#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:18:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179446 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/43/4334348.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_4334348
loop_
_publ_author_name
'Koushik Pramanik'
'Pijush Malpaharia'
'Antonio J. Mota'
'Enrique Colacio'
'Babulal Das'
'F. Lloret'
'Swapan K. Chandra'
_publ_section_title
;
 Stepwise Formation of a Pentanuclear Ni4Cu Heterometallic Complex
 Exhibiting a Vertex-Sharing Defective Double-Cubane Core and Diphenoxo-
 and Phenoxo/Azide Bridging Groups: A Magnetostructural and DFT
 Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3995
_journal_page_last               4001
_journal_paper_doi               10.1021/ic302784q
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C64 H76 Cl2 Cu N16 Ni4 O16'
_chemical_formula_weight         1694.69
_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                97.109(4)
_cell_angle_beta                 95.005(4)
_cell_angle_gamma                118.087(4)
_cell_formula_units_Z            1
_cell_length_a                   12.1130(9)
_cell_length_b                   12.7063(9)
_cell_length_c                   13.1498(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1747.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13461
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       blocks
_exptl_crystal_F_000             875
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         5913
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0582
_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)+(0.0767P)²+0.0894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                3047
_reflns_number_total             5913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302784q_si_002.cif
_cod_data_source_block           compound1
_cod_database_code               4334348
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 0.08936(7) 0.66515(7) 0.22450(6) 0.0586(3) Uani 1 1 d .
Ni2 Ni 0.03758(7) 0.40420(7) 0.22032(6) 0.0570(3) Uani 1 1 d .
Cu1 Cu 0.0000 0.5000 0.0000 0.0853(5) Uani 1 2 d S
Cl1 Cl 0.3450(3) 0.1920(2) 0.4695(2) 0.1073(8) Uani 1 1 d .
N3 N 0.2377(5) 0.6978(5) 0.3443(4) 0.0672(15) Uani 1 1 d .
N5 N 0.2005(5) 0.5021(5) 0.3364(4) 0.0660(15) Uani 1 1 d .
N1 N 0.1105(5) 0.2991(6) 0.1871(4) 0.0644(15) Uani 1 1 d .
N4 N 0.0167(6) 0.7556(6) 0.3001(4) 0.0758(17) Uani 1 1 d .
C15 C 0.1573(7) 0.9131(7) 0.2173(6) 0.091(2) Uani 1 1 d .
H15A H 0.0968 0.8970 0.1561 0.109 Uiso 1 1 calc R
H15B H 0.2220 0.9978 0.2287 0.109 Uiso 1 1 calc R
C17 C 0.2599(6) 0.5924(6) 0.1213(5) 0.0550(16) Uani 1 1 d .
C7 C -0.1518(6) 0.4859(7) 0.2812(5) 0.0589(17) Uani 1 1 d .
C12 C -0.1852(7) 0.5773(8) 0.3079(5) 0.0704(19) Uani 1 1 d .
C16 C 0.3429(6) 0.6243(6) 0.2158(5) 0.0599(17) Uani 1 1 d .
C27 C 0.0468(7) 0.1875(8) 0.1384(6) 0.074(2) Uani 1 1 d .
H27 H 0.0890 0.1425 0.1351 0.088 Uiso 1 1 calc R
C18 C 0.3085(6) 0.6043(6) 0.0307(5) 0.0633(18) Uani 1 1 d .
H18 H 0.2560 0.5891 -0.0314 0.076 Uiso 1 1 calc R
C1 C -0.1543(7) 0.1908(7) 0.0773(5) 0.072(2) Uani 1 1 d .
C19 C 0.4347(7) 0.6384(7) 0.0308(6) 0.081(2) Uani 1 1 d .
H19 H 0.4655 0.6435 -0.0317 0.098 Uiso 1 1 calc R
C24 C 0.2982(6) 0.6209(6) 0.3202(5) 0.0654(19) Uani 1 1 d .
H24 H 0.3723 0.6495 0.3742 0.078 Uiso 1 1 calc R
C6 C -0.0836(7) 0.1274(7) 0.0891(5) 0.070(2) Uani 1 1 d .
C9 C -0.3690(7) 0.3355(8) 0.2860(6) 0.090(2) Uani 1 1 d .
H9 H -0.4308 0.2545 0.2777 0.108 Uiso 1 1 calc R
C2 C -0.2827(7) 0.1224(8) 0.0332(5) 0.080(2) Uani 1 1 d .
H2 H -0.3316 0.1605 0.0270 0.096 Uiso 1 1 calc R
C13 C -0.0969(9) 0.7057(8) 0.3193(5) 0.086(2) Uani 1 1 d .
H13 H -0.1263 0.7583 0.3436 0.103 Uiso 1 1 calc R
C26 C 0.2543(7) 0.4167(7) 0.3452(6) 0.082(2) Uani 1 1 d .
H26A H 0.2087 0.3596 0.3888 0.098 Uiso 1 1 calc R
H26B H 0.3429 0.4629 0.3775 0.098 Uiso 1 1 calc R
C8 C -0.2479(7) 0.3643(7) 0.2704(5) 0.076(2) Uani 1 1 d .
H8 H -0.2290 0.3022 0.2524 0.092 Uiso 1 1 calc R
C20 C 0.5155(6) 0.6651(7) 0.1215(7) 0.087(2) Uani 1 1 d .
H20 H 0.6001 0.6867 0.1208 0.105 Uiso 1 1 calc R
C25 C 0.2426(7) 0.3476(6) 0.2375(6) 0.076(2) Uani 1 1 d .
H25A H 0.3009 0.4016 0.1977 0.091 Uiso 1 1 calc R
H25B H 0.2613 0.2820 0.2433 0.091 Uiso 1 1 calc R
C5 C -0.1431(8) 0.0020(7) 0.0539(6) 0.087(2) Uani 1 1 d .
H5 H -0.0967 -0.0383 0.0620 0.104 Uiso 1 1 calc R
C14 C 0.0900(8) 0.8883(7) 0.3110(7) 0.094(2) Uani 1 1 d .
H14A H 0.1513 0.9232 0.3748 0.113 Uiso 1 1 calc R
H14B H 0.0341 0.9233 0.3126 0.113 Uiso 1 1 calc R
C21 C 0.4696(6) 0.6595(7) 0.2126(6) 0.080(2) Uani 1 1 d .
H21 H 0.5247 0.6798 0.2745 0.096 Uiso 1 1 calc R
C11 C -0.3092(9) 0.5434(9) 0.3253(6) 0.093(3) Uani 1 1 d .
H11 H -0.3300 0.6038 0.3455 0.112 Uiso 1 1 calc R
C10 C -0.3997(8) 0.4255(10) 0.3137(7) 0.102(3) Uani 1 1 d .
H10 H -0.4817 0.4056 0.3244 0.122 Uiso 1 1 calc R
C3 C -0.3381(8) -0.0029(9) -0.0016(6) 0.098(3) Uani 1 1 d .
H3 H -0.4233 -0.0467 -0.0316 0.117 Uiso 1 1 calc R
C22 C 0.3298(7) 0.8303(7) 0.3633(6) 0.088(2) Uani 1 1 d .
H22A H 0.4121 0.8445 0.3951 0.106 Uiso 1 1 calc R
H22B H 0.3016 0.8735 0.4111 0.106 Uiso 1 1 calc R
C23 C 0.3423(7) 0.8795(6) 0.2617(6) 0.089(2) Uani 1 1 d .
H23A H 0.3871 0.9676 0.2773 0.107 Uiso 1 1 calc R
H23B H 0.3912 0.8532 0.2215 0.107 Uiso 1 1 calc R
C4 C -0.2685(10) -0.0637(8) 0.0075(7) 0.101(3) Uani 1 1 d .
H4 H -0.3059 -0.1468 -0.0172 0.121 Uiso 1 1 calc R
N6 N -0.0354(5) 0.6176(5) 0.0838(4) 0.0666(16) Uani 1 1 d .
N7 N -0.1048(6) 0.6588(5) 0.0657(4) 0.0668(16) Uani 1 1 d .
N8 N -0.1697(6) 0.7015(6) 0.0524(5) 0.089(2) Uani 1 1 d .
O2 O 0.1334(4) 0.5540(4) 0.1251(3) 0.0627(12) Uani 1 1 d .
O1 O -0.0327(4) 0.5116(4) 0.2689(3) 0.0606(11) Uani 1 1 d .
N9 N 0.2160(7) 0.8359(6) 0.2001(6) 0.078(2) Uani 1 1 d .
O3 O -0.1057(4) 0.3093(4) 0.1072(3) 0.0679(12) Uani 1 1 d .
O4 O 0.4326(6) 0.3180(6) 0.5079(5) 0.151(3) Uani 1 1 d .
O7 O 0.3925(9) 0.1135(7) 0.4813(9) 0.252(6) Uani 1 1 d .
O5 O 0.2911(10) 0.1731(6) 0.3705(7) 0.256(6) Uani 1 1 d .
O6 O 0.2464(11) 0.1534(9) 0.5274(10) 0.292(7) Uani 1 1 d .
C29 C 0.1918(7) 0.6643(7) 0.4436(5) 0.082(2) Uani 1 1 d .
H29A H 0.1141 0.6678 0.4484 0.099 Uiso 1 1 calc R
H29B H 0.2553 0.7184 0.5031 0.099 Uiso 1 1 calc R
C28 C 0.1685(7) 0.5348(7) 0.4382(5) 0.085(2) Uani 1 1 d .
H28A H 0.2222 0.5307 0.4951 0.102 Uiso 1 1 calc R
H28B H 0.0805 0.4801 0.4419 0.102 Uiso 1 1 calc R
O8 O 0.9278(7) 0.2507(7) 0.3456(6) 0.146(3) Uani 1 1 d D
C32 C 0.9463(14) 0.0866(14) 0.3867(12) 0.257(9) Uani 1 1 d .
H32A H 0.9992 0.0866 0.3364 0.385 Uiso 1 1 calc R
H32C H 0.8954 0.0053 0.3977 0.385 Uiso 1 1 calc R
H32B H 0.9985 0.1376 0.4511 0.385 Uiso 1 1 calc R
C31 C 0.7088(10) 0.0518(11) 0.3104(10) 0.190(6) Uani 1 1 d D
H31B H 0.6679 0.0992 0.3270 0.286 Uiso 1 1 calc R
H31C H 0.6779 -0.0157 0.3459 0.286 Uiso 1 1 calc R
H31A H 0.6906 0.0224 0.2368 0.286 Uiso 1 1 calc R
C30 C 0.8596(13) 0.1350(11) 0.3465(9) 0.198(8) Uani 1 1 d D
H9N H 0.230(5) 0.837(4) 0.150(4) 0.014(16) Uiso 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
N4 Ni1 O1 90.6(2) . .
N4 Ni1 N9 82.8(3) . .
O1 Ni1 N9 171.7(2) . .
N4 Ni1 O2 169.1(2) . .
O1 Ni1 O2 85.89(16) . .
N9 Ni1 O2 101.5(2) . .
N4 Ni1 N6 94.2(2) . .
O1 Ni1 N6 90.53(19) . .
N9 Ni1 N6 95.0(3) . .
O2 Ni1 N6 75.48(19) . .
N4 Ni1 N3 98.9(2) . .
O1 Ni1 N3 91.96(19) . .
N9 Ni1 N3 84.1(3) . .
O2 Ni1 N3 91.58(19) . .
N6 Ni1 N3 166.6(2) . .
N1 Ni2 O3 91.9(2) . .
N1 Ni2 O1 174.40(19) . .
O3 Ni2 O1 92.26(17) . .
N1 Ni2 N5 84.2(2) . .
O3 Ni2 N5 175.68(19) . .
O1 Ni2 N5 91.78(19) . .
N1 Ni2 O2 102.83(19) . .
O3 Ni2 O2 91.38(16) . .
O1 Ni2 O2 80.83(15) . .
N5 Ni2 O2 87.74(17) . .
N6 Cu1 N6 180.0(3) 2_565 .
N6 Cu1 O2 99.54(19) 2_565 .
N6 Cu1 O2 80.46(19) . .
N6 Cu1 O2 80.46(19) 2_565 2_565
N6 Cu1 O2 99.54(19) . 2_565
O2 Cu1 O2 180.000(1) . 2_565
O5 Cl1 O7 110.8(6) . .
O5 Cl1 O6 106.4(8) . .
O7 Cl1 O6 102.7(8) . .
O5 Cl1 O4 111.4(5) . .
O7 Cl1 O4 115.4(5) . .
O6 Cl1 O4 109.3(6) . .
C22 N3 C24 112.9(5) . .
C22 N3 C29 108.9(5) . .
C24 N3 C29 102.2(5) . .
C22 N3 Ni1 106.9(4) . .
C24 N3 Ni1 113.2(4) . .
C29 N3 Ni1 112.9(4) . .
C24 N5 C28 102.0(5) . .
C24 N5 C26 111.1(5) . .
C28 N5 C26 110.0(5) . .
C24 N5 Ni2 117.1(4) . .
C28 N5 Ni2 111.9(4) . .
C26 N5 Ni2 104.8(4) . .
C27 N1 C25 119.6(6) . .
C27 N1 Ni2 124.7(5) . .
C25 N1 Ni2 114.9(5) . .
C13 N4 C14 120.0(7) . .
C13 N4 Ni1 123.5(5) . .
C14 N4 Ni1 114.9(5) . .
N9 C15 C14 110.3(7) . .
N9 C15 H15A 109.6 . .
C14 C15 H15A 109.6 . .
N9 C15 H15B 109.6 . .
C14 C15 H15B 109.6 . .
H15A C15 H15B 108.1 . .
C18 C17 O2 122.9(5) . .
C18 C17 C16 118.9(6) . .
O2 C17 C16 118.1(6) . .
O1 C7 C8 120.2(7) . .
O1 C7 C12 122.5(6) . .
C8 C7 C12 117.2(7) . .
C11 C12 C7 119.1(7) . .
C11 C12 C13 117.7(8) . .
C7 C12 C13 123.2(7) . .
C21 C16 C17 118.6(6) . .
C21 C16 C24 119.2(6) . .
C17 C16 C24 122.2(5) . .
N1 C27 C6 125.5(7) . .
N1 C27 H27 117.3 . .
C6 C27 H27 117.3 . .
C17 C18 C19 120.5(6) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
O3 C1 C2 118.3(8) . .
O3 C1 C6 123.9(7) . .
C2 C1 C6 117.8(8) . .
C20 C19 C18 121.2(7) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
N5 C24 N3 101.5(5) . .
N5 C24 C16 116.6(6) . .
N3 C24 C16 115.2(5) . .
N5 C24 H24 107.7 . .
N3 C24 H24 107.7 . .
C16 C24 H24 107.7 . .
C5 C6 C27 117.8(8) . .
C5 C6 C1 119.7(7) . .
C27 C6 C1 122.5(7) . .
C8 C9 C10 120.7(8) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C1 C2 C3 120.6(8) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
N4 C13 C12 127.8(7) . .
N4 C13 H13 116.1 . .
C12 C13 H13 116.1 . .
N5 C26 C25 110.1(5) . .
N5 C26 H26A 109.6 . .
C25 C26 H26A 109.6 . .
N5 C26 H26B 109.6 . .
C25 C26 H26B 109.6 . .
H26A C26 H26B 108.1 . .
C9 C8 C7 121.5(8) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C21 C20 C19 118.8(6) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
N1 C25 C26 105.9(6) . .
N1 C25 H25A 110.5 . .
C26 C25 H25A 110.5 . .
N1 C25 H25B 110.5 . .
C26 C25 H25B 110.5 . .
H25A C25 H25B 108.7 . .
C4 C5 C6 121.9(8) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
N4 C14 C15 106.5(6) . .
N4 C14 H14A 110.4 . .
C15 C14 H14A 110.4 . .
N4 C14 H14B 110.4 . .
C15 C14 H14B 110.4 . .
H14A C14 H14B 108.6 . .
C20 C21 C16 121.8(6) . .
C20 C21 H21 119.1 . .
C16 C21 H21 119.1 . .
C10 C11 C12 122.1(8) . .
C10 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
C11 C10 C9 119.3(8) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C4 C3 C2 121.5(8) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
N3 C22 C23 111.2(6) . .
N3 C22 H22A 109.4 . .
C23 C22 H22A 109.4 . .
N3 C22 H22B 109.4 . .
C23 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
N9 C23 C22 110.6(6) . .
N9 C23 H23A 109.5 . .
C22 C23 H23A 109.5 . .
N9 C23 H23B 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
C5 C4 C3 118.5(8) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
N7 N6 Cu1 133.0(4) . .
N7 N6 Ni1 125.2(5) . .
Cu1 N6 Ni1 101.8(3) . .
N8 N7 N6 177.1(7) . .
C17 O2 Cu1 124.3(4) . .
C17 O2 Ni1 117.7(3) . .
Cu1 O2 Ni1 101.72(17) . .
C17 O2 Ni2 115.9(4) . .
Cu1 O2 Ni2 102.19(17) . .
Ni1 O2 Ni2 88.31(15) . .
C7 O1 Ni2 131.2(4) . .
C7 O1 Ni1 122.7(4) . .
Ni2 O1 Ni1 99.81(18) . .
C15 N9 C23 116.8(6) . .
C15 N9 Ni1 107.4(5) . .
C23 N9 Ni1 110.4(5) . .
C15 N9 H9N 106(5) . .
C23 N9 H9N 101(5) . .
Ni1 N9 H9N 115(4) . .
C1 O3 Ni2 122.5(4) . .
N3 C29 C28 104.5(6) . .
N3 C29 H29A 110.9 . .
C28 C29 H29A 110.9 . .
N3 C29 H29B 110.9 . .
C28 C29 H29B 110.9 . .
H29A C29 H29B 108.9 . .
N5 C28 C29 105.5(6) . .
N5 C28 H28A 110.6 . .
C29 C28 H28A 110.6 . .
N5 C28 H28B 110.6 . .
C29 C28 H28B 110.6 . .
H28A C28 H28B 108.8 . .
C30 C32 H32A 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
H32C C32 H32B 109.5 . .
C30 C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C31 H31A 109.5 . .
H31B C31 H31A 109.5 . .
H31C C31 H31A 109.5 . .
O8 C30 C32 109.4(12) . .
O8 C30 C31 127.0(11) . .
C32 C30 C31 123.6(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N4 1.977(6) .
Ni1 O1 2.012(4) .
Ni1 N9 2.070(7) .
Ni1 O2 2.089(4) .
Ni1 N6 2.109(5) .
Ni1 N3 2.127(5) .
Ni2 N1 1.946(6) .
Ni2 O3 1.952(4) .
Ni2 O1 1.992(4) .
Ni2 N5 2.114(5) .
Ni2 O2 2.303(4) .
Cu1 N6 1.978(6) 2_565
Cu1 N6 1.978(6) .
Cu1 O2 2.000(4) .
Cu1 O2 2.000(4) 2_565
Cl1 O5 1.343(7) .
Cl1 O7 1.385(7) .
Cl1 O6 1.395(9) .
Cl1 O4 1.432(6) .
N3 C22 1.490(8) .
N3 C24 1.493(8) .
N3 C29 1.495(8) .
N5 C24 1.472(8) .
N5 C28 1.490(8) .
N5 C26 1.516(8) .
N1 C27 1.294(8) .
N1 C25 1.471(8) .
N4 C13 1.280(9) .
N4 C14 1.469(9) .
C15 N9 1.466(9) .
C15 C14 1.521(10) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C17 C18 1.367(8) .
C17 O2 1.380(6) .
C17 C16 1.413(8) .
C7 O1 1.351(7) .
C7 C8 1.408(9) .
C7 C12 1.415(9) .
C12 C11 1.404(9) .
C12 C13 1.448(10) .
C16 C21 1.388(8) .
C16 C24 1.517(8) .
C27 C6 1.436(9) .
C27 H27 0.9300 .
C18 C19 1.378(8) .
C18 H18 0.9300 .
C1 O3 1.322(8) .
C1 C2 1.398(9) .
C1 C6 1.437(10) .
C19 C20 1.371(9) .
C19 H19 0.9300 .
C24 H24 0.9800 .
C6 C5 1.397(9) .
C9 C8 1.377(9) .
C9 C10 1.378(11) .
C9 H9 0.9300 .
C2 C3 1.398(10) .
C2 H2 0.9300 .
C13 H13 0.9300 .
C26 C25 1.529(9) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C8 H8 0.9300 .
C20 C21 1.359(9) .
C20 H20 0.9300 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C5 C4 1.376(10) .
C5 H5 0.9300 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C21 H21 0.9300 .
C11 C10 1.355(10) .
C11 H11 0.9300 .
C10 H10 0.9300 .
C3 C4 1.392(10) .
C3 H3 0.9300 .
C22 C23 1.534(9) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 N9 1.475(9) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C4 H4 0.9300 .
N6 N7 1.203(7) .
N7 N8 1.160(7) .
N9 H9N 0.69(4) .
C29 C28 1.524(9) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
O8 C30 1.306(8) .
C32 C30 1.534(15) .
C32 H32A 0.9600 .
C32 H32C 0.9600 .
C32 H32B 0.9600 .
C31 C30 1.608(11) .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C31 H31A 0.9600 .
