#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:09:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179278 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/98/4319816.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_4319816
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            'C39 H78 Cl2 Cu N10 Ni2 O14'
_chemical_formula_weight         1162.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.376(4)
_cell_length_b                   10.7433(11)
_cell_length_c                   14.3949(14)
_cell_measurement_reflns_used    3543
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.03
_cell_measurement_theta_min      2.22
_cell_volume                     5470.9(10)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1041
_diffrn_reflns_av_sigmaI/netI    0.1273
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18723
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        4.7
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.8089
_exptl_absorpt_correction_T_min  0.7092
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         7773
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0623
_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)+(0.0680P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                3849
_reflns_number_total             7773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001023h_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        5470.8(10)
_cod_database_code               4319816
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'
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 0.11281(4) 0.84422(15) 0.07073(10) 0.0696(5) Uani 1 1 d . . .
Ni1 Ni 0.17388(4) 0.59867(13) 0.35366(9) 0.0537(4) Uani 1 1 d . . .
Ni2 Ni 0.05499(4) 1.08326(12) -0.21755(9) 0.0455(3) Uani 1 1 d . . .
O1 O 0.1079(3) 0.8403(8) 0.2061(5) 0.071(3) Uani 1 1 d . . .
O2 O 0.0739(2) 0.9692(7) 0.0481(5) 0.066(2) Uani 1 1 d . . .
N1 N 0.1504(3) 0.7212(8) 0.0898(5) 0.062(3) Uani 1 1 d . . .
N2 N 0.1242(3) 0.8609(9) -0.0588(6) 0.057(3) Uani 1 1 d . . .
O3 O 0.1318(2) 0.7391(7) 0.3278(4) 0.059(2) Uani 1 1 d . . .
O4 O 0.1777(2) 0.6093(6) 0.2109(5) 0.056(2) Uani 1 1 d . . .
N3 N 0.1271(3) 0.4713(9) 0.3650(7) 0.070(3) Uani 1 1 d . . .
H3N H 0.1067 0.5147 0.3446 0.084 Uiso 1 1 calc R . .
N4 N 0.2123(3) 0.4496(9) 0.3465(7) 0.066(3) Uani 1 1 d . . .
H4N H 0.2164 0.4207 0.4051 0.079 Uiso 1 1 calc R . .
N5 N 0.2233(3) 0.7123(10) 0.3600(7) 0.074(3) Uani 1 1 d . . .
H5N H 0.2261 0.7439 0.3017 0.089 Uiso 1 1 calc R . .
N6 N 0.1672(3) 0.6189(10) 0.4974(6) 0.064(3) Uani 1 1 d . . .
H6N H 0.1835 0.5647 0.5250 0.076 Uiso 1 1 calc R . .
O5 O 0.0471(2) 1.0572(8) -0.0731(5) 0.066(2) Uani 1 1 d . . .
O6 O 0.10153(18) 0.9744(7) -0.1848(4) 0.0521(19) Uani 1 1 d . . .
N7 N 0.0904(2) 1.2461(8) -0.2087(6) 0.054(2) Uani 1 1 d . . .
H7N H 0.1120 1.2190 -0.1806 0.065 Uiso 1 1 calc R . .
N8 N 0.0073(2) 1.1951(8) -0.2204(6) 0.054(2) Uani 1 1 d . . .
H8N H 0.0037 1.2211 -0.2799 0.065 Uiso 1 1 calc R . .
N9 N 0.0164(2) 0.9309(8) -0.2428(6) 0.049(2) Uani 1 1 d . . .
H9N H 0.0148 0.8882 -0.1883 0.058 Uiso 1 1 calc R . .
N10 N 0.0721(3) 1.0819(8) -0.3582(6) 0.053(2) Uani 1 1 d . . .
H10N H 0.0546 1.1273 -0.3899 0.063 Uiso 1 1 calc R . .
C1 C 0.1287(3) 0.7621(11) 0.2439(8) 0.056(3) Uani 1 1 d . . .
C2 C 0.1545(3) 0.6884(10) 0.1773(7) 0.052(3) Uani 1 1 d . . .
C6 C 0.1011(3) 0.9374(10) -0.1007(7) 0.052(3) Uani 1 1 d . . .
C7 C 0.0716(3) 0.9929(11) -0.0377(7) 0.053(3) Uani 1 1 d . . .
C3 C 0.1733(4) 0.6580(12) 0.0195(7) 0.078(4) Uani 1 1 d . . .
H3A H 0.1970 0.6309 0.0470 0.094 Uiso 1 1 calc R . .
H3B H 0.1600 0.5848 -0.0026 0.094 Uiso 1 1 calc R . .
C4 C 0.1810(4) 0.7397(16) -0.0574(9) 0.113(6) Uani 1 1 d . . .
H4A H 0.1970 0.6929 -0.0994 0.136 Uiso 1 1 calc R . .
H4B H 0.1966 0.8062 -0.0326 0.136 Uiso 1 1 calc R . .
C5 C 0.1531(3) 0.7995(11) -0.1150(7) 0.065(3) Uani 1 1 d . . .
H5A H 0.1413 0.7379 -0.1547 0.078 Uiso 1 1 calc R . .
H5B H 0.1654 0.8605 -0.1544 0.078 Uiso 1 1 calc R . .
C8 C 0.1271(4) 0.3524(14) 0.3091(10) 0.087(4) Uani 1 1 d . . .
C9 C 0.1638(4) 0.2872(12) 0.3210(10) 0.085(4) Uani 1 1 d . . .
H9A H 0.1616 0.2070 0.2905 0.102 Uiso 1 1 calc R . .
H9B H 0.1668 0.2706 0.3869 0.102 Uiso 1 1 calc R . .
C10 C 0.1994(4) 0.3453(13) 0.2880(10) 0.084(4) Uani 1 1 d . . .
H10A H 0.1940 0.3804 0.2266 0.100 Uiso 1 1 calc R . .
C11 C 0.2478(3) 0.5120(14) 0.3122(9) 0.081(4) Uani 1 1 d . . .
H11A H 0.2692 0.4559 0.3179 0.097 Uiso 1 1 calc R . .
H11B H 0.2451 0.5353 0.2475 0.097 Uiso 1 1 calc R . .
C12 C 0.2539(4) 0.6248(14) 0.3706(10) 0.083(4) Uani 1 1 d . . .
H12A H 0.2558 0.6004 0.4353 0.100 Uiso 1 1 calc R . .
H12B H 0.2774 0.6643 0.3530 0.100 Uiso 1 1 calc R . .
C13 C 0.2244(5) 0.8238(19) 0.4237(11) 0.116(7) Uani 1 1 d . . .
C14 C 0.2135(4) 0.7889(14) 0.5195(9) 0.088(4) Uani 1 1 d . . .
H14A H 0.2175 0.8612 0.5586 0.106 Uiso 1 1 calc R . .
H14B H 0.2310 0.7252 0.5403 0.106 Uiso 1 1 calc R . .
C15 C 0.1747(4) 0.7429(16) 0.5374(8) 0.087(4) Uani 1 1 d . . .
H15A H 0.1572 0.8014 0.5076 0.105 Uiso 1 1 calc R . .
C16 C 0.1277(4) 0.5688(15) 0.5122(9) 0.082(4) Uani 1 1 d . . .
H16A H 0.1236 0.5577 0.5783 0.099 Uiso 1 1 calc R . .
H16B H 0.1097 0.6300 0.4903 0.099 Uiso 1 1 calc R . .
C17 C 0.1206(4) 0.4538(16) 0.4664(9) 0.093(5) Uani 1 1 d . . .
H17A H 0.0948 0.4277 0.4774 0.111 Uiso 1 1 calc R . .
H17B H 0.1374 0.3900 0.4902 0.111 Uiso 1 1 calc R . .
C18 C 0.0951(4) 0.2656(13) 0.3424(11) 0.121(6) Uani 1 1 d . . .
H18A H 0.0957 0.1895 0.3075 0.182 Uiso 1 1 calc R . .
H18B H 0.0711 0.3058 0.3333 0.182 Uiso 1 1 calc R . .
H18C H 0.0984 0.2475 0.4072 0.182 Uiso 1 1 calc R . .
C19 C 0.1185(4) 0.3821(13) 0.2070(10) 0.104(6) Uani 1 1 d . . .
H19A H 0.1187 0.3065 0.1714 0.157 Uiso 1 1 calc R . .
H19B H 0.1374 0.4379 0.1832 0.157 Uiso 1 1 calc R . .
H19C H 0.0941 0.4205 0.2024 0.157 Uiso 1 1 calc R . .
C20 C 0.2320(4) 0.2447(12) 0.2734(14) 0.132(6) Uani 1 1 d . . .
H20A H 0.2545 0.2853 0.2514 0.199 Uiso 1 1 calc R . .
H20B H 0.2239 0.1840 0.2286 0.199 Uiso 1 1 calc R . .
H20C H 0.2373 0.2041 0.3314 0.199 Uiso 1 1 calc R . .
C21 C 0.1675(5) 0.7501(16) 0.6432(9) 0.126(6) Uani 1 1 d . . .
H21A H 0.1720 0.8334 0.6645 0.189 Uiso 1 1 calc R . .
H21B H 0.1841 0.6937 0.6747 0.189 Uiso 1 1 calc R . .
H21C H 0.1417 0.7275 0.6560 0.189 Uiso 1 1 calc R . .
C22 C 0.1956(6) 0.9309(16) 0.3835(11) 0.149(8) Uani 1 1 d . . .
H22A H 0.1703 0.8986 0.3817 0.224 Uiso 1 1 calc R . .
H22B H 0.2033 0.9542 0.3219 0.224 Uiso 1 1 calc R . .
H22C H 0.1964 1.0026 0.4232 0.224 Uiso 1 1 calc R . .
C23 C 0.2672(5) 0.8810(17) 0.4253(11) 0.142(7) Uani 1 1 d . . .
H23A H 0.2844 0.8192 0.4481 0.212 Uiso 1 1 calc R . .
H23B H 0.2679 0.9526 0.4652 0.212 Uiso 1 1 calc R . .
H23C H 0.2744 0.9049 0.3635 0.212 Uiso 1 1 calc R . .
C24 C 0.0784(3) 1.3572(11) -0.1529(9) 0.065(3) Uani 1 1 d . . .
C25 C 0.0383(3) 1.3952(10) -0.1811(8) 0.067(4) Uani 1 1 d . . .
H25A H 0.0330 1.4752 -0.1526 0.080 Uiso 1 1 calc R . .
H25B H 0.0382 1.4079 -0.2478 0.080 Uiso 1 1 calc R . .
C26 C 0.0054(3) 1.3078(11) -0.1576(9) 0.064(3) Uani 1 1 d . . .
H26A H 0.0084 1.2799 -0.0932 0.077 Uiso 1 1 calc R . .
C27 C -0.0232(3) 1.1096(11) -0.1965(7) 0.062(3) Uani 1 1 d . . .
H27A H -0.0474 1.1498 -0.2072 0.074 Uiso 1 1 calc R . .
H27B H -0.0216 1.0879 -0.1313 0.074 Uiso 1 1 calc R . .
C28 C -0.0206(3) 0.9948(12) -0.2540(8) 0.069(4) Uani 1 1 d . . .
H28A H -0.0408 0.9383 -0.2364 0.083 Uiso 1 1 calc R . .
H28B H -0.0242 1.0165 -0.3188 0.083 Uiso 1 1 calc R . .
C29 C 0.0237(4) 0.8359(11) -0.3159(9) 0.072(4) Uani 1 1 d . . .
C30 C 0.0388(3) 0.8969(11) -0.4054(8) 0.066(3) Uani 1 1 d . . .
H30A H 0.0401 0.8322 -0.4523 0.079 Uiso 1 1 calc R . .
H30B H 0.0198 0.9559 -0.4259 0.079 Uiso 1 1 calc R . .
C31 C 0.0751(3) 0.9619(11) -0.4066(6) 0.053(3) Uani 1 1 d . . .
H31A H 0.0934 0.9106 -0.3727 0.063 Uiso 1 1 calc R . .
C32 C 0.1074(3) 1.1554(12) -0.3591(8) 0.072(4) Uani 1 1 d . . .
H32A H 0.1142 1.1757 -0.4226 0.086 Uiso 1 1 calc R . .
H32B H 0.1278 1.1071 -0.3321 0.086 Uiso 1 1 calc R . .
C33 C 0.1017(4) 1.2733(11) -0.3042(9) 0.077(4) Uani 1 1 d . . .
H33A H 0.1250 1.3207 -0.3038 0.092 Uiso 1 1 calc R . .
H33B H 0.0824 1.3236 -0.3338 0.092 Uiso 1 1 calc R . .
C34 C 0.1038(4) 1.4724(12) -0.1672(11) 0.103(5) Uani 1 1 d . . .
H34A H 0.1038 1.4954 -0.2316 0.155 Uiso 1 1 calc R . .
H34B H 0.1292 1.4532 -0.1482 0.155 Uiso 1 1 calc R . .
H34C H 0.0944 1.5403 -0.1306 0.155 Uiso 1 1 calc R . .
C35 C 0.0808(4) 1.3326(13) -0.0500(9) 0.093(4) Uani 1 1 d . . .
H35A H 0.1061 1.3087 -0.0340 0.140 Uiso 1 1 calc R . .
H35B H 0.0637 1.2667 -0.0338 0.140 Uiso 1 1 calc R . .
H35C H 0.0740 1.4067 -0.0165 0.140 Uiso 1 1 calc R . .
C36 C -0.0312(3) 1.3728(13) -0.1660(11) 0.112(6) Uani 1 1 d . . .
H36A H -0.0316 1.4429 -0.1246 0.168 Uiso 1 1 calc R . .
H36B H -0.0513 1.3167 -0.1500 0.168 Uiso 1 1 calc R . .
H36C H -0.0345 1.4010 -0.2287 0.168 Uiso 1 1 calc R . .
C37 C 0.0894(4) 0.9767(12) -0.5054(7) 0.082(4) Uani 1 1 d . . .
H37A H 0.0913 0.8963 -0.5342 0.122 Uiso 1 1 calc R . .
H37B H 0.1139 1.0155 -0.5046 0.122 Uiso 1 1 calc R . .
H37C H 0.0721 1.0276 -0.5400 0.122 Uiso 1 1 calc R . .
C38 C -0.0112(4) 0.7545(13) -0.3366(10) 0.104(5) Uani 1 1 d . . .
H38A H -0.0311 0.8057 -0.3611 0.157 Uiso 1 1 calc R . .
H38B H -0.0196 0.7154 -0.2803 0.157 Uiso 1 1 calc R . .
H38C H -0.0046 0.6918 -0.3813 0.157 Uiso 1 1 calc R . .
C39 C 0.0543(4) 0.7481(11) -0.2771(8) 0.086(4) Uani 1 1 d . . .
H39A H 0.0768 0.7949 -0.2639 0.129 Uiso 1 1 calc R . .
H39B H 0.0599 0.6849 -0.3222 0.129 Uiso 1 1 calc R . .
H39C H 0.0453 0.7098 -0.2211 0.129 Uiso 1 1 calc R . .
Cl1 Cl 0.00778(15) 0.6854(4) 0.0158(3) 0.1043(13) Uani 1 1 d D . .
Cl2 Cl 0.27714(16) 0.8405(7) 0.1177(4) 0.159(3) Uani 1 1 d D . .
O7 O 0.0083(6) 0.706(2) -0.0808(7) 0.304(12) Uani 1 1 d D . .
O8 O -0.0159(5) 0.7459(18) 0.0723(10) 0.263(10) Uani 1 1 d D . .
O9 O -0.0077(8) 0.5635(13) 0.0220(14) 0.319(15) Uani 1 1 d D . .
O10 O 0.0454(4) 0.6673(16) 0.0485(17) 0.260(10) Uani 1 1 d D . .
O11 O 0.2681(6) 0.922(2) 0.0445(15) 0.41(2) Uani 1 1 d D . .
O12 O 0.3050(4) 0.900(2) 0.1722(13) 0.308(13) Uani 1 1 d D . .
O13 O 0.2431(3) 0.8241(17) 0.1666(9) 0.240(9) Uani 1 1 d D . .
O14 O 0.2909(7) 0.727(2) 0.079(3) 0.59(4) Uani 1 1 d 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'
Ni Ni 0.3393 1.1124 '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'
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
N1 Cu1 N2 93.3(3) . . ?
N1 Cu1 O2 178.6(4) . . ?
N2 Cu1 O2 85.5(3) . . ?
N1 Cu1 O1 84.5(3) . . ?
N2 Cu1 O1 171.8(5) . . ?
O2 Cu1 O1 96.8(3) . . ?
O4 Ni1 N6 170.5(3) . . ?
O4 Ni1 N4 87.2(3) . . ?
N6 Ni1 N4 101.5(4) . . ?
O4 Ni1 N5 87.6(4) . . ?
N6 Ni1 N5 89.5(4) . . ?
N4 Ni1 N5 84.7(4) . . ?
O4 Ni1 O3 80.5(3) . . ?
N6 Ni1 O3 91.2(3) . . ?
N4 Ni1 O3 166.5(3) . . ?
N5 Ni1 O3 100.0(4) . . ?
O4 Ni1 N3 99.3(3) . . ?
N6 Ni1 N3 84.5(4) . . ?
N4 Ni1 N3 90.9(4) . . ?
N5 Ni1 N3 171.7(4) . . ?
O3 Ni1 N3 85.8(3) . . ?
N8 Ni2 O6 168.0(3) . . ?
N8 Ni2 N10 102.6(4) . . ?
O6 Ni2 N10 89.2(3) . . ?
N8 Ni2 O5 89.3(3) . . ?
O6 Ni2 O5 78.8(3) . . ?
N10 Ni2 O5 168.0(3) . . ?
N8 Ni2 N7 90.2(3) . . ?
O6 Ni2 N7 89.0(3) . . ?
N10 Ni2 N7 84.0(4) . . ?
O5 Ni2 N7 97.2(3) . . ?
N8 Ni2 N9 85.5(3) . . ?
O6 Ni2 N9 96.5(3) . . ?
N10 Ni2 N9 90.9(3) . . ?
O5 Ni2 N9 88.9(3) . . ?
N7 Ni2 N9 172.5(3) . . ?
C1 O1 Cu1 113.4(7) . . ?
C7 O2 Cu1 110.3(7) . . ?
C2 N1 C3 118.5(9) . . ?
C2 N1 Cu1 113.7(7) . . ?
C3 N1 Cu1 127.7(7) . . ?
C6 N2 C5 117.8(9) . . ?
C6 N2 Cu1 112.1(7) . . ?
C5 N2 Cu1 130.1(7) . . ?
C1 O3 Ni1 111.7(7) . . ?
C2 O4 Ni1 111.9(7) . . ?
C17 N3 C8 114.6(11) . . ?
C17 N3 Ni1 105.8(8) . . ?
C8 N3 Ni1 119.9(8) . . ?
C10 N4 C11 114.0(11) . . ?
C10 N4 Ni1 114.1(7) . . ?
C11 N4 Ni1 102.5(7) . . ?
C12 N5 C13 115.8(12) . . ?
C12 N5 Ni1 104.2(8) . . ?
C13 N5 Ni1 120.0(8) . . ?
C15 N6 C16 115.6(11) . . ?
C15 N6 Ni1 117.3(7) . . ?
C16 N6 Ni1 101.9(7) . . ?
C7 O5 Ni2 113.0(8) . . ?
C6 O6 Ni2 112.5(6) . . ?
C33 N7 C24 115.0(9) . . ?
C33 N7 Ni2 105.3(6) . . ?
C24 N7 Ni2 120.8(7) . . ?
C27 N8 C26 109.3(8) . . ?
C27 N8 Ni2 103.5(6) . . ?
C26 N8 Ni2 119.3(7) . . ?
C28 N9 C29 113.2(9) . . ?
C28 N9 Ni2 103.0(6) . . ?
C29 N9 Ni2 121.8(7) . . ?
C31 N10 C32 113.8(9) . . ?
C31 N10 Ni2 118.8(6) . . ?
C32 N10 Ni2 104.3(7) . . ?
O3 C1 O1 127.9(11) . . ?
O3 C1 C2 116.9(10) . . ?
O1 C1 C2 115.2(10) . . ?
O4 C2 N1 127.7(10) . . ?
O4 C2 C1 119.1(9) . . ?
N1 C2 C1 113.2(9) . . ?
O6 C6 N2 128.8(10) . . ?
O6 C6 C7 117.2(9) . . ?
N2 C6 C7 113.9(9) . . ?
O5 C7 O2 124.6(11) . . ?
O5 C7 C6 117.7(10) . . ?
O2 C7 C6 117.7(9) . . ?
C4 C3 N1 110.7(10) . . ?
C3 C4 C5 125.8(14) . . ?
C4 C5 N2 111.3(9) . . ?
C9 C8 N3 109.7(11) . . ?
C9 C8 C19 112.4(13) . . ?
N3 C8 C19 109.6(11) . . ?
C9 C8 C18 108.7(11) . . ?
N3 C8 C18 110.2(13) . . ?
C19 C8 C18 106.2(11) . . ?
C8 C9 C10 120.5(10) . . ?
N4 C10 C9 113.4(11) . . ?
N4 C10 C20 111.6(11) . . ?
C9 C10 C20 111.8(11) . . ?
C12 C11 N4 107.2(10) . . ?
N5 C12 C11 111.3(11) . . ?
C14 C13 N5 111.0(14) . . ?
C14 C13 C23 108.9(13) . . ?
N5 C13 C23 109.3(13) . . ?
C14 C13 C22 110.2(14) . . ?
N5 C13 C22 109.0(12) . . ?
C23 C13 C22 108.4(15) . . ?
C13 C14 C15 119.2(12) . . ?
N6 C15 C14 113.5(12) . . ?
N6 C15 C21 113.5(12) . . ?
C14 C15 C21 108.0(12) . . ?
C17 C16 N6 114.0(12) . . ?
C16 C17 N3 108.5(11) . . ?
N7 C24 C35 111.7(10) . . ?
N7 C24 C25 109.4(9) . . ?
C35 C24 C25 111.0(10) . . ?
N7 C24 C34 113.7(10) . . ?
C35 C24 C34 103.9(11) . . ?
C25 C24 C34 106.9(10) . . ?
C26 C25 C24 118.8(9) . . ?
C36 C26 N8 111.6(10) . . ?
C36 C26 C25 111.0(10) . . ?
N8 C26 C25 109.0(9) . . ?
N8 C27 C28 110.2(9) . . ?
N9 C28 C27 112.2(9) . . ?
N9 C29 C39 106.6(10) . . ?
N9 C29 C30 111.1(9) . . ?
C39 C29 C30 108.7(10) . . ?
N9 C29 C38 112.6(11) . . ?
C39 C29 C38 106.6(10) . . ?
C30 C29 C38 110.9(10) . . ?
C31 C30 C29 121.1(10) . . ?
C30 C31 N10 110.4(9) . . ?
C30 C31 C37 110.7(9) . . ?
N10 C31 C37 112.2(9) . . ?
N10 C32 C33 109.4(9) . . ?
N7 C33 C32 111.2(10) . . ?
O8 Cl1 O7 122.1(13) . . ?
O8 Cl1 O9 99.7(14) . . ?
O7 Cl1 O9 102.3(12) . . ?
O8 Cl1 O10 116.8(14) . . ?
O7 Cl1 O10 109.6(14) . . ?
O9 Cl1 O10 102.3(13) . . ?
O13 Cl2 O11 104.9(10) . . ?
O13 Cl2 O12 112.0(10) . . ?
O11 Cl2 O12 107.0(11) . . ?
O13 Cl2 O14 112.4(12) . . ?
O11 Cl2 O14 108.7(13) . . ?
O12 Cl2 O14 111.3(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
Cu1 N1 1.896(8) . ?
Cu1 N2 1.917(9) . ?
Cu1 O2 1.951(7) . ?
Cu1 O1 1.957(8) . ?
Ni1 O4 2.062(7) . ?
Ni1 N6 2.094(9) . ?
Ni1 N4 2.102(9) . ?
Ni1 N5 2.135(10) . ?
Ni1 O3 2.152(8) . ?
Ni1 N3 2.153(10) . ?
Ni2 N8 2.072(8) . ?
Ni2 O6 2.074(7) . ?
Ni2 N10 2.113(8) . ?
Ni2 O5 2.117(8) . ?
Ni2 N7 2.157(8) . ?
Ni2 N9 2.163(8) . ?
O1 C1 1.243(12) . ?
O2 C7 1.264(11) . ?
N1 C2 1.315(12) . ?
N1 C3 1.464(13) . ?
N2 C6 1.308(13) . ?
N2 C5 1.460(12) . ?
O3 C1 1.238(12) . ?
O4 C2 1.277(11) . ?
N3 C17 1.489(14) . ?
N3 C8 1.510(16) . ?
N4 C10 1.474(16) . ?
N4 C11 1.509(14) . ?
N5 C12 1.440(15) . ?
N5 C13 1.509(17) . ?
N6 C15 1.476(16) . ?
N6 C16 1.512(15) . ?
O5 C7 1.219(11) . ?
O6 C6 1.273(11) . ?
N7 C33 1.461(14) . ?
N7 C24 1.500(14) . ?
N8 C27 1.459(12) . ?
N8 C26 1.512(13) . ?
N9 C28 1.487(13) . ?
N9 C29 1.489(14) . ?
N10 C31 1.469(13) . ?
N10 C32 1.476(14) . ?
C1 C2 1.542(14) . ?
C6 C7 1.506(14) . ?
C3 C4 1.439(16) . ?
C4 C5 1.439(15) . ?
C8 C9 1.486(17) . ?
C8 C19 1.535(17) . ?
C8 C18 1.543(17) . ?
C9 C10 1.486(16) . ?
C10 C20 1.594(17) . ?
C11 C12 1.490(18) . ?
C13 C14 1.479(19) . ?
C13 C23 1.63(2) . ?
C13 C22 1.64(2) . ?
C14 C15 1.481(18) . ?
C15 C21 1.546(17) . ?
C16 C17 1.422(18) . ?
C24 C35 1.508(16) . ?
C24 C25 1.533(15) . ?
C24 C34 1.543(16) . ?
C25 C26 1.533(15) . ?
C26 C36 1.476(14) . ?
C27 C28 1.487(14) . ?
C29 C39 1.539(16) . ?
C29 C30 1.540(16) . ?
C29 C38 1.543(17) . ?
C30 C31 1.463(14) . ?
C31 C37 1.518(13) . ?
C32 C33 1.506(15) . ?
Cl1 O8 1.337(8) . ?
Cl1 O7 1.408(9) . ?
Cl1 O9 1.422(9) . ?
Cl1 O10 1.426(9) . ?
Cl2 O13 1.406(8) . ?
Cl2 O11 1.409(9) . ?
Cl2 O12 1.413(9) . ?
Cl2 O14 1.423(9) . ?
