#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:46:44 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551239.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_1551239
loop_
_publ_author_name
'Fugu, Mohammed B.'
'Ellaby, Rebecca J.'
'O'Connor, Helen M'
'Pitak, Mateusz B.'
'Klooster, Wim'
'Horton, Peter N.'
'Coles, Simon J.'
'Al-Mashhadani, Mohammed H'
'Perepichka, Igor F.'
'Brechin, Euan K.'
'Jones, Leigh F.'
_publ_section_title
;
 Mono- and ditopic hydroxamate ligands towards discrete and extended
 network architectures.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10180
_journal_page_last               10190
_journal_paper_doi               10.1039/c9dt01531k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'c32 H32 N10 O14 Cu5 (H6 O3)'
_chemical_formula_sum            'C32 H38 Cu5 N10 O17'
_chemical_formula_weight         1152.37
_chemical_name_common            '[Cu5].3H2O'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-20 deposited with the CCDC.    2019-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                91.179(4)
_cell_angle_beta                 106.814(5)
_cell_angle_gamma                108.726(5)
_cell_formula_units_Z            2
_cell_length_a                   11.3704(6)
_cell_length_b                   13.3009(7)
_cell_length_c                   14.8558(8)
_cell_measurement_reflns_used    9598
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      30.5300
_cell_measurement_theta_min      2.0930
_cell_volume                     2020.8(2)
_computing_cell_refinement       'crysalispro 1.171.39.46 (rigaku od, 2018)'
_computing_data_collection       'crysalispro 1.171.39.46 (rigaku od, 2018)'
_computing_data_reduction        'crysalispro 1.171.39.46 (rigaku od, 2018)'
_computing_molecular_graphics
'ORTEX - P. McArdle, J.Appl.Cryst.,1995,28,65-65.'
_computing_publication_material
'Oscail - P. McArdle, J.Appl.Cryst.,2017,50,320-326.'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT - G.M.Sheldrick,Acta Crystallogr.A71(2015)3-8.'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'xtalab afc12 (rcd3): kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33372
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         1.991
_diffrn_source                   'rotating-anode x-ray tube'
_exptl_absorpt_coefficient_mu    2.676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
crysalispro 1.171.39.46 (rigaku oxford diffraction, 2018) 
empirical absorption correction using spherical harmonics, 
 implemented in scale3 abspack scaling algorithm. 
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1150
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0584P)²+7.0773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6159
_reflns_number_total             7391
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01531k2.cif
_cod_data_source_block           bfm56d
_cod_depositor_comments
'Adding full bibliography for 1551234--1551240.cif.'
_cod_database_code               1551239
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.500000 0.500000 0.000000 0.0122(2) Uani 1 2 d S . P
O1 O 0.6603(3) 0.5940(3) 0.0861(2) 0.0146(7) Uani 1 1 d . . .
N1 N 0.6921(4) 0.5707(3) 0.1796(3) 0.0147(9) Uani 1 1 d . . .
C1 C 0.7403(5) 0.6565(4) 0.2414(4) 0.0160(11) Uani 1 1 d . . .
Cu2 Cu 0.67350(6) 0.74104(5) 0.07951(4) 0.01447(16) Uani 1 1 d . . .
O2 O 0.7530(3) 0.7509(3) 0.2165(3) 0.0165(8) Uani 1 1 d . . .
N2 N 0.7746(4) 0.4535(4) 0.3152(3) 0.0172(10) Uani 1 1 d . . .
H2 H 0.756830 0.391979 0.350626 0.021 Uiso 1 1 calc R U .
C2 C 0.7819(5) 0.6419(4) 0.3432(4) 0.0151(11) Uani 1 1 d . . .
Cu3 Cu 0.37773(6) 0.57697(5) -0.19753(4) 0.01451(16) Uani 1 1 d . . .
O3 O 0.4629(3) 0.7277(3) -0.1983(2) 0.0170(8) Uani 1 1 d . . .
N3 N 0.6694(4) 0.8889(4) 0.0762(3) 0.0198(10) Uani 1 1 d . . .
H3A H 0.742209 0.933453 0.130154 0.024 Uiso 1 1 calc R U .
C3 C 0.8015(5) 0.7279(4) 0.4084(4) 0.0178(11) Uani 1 1 d . . .
H3 H 0.791986 0.790677 0.386429 0.021 Uiso 1 1 calc R U .
Cu4 Cu -0.12760(6) -0.25828(5) -0.04038(4) 0.01327(16) Uani 1 1 d . . .
O4 O 0.5307(3) 0.5978(3) -0.0918(2) 0.0141(7) Uani 1 1 d . . .
N4 N 0.5965(4) 0.7071(3) -0.0582(3) 0.0139(9) Uani 1 1 d . . .
C4 C 0.8346(5) 0.7213(5) 0.5046(4) 0.0214(12) Uani 1 1 d . . .
H4 H 0.846507 0.779038 0.546785 0.026 Uiso 1 1 calc R U .
Cu5 Cu 0.05754(6) -0.00945(5) 0.22791(4) 0.01329(16) Uani 1 1 d . . .
O5 O 0.4073(4) 0.6167(4) 0.0621(3) 0.0390(12) Uani 1 1 d . . .
N5 N 0.2979(5) 0.6166(4) 0.0080(4) 0.0294(12) Uani 1 1 d . . .
C5 C 0.8499(5) 0.6291(5) 0.5379(4) 0.0223(12) Uani 1 1 d . . .
H5 H 0.872492 0.624339 0.602650 0.027 Uiso 1 1 calc R U .
Cu6 Cu 0.000000 0.000000 0.000000 0.0125(2) Uani 1 2 d S . P
O6 O 0.2002(4) 0.5869(4) 0.0355(4) 0.0394(12) Uani 1 1 d . . .
N6 N 0.1828(4) 0.3895(3) 0.1306(3) 0.0159(9) Uani 1 1 d . . .
H6A H 0.215426 0.451465 0.098881 0.019 Uiso 1 1 calc R U .
C6 C 0.8314(5) 0.5432(4) 0.4745(4) 0.0198(12) Uani 1 1 d . . .
H6 H 0.842781 0.481245 0.497358 0.024 Uiso 1 1 calc R U .
O7 O 0.2883(4) 0.6481(4) -0.0732(3) 0.0348(11) Uani 1 1 d . . .
N7 N 0.1329(4) 0.1759(3) 0.1454(3) 0.0148(9) Uani 1 1 d . . .
C7 C 0.7964(5) 0.5482(4) 0.3778(4) 0.0178(11) Uani 1 1 d . . .
O8 O 0.0495(4) 0.0688(3) 0.1226(2) 0.0172(8) Uani 1 1 d . . .
N8 N 0.0385(4) -0.1059(3) 0.3280(3) 0.0162(9) Uani 1 1 d . . .
H8 H -0.055493 -0.145919 0.309962 0.019 Uiso 1 1 calc R U .
C8 C 0.8890(6) 0.4589(6) 0.2867(5) 0.0326(15) Uani 1 1 d . . .
H8A H 0.901035 0.511362 0.243731 0.049 Uiso 1 1 calc R U .
H8B H 0.875950 0.390209 0.255914 0.049 Uiso 1 1 calc R U .
H8C H 0.965018 0.478490 0.341730 0.049 Uiso 1 1 calc R U .
O9 O 0.1732(3) 0.1300(3) 0.2953(2) 0.0153(8) Uani 1 1 d . . .
N9 N -0.0192(4) -0.1381(3) 0.1382(3) 0.0130(9) Uani 1 1 d . . .
C9 C 0.6808(5) 0.9411(4) -0.0071(4) 0.0178(11) Uani 1 1 d . . .
O10 O -0.0871(3) -0.1308(3) 0.0438(2) 0.0139(7) Uani 1 1 d . . .
N10 N -0.1425(5) 0.0952(4) 0.2817(4) 0.0309(12) Uani 1 1 d . . .
C10 C 0.7452(5) 1.0510(5) 0.0047(4) 0.0218(12) Uani 1 1 d . . .
H10 H 0.783871 1.088213 0.065416 0.026 Uiso 1 1 calc R U .
O11 O -0.0540(3) -0.3077(3) 0.0772(2) 0.0150(8) Uani 1 1 d . . .
C11 C 0.7524(5) 1.1056(5) -0.0729(4) 0.0239(13) Uani 1 1 d . . .
H11 H 0.797095 1.178975 -0.064162 0.029 Uiso 1 1 calc R U .
O12 O -0.1373(4) 0.0079(3) 0.2506(3) 0.0239(9) Uani 1 1 d . . .
C12 C 0.6927(5) 1.0507(5) -0.1637(4) 0.0225(12) Uani 1 1 d . . .
H12 H 0.696283 1.087110 -0.216154 0.027 Uiso 1 1 calc R U .
O13 O -0.1263(8) 0.1711(5) 0.2360(5) 0.080(2) Uani 1 1 d . . .
C13 C 0.6281(5) 0.9416(5) -0.1757(4) 0.0200(12) Uani 1 1 d . . .
H13 H 0.587969 0.905366 -0.236795 0.024 Uiso 1 1 calc R U .
O14 O -0.1512(6) 0.1088(4) 0.3597(3) 0.0561(16) Uani 1 1 d . . .
C14 C 0.6215(5) 0.8844(4) -0.0989(4) 0.0176(11) Uani 1 1 d . . .
C15 C 0.5548(5) 0.7675(4) -0.1189(4) 0.0149(11) Uani 1 1 d . . .
C16 C 0.5467(6) 0.8866(6) 0.0948(5) 0.0328(15) Uani 1 1 d . . .
H16A H 0.543953 0.957927 0.098855 0.049 Uiso 1 1 calc R U .
H16B H 0.544350 0.858365 0.153457 0.049 Uiso 1 1 calc R U .
H16C H 0.472643 0.842102 0.044081 0.049 Uiso 1 1 calc R U .
O17 O 0.6947(5) 0.2363(4) 0.3629(4) 0.0459(12) Uiso 1 1 d . . .
C17 C 0.1901(5) 0.1994(4) 0.2364(4) 0.0138(11) Uani 1 1 d . . .
O18 O 0.589(2) 0.9025(17) 0.3931(16) 0.293(10) Uiso 1 1 d . . .
C18 C 0.2833(5) 0.3097(4) 0.2703(4) 0.0143(11) Uani 1 1 d . . .
O19 O 0.501(2) 0.9376(17) -0.4235(16) 0.303(10) Uiso 1 1 d . . .
C19 C 0.3797(5) 0.3246(4) 0.3575(4) 0.0187(12) Uani 1 1 d . . .
H19 H 0.379791 0.266808 0.391622 0.022 Uiso 1 1 calc R U .
C20 C 0.4741(5) 0.4225(5) 0.3939(4) 0.0214(12) Uani 1 1 d . . .
H20 H 0.537288 0.431097 0.452332 0.026 Uiso 1 1 calc R U .
C21 C 0.4742(5) 0.5083(5) 0.3428(4) 0.0236(13) Uani 1 1 d . . .
H21 H 0.537944 0.574981 0.367027 0.028 Uiso 1 1 calc R U .
C22 C 0.3802(5) 0.4955(4) 0.2560(4) 0.0195(12) Uani 1 1 d . . .
H22 H 0.381985 0.553318 0.221657 0.023 Uiso 1 1 calc R U .
C23 C 0.2833(5) 0.3970(4) 0.2198(4) 0.0153(11) Uani 1 1 d . . .
C24 C 0.0596(6) 0.3909(5) 0.1443(4) 0.0270(13) Uani 1 1 d . . .
H24A H 0.022068 0.327663 0.170605 0.040 Uiso 1 1 calc R U .
H24B H -0.000528 0.392875 0.084380 0.040 Uiso 1 1 calc R U .
H24C H 0.077356 0.453057 0.186863 0.040 Uiso 1 1 calc R U .
C25 C -0.0083(5) -0.2332(4) 0.1467(3) 0.0100(10) Uani 1 1 d . . .
C26 C 0.0715(5) -0.2489(4) 0.2409(4) 0.0139(11) Uani 1 1 d . . .
C27 C 0.1299(6) -0.3258(5) 0.2404(4) 0.0239(13) Uani 1 1 d . . .
H27 H 0.111350 -0.368054 0.184007 0.029 Uiso 1 1 calc R U .
C28 C 0.2148(6) -0.3408(5) 0.3219(4) 0.0311(15) Uani 1 1 d . . .
H28 H 0.254705 -0.391450 0.319863 0.037 Uiso 1 1 calc R U .
C29 C 0.2406(6) -0.2807(5) 0.4063(4) 0.0278(14) Uani 1 1 d . . .
H29 H 0.296868 -0.291360 0.461633 0.033 Uiso 1 1 calc R U .
C30 C 0.1819(6) -0.2041(4) 0.4082(4) 0.0217(12) Uani 1 1 d . . .
H30 H 0.199318 -0.163474 0.465301 0.026 Uiso 1 1 calc R U .
C31 C 0.0979(5) -0.1873(4) 0.3264(4) 0.0170(11) Uani 1 1 d . . .
C32 C 0.0698(6) -0.0464(4) 0.4218(4) 0.0210(12) Uani 1 1 d . . .
H32A H 0.053435 -0.096036 0.466469 0.031 Uiso 1 1 calc R U .
H32B H 0.016039 -0.002646 0.417115 0.031 Uiso 1 1 calc R U .
H32C H 0.160198 -0.001730 0.442822 0.031 Uiso 1 1 calc R U .
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'
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
O1 Cu1 O1 180.0 . 2_665
O1 Cu1 O4 93.25(14) . 2_665
O1 Cu1 O4 86.75(14) 2_665 2_665
O1 Cu1 O4 86.75(14) . .
O1 Cu1 O4 93.25(14) 2_665 .
O4 Cu1 O4 180.0 2_665 .
O1 Cu1 O5 83.17(16) . .
O1 Cu1 O5 96.83(16) 2_665 .
O4 Cu1 O5 92.06(15) 2_665 .
O4 Cu1 O5 87.94(15) . .
O1 Cu1 O5 96.83(16) . 2_665
O1 Cu1 O5 83.17(15) 2_665 2_665
O4 Cu1 O5 87.94(15) 2_665 2_665
O4 Cu1 O5 92.06(15) . 2_665
O5 Cu1 O5 180.0 . 2_665
N1 O1 Cu1 116.5(3) . .
N1 O1 Cu2 112.0(3) . .
Cu1 O1 Cu2 111.39(17) . .
C1 N1 O1 112.5(4) . .
C1 N1 Cu3 129.4(4) . 2_665
O1 N1 Cu3 116.2(3) . 2_665
O2 C1 N1 122.3(5) . .
O2 C1 C2 120.4(5) . .
N1 C1 C2 117.3(5) . .
O1 Cu2 O2 81.95(14) . .
O1 Cu2 N4 88.50(16) . .
O2 Cu2 N4 170.28(17) . .
O1 Cu2 N3 173.85(17) . .
O2 Cu2 N3 97.34(17) . .
N4 Cu2 N3 92.34(18) . .
C1 O2 Cu2 110.1(3) . .
C7 N2 C8 112.7(4) . .
C7 N2 Cu3 114.1(3) . 2_665
C8 N2 Cu3 107.7(4) . 2_665
C7 N2 H2 107.4 . .
C8 N2 H2 107.4 . .
Cu3 N2 H2 107.4 2_665 .
C7 C2 C3 118.3(5) . .
C7 C2 C1 125.1(5) . .
C3 C2 C1 116.5(5) . .
O4 Cu3 N1 90.79(16) . 2_665
O4 Cu3 O3 81.93(15) . .
N1 Cu3 O3 172.32(17) 2_665 .
O4 Cu3 N2 174.02(17) . 2_665
N1 Cu3 N2 87.41(18) 2_665 2_665
O3 Cu3 N2 100.08(17) . 2_665
C15 O3 Cu3 109.9(3) . .
C9 N3 C16 110.2(4) . .
C9 N3 Cu2 118.8(3) . .
C16 N3 Cu2 106.6(4) . .
C9 N3 H3A 106.9 . .
C16 N3 H3A 106.9 . .
Cu2 N3 H3A 106.9 . .
C4 C3 C2 121.4(5) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
N7 Cu4 O10 89.93(16) 2 .
N7 Cu4 O11 158.36(17) 2 .
O10 Cu4 O11 82.02(14) . .
N7 Cu4 N6 88.91(18) 2 2
O10 Cu4 N6 175.74(16) . 2
O11 Cu4 N6 100.47(16) . 2
N4 O4 Cu3 111.1(3) . .
N4 O4 Cu1 117.9(3) . .
Cu3 O4 Cu1 112.90(17) . .
C15 N4 O4 111.5(4) . .
C15 N4 Cu2 127.8(4) . .
O4 N4 Cu2 115.4(3) . .
C5 C4 C3 119.8(5) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
O8 Cu5 N9 87.36(16) . .
O8 Cu5 O9 81.88(14) . .
N9 Cu5 O9 161.88(17) . .
O8 Cu5 N8 171.33(17) . .
N9 Cu5 N8 86.54(17) . .
O9 Cu5 N8 105.54(16) . .
O8 Cu5 O12 94.12(15) . .
N9 Cu5 O12 100.05(15) . .
O9 Cu5 O12 95.25(14) . .
N8 Cu5 O12 80.91(16) . .
N5 O5 Cu1 114.9(4) . .
O6 N5 O5 119.5(5) . .
O6 N5 O7 120.0(5) . .
O5 N5 O7 120.5(5) . .
C4 C5 C6 119.7(5) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
O8 Cu6 O8 180.0 . 2
O8 Cu6 O10 91.78(14) . 2
O8 Cu6 O10 88.22(14) 2 2
O8 Cu6 O10 88.23(14) . .
O8 Cu6 O10 91.77(14) 2 .
O10 Cu6 O10 180.0 2 .
C23 N6 C24 112.5(4) . .
C23 N6 Cu4 116.1(3) . 2
C24 N6 Cu4 103.9(3) . 2
C23 N6 H6A 108.0 . .
C24 N6 H6A 108.0 . .
Cu4 N6 H6A 108.0 2 .
C7 C6 C5 121.1(5) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C17 N7 O8 110.9(4) . .
C17 N7 Cu4 133.8(4) . 2
O8 N7 Cu4 115.0(3) . 2
C6 C7 C2 119.7(5) . .
C6 C7 N2 118.0(5) . .
C2 C7 N2 122.3(5) . .
N7 O8 Cu6 119.8(3) . .
N7 O8 Cu5 113.7(3) . .
Cu6 O8 Cu5 120.95(18) . .
C31 N8 C32 115.9(4) . .
C31 N8 Cu5 113.4(3) . .
C32 N8 Cu5 112.5(3) . .
C31 N8 H8 104.5 . .
C32 N8 H8 104.5 . .
Cu5 N8 H8 104.5 . .
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 . .
C17 O9 Cu5 110.4(3) . .
C25 N9 O10 111.2(4) . .
C25 N9 Cu5 130.5(3) . .
O10 N9 Cu5 117.9(3) . .
C10 C9 C14 119.9(5) . .
C10 C9 N3 118.5(5) . .
C14 C9 N3 121.5(5) . .
N9 O10 Cu4 112.0(3) . .
N9 O10 Cu6 112.0(3) . .
Cu4 O10 Cu6 113.68(17) . .
O14 N10 O13 118.5(6) . .
O14 N10 O12 121.4(5) . .
O13 N10 O12 119.8(5) . .
C11 C10 C9 120.8(5) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C25 O11 Cu4 111.3(3) . .
C10 C11 C12 119.8(6) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
N10 O12 Cu5 123.2(4) . .
C13 C12 C11 119.6(5) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C12 C13 C14 121.8(5) . .
C12 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C13 C14 C9 118.2(5) . .
C13 C14 C15 117.7(5) . .
C9 C14 C15 124.1(5) . .
O3 C15 N4 122.1(5) . .
O3 C15 C14 119.1(5) . .
N4 C15 C14 118.7(5) . .
N3 C16 H16A 109.5 . .
N3 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N3 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O9 C17 N7 122.8(5) . .
O9 C17 C18 120.5(4) . .
N7 C17 C18 116.6(5) . .
C23 C18 C19 118.9(5) . .
C23 C18 C17 124.6(5) . .
C19 C18 C17 116.6(5) . .
C20 C19 C18 121.5(5) . .
C20 C19 H19 119.2 . .
C18 C19 H19 119.2 . .
C19 C20 C21 119.2(5) . .
C19 C20 H20 120.4 . .
C21 C20 H20 120.4 . .
C22 C21 C20 120.4(5) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C21 C22 C23 120.4(5) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C22 C23 C18 119.6(5) . .
C22 C23 N6 118.1(5) . .
C18 C23 N6 122.3(4) . .
N6 C24 H24A 109.5 . .
N6 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N6 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O11 C25 N9 123.1(4) . .
O11 C25 C26 119.9(4) . .
N9 C25 C26 116.8(4) . .
C27 C26 C31 119.0(5) . .
C27 C26 C25 116.2(5) . .
C31 C26 C25 124.7(5) . .
C28 C27 C26 121.3(5) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C29 C28 C27 120.0(5) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C30 119.6(5) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
C31 C30 C29 120.9(5) . .
C31 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C30 C31 C26 119.3(5) . .
C30 C31 N8 121.0(5) . .
C26 C31 N8 119.7(5) . .
N8 C32 H32A 109.5 . .
N8 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N8 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.909(3) .
Cu1 O1 1.909(3) 2_665
Cu1 O4 1.931(3) 2_665
Cu1 O4 1.931(3) .
Cu1 O5 2.435(4) .
Cu1 O5 2.435(5) 2_665
O1 N1 1.399(5) .
O1 Cu2 1.919(4) .
N1 C1 1.307(7) .
N1 Cu3 1.924(4) 2_665
C1 O2 1.291(6) .
C1 C2 1.486(7) .
Cu2 O2 1.955(4) .
Cu2 N4 1.957(4) .
Cu2 N3 1.984(5) .
N2 C7 1.459(7) .
N2 C8 1.462(7) .
N2 Cu3 1.997(4) 2_665
N2 H2 0.9800 .
C2 C7 1.398(8) .
C2 C3 1.400(7) .
Cu3 O4 1.914(3) .
Cu3 O3 1.929(4) .
O3 C15 1.291(6) .
N3 C9 1.449(7) .
N3 C16 1.490(7) .
N3 H3A 0.9800 .
C3 C4 1.382(8) .
C3 H3 0.9300 .
Cu4 N7 1.923(4) 2
Cu4 O10 1.932(3) .
Cu4 O11 1.933(4) .
Cu4 N6 1.987(4) 2
O4 N4 1.406(5) .
N4 C15 1.308(7) .
C4 C5 1.375(8) .
C4 H4 0.9300 .
Cu5 O8 1.893(4) .
Cu5 N9 1.934(4) .
Cu5 O9 1.941(3) .
Cu5 N8 1.997(4) .
Cu5 O12 2.415(4) .
O5 N5 1.271(7) .
N5 O6 1.242(7) .
N5 O7 1.272(7) .
C5 C6 1.387(8) .
C5 H5 0.9300 .
Cu6 O8 1.866(3) .
Cu6 O8 1.866(3) 2
Cu6 O10 1.935(3) 2
Cu6 O10 1.935(3) .
N6 C23 1.455(7) .
N6 C24 1.478(7) .
N6 H6A 0.9800 .
C6 C7 1.385(8) .
C6 H6 0.9300 .
N7 C17 1.300(7) .
N7 O8 1.404(5) .
N8 C31 1.452(7) .
N8 C32 1.478(7) .
N8 H8 0.9800 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
O9 C17 1.293(6) .
N9 C25 1.315(6) .
N9 O10 1.413(5) .
C9 C10 1.389(8) .
C9 C14 1.408(8) .
N10 O14 1.206(7) .
N10 O13 1.222(7) .
N10 O12 1.266(6) .
C10 C11 1.383(8) .
C10 H10 0.9300 .
O11 C25 1.277(6) .
C11 C12 1.388(8) .
C11 H11 0.9300 .
C12 C13 1.380(8) .
C12 H12 0.9300 .
C13 C14 1.391(8) .
C13 H13 0.9300 .
C14 C15 1.475(7) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.480(7) .
C18 C23 1.395(7) .
C18 C19 1.395(7) .
C19 C20 1.370(8) .
C19 H19 0.9300 .
C20 C21 1.384(9) .
C20 H20 0.9300 .
C21 C22 1.383(8) .
C21 H21 0.9300 .
C22 C23 1.385(7) .
C22 H22 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.492(7) .
C26 C27 1.387(7) .
C26 C31 1.398(7) .
C27 C28 1.375(8) .
C27 H27 0.9300 .
C28 C29 1.375(8) .
C28 H28 0.9300 .
C29 C30 1.390(8) .
C29 H29 0.9300 .
C30 C31 1.384(8) .
C30 H30 0.9300 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
