#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:31:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179794 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/90/7009069.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_7009069
loop_
_publ_author_name
'Verani, Cláudio Nazari'
'Rentschler, Eva'
'Weyhermüller, Thomas'
'Bill, Eckhard'
'Chaudhuri, Phalguni'
_publ_section_title
;
 Exchange coupling in a bis(heterodinuclear) [CuIINiII]2 and a linear
 heterotrinuclear complex CoIIICuIINiII. Synthesis, structures and
 properties
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              251
_journal_paper_doi               10.1039/a908426f
_journal_year                    2000
_chemical_formula_structural
'[C30 H46 Co Cu N7 Ni O7]2+, 2 (ClO4)-, solv.'
_chemical_formula_sum            'C30.75 H52.5 Cl2 Co Cu N7 Ni O17.5'
_chemical_formula_weight         1052.38
_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
_cell_angle_alpha                104.04(2)
_cell_angle_beta                 96.90(2)
_cell_angle_gamma                104.31(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4430(10)
_cell_length_b                   14.281(2)
_cell_length_c                   21.582(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    100(2)
_cell_volume                     2116.5(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Siemens SMART CCD-Detector'
_diffrn_measurement_method       'ω-scan, 0.3 deg./frame'
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14817
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   'SADABS, G.M. Sheldrick 1994'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   1.125
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_restrained_S_obs      1.125
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_obs          0.0623
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0652P)²+10.7954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1635
_refine_ls_wR_factor_obs         0.1495
_reflns_number_observed          5591
_reflns_number_total             7050
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908426f.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+10.7954P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+10.7954P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2116.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009069
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 0.83950(11) 0.34599(6) 0.17276(3) 0.0249(2) Uani 1 d . .
Cu1 Cu 0.71044(10) 0.18277(5) 0.24171(3) 0.0197(2) Uani 1 d . .
Co1 Co 0.40885(11) 0.03688(6) 0.30316(4) 0.0202(2) Uani 1 d . .
O1 O 0.3890(5) 0.1382(3) 0.2609(2) 0.0230(9) Uani 1 d . .
O2 O 0.5371(6) -0.0236(3) 0.2420(2) 0.0265(9) Uani 1 d . .
O3 O 0.7106(6) 0.1958(3) 0.1531(2) 0.0231(9) Uani 1 d . .
O4 O 0.8501(6) 0.3254(3) 0.2620(2) 0.0266(9) Uani 1 d . .
O5 O 0.6422(6) 0.1176(3) 0.3558(2) 0.0283(10) Uani 1 d . .
O6 O 0.5849(7) 0.3839(4) 0.1802(2) 0.0507(14) Uani 1 d . .
O7 O 1.0928(6) 0.3057(3) 0.1661(2) 0.0347(11) Uani 1 d . .
N1 N 0.4257(7) -0.0673(4) 0.3489(2) 0.0280(12) Uani 1 d . .
N2 N 0.1574(7) -0.0565(4) 0.2539(2) 0.0306(12) Uani 1 d . .
N3 N 0.2705(8) 0.0890(4) 0.3710(2) 0.0314(12) Uani 1 d . .
N4 N 0.6181(7) 0.0353(3) 0.2056(2) 0.0215(10) Uani 1 d . .
N5 N 0.8032(7) 0.3375(4) 0.0781(2) 0.0294(12) Uani 1 d . .
N6 N 0.9810(9) 0.4925(4) 0.2072(3) 0.0407(15) Uani 1 d . .
N7 N 0.7429(7) 0.1932(4) 0.3344(2) 0.0237(11) Uani 1 d . .
C1 C 0.2671(25) -0.1626(12) 0.3163(8) 0.037(5) Uiso 0.50 d P 1
H1A H 0.3162(25) -0.2202(12) 0.3129(8) 0.044 Uiso 0.50 calc PR 1
H1B H 0.1717(25) -0.1683(12) 0.3432(8) 0.044 Uiso 0.50 calc PR 1
C2 C 0.1808(20) -0.1649(10) 0.2523(6) 0.032(3) Uiso 0.50 d P 1
H2A H 0.0581(20) -0.2149(10) 0.2389(6) 0.038 Uiso 0.50 calc PR 1
H2B H 0.2590(20) -0.1832(10) 0.2213(6) 0.038 Uiso 0.50 calc PR 1
C3 C 0.0094(21) -0.0449(12) 0.2820(7) 0.039(3) Uiso 0.50 d P 1
H3A H -0.0240(21) -0.0950(12) 0.3052(7) 0.047 Uiso 0.50 calc PR 1
H3B H -0.0990(21) -0.0540(12) 0.2490(7) 0.047 Uiso 0.50 calc PR 1
C4 C 0.0616(21) 0.0593(12) 0.3287(9) 0.041(4) Uiso 0.50 d P 1
H4A H -0.0284(21) 0.0620(12) 0.3577(9) 0.049 Uiso 0.50 calc PR 1
H4B H 0.0550(21) 0.1078(12) 0.3045(9) 0.049 Uiso 0.50 calc PR 1
C5 C 0.2622(23) 0.0229(12) 0.4167(7) 0.043(4) Uiso 0.50 d P 1
H5A H 0.2714(23) 0.0636(12) 0.4607(7) 0.051 Uiso 0.50 calc PR 1
H5B H 0.1414(23) -0.0286(12) 0.4044(7) 0.051 Uiso 0.50 calc PR 1
C6 C 0.4104(27) -0.0241(14) 0.4155(8) 0.041(5) Uiso 0.50 d P 1
H6A H 0.3849(27) -0.0767(14) 0.4372(8) 0.050 Uiso 0.50 calc PR 1
H6B H 0.5289(27) 0.0252(14) 0.4386(8) 0.050 Uiso 0.50 calc PR 1
C1X C 0.3057(23) -0.1619(11) 0.3015(8) 0.030(4) Uiso 0.50 d P 2
H1X1 H 0.2857(23) -0.2161(11) 0.3220(8) 0.036 Uiso 0.50 calc PR 2
H1X2 H 0.3671(23) -0.1799(11) 0.2650(8) 0.036 Uiso 0.50 calc PR 2
C2X C 0.1158(17) -0.1461(9) 0.2777(6) 0.022(2) Uiso 0.50 d P 2
H2X1 H 0.0394(17) -0.2046(9) 0.2430(6) 0.027 Uiso 0.50 calc PR 2
H2X2 H 0.0471(17) -0.1361(9) 0.3130(6) 0.027 Uiso 0.50 calc PR 2
C3X C 0.0198(17) 0.0074(10) 0.2791(6) 0.023(3) Uiso 0.50 d P 2
H3X1 H 0.0334(17) 0.0639(10) 0.2609(6) 0.028 Uiso 0.50 calc PR 2
H3X2 H -0.1103(17) -0.0344(10) 0.2654(6) 0.028 Uiso 0.50 calc PR 2
C4X C 0.0701(17) 0.0462(9) 0.3546(6) 0.023(3) Uiso 0.50 d P 2
H4X1 H 0.0073(17) 0.0967(9) 0.3705(6) 0.027 Uiso 0.50 calc PR 2
H4X2 H 0.0315(17) -0.0088(9) 0.3735(6) 0.027 Uiso 0.50 calc PR 2
C5X C 0.3561(17) 0.0678(9) 0.4321(5) 0.018(2) Uiso 0.50 d P 2
H5X1 H 0.2852(17) 0.0818(9) 0.4665(5) 0.022 Uiso 0.50 calc PR 2
H5X2 H 0.4866(17) 0.1084(9) 0.4477(5) 0.022 Uiso 0.50 calc PR 2
C6X C 0.3424(23) -0.0446(10) 0.4102(6) 0.023(3) Uiso 0.50 d P 2
H6X1 H 0.4108(23) -0.0625(10) 0.4445(6) 0.027 Uiso 0.50 calc PR 2
H6X2 H 0.2112(23) -0.0843(10) 0.4014(6) 0.027 Uiso 0.50 calc PR 2
C7 C 0.6121(11) -0.0822(7) 0.3603(5) 0.062(3) Uani 1 d . .
H7A H 0.6078(11) -0.1333(7) 0.3824(5) 0.092 Uiso 1 calc R .
H7B H 0.7013(11) -0.0202(7) 0.3866(5) 0.092 Uiso 1 calc R .
H7C H 0.6503(11) -0.1028(7) 0.3194(5) 0.092 Uiso 1 calc R .
C8 C 0.1236(10) -0.0719(5) 0.1831(3) 0.039(2) Uani 1 d . .
H8A H 0.0002(10) -0.1175(5) 0.1640(3) 0.059 Uiso 1 calc R .
H8B H 0.2171(10) -0.0997(5) 0.1650(3) 0.059 Uiso 1 calc R .
H8C H 0.1316(10) -0.0085(5) 0.1742(3) 0.059 Uiso 1 calc R .
C9 C 0.3233(12) 0.2000(6) 0.3942(4) 0.053(2) Uani 1 d . .
H9A H 0.2519(12) 0.2201(6) 0.4266(4) 0.079 Uiso 1 calc R .
H9B H 0.2966(12) 0.2264(6) 0.3583(4) 0.079 Uiso 1 calc R .
H9C H 0.4557(12) 0.2258(6) 0.4127(4) 0.079 Uiso 1 calc R .
C10 C 0.6306(8) -0.0157(4) 0.1490(3) 0.0215(12) Uani 1 d . .
H10 H 0.5925(8) -0.0855(4) 0.1397(3) 0.026 Uiso 1 calc R .
C11 C 0.6986(8) 0.0262(4) 0.0985(3) 0.0221(12) Uani 1 d . .
C12 C 0.7272(8) 0.1283(5) 0.1008(3) 0.0243(13) Uani 1 d . .
C13 C 0.7662(9) 0.1567(5) 0.0438(3) 0.0278(14) Uani 1 d . .
C14 C 0.7778(9) 0.0825(5) -0.0108(3) 0.0291(14) Uani 1 d . .
H14 H 0.8032(9) 0.1018(5) -0.0478(3) 0.035 Uiso 1 calc R .
C15 C 0.7539(8) -0.0166(5) -0.0128(3) 0.0267(14) Uani 1 d . .
C16 C 0.7130(8) -0.0436(5) 0.0425(3) 0.0288(14) Uani 1 d . .
H16 H 0.6944(8) -0.1105(5) 0.0425(3) 0.035 Uiso 1 calc R .
C17 C 0.7644(10) -0.0955(5) -0.0728(3) 0.036(2) Uani 1 d . .
H17A H 0.7438(10) -0.1596(5) -0.0640(3) 0.053 Uiso 1 calc R .
H17B H 0.8868(10) -0.0765(5) -0.0838(3) 0.053 Uiso 1 calc R .
H17C H 0.6692(10) -0.1001(5) -0.1085(3) 0.053 Uiso 1 calc R .
C18 C 0.7863(9) 0.2559(5) 0.0346(3) 0.033(2) Uani 1 d . .
H18 H 0.7869(9) 0.2604(5) -0.0077(3) 0.039 Uiso 1 calc R .
C19 C 0.8174(11) 0.4303(5) 0.0584(3) 0.043(2) Uani 1 d . .
H19A H 0.7062(11) 0.4523(5) 0.0653(3) 0.051 Uiso 1 calc R .
H19B H 0.8205(11) 0.4162(5) 0.0123(3) 0.051 Uiso 1 calc R .
C20 C 0.9916(13) 0.5140(6) 0.0961(4) 0.053(2) Uani 1 d . .
H20A H 1.0994(13) 0.4872(6) 0.0960(4) 0.064 Uiso 1 calc R .
H20B H 1.0129(13) 0.5657(6) 0.0736(4) 0.064 Uiso 1 calc R .
C21 C 0.9836(15) 0.5622(6) 0.1652(4) 0.062(3) Uani 1 d . .
H21A H 1.0924(15) 0.6209(6) 0.1833(4) 0.075 Uiso 1 calc R .
H21B H 0.8712(15) 0.5849(6) 0.1659(4) 0.075 Uiso 1 calc R .
C22 C 1.0738(12) 0.5308(5) 0.2652(4) 0.047(2) Uani 1 d . .
H22 H 1.1481(12) 0.5972(5) 0.2751(4) 0.056 Uiso 1 calc R .
C23 C 1.0790(9) 0.4843(5) 0.3180(3) 0.0316(15) Uani 1 d . .
C24 C 0.9671(8) 0.3871(4) 0.3167(3) 0.0240(13) Uani 1 d . .
C25 C 0.9795(8) 0.3581(4) 0.3745(3) 0.0227(13) Uani 1 d . .
C26 C 1.1021(8) 0.4234(5) 0.4314(3) 0.0258(13) Uani 1 d . .
H26 H 1.1067(8) 0.4031(5) 0.4693(3) 0.031 Uiso 1 calc R .
C27 C 1.2164(9) 0.5168(5) 0.4332(3) 0.0307(15) Uani 1 d . .
C28 C 1.2003(10) 0.5455(5) 0.3767(3) 0.036(2) Uani 1 d . .
H28 H 1.2735(10) 0.6090(5) 0.3774(3) 0.043 Uiso 1 calc R .
C29 C 1.3488(10) 0.5870(5) 0.4944(3) 0.040(2) Uani 1 d . .
H29A H 1.3422(10) 0.5550(5) 0.5288(3) 0.061 Uiso 1 calc R .
H29B H 1.3126(10) 0.6479(5) 0.5068(3) 0.061 Uiso 1 calc R .
H29C H 1.4756(10) 0.6027(5) 0.4867(3) 0.061 Uiso 1 calc R .
C30 C 0.8598(8) 0.2656(4) 0.3812(3) 0.0230(13) Uani 1 d . .
H30 H 0.8674(8) 0.2575(4) 0.4228(3) 0.028 Uiso 1 calc R .
O11 O 0.5053(10) 0.5862(4) 0.1020(4) 0.087(2) Uani 1 d . .
O12 O 0.3933(10) 0.7276(4) 0.1132(4) 0.081(2) Uani 1 d . .
O13 O 0.6853(8) 0.7405(4) 0.1742(3) 0.067(2) Uani 1 d . .
Cl1 Cl 0.5629(4) 0.6895(2) 0.11463(14) 0.0492(7) Uani 0.75 d P .
O10 O 0.6703(21) 0.7192(9) 0.0685(5) 0.131(5) Uani 0.75 d P .
Cl1X Cl 0.4947(13) 0.6794(7) 0.1457(5) 0.057(2) Uiso 0.25 d P .
O10X O 0.4225(51) 0.6462(26) 0.2009(17) 0.107(11) Uiso 0.25 d P .
Cl2 Cl 0.9190(4) 0.7537(2) 0.43016(10) 0.0611(6) Uani 1 d . .
O20 O 0.9272(14) 0.8564(7) 0.4514(6) 0.143(4) Uani 1 d . .
O21 O 1.1070(14) 0.7547(7) 0.4590(4) 0.110(3) Uani 1 d . .
O22 O 0.9072(12) 0.7359(8) 0.3635(3) 0.135(4) Uani 1 d . .
O23 O 0.7825(18) 0.6959(9) 0.4479(5) 0.173(5) Uani 1 d . .
O40 O 0.3112(8) 0.3603(6) 0.0718(3) 0.073(2) Uani 1 d . .
O50 O 0.3767(9) 0.3239(4) 0.2664(2) 0.0326(14) Uani 0.75 d P .
O51 O 0.4815(21) 0.3989(11) 0.3255(7) 0.020(3) Uiso 0.25 d P .
C51 C 0.6250(31) 0.4866(16) 0.3602(10) 0.019(5) Uiso 0.25 d P .
O60 O 0.6236(17) 0.5885(7) 0.2525(5) 0.051(3) Uani 0.50 d P .
C60 C 0.5478(36) 0.6488(18) 0.2865(14) 0.100(8) Uani 0.50 d P .
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'
Co Co 0.3494 0.9721 '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
N5 Ni1 N6 97.8(2) . . ?
N5 Ni1 O4 168.8(2) . . ?
N6 Ni1 O4 93.4(2) . . ?
N5 Ni1 O3 91.5(2) . . ?
N6 Ni1 O3 170.4(2) . . ?
O4 Ni1 O3 77.2(2) . . ?
N5 Ni1 O6 91.3(2) . . ?
N6 Ni1 O6 89.1(2) . . ?
O4 Ni1 O6 89.3(2) . . ?
O3 Ni1 O6 93.0(2) . . ?
N5 Ni1 O7 89.5(2) . . ?
N6 Ni1 O7 91.7(2) . . ?
O4 Ni1 O7 89.8(2) . . ?
O3 Ni1 O7 86.1(2) . . ?
O6 Ni1 O7 178.9(2) . . ?
N7 Cu1 O4 90.0(2) . . ?
N7 Cu1 O3 169.9(2) . . ?
O4 Cu1 O3 80.1(2) . . ?
N7 Cu1 N4 99.7(2) . . ?
O4 Cu1 N4 164.7(2) . . ?
O3 Cu1 N4 89.6(2) . . ?
N7 Cu1 O1 76.1(2) . . ?
O4 Cu1 O1 118.9(2) . . ?
O3 Cu1 O1 110.41(15) . . ?
N4 Cu1 O1 75.3(2) . . ?
O5 Co1 O2 89.8(2) . . ?
O5 Co1 O1 92.2(2) . . ?
O2 Co1 O1 93.2(2) . . ?
O5 Co1 N3 91.1(2) . . ?
O2 Co1 N3 174.4(2) . . ?
O1 Co1 N3 92.2(2) . . ?
O5 Co1 N1 87.9(2) . . ?
O2 Co1 N1 88.2(2) . . ?
O1 Co1 N1 178.5(2) . . ?
N3 Co1 N1 86.3(2) . . ?
O5 Co1 N2 174.3(2) . . ?
O2 Co1 N2 92.1(2) . . ?
O1 Co1 N2 93.1(2) . . ?
N3 Co1 N2 86.5(2) . . ?
N1 Co1 N2 86.8(2) . . ?
Co1 O1 Cu1 98.1(2) . . ?
N4 O2 Co1 115.4(3) . . ?
C12 O3 Cu1 127.7(4) . . ?
C12 O3 Ni1 122.4(3) . . ?
Cu1 O3 Ni1 100.6(2) . . ?
C24 O4 Cu1 129.8(4) . . ?
C24 O4 Ni1 126.1(4) . . ?
Cu1 O4 Ni1 101.8(2) . . ?
N7 O5 Co1 117.1(3) . . ?
C6 N1 C7 99.6(9) . . ?
C7 N1 C1X 105.2(8) . . ?
C6 N1 C1 111.4(11) . . ?
C7 N1 C1 114.7(9) . . ?
C7 N1 C6X 113.9(7) . . ?
C1X N1 C6X 110.6(10) . . ?
C6 N1 Co1 105.8(7) . . ?
C7 N1 Co1 114.9(4) . . ?
C1X N1 Co1 103.4(7) . . ?
C1 N1 Co1 109.7(7) . . ?
C6X N1 Co1 108.4(6) . . ?
C3 N2 C8 114.7(8) . . ?
C8 N2 C2X 117.9(7) . . ?
C8 N2 C3X 104.3(6) . . ?
C2X N2 C3X 107.0(8) . . ?
C3 N2 C2 108.6(9) . . ?
C8 N2 C2 96.9(6) . . ?
C3 N2 Co1 115.1(7) . . ?
C8 N2 Co1 115.7(4) . . ?
C2X N2 Co1 109.0(5) . . ?
C3X N2 Co1 101.0(5) . . ?
C2 N2 Co1 103.0(5) . . ?
C4X N3 C9 111.4(7) . . ?
C9 N3 C5 122.9(8) . . ?
C4X N3 C5X 111.9(8) . . ?
C9 N3 C5X 99.2(6) . . ?
C9 N3 C4 103.4(7) . . ?
C5 N3 C4 106.7(10) . . ?
C4X N3 Co1 114.5(6) . . ?
C9 N3 Co1 113.7(4) . . ?
C5 N3 Co1 106.7(7) . . ?
C5X N3 Co1 104.8(5) . . ?
C4 N3 Co1 101.0(6) . . ?
C10 N4 O2 113.4(4) . . ?
C10 N4 Cu1 126.0(4) . . ?
O2 N4 Cu1 120.5(3) . . ?
C18 N5 C19 118.6(5) . . ?
C18 N5 Ni1 121.9(4) . . ?
C19 N5 Ni1 119.1(4) . . ?
C22 N6 C21 116.8(6) . . ?
C22 N6 Ni1 121.9(5) . . ?
C21 N6 Ni1 121.2(5) . . ?
C30 N7 O5 112.9(4) . . ?
C30 N7 Cu1 126.7(4) . . ?
O5 N7 Cu1 120.3(3) . . ?
C2 C1 N1 112.6(12) . . ?
C1 C2 N2 109.1(11) . . ?
N2 C3 C4 109.1(12) . . ?
C3 C4 N3 111.2(11) . . ?
C6 C5 N3 111.9(12) . . ?
C5 C6 N1 110.3(13) . . ?
N1 C1X C2X 108.5(11) . . ?
N2 C2X C1X 107.2(10) . . ?
C4X C3X N2 109.1(9) . . ?
N3 C4X C3X 106.1(9) . . ?
N3 C5X C6X 104.1(9) . . ?
N1 C6X C5X 109.7(9) . . ?
N4 C10 C11 125.8(5) . . ?
C16 C11 C12 120.7(5) . . ?
C16 C11 C10 115.7(5) . . ?
C12 C11 C10 123.1(5) . . ?
O3 C12 C11 121.7(5) . . ?
O3 C12 C13 120.7(5) . . ?
C11 C12 C13 117.5(5) . . ?
C14 C13 C12 118.7(6) . . ?
C14 C13 C18 115.2(5) . . ?
C12 C13 C18 126.0(6) . . ?
C15 C14 C13 123.9(5) . . ?
C14 C15 C16 116.8(6) . . ?
C14 C15 C17 122.8(6) . . ?
C16 C15 C17 120.4(6) . . ?
C15 C16 C11 122.3(6) . . ?
N5 C18 C13 127.1(6) . . ?
N5 C19 C20 112.1(6) . . ?
C21 C20 C19 115.1(7) . . ?
N6 C21 C20 113.0(6) . . ?
N6 C22 C23 128.4(6) . . ?
C28 C23 C24 118.3(6) . . ?
C28 C23 C22 115.1(6) . . ?
C24 C23 C22 126.5(6) . . ?
O4 C24 C25 120.8(5) . . ?
O4 C24 C23 120.8(5) . . ?
C25 C24 C23 118.4(5) . . ?
C26 C25 C24 120.2(5) . . ?
C26 C25 C30 115.9(5) . . ?
C24 C25 C30 123.6(5) . . ?
C27 C26 C25 122.3(6) . . ?
C28 C27 C26 117.1(6) . . ?
C28 C27 C29 120.6(6) . . ?
C26 C27 C29 122.3(6) . . ?
C27 C28 C23 123.7(6) . . ?
N7 C30 C25 126.0(5) . . ?
Cl1 O11 Cl1X 37.1(4) . . ?
Cl1X O12 Cl1 36.5(4) . . ?
Cl1 O13 Cl1X 37.2(4) . . ?
Cl1X Cl1 O11 76.3(7) . . ?
Cl1X Cl1 O13 73.9(7) . . ?
O11 Cl1 O13 114.6(4) . . ?
Cl1X Cl1 O10 172.3(9) . . ?
O11 Cl1 O10 111.2(7) . . ?
O13 Cl1 O10 103.1(6) . . ?
Cl1X Cl1 O12 64.8(7) . . ?
O11 Cl1 O12 109.1(4) . . ?
O13 Cl1 O12 108.3(4) . . ?
O10 Cl1 O12 110.3(7) . . ?
Cl1 Cl1X O12 78.7(8) . . ?
Cl1 Cl1X O13 68.8(7) . . ?
O12 Cl1X O13 112.5(8) . . ?
Cl1 Cl1X O11 66.6(7) . . ?
O12 Cl1X O11 111.1(8) . . ?
O13 Cl1X O11 107.4(7) . . ?
Cl1 Cl1X O10X 163.2(17) . . ?
O12 Cl1X O10X 118.1(16) . . ?
O13 Cl1X O10X 103.6(15) . . ?
O11 Cl1X O10X 103.2(15) . . ?
O23 Cl2 O22 115.3(6) . . ?
O23 Cl2 O20 112.7(7) . . ?
O22 Cl2 O20 103.2(7) . . ?
O23 Cl2 O21 114.0(8) . . ?
O22 Cl2 O21 108.5(6) . . ?
O20 Cl2 O21 101.8(6) . . ?
C51 O51 O50 152.6(15) . . ?
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 N5 1.997(5) . ?
Ni1 N6 2.002(6) . ?
Ni1 O4 2.012(4) . ?
Ni1 O3 2.035(4) . ?
Ni1 O6 2.109(5) . ?
Ni1 O7 2.113(5) . ?
Cu1 N7 1.951(5) . ?
Cu1 O4 1.958(4) . ?
Cu1 O3 1.967(4) . ?
Cu1 N4 1.969(5) . ?
Cu1 O1 2.432(4) . ?
Co1 O5 1.880(4) . ?
Co1 O2 1.886(4) . ?
Co1 O1 1.913(4) . ?
Co1 N3 1.992(5) . ?
Co1 N1 1.994(5) . ?
Co1 N2 2.003(5) . ?
O2 N4 1.367(6) . ?
O3 C12 1.335(7) . ?
O4 C24 1.341(7) . ?
O5 N7 1.366(6) . ?
N1 C6 1.45(2) . ?
N1 C7 1.457(9) . ?
N1 C1X 1.48(2) . ?
N1 C1 1.51(2) . ?
N1 C6X 1.527(14) . ?
N2 C3 1.35(2) . ?
N2 C8 1.470(8) . ?
N2 C2X 1.471(12) . ?
N2 C3X 1.591(14) . ?
N2 C2 1.594(14) . ?
N3 C4X 1.429(13) . ?
N3 C9 1.476(9) . ?
N3 C5 1.52(2) . ?
N3 C5X 1.525(12) . ?
N3 C4 1.60(2) . ?
N4 C10 1.288(7) . ?
N5 C18 1.274(8) . ?
N5 C19 1.472(8) . ?
N6 C22 1.273(9) . ?
N6 C21 1.497(9) . ?
N7 C30 1.297(7) . ?
C1 C2 1.44(2) . ?
C3 C4 1.51(2) . ?
C5 C6 1.43(2) . ?
C1X C2X 1.53(2) . ?
C3X C4X 1.55(2) . ?
C5X C6X 1.53(2) . ?
C10 C11 1.449(8) . ?
C11 C16 1.402(8) . ?
C11 C12 1.408(8) . ?
C12 C13 1.425(8) . ?
C13 C14 1.409(9) . ?
C13 C18 1.451(9) . ?
C14 C15 1.370(9) . ?
C15 C16 1.385(8) . ?
C15 C17 1.521(8) . ?
C19 C20 1.510(10) . ?
C20 C21 1.499(11) . ?
C22 C23 1.452(10) . ?
C23 C28 1.408(9) . ?
C23 C24 1.422(8) . ?
C24 C25 1.407(8) . ?
C25 C26 1.401(8) . ?
C25 C30 1.449(8) . ?
C26 C27 1.382(9) . ?
C27 C28 1.379(9) . ?
C27 C29 1.510(9) . ?
O11 Cl1 1.378(6) . ?
O11 Cl1X 1.459(11) . ?
O12 Cl1X 1.377(11) . ?
O12 Cl1 1.493(7) . ?
O13 Cl1 1.397(6) . ?
O13 Cl1X 1.439(11) . ?
Cl1 Cl1X 0.906(10) . ?
Cl1 O10 1.427(12) . ?
Cl1X O10X 1.49(4) . ?
Cl2 O23 1.302(8) . ?
Cl2 O22 1.387(7) . ?
Cl2 O20 1.410(9) . ?
Cl2 O21 1.457(9) . ?
O50 O51 1.44(2) . ?
O51 C51 1.40(3) . ?
O60 C60 1.28(3) . ?
