O1 94.27(18) . . ?
N4 Ni1 O3 169.1(3) . . ?
N4 Ni1 N3 80.0(3) . . ?
O3 Ni1 N3 91.9(2) . . ?
N4 Ni1 N6 96.4(3) . . ?
O3 Ni1 N6 91.83(19) . . ?
N3 Ni1 N6 97.5(2) . . ?
N4 Ni1 N5 96.5(3) . . ?
O3 Ni1 N5 91.9(2) . . ?
N3 Ni1 N5 175.7(2) . . ?
N6 Ni1 N5 80.3(2) . . ?
N4 Ni1 O4 91.8(3) . . ?
O3 Ni1 O4 81.02(16) . . ?
N3 Ni1 O4 91.47(19) . . ?
N6 Ni1 O4 168.7(2) . . ?
N5 Ni1 O4 91.2(2) . . ?
O6 Ni2 N7 93.1(2) . . ?
O6 Ni2 N8 169.9(2) . . ?
N7 Ni2 N8 79.0(3) . . ?
O6 Ni2 N10 93.7(2) . . ?
N7 Ni2 N10 96.6(2) . . ?
N8 Ni2 N10 93.4(2) . . ?
O6 Ni2 O5 81.44(17) . . ?
N7 Ni2 O5 91.9(2) . . ?
N8 Ni2 O5 92.5(2) . . ?
N10 Ni2 O5 170.5(2) . . ?
O6 Ni2 N9 90.3(2) . . ?
N7 Ni2 N9 176.4(2) . . ?
N8 Ni2 N9 97.8(3) . . ?
N10 Ni2 N9 81.9(2) . . ?
O5 Ni2 N9 89.8(2) . . ?
C1 O1 Cu1 110.6(4) . . ?
C7 O2 Cu1 111.2(4) . . ?
C1 O3 Ni1 112.4(4) . . ?
C2 O4 Ni1 110.9(4) . . ?
C7 O5 Ni2 110.5(4) . . ?
C6 O6 Ni2 111.7(4) . . ?
C2 N1 C3 121.3(6) . . ?
C2 N1 Cu1 113.3(4) . . ?
C3 N1 Cu1 125.0(4) . . ?
C6 N2 C5 119.5(5) . . ?
C6 N2 Cu1 113.6(4) . . ?
C5 N2 Cu1 126.1(4) . . ?
C17 N3 C13 117.8(7) . . ?
C17 N3 Ni1 127.1(5) . . ?
C13 N3 Ni1 115.0(6) . . ?
C9 N4 C8 120.0(10) . . ?
C9 N4 Ni1 123.6(8) . . ?
C8 N4 Ni1 112.4(7) . . ?
C12 N5 C11 111.8(8) . . ?
C12 N5 Ni1 109.7(5) . . ?
C11 N5 Ni1 116.5(7) . . ?
C22 N6 C18 118.7(6) . . ?
C22 N6 Ni1 126.9(5) . . ?
C18 N6 Ni1 114.4(4) . . ?
C32 N7 C28 119.0(7) . . ?
C32 N7 Ni2 126.8(5) . . ?
C28 N7 Ni2 114.1(6) . . ?
C23 N8 C24 115.0(7) . . ?
C23 N8 Ni2 106.5(5) . . ?
C24 N8 Ni2 117.4(5) . . ?
C27 N9 C26 114.7(7) . . ?
C27 N9 Ni2 107.7(5) . . ?
C26 N9 Ni2 116.8(5) . . ?
C37 N10 C33 119.4(7) . . ?
C37 N10 Ni2 127.9(5) . . ?
C33 N10 Ni2 112.4(5) . . ?
O1 C1 O3 124.9(6) . . ?
O1 C1 C2 117.7(5) . . ?
O3 C1 C2 117.4(6) . . ?
O4 C2 N1 128.3(6) . . ?
O4 C2 C1 118.3(5) . . ?
N1 C2 C1 113.3(6) . . ?
N1 C3 C4 112.5(6) . . ?
C3 C4 C5 113.5(6) . . ?
N2 C5 C4 111.4(5) . . ?
O6 C6 N2 129.1(6) . . ?
O6 C6 C7 117.7(6) . . ?
N2 C6 C7 113.2(6) . . ?
O5 C7 O2 125.0(7) . . ?
O5 C7 C6 118.3(6) . . ?
O2 C7 C6 116.7(6) . . ?
N4 C8 C13 116.7(9) . . ?
N4 C9 C10 118.5(12) . . ?
C11 C10 C9 133.8(14) . . ?
C10 C11 N5 124.1(12) . . ?
N5 C12 C18 112.0(6) . . ?
N3 C13 C14 120.0(10) . . ?
N3 C13 C8 114.4(9) . . ?
C14 C13 C8 125.5(10) . . ?
C15 C14 C13 120.9(10) . . ?
C16 C15 C14 119.3(11) . . ?
C15 C16 C17 120.2(11) . . ?
N3 C17 C16 121.7(8) . . ?
N6 C18 C19 122.1(7) . . ?
N6 C18 C12 117.1(6) . . ?
C19 C18 C12 120.8(7) . . ?
C20 C19 C18 118.6(8) . . ?
C19 C20 C21 119.2(7) . . ?
C22 C21 C20 118.4(7) . . ?
N6 C22 C21 123.0(8) . . ?
N8 C23 C28 112.1(7) . . ?
N8 C24 C25 112.8(8) . . ?
C24 C25 C26 115.2(9) . . ?
N9 C26 C25 115.6(8) . . ?
N9 C27 C33 112.9(6) . . ?
N7 C28 C29 120.9(8) . . ?
N7 C28 C23 114.5(7) . . ?
C29 C28 C23 124.4(8) . . ?
C30 C29 C28 119.9(8) . . ?
C29 C30 C31 119.4(9) . . ?
C30 C31 C32 117.9(9) . . ?
N7 C32 C31 122.7(8) . . ?
N10 C33 C34 121.0(7) . . ?
N10 C33 C27 117.4(6) . . ?
C34 C33 C27 121.6(7) . . ?
C35 C34 C33 119.2(8) . . ?
C34 C35 C36 119.7(8) . . ?
C35 C36 C37 117.8(8) . . ?
N10 C37 C36 122.9(8) . . ?
O12 Cl2 O14 109.3(7) . . ?
O12 Cl2 O11 110.3(5) . . ?
O14 Cl2 O11 108.3(5) . . ?
O12 Cl2 O13 108.6(4) . . ?
O14 Cl2 O13 111.0(6) . . ?
O11 Cl2 O13 109.4(5) . . ?
O7 Cl1 O10 105.6(6) . . ?
O7 Cl1 O9 109.7(5) . . ?
O10 Cl1 O9 111.5(5) . . ?
O7 Cl1 O8 105.7(5) . . ?
O10 Cl1 O8 114.4(6) . . ?
O9 Cl1 O8 109.5(4) . . ?
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
Cu1 N2 1.931(5) . ?
Cu1 N1 1.934(5) . ?
Cu1 O2 1.964(4) . ?
Cu1 O1 1.981(4) . ?
Ni1 N4 2.067(7) . ?
Ni1 O3 2.077(4) . ?
Ni1 N3 2.087(6) . ?
Ni1 N6 2.087(5) . ?
Ni1 N5 2.089(6) . ?
Ni1 O4 2.093(4) . ?
Ni2 O6 2.065(4) . ?
Ni2 N7 2.077(6) . ?
Ni2 N8 2.091(6) . ?
Ni2 N10 2.098(6) . ?
Ni2 O5 2.116(5) . ?
Ni2 N9 2.118(7) . ?
O1 C1 1.256(7) . ?
O2 C7 1.278(7) . ?
O3 C1 1.257(7) . ?
O4 C2 1.268(7) . ?
O5 C7 1.252(7) . ?
O6 C6 1.270(7) . ?
N1 C2 1.296(7) . ?
N1 C3 1.469(8) . ?
N2 C6 1.295(8) . ?
N2 C5 1.473(8) . ?
N3 C17 1.350(9) . ?
N3 C13 1.353(9) . ?
N4 C9 1.382(13) . ?
N4 C8 1.390(12) . ?
N5 C12 1.465(9) . ?
N5 C11 1.477(14) . ?
N6 C22 1.328(9) . ?
N6 C18 1.329(8) . ?
N7 C32 1.318(10) . ?
N7 C28 1.336(8) . ?
N8 C23 1.436(10) . ?
N8 C24 1.477(11) . ?
N9 C27 1.449(9) . ?
N9 C26 1.453(11) . ?
N10 C37 1.333(9) . ?
N10 C33 1.339(9) . ?
C1 C2 1.530(9) . ?
C3 C4 1.537(9) . ?
C4 C5 1.543(9) . ?
C6 C7 1.544(9) . ?
C8 C13 1.478(14) . ?
C9 C10 1.428(18) . ?
C10 C11 1.358(19) . ?
C12 C18 1.496(10) . ?
C13 C14 1.400(13) . ?
C14 C15 1.339(14) . ?
C15 C16 1.329(13) . ?
C16 C17 1.388(10) . ?
C18 C19 1.391(9) . ?
C19 C20 1.373(11) . ?
C20 C21 1.381(11) . ?
C21 C22 1.374(10) . ?
C23 C28 1.482(11) . ?
C24 C25 1.499(12) . ?
C25 C26 1.534(13) . ?
C27 C33 1.518(10) . ?
C28 C29 1.407(11) . ?
C29 C30 1.346(12) . ?
C30 C31 1.381(12) . ?
C31 C32 1.406(12) . ?
C33 C34 1.405(10) . ?
C34 C35 1.374(12) . ?
C35 C36 1.388(11) . ?
C36 C37 1.393(10) . ?
Cl2 O12 1.371(7) . ?
Cl2 O14 1.396(8) . ?
Cl2 O11 1.404(6) . ?
Cl2 O13 1.431(6) . ?
O8 Cl1 1.424(6) . ?
Cl1 O7 1.383(7) . ?
Cl1 O10 1.408(7) . ?
Cl1 O9 1.415(6) . ?
