#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/28/7052873.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_7052873
loop_
_publ_author_name
'Sultan, Muhammad'
'Tahir, Asif Ali'
'Mazhar, Muhammad'
'Zeller, Matthias'
'Wijayantha, K. G. Upul'
_publ_section_title
;
 Hexanuclear copper--nickel and copper--cobalt complexes for thin film
 deposition of ceramic oxide composites
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              911
_journal_paper_doi               10.1039/c2nj20789c
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C38 H58 Co4 Cu2 F18 N4 O22'
_chemical_formula_weight         1627.68
_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                106.594(2)
_cell_angle_beta                 100.096(2)
_cell_angle_gamma                99.876(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7417(11)
_cell_length_b                   10.3399(12)
_cell_length_c                   16.1733(18)
_cell_measurement_reflns_used    6025
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.28
_cell_volume                     1494.1(3)
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15308
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.914
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SAINT+ (Bruker, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7379
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0391
_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)+(0.0492P)²+0.7499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                6445
_reflns_number_total             7379
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2nj20789c.txt
_cod_data_source_block           07mz088m
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052873
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
C1 C 0.7683(3) 0.5045(3) 0.48088(18) 0.0209(5) Uani 1 1 d . . .
H1A H 0.7372 0.4455 0.4177 0.025 Uiso 1 1 calc R . .
H1B H 0.8155 0.4525 0.5155 0.025 Uiso 1 1 calc R . .
C2 C 0.8717(3) 0.6374(3) 0.49060(18) 0.0228(5) Uani 1 1 d . . .
H2A H 0.9636 0.6174 0.4791 0.027 Uiso 1 1 calc R . .
H2B H 0.8317 0.6793 0.4467 0.027 Uiso 1 1 calc R . .
C3 C 1.0106(3) 0.7108(4) 0.6449(2) 0.0393(8) Uani 1 1 d . . .
H3A H 1.1013 0.7258 0.6267 0.059 Uiso 1 1 calc R . .
H3B H 0.9839 0.6149 0.6446 0.059 Uiso 1 1 calc R . .
H3C H 1.0220 0.7747 0.7048 0.059 Uiso 1 1 calc R . .
C4 C 0.9388(4) 0.8803(3) 0.5805(3) 0.0411(8) Uani 1 1 d . . .
H4A H 0.9585 0.9458 0.6409 0.062 Uiso 1 1 calc R . .
H4B H 0.8604 0.8992 0.5422 0.062 Uiso 1 1 calc R . .
H4C H 1.0251 0.8909 0.5574 0.062 Uiso 1 1 calc R . .
C5 C 0.8999(3) 0.5041(3) 0.8454(2) 0.0359(7) Uani 1 1 d . . .
H5A H 1.0012 0.5093 0.8422 0.043 Uiso 1 1 calc R . .
H5B H 0.8558 0.4087 0.8425 0.043 Uiso 1 1 calc R . .
C6 C 0.8911(3) 0.6082(3) 0.9302(2) 0.0331(6) Uani 1 1 d . . .
H6A H 0.9417 0.5875 0.9818 0.040 Uiso 1 1 calc R . .
H6B H 0.9390 0.7026 0.9333 0.040 Uiso 1 1 calc R . .
C7 C 0.6780(4) 0.4788(4) 0.9552(2) 0.0482(9) Uani 1 1 d . . .
H7A H 0.6855 0.3952 0.9103 0.072 Uiso 1 1 calc R . .
H7B H 0.5770 0.4752 0.9555 0.072 Uiso 1 1 calc R . .
H7C H 0.7310 0.4836 1.0138 0.072 Uiso 1 1 calc R . .
C8 C 0.7335(4) 0.7280(4) 1.0056(2) 0.0414(8) Uani 1 1 d . . .
H8A H 0.6335 0.7253 1.0087 0.062 Uiso 1 1 calc R . .
H8B H 0.7736 0.8118 0.9929 0.062 Uiso 1 1 calc R . .
H8C H 0.7893 0.7290 1.0625 0.062 Uiso 1 1 calc R . .
C9 C 0.8781(3) 0.2273(3) 0.6388(2) 0.0286(6) Uani 1 1 d . . .
H9A H 0.9474 0.3174 0.6636 0.043 Uiso 1 1 calc R . .
H9B H 0.9189 0.1601 0.6005 0.043 Uiso 1 1 calc R . .
H9C H 0.8561 0.1945 0.6873 0.043 Uiso 1 1 calc R . .
C10 C 0.7417(3) 0.2426(3) 0.58479(18) 0.0220(5) Uani 1 1 d . . .
C11 C 0.6748(3) 0.1427(3) 0.50304(18) 0.0245(5) Uani 1 1 d . . .
H11 H 0.7197 0.0685 0.4839 0.029 Uiso 1 1 calc R . .
C12 C 0.5465(3) 0.1404(3) 0.44536(17) 0.0216(5) Uani 1 1 d . . .
C13 C 0.4920(3) 0.0213(3) 0.35962(18) 0.0271(6) Uani 1 1 d . . .
H13A H 0.3872 0.0026 0.3419 0.041 Uiso 1 1 calc R . .
H13B H 0.5203 -0.0615 0.3678 0.041 Uiso 1 1 calc R . .
H13C H 0.5330 0.0452 0.3133 0.041 Uiso 1 1 calc R . .
C14 C 0.4168(3) 0.3255(3) 0.71045(18) 0.0226(5) Uani 1 1 d . . .
C15 C 0.3006(3) 0.2396(3) 0.7403(2) 0.0296(6) Uani 1 1 d . . .
C16 C 0.7864(3) 0.8931(3) 0.80226(19) 0.0269(6) Uani 1 1 d . . .
C17 C 0.8467(5) 1.0468(4) 0.8593(2) 0.0467(9) Uani 1 1 d . . .
C18 C 0.3903(3) 0.7344(3) 0.80769(19) 0.0266(6) Uani 1 1 d . A .
C19 C 0.3025(4) 0.8118(4) 0.8674(2) 0.0404(8) Uani 1 1 d . . .
Co1 Co 0.63796(4) 0.60414(4) 0.80321(2) 0.02148(9) Uani 1 1 d . A .
Co2 Co 0.52116(3) 0.41123(3) 0.56774(2) 0.01666(9) Uani 1 1 d . . .
Cu1 Cu 0.71188(3) 0.69807(3) 0.62255(2) 0.01828(9) Uani 1 1 d . . .
F1 F 0.2130(2) 0.1337(2) 0.67251(13) 0.0453(5) Uani 1 1 d . . .
F2 F 0.3566(2) 0.1875(2) 0.80092(13) 0.0403(4) Uani 1 1 d . . .
F3 F 0.2179(2) 0.3205(2) 0.77595(14) 0.0454(5) Uani 1 1 d . . .
F4 F 0.8917(3) 1.0655(2) 0.94388(14) 0.0704(8) Uani 1 1 d . . .
F5 F 0.7470(5) 1.1175(3) 0.8512(2) 0.1150(15) Uani 1 1 d . . .
F6 F 0.9541(4) 1.1077(3) 0.83233(19) 0.1050(13) Uani 1 1 d . . .
F7 F 0.1830(11) 0.7281(10) 0.8606(10) 0.102(4) Uani 0.66(3) 1 d PU A 1
F8 F 0.3702(13) 0.8710(19) 0.9491(6) 0.103(5) Uani 0.66(3) 1 d PU A 1
F9 F 0.2570(10) 0.9086(11) 0.8407(5) 0.063(2) Uani 0.66(3) 1 d PU A 1
F9B F 0.1672(14) 0.749(3) 0.8440(10) 0.099(8) Uani 0.34(3) 1 d PU A 2
F7B F 0.333(3) 0.803(3) 0.9479(12) 0.090(7) Uani 0.34(3) 1 d PU A 2
F8B F 0.317(4) 0.940(2) 0.871(3) 0.114(10) Uani 0.34(3) 1 d PU A 2
N1 N 0.8971(2) 0.7367(2) 0.58230(16) 0.0235(5) Uani 1 1 d . . .
N2 N 0.7396(3) 0.6034(3) 0.93397(16) 0.0322(5) Uani 1 1 d . . .
O1 O 0.64667(17) 0.53925(18) 0.51311(11) 0.0176(3) Uani 1 1 d . . .
O2 O 0.8229(2) 0.5392(2) 0.77343(13) 0.0255(4) Uani 1 1 d D . .
H2 H 0.794(4) 0.476(3) 0.7257(16) 0.038 Uiso 1 1 d D . .
O3 O 0.69825(19) 0.35057(19) 0.62064(12) 0.0220(4) Uani 1 1 d . . .
O4 O 0.47519(19) 0.23360(18) 0.45997(12) 0.0207(4) Uani 1 1 d . . .
O5 O 0.38846(19) 0.31250(19) 0.62966(12) 0.0231(4) Uani 1 1 d . . .
O6 O 0.5213(2) 0.3988(2) 0.77110(13) 0.0287(4) Uani 1 1 d . . .
O7 O 0.7804(2) 0.8714(2) 0.72123(13) 0.0260(4) Uani 1 1 d . . .
O8 O 0.7517(2) 0.8128(2) 0.84216(13) 0.0337(5) Uani 1 1 d . . .
O9 O 0.4691(2) 0.6734(2) 0.84486(14) 0.0347(5) Uani 1 1 d . . .
O10 O 0.3719(2) 0.7393(2) 0.73105(14) 0.0311(4) Uani 1 1 d . . .
O11 O 0.57396(18) 0.60015(18) 0.67132(12) 0.0190(3) Uani 1 1 d D . .
H11B H 0.511(3) 0.644(3) 0.680(2) 0.028 Uiso 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'
Co Co 0.3494 0.9721 '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'
F F 0.0171 0.0103 '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
O1 C1 C2 108.3(2) . .
O1 C1 H1A 110.0 . .
C2 C1 H1A 110.0 . .
O1 C1 H1B 110.0 . .
C2 C1 H1B 110.0 . .
H1A C1 H1B 108.4 . .
N1 C2 C1 109.8(2) . .
N1 C2 H2A 109.7 . .
C1 C2 H2A 109.7 . .
N1 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O2 C5 C6 106.5(2) . .
O2 C5 H5A 110.4 . .
C6 C5 H5A 110.4 . .
O2 C5 H5B 110.4 . .
C6 C5 H5B 110.4 . .
H5A C5 H5B 108.6 . .
N2 C6 C5 110.6(2) . .
N2 C6 H6A 109.5 . .
C5 C6 H6A 109.5 . .
N2 C6 H6B 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
N2 C7 H7A 109.5 . .
N2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N2 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O3 C10 C11 125.6(2) . .
O3 C10 C9 115.0(2) . .
C11 C10 C9 119.4(2) . .
C10 C11 C12 126.5(2) . .
C10 C11 H11 116.8 . .
C12 C11 H11 116.8 . .
O4 C12 C11 124.7(2) . .
O4 C12 C13 117.6(2) . .
C11 C12 C13 117.8(2) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O6 C14 O5 130.5(2) . .
O6 C14 C15 114.6(2) . .
O5 C14 C15 114.9(2) . .
F2 C15 F1 107.6(2) . .
F2 C15 F3 107.6(2) . .
F1 C15 F3 106.7(2) . .
F2 C15 C14 112.4(2) . .
F1 C15 C14 112.6(2) . .
F3 C15 C14 109.7(2) . .
O8 C16 O7 130.6(3) . .
O8 C16 C17 116.1(3) . .
O7 C16 C17 113.3(3) . .
F4 C17 F5 107.6(4) . .
F4 C17 F6 108.0(3) . .
F5 C17 F6 105.1(4) . .
F4 C17 C16 113.6(3) . .
F5 C17 C16 110.1(3) . .
F6 C17 C16 112.1(3) . .
O10 C18 O9 129.6(3) . .
O10 C18 C19 116.6(3) . .
O9 C18 C19 113.8(3) . .
F8 C19 F7 111.0(8) . .
F8B C19 F9B 110.3(16) . .
F8 C19 F9 106.1(7) . .
F7 C19 F9 101.6(6) . .
F8B C19 F7B 110.2(13) . .
F9B C19 F7B 98.7(13) . .
F8 C19 C18 114.3(5) . .
F8B C19 C18 112.9(9) . .
F7 C19 C18 109.7(5) . .
F9B C19 C18 112.2(9) . .
F9 C19 C18 113.4(5) . .
F7B C19 C18 111.7(8) . .
O9 Co1 O6 89.50(9) . .
O9 Co1 O11 96.31(8) . .
O6 Co1 O11 91.46(7) . .
O9 Co1 O8 88.30(9) . .
O6 Co1 O8 176.84(8) . .
O11 Co1 O8 91.04(7) . .
O9 Co1 O2 174.40(8) . .
O6 Co1 O2 92.18(8) . .
O11 Co1 O2 88.99(7) . .
O8 Co1 O2 89.80(8) . .
O9 Co1 N2 93.50(9) . .
O6 Co1 N2 90.71(9) . .
O11 Co1 N2 169.97(9) . .
O8 Co1 N2 87.16(9) . .
O2 Co1 N2 81.15(9) . .
O4 Co2 O3 88.46(7) . .
O4 Co2 O5 91.03(7) . .
O3 Co2 O5 93.35(7) . .
O4 Co2 O11 175.64(7) . .
O3 Co2 O11 92.50(7) . .
O5 Co2 O11 93.16(7) . .
O4 Co2 O1 95.94(7) . .
O3 Co2 O1 91.76(7) . .
O5 Co2 O1 171.47(7) . .
O11 Co2 O1 79.79(7) . .
O4 Co2 O1 82.65(7) . 2_666
O3 Co2 O1 167.52(7) . 2_666
O5 Co2 O1 95.55(7) . 2_666
O11 Co2 O1 95.73(7) . 2_666
O1 Co2 O1 80.52(7) . 2_666
O4 Co2 Cu1 135.73(5) . .
O3 Co2 Cu1 87.11(5) . .
O5 Co2 Cu1 133.19(6) . .
O11 Co2 Cu1 40.15(5) . .
O1 Co2 Cu1 40.30(5) . .
O1 Co2 Cu1 93.14(5) 2_666 .
O7 Cu1 O11 98.82(8) . .
O7 Cu1 O1 172.27(8) . .
O11 Cu1 O1 87.59(7) . .
O7 Cu1 N1 89.94(9) . .
O11 Cu1 N1 155.39(8) . .
O1 Cu1 N1 85.88(8) . .
O7 Cu1 O4 97.08(7) . 2_666
O11 Cu1 O4 90.99(7) . 2_666
O1 Cu1 O4 78.40(7) . 2_666
N1 Cu1 O4 110.82(8) . 2_666
O7 Cu1 Co2 142.23(6) . .
O11 Cu1 Co2 43.66(5) . .
O1 Cu1 Co2 44.70(5) . .
N1 Cu1 Co2 122.50(7) . .
O4 Cu1 Co2 89.19(4) 2_666 .
C3 N1 C4 109.7(3) . .
C3 N1 C2 111.3(2) . .
C4 N1 C2 109.1(2) . .
C3 N1 Cu1 106.95(19) . .
C4 N1 Cu1 113.27(18) . .
C2 N1 Cu1 106.46(15) . .
C6 N2 C7 110.3(3) . .
C6 N2 C8 109.0(3) . .
C7 N2 C8 108.0(3) . .
C6 N2 Co1 103.63(17) . .
C7 N2 Co1 113.81(19) . .
C8 N2 Co1 111.98(19) . .
C1 O1 Cu1 109.52(14) . .
C1 O1 Co2 122.56(14) . .
Cu1 O1 Co2 95.00(7) . .
C1 O1 Co2 121.02(15) . 2_666
Cu1 O1 Co2 105.27(8) . 2_666
Co2 O1 Co2 99.48(7) . 2_666
C5 O2 Co1 111.22(18) . .
C5 O2 H2 116(3) . .
Co1 O2 H2 105(3) . .
C10 O3 Co2 126.99(17) . .
C12 O4 Co2 127.79(17) . .
C12 O4 Cu1 137.52(17) . 2_666
Co2 O4 Cu1 93.67(7) . 2_666
C14 O5 Co2 124.87(17) . .
C14 O6 Co1 132.65(18) . .
C16 O7 Cu1 129.33(18) . .
C16 O8 Co1 134.53(19) . .
C18 O9 Co1 125.81(18) . .
Cu1 O11 Co2 96.19(8) . .
Cu1 O11 Co1 118.29(9) . .
Co2 O11 Co1 119.71(8) . .
Cu1 O11 H11B 109(2) . .
Co2 O11 H11B 119(2) . .
Co1 O11 H11B 95(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.436(3) .
C1 C2 1.508(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N1 1.493(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N1 1.477(4) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 N1 1.480(4) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 O2 1.441(3) .
C5 C6 1.509(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 N2 1.481(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N2 1.483(4) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 N2 1.484(4) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.516(4) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 O3 1.281(3) .
C10 C11 1.388(4) .
C11 C12 1.415(4) .
C11 H11 0.9500 .
C12 O4 1.274(3) .
C12 C13 1.505(4) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 O6 1.238(3) .
C14 O5 1.250(3) .
C14 C15 1.548(4) .
C15 F2 1.329(3) .
C15 F1 1.339(3) .
C15 F3 1.342(4) .
C16 O8 1.228(3) .
C16 O7 1.254(3) .
C16 C17 1.541(4) .
C17 F4 1.307(4) .
C17 F5 1.322(5) .
C17 F6 1.332(5) .
C18 O10 1.238(3) .
C18 O9 1.252(3) .
C18 C19 1.545(4) .
C19 F8 1.284(9) .
C19 F8B 1.287(19) .
C19 F7 1.293(8) .
C19 F9B 1.301(15) .
C19 F9 1.311(10) .
C19 F7B 1.314(14) .
Co1 O9 2.047(2) .
Co1 O6 2.099(2) .
Co1 O11 2.1011(18) .
Co1 O8 2.107(2) .
Co1 O2 2.113(2) .
Co1 N2 2.175(2) .
Co2 O4 2.0562(18) .
Co2 O3 2.0645(18) .
Co2 O5 2.0740(18) .
Co2 O11 2.0907(18) .
Co2 O1 2.1259(17) .
Co2 O1 2.1366(17) 2_666
Co2 Cu1 3.0108(5) .
Cu1 O7 1.9460(19) .
Cu1 O11 1.9529(17) .
Cu1 O1 1.9548(18) .
Cu1 N1 2.038(2) .
Cu1 O4 2.3936(18) 2_666
O1 Co2 2.1366(17) 2_666
O2 H2 0.820(18) .
O4 Cu1 2.3936(18) 2_666
O11 H11B 0.827(18) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2 O3 0.820(18) 1.79(2) 2.601(3) 168(4)
O11 H11B O10 0.827(18) 1.97(2) 2.779(3) 165(3)
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_4
O1 C1 C2 N1 49.3(3) . .
O2 C5 C6 N2 58.5(3) . .
O3 C10 C11 C12 -1.1(4) . .
C9 C10 C11 C12 178.9(3) . .
C10 C11 C12 O4 1.9(4) . .
C10 C11 C12 C13 -179.7(3) . .
O6 C14 C15 F2 -39.7(3) . .
O5 C14 C15 F2 142.0(3) . .
O6 C14 C15 F1 -161.4(3) . .
O5 C14 C15 F1 20.3(4) . .
O6 C14 C15 F3 79.9(3) . .
O5 C14 C15 F3 -98.3(3) . .
O8 C16 C17 F4 19.0(5) . .
O7 C16 C17 F4 -161.4(3) . .
O8 C16 C17 F5 -101.8(4) . .
O7 C16 C17 F5 77.8(4) . .
O8 C16 C17 F6 141.7(3) . .
O7 C16 C17 F6 -38.8(4) . .
O10 C18 C19 F8 -143.1(11) . .
O9 C18 C19 F8 37.9(11) . .
O10 C18 C19 F8B -53(2) . .
O9 C18 C19 F8B 128(2) . .
O10 C18 C19 F7 91.5(8) . .
O9 C18 C19 F7 -87.5(8) . .
O10 C18 C19 F9B 71.9(13) . .
O9 C18 C19 F9B -107.0(13) . .
O10 C18 C19 F9 -21.3(6) . .
O9 C18 C19 F9 159.7(6) . .
O10 C18 C19 F7B -178.3(17) . .
O9 C18 C19 F7B 2.8(17) . .
O4 Co2 Cu1 O7 -173.88(11) . .
O3 Co2 Cu1 O7 -89.06(11) . .
O5 Co2 Cu1 O7 2.82(12) . .
O11 Co2 Cu1 O7 8.26(12) . .
O1 Co2 Cu1 O7 174.79(12) . .
O1 Co2 Cu1 O7 103.44(11) 2_666 .
O4 Co2 Cu1 O11 177.86(10) . .
O3 Co2 Cu1 O11 -97.32(9) . .
O5 Co2 Cu1 O11 -5.44(10) . .
O1 Co2 Cu1 O11 166.53(10) . .
O1 Co2 Cu1 O11 95.17(9) 2_666 .
O4 Co2 Cu1 O1 11.33(10) . .
O3 Co2 Cu1 O1 96.15(9) . .
O5 Co2 Cu1 O1 -171.97(10) . .
O11 Co2 Cu1 O1 -166.53(10) . .
O1 Co2 Cu1 O1 -71.36(9) 2_666 .
O4 Co2 Cu1 N1 -28.78(11) . .
O3 Co2 Cu1 N1 56.04(9) . .
O5 Co2 Cu1 N1 147.92(11) . .
O11 Co2 Cu1 N1 153.36(11) . .
O1 Co2 Cu1 N1 -40.11(10) . .
O1 Co2 Cu1 N1 -111.46(9) 2_666 .
O4 Co2 Cu1 O4 85.58(9) . 2_666
O3 Co2 Cu1 O4 170.39(7) . 2_666
O5 Co2 Cu1 O4 -97.73(8) . 2_666
O11 Co2 Cu1 O4 -92.29(9) . 2_666
O1 Co2 Cu1 O4 74.25(8) . 2_666
O1 Co2 Cu1 O4 2.89(6) 2_666 2_666
C1 C2 N1 C3 84.8(3) . .
C1 C2 N1 C4 -154.0(2) . .
C1 C2 N1 Cu1 -31.4(2) . .
O7 Cu1 N1 C3 74.39(19) . .
O11 Cu1 N1 C3 -37.1(3) . .
O1 Cu1 N1 C3 -112.11(19) . .
O4 Cu1 N1 C3 171.95(17) 2_666 .
Co2 Cu1 N1 C3 -85.09(19) . .
O7 Cu1 N1 C4 -46.6(2) . .
O11 Cu1 N1 C4 -158.1(2) . .
O1 Cu1 N1 C4 126.9(2) . .
O4 Cu1 N1 C4 51.0(2) 2_666 .
Co2 Cu1 N1 C4 153.91(19) . .
O7 Cu1 N1 C2 -166.50(16) . .
O11 Cu1 N1 C2 82.0(3) . .
O1 Cu1 N1 C2 6.99(16) . .
O4 Cu1 N1 C2 -68.94(17) 2_666 .
Co2 Cu1 N1 C2 34.01(18) . .
C5 C6 N2 C7 75.3(3) . .
C5 C6 N2 C8 -166.2(3) . .
C5 C6 N2 Co1 -46.8(3) . .
O9 Co1 N2 C6 -159.09(19) . .
O6 Co1 N2 C6 111.37(19) . .
O11 Co1 N2 C6 8.9(6) . .
O8 Co1 N2 C6 -70.96(19) . .
O2 Co1 N2 C6 19.28(18) . .
O9 Co1 N2 C7 81.1(3) . .
O6 Co1 N2 C7 -8.4(2) . .
O11 Co1 N2 C7 -110.9(5) . .
O8 Co1 N2 C7 169.3(3) . .
O2 Co1 N2 C7 -100.5(2) . .
O9 Co1 N2 C8 -41.8(2) . .
O6 Co1 N2 C8 -131.3(2) . .
O11 Co1 N2 C8 126.2(5) . .
O8 Co1 N2 C8 46.4(2) . .
O2 Co1 N2 C8 136.6(2) . .
C2 C1 O1 Cu1 -42.2(2) . .
C2 C1 O1 Co2 -151.87(16) . .
C2 C1 O1 Co2 80.4(2) . 2_666
O11 Cu1 O1 C1 -136.43(15) . .
N1 Cu1 O1 C1 19.83(15) . .
O4 Cu1 O1 C1 132.07(15) 2_666 .
Co2 Cu1 O1 C1 -127.17(17) . .
O11 Cu1 O1 Co2 -9.26(7) . .
N1 Cu1 O1 Co2 147.00(8) . .
O4 Cu1 O1 Co2 -100.77(7) 2_666 .
O11 Cu1 O1 Co2 92.00(8) . 2_666
N1 Cu1 O1 Co2 -111.74(9) . 2_666
O4 Cu1 O1 Co2 0.49(6) 2_666 2_666
Co2 Cu1 O1 Co2 101.26(8) . 2_666
O4 Co2 O1 C1 -55.09(18) . .
O3 Co2 O1 C1 33.55(18) . .
O11 Co2 O1 C1 125.77(18) . .
O1 Co2 O1 C1 -136.6(2) 2_666 .
Cu1 Co2 O1 C1 116.99(19) . .
O4 Co2 O1 Cu1 -172.08(7) . .
O3 Co2 O1 Cu1 -83.44(7) . .
O11 Co2 O1 Cu1 8.78(7) . .
O1 Co2 O1 Cu1 106.42(9) 2_666 .
O4 Co2 O1 Co2 81.50(7) . 2_666
O3 Co2 O1 Co2 170.14(7) . 2_666
O11 Co2 O1 Co2 -97.64(7) . 2_666
O1 Co2 O1 Co2 0.0 2_666 2_666
Cu1 Co2 O1 Co2 -106.42(9) . 2_666
C6 C5 O2 Co1 -38.2(3) . .
O6 Co1 O2 C5 -79.57(19) . .
O11 Co1 O2 C5 -171.00(19) . .
O8 Co1 O2 C5 97.96(19) . .
N2 Co1 O2 C5 10.80(19) . .
C11 C10 O3 Co2 -1.5(4) . .
C9 C10 O3 Co2 178.44(17) . .
O4 Co2 O3 C10 2.4(2) . .
O5 Co2 O3 C10 93.3(2) . .
O11 Co2 O3 C10 -173.4(2) . .
O1 Co2 O3 C10 -93.5(2) . .
O1 Co2 O3 C10 -42.1(4) 2_666 .
Cu1 Co2 O3 C10 -133.5(2) . .
C11 C12 O4 Co2 0.1(4) . .
C13 C12 O4 Co2 -178.38(17) . .
C11 C12 O4 Cu1 165.17(18) . 2_666
C13 C12 O4 Cu1 -13.3(4) . 2_666
O3 Co2 O4 C12 -1.7(2) . .
O5 Co2 O4 C12 -95.0(2) . .
O1 Co2 O4 C12 89.9(2) . .
O1 Co2 O4 C12 169.5(2) 2_666 .
Cu1 Co2 O4 C12 82.6(2) . .
O3 Co2 O4 Cu1 -171.67(7) . 2_666
O5 Co2 O4 Cu1 95.01(7) . 2_666
O1 Co2 O4 Cu1 -80.06(7) . 2_666
O1 Co2 O4 Cu1 -0.45(6) 2_666 2_666
Cu1 Co2 O4 Cu1 -87.40(7) . 2_666
O6 C14 O5 Co2 2.6(4) . .
C15 C14 O5 Co2 -179.45(17) . .
O4 Co2 O5 C14 138.8(2) . .
O3 Co2 O5 C14 50.3(2) . .
O11 Co2 O5 C14 -42.4(2) . .
O1 Co2 O5 C14 -138.5(2) 2_666 .
Cu1 Co2 O5 C14 -38.9(2) . .
O5 C14 O6 Co1 41.5(4) . .
C15 C14 O6 Co1 -136.5(2) . .
O9 Co1 O6 C14 72.8(3) . .
O11 Co1 O6 C14 -23.5(3) . .
O2 Co1 O6 C14 -112.5(3) . .
N2 Co1 O6 C14 166.3(3) . .
O8 C16 O7 Cu1 0.1(5) . .
C17 C16 O7 Cu1 -179.4(2) . .
O11 Cu1 O7 C16 27.7(3) . .
N1 Cu1 O7 C16 -129.2(2) . .
O4 Cu1 O7 C16 119.8(2) 2_666 .
Co2 Cu1 O7 C16 21.9(3) . .
O7 C16 O8 Co1 -10.4(5) . .
C17 C16 O8 Co1 169.1(2) . .
O9 Co1 O8 C16 -106.6(3) . .
O11 Co1 O8 C16 -10.3(3) . .
O2 Co1 O8 C16 78.7(3) . .
N2 Co1 O8 C16 159.9(3) . .
O10 C18 O9 Co1 18.3(5) . .
C19 C18 O9 Co1 -162.9(2) . .
O6 Co1 O9 C18 -111.6(2) . .
O11 Co1 O9 C18 -20.2(3) . .
O8 Co1 O9 C18 70.7(3) . .
N2 Co1 O9 C18 157.7(2) . .
O7 Cu1 O11 Co2 -174.89(7) . .
O1 Cu1 O11 Co2 9.44(7) . .
N1 Cu1 O11 Co2 -65.2(2) . .
O4 Cu1 O11 Co2 87.79(7) 2_666 .
O7 Cu1 O11 Co1 -46.25(11) . .
O1 Cu1 O11 Co1 138.08(10) . .
N1 Cu1 O11 Co1 63.4(2) . .
O4 Cu1 O11 Co1 -143.57(9) 2_666 .
Co2 Cu1 O11 Co1 128.64(13) . .
O3 Co2 O11 Cu1 82.54(8) . .
O5 Co2 O11 Cu1 176.03(7) . .
O1 Co2 O11 Cu1 -8.80(7) . .
O1 Co2 O11 Cu1 -88.07(7) 2_666 .
O3 Co2 O11 Co1 -45.10(10) . .
O5 Co2 O11 Co1 48.39(10) . .
O1 Co2 O11 Co1 -136.44(10) . .
O1 Co2 O11 Co1 144.30(9) 2_666 .
Cu1 Co2 O11 Co1 -127.64(13) . .
O9 Co1 O11 Cu1 127.03(11) . .
O6 Co1 O11 Cu1 -143.32(10) . .
O8 Co1 O11 Cu1 38.62(11) . .
O2 Co1 O11 Cu1 -51.17(10) . .
N2 Co1 O11 Cu1 -40.9(5) . .
O9 Co1 O11 Co2 -116.36(10) . .
O6 Co1 O11 Co2 -26.71(10) . .
O8 Co1 O11 Co2 155.23(10) . .
O2 Co1 O11 Co2 65.45(10) . .
N2 Co1 O11 Co2 75.7(5) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168349092
