#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:02:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179773 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/69/7006953.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_7006953
loop_
_publ_author_name
'Doyle, Robert P.'
'Julve, Miguel'
'Lloret, Francesc'
'Nieuwenhuyzen, Mark'
'Kruger, Paul E.'
_publ_section_title
;
 Hydrogen-bond tuning of ferromagnetic interactions: synthesis,
 structure and magnetic properties of polynuclear copper(II) complexes
 incorporating p-block oxo-anions.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2081
_journal_page_last               2088
_journal_paper_doi               10.1039/b515889c
_journal_year                    2006
_chemical_formula_sum            'C32 H48 Cu3 N6 O19'
_chemical_formula_weight         1011.38
_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-97
_cell_angle_alpha                95.740(10)
_cell_angle_beta                 97.550(10)
_cell_angle_gamma                106.710(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7390(10)
_cell_length_b                   13.4550(10)
_cell_length_c                   18.4430(10)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      5.34
_cell_volume                     2037.2(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0118
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7683
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.8667
_exptl_absorpt_correction_T_min  0.3693
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Psi Scans'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.72
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0409
_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)+(0.0675P)²+3.1492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                6246
_reflns_number_total             7169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b515889c.txt
_cod_data_source_block           1
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006953
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
Cu1 Cu 0.61941(5) 1.00056(3) 0.95339(2) 0.01428(11) Uani 1 1 d . . .
Cu2 Cu 0.43885(4) 0.81744(3) 0.74062(2) 0.01301(11) Uani 1 1 d . . .
Cu3 Cu -0.10362(4) 0.54761(3) 0.53813(2) 0.01175(11) Uani 1 1 d . . .
N1A N 0.7796(3) 0.9250(2) 0.93708(15) 0.0177(6) Uani 1 1 d . . .
C2A C 0.7703(4) 0.8290(3) 0.95420(19) 0.0220(7) Uani 1 1 d . . .
H2A H 0.6804 0.7924 0.9751 0.026 Uiso 1 1 calc R . .
C3A C 0.8877(5) 0.7819(3) 0.9422(2) 0.0286(8) Uani 1 1 d . . .
H3A H 0.8786 0.7137 0.9544 0.034 Uiso 1 1 calc R . .
C4A C 1.0190(5) 0.8358(3) 0.9122(2) 0.0301(9) Uani 1 1 d . . .
H4A H 1.1013 0.8049 0.9038 0.036 Uiso 1 1 calc R . .
C5A C 1.0297(4) 0.9351(3) 0.89451(19) 0.0254(8) Uani 1 1 d . . .
H5A H 1.1193 0.9733 0.8741 0.030 Uiso 1 1 calc R . .
C6A C 0.9068(4) 0.9775(3) 0.90720(18) 0.0196(7) Uani 1 1 d . . .
C7A C 0.9029(4) 1.0821(3) 0.88999(18) 0.0203(7) Uani 1 1 d . . .
C8A C 1.0222(5) 1.1486(3) 0.8592(2) 0.0286(8) Uani 1 1 d . . .
H8A H 1.1127 1.1286 0.8473 0.034 Uiso 1 1 calc R . .
C9A C 1.0054(5) 1.2449(3) 0.8464(2) 0.0349(10) Uani 1 1 d . . .
H9A H 1.0853 1.2921 0.8256 0.042 Uiso 1 1 calc R . .
C10A C 0.8736(5) 1.2722(3) 0.8637(2) 0.0353(9) Uani 1 1 d . . .
H10A H 0.8612 1.3381 0.8549 0.042 Uiso 1 1 calc R . .
C11A C 0.7583(5) 1.2019(3) 0.8942(2) 0.0262(8) Uani 1 1 d . . .
H11A H 0.6662 1.2201 0.9059 0.031 Uiso 1 1 calc R . .
N12A N 0.7743(3) 1.1094(2) 0.90759(15) 0.0189(6) Uani 1 1 d . . .
N1B N 0.5288(3) 0.7015(2) 0.76629(15) 0.0185(6) Uani 1 1 d . . .
C2B C 0.4485(5) 0.6144(3) 0.79189(19) 0.0240(8) Uani 1 1 d . . .
H2B H 0.3400 0.6054 0.7992 0.029 Uiso 1 1 calc R . .
C3B C 0.5189(6) 0.5381(3) 0.8077(2) 0.0334(9) Uani 1 1 d . . .
H3B H 0.4614 0.4788 0.8277 0.040 Uiso 1 1 calc R . .
C4B C 0.6740(5) 0.5487(3) 0.7943(2) 0.0349(10) Uani 1 1 d . . .
H4B H 0.7225 0.4953 0.8030 0.042 Uiso 1 1 calc R . .
C5B C 0.7587(5) 0.6382(3) 0.7679(2) 0.0292(9) Uani 1 1 d . . .
H5B H 0.8659 0.6474 0.7586 0.035 Uiso 1 1 calc R . .
C6B C 0.6819(4) 0.7135(3) 0.75548(18) 0.0200(7) Uani 1 1 d . . .
C7B C 0.7606(4) 0.8140(3) 0.73017(18) 0.0186(7) Uani 1 1 d . . .
C8B C 0.9183(4) 0.8441(3) 0.71628(19) 0.0276(8) Uani 1 1 d . . .
H8B H 0.9831 0.7986 0.7215 0.033 Uiso 1 1 calc R . .
C9B C 0.9802(4) 0.9416(3) 0.6946(2) 0.0323(9) Uani 1 1 d . . .
H9B H 1.0884 0.9639 0.6853 0.039 Uiso 1 1 calc R . .
C10B C 0.8830(5) 1.0056(3) 0.6866(2) 0.0300(9) Uani 1 1 d . . .
H10B H 0.9228 1.0722 0.6712 0.036 Uiso 1 1 calc R . .
C11B C 0.7269(4) 0.9715(3) 0.70116(19) 0.0219(7) Uani 1 1 d . . .
H11B H 0.6603 1.0159 0.6958 0.026 Uiso 1 1 calc R . .
N12B N 0.6659(3) 0.8775(2) 0.72276(15) 0.0166(6) Uani 1 1 d . . .
N1C N -0.1801(3) 0.6757(2) 0.53238(14) 0.0147(6) Uani 1 1 d . . .
C2C C -0.1025(4) 0.7656(3) 0.50808(18) 0.0181(7) Uani 1 1 d . . .
H2C H -0.0002 0.7725 0.4934 0.022 Uiso 1 1 calc R . .
C3C C -0.1671(4) 0.8471(3) 0.50396(19) 0.0215(7) Uani 1 1 d . . .
H3C H -0.1106 0.9086 0.4859 0.026 Uiso 1 1 calc R . .
C4C C -0.3147(4) 0.8391(3) 0.52622(19) 0.0216(7) Uani 1 1 d . . .
H4C H -0.3607 0.8949 0.5238 0.026 Uiso 1 1 calc R . .
C5C C -0.3945(4) 0.7480(3) 0.55226(18) 0.0184(7) Uani 1 1 d . . .
H5C H -0.4956 0.7407 0.5683 0.022 Uiso 1 1 calc R . .
C6C C -0.3239(4) 0.6679(3) 0.55441(16) 0.0138(6) Uani 1 1 d . . .
C7C C -0.3979(4) 0.5675(2) 0.58040(16) 0.0130(6) Uani 1 1 d . . .
C8C C -0.5458(4) 0.5429(3) 0.60578(18) 0.0178(7) Uani 1 1 d . . .
H8C H -0.6071 0.5908 0.6060 0.021 Uiso 1 1 calc R . .
C9C C -0.6017(4) 0.4473(3) 0.63071(19) 0.0203(7) Uani 1 1 d . . .
H9C H -0.7019 0.4289 0.6486 0.024 Uiso 1 1 calc R . .
C10C C -0.5096(4) 0.3788(3) 0.62926(19) 0.0209(7) Uani 1 1 d . . .
H10C H -0.5449 0.3135 0.6470 0.025 Uiso 1 1 calc R . .
C11C C -0.3668(4) 0.4065(3) 0.60188(18) 0.0173(7) Uani 1 1 d . . .
H11C H -0.3057 0.3585 0.5998 0.021 Uiso 1 1 calc R . .
N12C N -0.3103(3) 0.4995(2) 0.57782(14) 0.0136(5) Uani 1 1 d . . .
O1 O 0.4895(3) 1.09011(17) 0.98009(12) 0.0176(5) Uani 1 1 d . . .
H1O H 0.4196 1.0796 0.9322 0.026 Uiso 1 1 d R . .
O2 O 0.0719(3) 0.59073(16) 0.48156(12) 0.0134(4) Uani 1 1 d . . .
H2O H 0.1469 0.6388 0.5132 0.020 Uiso 1 1 d R . .
C1 C 0.3953(4) 0.9791(2) 0.80833(17) 0.0144(7) Uani 1 1 d . . .
O11 O 0.3612(3) 1.06096(18) 0.83204(13) 0.0204(5) Uani 1 1 d . . .
O12 O 0.3823(3) 0.94916(17) 0.73813(12) 0.0156(5) Uani 1 1 d . . .
O13 O 0.4443(3) 0.92096(17) 0.85205(12) 0.0157(5) Uani 1 1 d . . .
C2 C 0.1686(4) 0.6840(2) 0.66329(18) 0.0138(6) Uani 1 1 d . . .
O21 O 0.2532(3) 0.71681(17) 0.61377(12) 0.0174(5) Uani 1 1 d . . .
O22 O 0.2179(3) 0.72882(18) 0.73157(13) 0.0177(5) Uani 1 1 d . . .
O23 O 0.0376(3) 0.60709(18) 0.64843(12) 0.0188(5) Uani 1 1 d . . .
O1W O 0.3747(3) 1.08283(19) 0.63975(13) 0.0245(5) Uani 1 1 d . . .
H1W1 H 0.3101 1.1163 0.6502 0.037 Uiso 1 1 d R . .
H1W2 H 0.3688 1.0420 0.6737 0.037 Uiso 1 1 d R . .
O2W O 0.9708(3) 1.3155(2) 0.64472(15) 0.0236(6) Uani 1 1 d . . .
H2W1 H 0.969(5) 1.348(4) 0.607(3) 0.035 Uiso 1 1 d . . .
H2W2 H 0.891(6) 1.274(4) 0.641(3) 0.035 Uiso 1 1 d . . .
O3W O 0.6702(3) 1.2616(2) 1.07963(15) 0.0322(6) Uani 1 1 d . . .
H3W1 H 0.6185 1.2112 1.0343 0.048 Uiso 1 1 d R . .
H3W2 H 0.6408 1.2230 1.1278 0.048 Uiso 1 1 d R . .
O4W O 0.0099(4) 0.4835(2) 0.75740(14) 0.0333(6) Uani 1 1 d . . .
H4W1 H 0.0085 0.5258 0.7203 0.050 Uiso 1 1 d R . .
H4W2 H -0.0104 0.4274 0.7300 0.050 Uiso 1 1 d R . .
O5W O 1.1943(3) 1.2096(2) 0.68394(15) 0.0297(6) Uani 1 1 d . . .
H5W1 H 1.2477 1.2419 0.7280 0.045 Uiso 1 1 d R . .
H5W2 H 1.1236 1.2377 0.6654 0.045 Uiso 1 1 d R . .
O6W O 0.6832(3) 1.1612(2) 0.60310(15) 0.0328(6) Uani 1 1 d . . .
H6W1 H 0.6692 1.1396 0.5520 0.049 Uiso 1 1 d R . .
H6W2 H 0.5779 1.1426 0.6115 0.049 Uiso 1 1 d R . .
O7W O 0.3144(4) 0.8931(2) 0.54383(15) 0.0386(7) Uani 1 1 d . . .
H7W1 H 0.3111 0.9481 0.5677 0.058 Uiso 1 1 d R . .
H7W2 H 0.2750 0.8448 0.5708 0.058 Uiso 1 1 d R . .
O8W O 0.4083(4) 1.2669(2) 0.81421(18) 0.0407(7) Uani 1 1 d . . .
H8W1 H 0.4158 1.2933 0.8627 0.061 Uiso 1 1 d R . .
H8W2 H 0.3962 1.2033 0.8090 0.061 Uiso 1 1 d R . .
O9W O 1.0587(5) 0.5625(2) 0.90328(16) 0.0564(10) Uani 1 1 d . . .
H9W1 H 1.0371 0.5377 0.8493 0.085 Uiso 1 1 d R . .
H9W2 H 1.1415 0.6247 0.9130 0.085 Uiso 1 1 d R . .
O10W O 1.2190(7) 0.4806(3) 1.0135(2) 0.0843(15) Uani 1 1 d . . .
H101 H 1.1125 0.4645 1.0297 0.126 Uiso 1 1 d R . .
H102 H 1.1615 0.4967 0.9721 0.126 Uiso 1 1 d R . .
O11W O 0.5558(7) 0.6281(3) 1.0454(2) 0.0915(16) Uani 1 1 d . . .
H111 H 0.4359 0.5811 1.0297 0.137 Uiso 1 1 d R . .
H112 H 0.6147 0.5830 1.0246 0.137 Uiso 1 1 d R . .
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
_geom_angle_publ_flag
O1 Cu1 O1 85.45(10) . 2_677 ?
O1 Cu1 N1A 171.19(11) . . ?
O1 Cu1 N1A 96.24(11) 2_677 . ?
O1 Cu1 N12A 95.29(11) . . ?
O1 Cu1 N12A 165.65(11) 2_677 . ?
N1A Cu1 N12A 80.93(12) . . ?
O1 Cu1 O13 92.58(9) . . ?
O1 Cu1 O13 95.88(9) 2_677 . ?
N1A Cu1 O13 95.83(10) . . ?
N12A Cu1 O13 98.40(10) . . ?
O1 Cu1 Cu1 42.85(7) . 2_677 ?
O1 Cu1 Cu1 42.59(6) 2_677 2_677 ?
N1A Cu1 Cu1 138.17(9) . 2_677 ?
N12A Cu1 Cu1 136.35(8) . 2_677 ?
O13 Cu1 Cu1 95.77(6) . 2_677 ?
O22 Cu2 O12 95.03(9) . . ?
O22 Cu2 N12B 162.13(10) . . ?
O12 Cu2 N12B 95.48(10) . . ?
O22 Cu2 N1B 92.46(11) . . ?
O12 Cu2 N1B 166.31(10) . . ?
N12B Cu2 N1B 80.37(11) . . ?
O22 Cu2 O13 96.51(9) . . ?
O12 Cu2 O13 60.31(8) . . ?
N12B Cu2 O13 101.24(10) . . ?
N1B Cu2 O13 107.46(9) . . ?
O22 Cu2 C1 95.78(10) . . ?
O12 Cu2 C1 30.05(10) . . ?
N12B Cu2 C1 100.55(10) . . ?
N1B Cu2 C1 137.59(11) . . ?
O13 Cu2 C1 30.29(9) . . ?
O2 Cu3 O2 83.46(9) . 2_566 ?
O2 Cu3 N12C 169.26(10) . . ?
O2 Cu3 N12C 96.97(10) 2_566 . ?
O2 Cu3 N1C 96.50(10) . . ?
O2 Cu3 N1C 164.33(10) 2_566 . ?
N12C Cu3 N1C 80.19(11) . . ?
O2 Cu3 O23 98.10(9) . . ?
O2 Cu3 O23 102.09(9) 2_566 . ?
N12C Cu3 O23 92.32(10) . . ?
N1C Cu3 O23 93.45(10) . . ?
O2 Cu3 Cu3 41.91(6) . 2_566 ?
O2 Cu3 Cu3 41.55(6) 2_566 2_566 ?
N12C Cu3 Cu3 137.52(8) . 2_566 ?
N1C Cu3 Cu3 136.29(8) . 2_566 ?
O23 Cu3 Cu3 103.58(7) . 2_566 ?
C2A N1A C6A 119.5(3) . . ?
C2A N1A Cu1 125.0(2) . . ?
C6A N1A Cu1 115.5(2) . . ?
N1A C2A C3A 121.8(4) . . ?
C2A C3A C4A 118.9(4) . . ?
C3A C4A C5A 119.7(3) . . ?
C4A C5A C6A 118.6(4) . . ?
N1A C6A C5A 121.6(3) . . ?
N1A C6A C7A 114.5(3) . . ?
C5A C6A C7A 123.9(3) . . ?
N12A C7A C8A 121.8(3) . . ?
N12A C7A C6A 114.6(3) . . ?
C8A C7A C6A 123.6(3) . . ?
C9A C8A C7A 118.1(4) . . ?
C10A C9A C8A 120.1(4) . . ?
C9A C10A C11A 118.9(4) . . ?
N12A C11A C10A 121.4(4) . . ?
C11A N12A C7A 119.7(3) . . ?
C11A N12A Cu1 125.9(2) . . ?
C7A N12A Cu1 114.4(2) . . ?
C6B N1B C2B 118.8(3) . . ?
C6B N1B Cu2 115.6(2) . . ?
C2B N1B Cu2 125.6(2) . . ?
N1B C2B C3B 121.9(4) . . ?
C2B C3B C4B 119.3(4) . . ?
C3B C4B C5B 119.4(4) . . ?
C6B C5B C4B 118.1(4) . . ?
N1B C6B C5B 122.4(4) . . ?
N1B C6B C7B 114.1(3) . . ?
C5B C6B C7B 123.5(3) . . ?
N12B C7B C8B 121.4(3) . . ?
N12B C7B C6B 114.2(3) . . ?
C8B C7B C6B 124.4(3) . . ?
C7B C8B C9B 119.2(3) . . ?
C10B C9B C8B 119.2(3) . . ?
C9B C10B C11B 119.1(4) . . ?
N12B C11B C10B 122.3(3) . . ?
C11B N12B C7B 118.9(3) . . ?
C11B N12B Cu2 125.6(2) . . ?
C7B N12B Cu2 115.5(2) . . ?
C6C N1C C2C 118.3(3) . . ?
C6C N1C Cu3 115.2(2) . . ?
C2C N1C Cu3 126.5(2) . . ?
N1C C2C C3C 122.2(3) . . ?
C2C C3C C4C 119.7(3) . . ?
C3C C4C C5C 118.8(3) . . ?
C6C C5C C4C 118.8(3) . . ?
N1C C6C C5C 122.2(3) . . ?
N1C C6C C7C 114.1(3) . . ?
C5C C6C C7C 123.7(3) . . ?
N12C C7C C8C 121.6(3) . . ?
N12C C7C C6C 114.6(3) . . ?
C8C C7C C6C 123.8(3) . . ?
C9C C8C C7C 118.9(3) . . ?
C8C C9C C10C 119.1(3) . . ?
C11C C10C C9C 119.3(3) . . ?
N12C C11C C10C 122.3(3) . . ?
C11C N12C C7C 118.8(3) . . ?
C11C N12C Cu3 125.4(2) . . ?
C7C N12C Cu3 115.8(2) . . ?
Cu1 O1 Cu1 94.55(10) . 2_677 ?
Cu3 O2 Cu3 96.54(9) . 2_566 ?
O11 C1 O13 122.6(3) . . ?
O11 C1 O12 121.4(3) . . ?
O13 C1 O12 116.0(3) . . ?
O11 C1 Cu2 170.7(2) . . ?
O13 C1 Cu2 66.39(16) . . ?
O12 C1 Cu2 49.70(14) . . ?
C1 O12 Cu2 100.26(18) . . ?
C1 O13 Cu1 117.69(19) . . ?
C1 O13 Cu2 83.32(17) . . ?
Cu1 O13 Cu2 138.15(11) . . ?
O23 C2 O21 122.5(3) . . ?
O23 C2 O22 118.1(3) . . ?
O21 C2 O22 119.4(3) . . ?
C2 O22 Cu2 108.3(2) . . ?
C2 O23 Cu3 124.7(2) . . ?
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 O1 1.949(2) . ?
Cu1 O1 1.959(2) 2_677 ?
Cu1 N1A 1.988(3) . ?
Cu1 N12A 2.025(3) . ?
Cu1 O13 2.211(2) . ?
Cu1 Cu1 2.8709(8) 2_677 ?
Cu2 O22 1.931(2) . ?
Cu2 O12 1.975(2) . ?
Cu2 N12B 2.000(3) . ?
Cu2 N1B 2.008(3) . ?
Cu2 O13 2.351(2) . ?
Cu2 C1 2.549(3) . ?
Cu3 O2 1.951(2) . ?
Cu3 O2 1.965(2) 2_566 ?
Cu3 N12C 1.997(3) . ?
Cu3 N1C 2.027(3) . ?
Cu3 O23 2.179(2) . ?
Cu3 Cu3 2.9228(8) 2_566 ?
N1A C2A 1.343(5) . ?
N1A C6A 1.351(5) . ?
C2A C3A 1.381(5) . ?
C3A C4A 1.384(6) . ?
C4A C5A 1.387(6) . ?
C5A C6A 1.387(5) . ?
C6A C7A 1.483(5) . ?
C7A N12A 1.346(5) . ?
C7A C8A 1.389(5) . ?
C8A C9A 1.386(6) . ?
C9A C10A 1.370(6) . ?
C10A C11A 1.392(5) . ?
C11A N12A 1.335(5) . ?
N1B C6B 1.345(5) . ?
N1B C2B 1.346(5) . ?
C2B C3B 1.376(5) . ?
C3B C4B 1.379(6) . ?
C4B C5B 1.391(6) . ?
C5B C6B 1.388(5) . ?
C6B C7B 1.482(5) . ?
C7B N12B 1.354(4) . ?
C7B C8B 1.386(5) . ?
C8B C9B 1.388(6) . ?
C9B C10B 1.378(6) . ?
C10B C11B 1.380(5) . ?
C11B N12B 1.346(5) . ?
N1C C6C 1.350(4) . ?
N1C C2C 1.357(4) . ?
C2C C3C 1.373(5) . ?
C3C C4C 1.383(5) . ?
C4C C5C 1.390(5) . ?
C5C C6C 1.389(5) . ?
C6C C7C 1.477(4) . ?
C7C N12C 1.353(4) . ?
C7C C8C 1.394(5) . ?
C8C C9C 1.386(5) . ?
C9C C10C 1.387(5) . ?
C10C C11C 1.374(5) . ?
C11C N12C 1.348(4) . ?
O1 Cu1 1.959(2) 2_677 ?
O2 Cu3 1.965(2) 2_566 ?
C1 O11 1.272(4) . ?
C1 O13 1.294(4) . ?
C1 O12 1.297(4) . ?
C2 O23 1.279(4) . ?
C2 O21 1.283(4) . ?
C2 O22 1.301(4) . ?
