#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:53:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179133 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/95/4309527.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_4309527
loop_
_publ_author_name
'Maurizio Casarin'
'Carlo Corvaja'
'Corrado Di Nicola'
'Daniele Falcomer'
'Lorenzo Franco'
'Magda Monari'
'Luciano Pandolfo'
'Claudio Pettinari'
'Fabio Piccinelli'
_publ_section_title
;
One-Dimensional and Two-Dimensional Coordination Polymers from
Self-Assembling of Trinuclear Triangular Cu(II) Secondary Building Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6265
_journal_page_last               6276
_journal_paper_doi               10.1021/ic050678l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C18 H30 Cu3 N6 O7'
_chemical_formula_weight         633.10
_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                98.536(3)
_cell_angle_beta                 113.362(2)
_cell_angle_gamma                99.324(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3803(10)
_cell_length_b                   11.4712(11)
_cell_length_c                   11.9532(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1253.3(2)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT+
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16409
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    2.571
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.704
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         7244
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0548
_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)+(0.0816P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                4937
_reflns_number_total             7244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050678lsi20050502_010132_3.cif
_cod_data_source_block           '[Cu3(OH)3(pz)3(C3H7COO)2(MeOH)(H2O)]'
_cod_database_code               4309527
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 0.13990(5) 0.10614(4) 0.01190(4) 0.02840(13) Uani 1 1 d . . .
Cu2 Cu 0.16592(5) 0.39307(4) -0.03422(4) 0.02862(13) Uani 1 1 d . . .
Cu3 Cu 0.36301(5) 0.35214(4) 0.23346(4) 0.02771(12) Uani 1 1 d . . .
O1 O 0.1762(3) 0.2820(2) 0.0824(2) 0.0267(5) Uani 1 1 d . . .
H H 0.102(5) 0.290(4) 0.110(4) 0.032 Uiso 1 1 d . . .
O2 O 0.0698(3) -0.0729(2) -0.0528(3) 0.0312(6) Uani 1 1 d . . .
O4 O 0.5540(3) 0.4262(3) 0.3703(3) 0.0380(6) Uani 1 1 d . . .
O7 O 0.1484(3) 0.5046(3) -0.1536(3) 0.0387(7) Uani 1 1 d D . .
H7W H 0.107(5) 0.563(3) -0.175(4) 0.046 Uiso 1 1 d D . .
H8W H 0.207(4) 0.501(4) -0.190(4) 0.046 Uiso 1 1 d D . .
O3 O 0.0681(3) -0.2615(2) -0.1256(3) 0.0369(6) Uani 1 1 d . . .
N5 N 0.3807(3) 0.1922(3) 0.2566(3) 0.0311(7) Uani 1 1 d . . .
N3 N 0.2297(4) 0.5267(3) 0.1120(3) 0.0327(7) Uani 1 1 d . . .
N4 N 0.3175(4) 0.5073(3) 0.2235(3) 0.0344(7) Uani 1 1 d . . .
N2 N 0.0722(4) 0.2521(3) -0.1739(3) 0.0320(7) Uani 1 1 d . . .
N6 N 0.2846(4) 0.0913(3) 0.1702(3) 0.0353(7) Uani 1 1 d . . .
N1 N 0.0563(4) 0.1365(3) -0.1552(3) 0.0353(7) Uani 1 1 d . . .
O6 O 0.4018(4) 0.3773(3) 0.0072(3) 0.0539(9) Uani 1 1 d D . .
H61 H 0.472(5) 0.412(5) 0.080(3) 0.065 Uiso 1 1 d D . .
C18 C 0.4381(6) 0.2991(5) -0.0730(6) 0.0623(14) Uani 1 1 d . . .
H18A H 0.5409 0.3080 -0.0365 0.093 Uiso 1 1 calc R . .
H18B H 0.4076 0.3197 -0.1530 0.093 Uiso 1 1 calc R . .
H18C H 0.3903 0.2164 -0.0839 0.093 Uiso 1 1 calc R . .
C6 C 0.3516(5) 0.6076(4) 0.3138(4) 0.0427(10) Uani 1 1 d . . .
H6 H 0.4108 0.6179 0.3986 0.051 Uiso 1 1 calc R . .
O5 O 0.6465(4) 0.4711(3) 0.2387(3) 0.0482(8) Uani 1 1 d . . .
C10 C 0.1268(4) -0.1503(3) -0.0927(4) 0.0302(8) Uani 1 1 d . . .
C9 C 0.3200(5) -0.0051(4) 0.2153(4) 0.0442(11) Uani 1 1 d . . .
H9 H 0.2716 -0.0855 0.1738 0.053 Uiso 1 1 calc R . .
C7 C 0.4730(5) 0.1564(4) 0.3531(4) 0.0377(9) Uani 1 1 d . . .
H7 H 0.5493 0.2082 0.4241 0.045 Uiso 1 1 calc R . .
C5 C 0.2840(6) 0.6928(4) 0.2598(5) 0.0490(11) Uani 1 1 d . . .
H5 H 0.2881 0.7701 0.3002 0.059 Uiso 1 1 calc R . .
C4 C 0.2100(5) 0.6395(4) 0.1345(5) 0.0421(10) Uani 1 1 d . . .
H4 H 0.1544 0.6757 0.0739 0.051 Uiso 1 1 calc R . .
C14 C 0.6567(4) 0.4742(3) 0.3467(4) 0.0345(8) Uani 1 1 d . . .
C8 C 0.4376(5) 0.0306(4) 0.3311(4) 0.0452(11) Uani 1 1 d . . .
H8 H 0.4825 -0.0182 0.3823 0.054 Uiso 1 1 calc R . .
C1 C -0.0191(5) 0.0583(4) -0.2676(4) 0.0465(11) Uani 1 1 d . . .
H1 H -0.0468 -0.0256 -0.2806 0.056 Uiso 1 1 calc R . .
C3 C 0.0073(6) 0.2415(4) -0.2984(4) 0.0471(11) Uani 1 1 d . . .
H3 H 0.0014 0.3063 -0.3372 0.056 Uiso 1 1 calc R . .
C11 C 0.2691(5) -0.1031(4) -0.0966(5) 0.0527(12) Uani 1 1 d . . .
H11A H 0.2719 -0.0220 -0.1113 0.063 Uiso 1 1 calc R . .
H11B H 0.3463 -0.0957 -0.0146 0.063 Uiso 1 1 calc R . .
C2 C -0.0491(6) 0.1209(5) -0.3603(4) 0.0566(13) Uani 1 1 d . . .
H2 H -0.0971 0.0888 -0.4464 0.068 Uiso 1 1 calc R . .
C15 C 0.7957(5) 0.5404(5) 0.4632(5) 0.0613(14) Uani 1 1 d . . .
H15A H 0.8283 0.4836 0.5145 0.074 Uiso 1 1 calc R . .
H15B H 0.8703 0.5698 0.4376 0.074 Uiso 1 1 calc R . .
C16 C 0.7752(7) 0.6476(6) 0.5416(5) 0.080(2) Uani 1 1 d . . .
H16A H 0.6946 0.6193 0.5605 0.096 Uiso 1 1 calc R . .
H16B H 0.8612 0.6778 0.6204 0.096 Uiso 1 1 calc R . .
C13 C 0.2001(8) -0.1798(9) -0.3224(6) 0.110(3) Uani 1 1 d . . .
H13A H 0.1206 -0.1476 -0.3216 0.165 Uiso 1 1 calc R . .
H13B H 0.1642 -0.2622 -0.3712 0.165 Uiso 1 1 calc R . .
H13C H 0.2503 -0.1316 -0.3586 0.165 Uiso 1 1 calc R . .
C12 C 0.3008(6) -0.1769(5) -0.1924(6) 0.0601(14) Uani 1 1 d . . .
H12A H 0.3991 -0.1432 -0.1791 0.072 Uiso 1 1 calc R . .
H12B H 0.2943 -0.2593 -0.1812 0.072 Uiso 1 1 calc R . .
C17 C 0.7468(8) 0.7513(6) 0.4769(7) 0.097(3) Uani 1 1 d . . .
H17A H 0.7359 0.8160 0.5309 0.146 Uiso 1 1 calc R . .
H17B H 0.6598 0.7229 0.4002 0.146 Uiso 1 1 calc R . .
H17C H 0.8267 0.7807 0.4588 0.146 Uiso 1 1 calc 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
N6 Cu1 N1 159.80(15) . . ?
N6 Cu1 O1 89.90(12) . . ?
N1 Cu1 O1 88.55(12) . . ?
N6 Cu1 O2 92.43(12) . . ?
N1 Cu1 O2 92.92(12) . . ?
O1 Cu1 O2 168.98(11) . . ?
N6 Cu1 O2 99.67(13) . 2 ?
N1 Cu1 O2 100.42(12) . 2 ?
O1 Cu1 O2 88.64(10) . 2 ?
O2 Cu1 O2 80.36(10) . 2 ?
N6 Cu1 N5 24.05(11) . . ?
N1 Cu1 N5 143.94(12) . . ?
O1 Cu1 N5 66.80(10) . . ?
O2 Cu1 N5 116.38(10) . . ?
O2 Cu1 N5 104.65(9) 2 . ?
N6 Cu1 N2 145.05(12) . . ?
N1 Cu1 N2 23.66(11) . . ?
O1 Cu1 N2 65.49(10) . . ?
O2 Cu1 N2 116.57(10) . . ?
O2 Cu1 N2 103.88(9) 2 . ?
N5 Cu1 N2 122.80(9) . . ?
N6 Cu1 C10 87.20(12) . . ?
N1 Cu1 C10 91.59(12) . . ?
O1 Cu1 C10 171.94(11) . . ?
O2 Cu1 C10 19.02(10) . . ?
O2 Cu1 C10 99.26(9) 2 . ?
N5 Cu1 C10 109.22(10) . . ?
N2 Cu1 C10 113.64(10) . . ?
N6 Cu1 C1 155.84(14) . . ?
N1 Cu1 C1 19.99(13) . . ?
O1 Cu1 C1 108.18(12) . . ?
O2 Cu1 C1 72.93(12) . . ?
O2 Cu1 C1 96.72(12) 2 . ?
N5 Cu1 C1 157.75(12) . . ?
N2 Cu1 C1 43.65(11) . . ?
C10 Cu1 C1 72.69(12) . . ?
N6 Cu1 C9 19.11(12) . . ?
N1 Cu1 C9 156.47(14) . . ?
O1 Cu1 C9 108.65(11) . . ?
O2 Cu1 C9 73.32(11) . . ?
O2 Cu1 C9 96.04(12) 2 . ?
N5 Cu1 C9 43.12(10) . . ?
N2 Cu1 C9 158.88(11) . . ?
C10 Cu1 C9 69.12(11) . . ?
C1 Cu1 C9 141.16(13) . . ?
N6 Cu1 Cu3 59.00(9) . . ?
N1 Cu1 Cu3 113.64(9) . . ?
O1 Cu1 Cu3 32.83(7) . . ?
O2 Cu1 Cu3 151.42(8) . . ?
O2 Cu1 Cu3 103.74(6) 2 . ?
N5 Cu1 Cu3 35.04(6) . . ?
N2 Cu1 Cu3 90.25(7) . . ?
C10 Cu1 Cu3 141.56(8) . . ?
C1 Cu1 Cu3 133.17(9) . . ?
C9 Cu1 Cu3 78.11(8) . . ?
N6 Cu1 Cu1 98.34(10) . 2 ?
N1 Cu1 Cu1 99.16(10) . 2 ?
O1 Cu1 Cu1 124.27(8) . 2 ?
O2 Cu1 Cu1 44.72(8) . 2 ?
O2 Cu1 Cu1 35.63(6) 2 2 ?
N5 Cu1 Cu1 116.30(7) . 2 ?
N2 Cu1 Cu1 115.82(7) . 2 ?
C10 Cu1 Cu1 63.65(7) . 2 ?
C1 Cu1 Cu1 84.84(9) . 2 ?
C9 Cu1 Cu1 84.58(9) . 2 ?
Cu3 Cu1 Cu1 133.51(2) . 2 ?
N6 Cu1 Cu2 115.03(9) . . ?
N1 Cu1 Cu2 58.24(9) . . ?
O1 Cu1 Cu2 31.66(7) . . ?
O2 Cu1 Cu2 151.14(8) . . ?
O2 Cu1 Cu2 102.26(6) 2 . ?
N5 Cu1 Cu2 91.04(6) . . ?
N2 Cu1 Cu2 34.62(6) . . ?
C10 Cu1 Cu2 145.49(7) . . ?
C1 Cu1 Cu2 78.24(9) . . ?
C9 Cu1 Cu2 133.85(8) . . ?
Cu3 Cu1 Cu2 56.584(14) . . ?
Cu1 Cu1 Cu2 132.00(2) 2 . ?
N2 Cu2 N3 169.66(13) . . ?
N2 Cu2 O1 88.79(12) . . ?
N3 Cu2 O1 86.51(12) . . ?
N2 Cu2 O7 90.74(13) . . ?
N3 Cu2 O7 93.66(13) . . ?
O1 Cu2 O7 178.08(12) . . ?
N2 Cu2 O6 95.29(13) . . ?
N3 Cu2 O6 93.43(13) . . ?
O1 Cu2 O6 84.56(12) . . ?
O7 Cu2 O6 97.34(13) . . ?
N2 Cu2 N4 153.21(12) . . ?
N3 Cu2 N4 25.63(11) . . ?
O1 Cu2 N4 64.88(10) . . ?
O7 Cu2 N4 115.75(11) . . ?
O6 Cu2 N4 78.19(11) . . ?
N2 Cu2 N1 23.87(11) . . ?
N3 Cu2 N1 150.84(11) . . ?
O1 Cu2 N1 65.05(10) . . ?
O7 Cu2 N1 114.55(12) . . ?
O6 Cu2 N1 90.26(11) . . ?
N4 Cu2 N1 129.38(9) . . ?
N2 Cu2 C3 19.51(13) . . ?
N3 Cu2 C3 161.04(13) . . ?
O1 Cu2 C3 108.04(12) . . ?
O7 Cu2 C3 71.39(13) . . ?
O6 Cu2 C3 99.87(13) . . ?
N4 Cu2 C3 172.71(11) . . ?
N1 Cu2 C3 43.36(11) . . ?
N2 Cu2 C4 159.06(13) . . ?
N3 Cu2 C4 17.59(13) . . ?
O1 Cu2 C4 101.58(11) . . ?
O7 Cu2 C4 78.29(12) . . ?
O6 Cu2 C4 103.70(12) . . ?
N4 Cu2 C4 43.22(11) . . ?
N1 Cu2 C4 159.98(11) . . ?
C3 Cu2 C4 143.54(13) . . ?
N2 Cu2 Cu3 117.66(10) . . ?
N3 Cu2 Cu3 62.20(9) . . ?
O1 Cu2 Cu3 36.70(7) . . ?
O7 Cu2 Cu3 144.76(9) . . ?
O6 Cu2 Cu3 61.80(10) . . ?
N4 Cu2 Cu3 36.60(6) . . ?
N1 Cu2 Cu3 94.77(7) . . ?
C3 Cu2 Cu3 136.39(9) . . ?
C4 Cu2 Cu3 79.78(9) . . ?
N2 Cu2 Cu1 58.69(9) . . ?
N3 Cu2 Cu1 117.56(9) . . ?
O1 Cu2 Cu1 31.18(7) . . ?
O7 Cu2 Cu1 148.76(9) . . ?
O6 Cu2 Cu1 80.77(9) . . ?
N4 Cu2 Cu1 94.53(6) . . ?
N1 Cu2 Cu1 34.86(7) . . ?
C3 Cu2 Cu1 78.19(9) . . ?
C4 Cu2 Cu1 132.66(8) . . ?
Cu3 Cu2 Cu1 60.680(13) . . ?
N5 Cu3 N4 168.64(14) . . ?
N5 Cu3 O4 91.59(13) . . ?
N4 Cu3 O4 92.18(14) . . ?
N5 Cu3 O1 90.71(12) . . ?
N4 Cu3 O1 86.55(12) . . ?
O4 Cu3 O1 174.25(11) . . ?
N5 Cu3 C14 99.51(13) . . ?
N4 Cu3 C14 88.06(13) . . ?
O4 Cu3 C14 23.14(12) . . ?
O1 Cu3 C14 151.11(11) . . ?
N5 Cu3 N3 155.79(12) . . ?
N4 Cu3 N3 24.12(12) . . ?
O4 Cu3 N3 112.48(11) . . ?
O1 Cu3 N3 65.07(9) . . ?
C14 Cu3 N3 101.92(10) . . ?
N5 Cu3 N6 24.04(12) . . ?
N4 Cu3 N6 152.15(13) . . ?
O4 Cu3 N6 115.13(11) . . ?
O1 Cu3 N6 66.82(10) . . ?
C14 Cu3 N6 119.14(11) . . ?
N3 Cu3 N6 131.80(10) . . ?
N5 Cu3 O6 107.41(12) . . ?
N4 Cu3 O6 82.02(13) . . ?
O4 Cu3 O6 104.07(11) . . ?
O1 Cu3 O6 70.20(10) . . ?
C14 Cu3 O6 80.95(11) . . ?
N3 Cu3 O6 65.44(10) . . ?
N6 Cu3 O6 95.69(10) . . ?
N5 Cu3 C7 19.99(13) . . ?
N4 Cu3 C7 157.77(13) . . ?
O4 Cu3 C7 72.37(12) . . ?
O1 Cu3 C7 110.36(11) . . ?
C14 Cu3 C7 83.57(12) . . ?
N3 Cu3 C7 174.46(11) . . ?
N6 Cu3 C7 44.00(11) . . ?
O6 Cu3 C7 116.69(11) . . ?
N5 Cu3 C6 154.41(14) . . ?
N4 Cu3 C6 19.96(14) . . ?
O4 Cu3 C6 76.16(13) . . ?
O1 Cu3 C6 103.68(12) . . ?
C14 Cu3 C6 78.04(13) . . ?
N3 Cu3 C6 44.04(11) . . ?
N6 Cu3 C6 159.93(12) . . ?
O6 Cu3 C6 97.42(12) . . ?
C7 Cu3 C6 137.93(12) . . ?
N5 Cu3 Cu2 121.15(10) . . ?
N4 Cu3 Cu2 61.13(10) . . ?
O4 Cu3 Cu2 138.00(9) . . ?
O1 Cu3 Cu2 37.11(7) . . ?
C14 Cu3 Cu2 117.52(8) . . ?
N3 Cu3 Cu2 37.04(7) . . ?
N6 Cu3 Cu2 97.93(7) . . ?
O6 Cu3 Cu2 44.65(7) . . ?
C7 Cu3 Cu2 140.57(8) . . ?
C6 Cu3 Cu2 81.07(9) . . ?
N5 Cu3 Cu1 59.51(10) . . ?
N4 Cu3 Cu1 119.07(11) . . ?
O4 Cu3 Cu1 147.61(9) . . ?
O1 Cu3 Cu1 32.67(7) . . ?
C14 Cu3 Cu1 139.45(9) . . ?
N3 Cu3 Cu1 96.55(7) . . ?
N6 Cu3 Cu1 35.55(7) . . ?
O6 Cu3 Cu1 74.45(7) . . ?
C7 Cu3 Cu1 79.50(8) . . ?
C6 Cu3 Cu1 136.19(9) . . ?
Cu2 Cu3 Cu1 62.736(15) . . ?
Cu1 O1 Cu3 114.50(12) . . ?
Cu1 O1 Cu2 117.16(13) . . ?
Cu3 O1 Cu2 106.19(11) . . ?
C10 O2 Cu1 130.6(2) . . ?
C10 O2 Cu1 129.4(2) . 2 ?
Cu1 O2 Cu1 99.64(10) . 2 ?
C14 O4 Cu3 119.8(3) . . ?
C7 N5 N6 108.3(3) . . ?
C7 N5 Cu3 130.8(3) . . ?
N6 N5 Cu3 120.9(3) . . ?
C7 N5 Cu1 143.8(3) . . ?
N6 N5 Cu1 35.62(17) . . ?
Cu3 N5 Cu1 85.46(11) . . ?
C4 N3 N4 107.5(3) . . ?
C4 N3 Cu2 136.5(3) . . ?
N4 N3 Cu2 116.0(2) . . ?
C4 N3 Cu3 142.7(3) . . ?
N4 N3 Cu3 35.31(16) . . ?
Cu2 N3 Cu3 80.76(10) . . ?
C6 N4 N3 108.5(3) . . ?
C6 N4 Cu3 130.8(3) . . ?
N3 N4 Cu3 120.6(2) . . ?
C6 N4 Cu2 146.8(3) . . ?
N3 N4 Cu2 38.36(17) . . ?
Cu3 N4 Cu2 82.27(11) . . ?
C3 N2 N1 106.9(3) . . ?
C3 N2 Cu2 131.7(3) . . ?
N1 N2 Cu2 121.3(2) . . ?
C3 N2 Cu1 141.6(3) . . ?
N1 N2 Cu1 34.71(17) . . ?
Cu2 N2 Cu1 86.69(11) . . ?
C9 N6 N5 107.0(3) . . ?
C9 N6 Cu1 132.5(3) . . ?
N5 N6 Cu1 120.3(2) . . ?
C9 N6 Cu3 142.0(3) . . ?
N5 N6 Cu3 35.09(16) . . ?
Cu1 N6 Cu3 85.45(11) . . ?
C1 N1 N2 108.1(3) . . ?
C1 N1 Cu1 130.3(3) . . ?
N2 N1 Cu1 121.6(3) . . ?
C1 N1 Cu2 142.8(3) . . ?
N2 N1 Cu2 34.82(17) . . ?
Cu1 N1 Cu2 86.90(11) . . ?
C18 O6 Cu2 124.4(3) . . ?
C18 O6 Cu3 131.6(3) . . ?
Cu2 O6 Cu3 73.55(9) . . ?
N4 C6 C5 108.7(4) . . ?
N4 C6 Cu3 29.20(19) . . ?
C5 C6 Cu3 137.8(3) . . ?
O3 C10 O2 121.3(3) . . ?
O3 C10 C11 121.0(4) . . ?
O2 C10 C11 117.7(3) . . ?
O3 C10 Cu1 151.6(3) . . ?
O2 C10 Cu1 30.42(16) . . ?
C11 C10 Cu1 87.3(2) . . ?
N6 C9 C8 111.1(4) . . ?
N6 C9 Cu1 28.36(19) . . ?
C8 C9 Cu1 139.4(3) . . ?
N5 C7 C8 109.9(4) . . ?
N5 C7 Cu3 29.24(17) . . ?
C8 C7 Cu3 139.1(3) . . ?
C4 C5 C6 105.5(4) . . ?
N3 C4 C5 109.8(4) . . ?
N3 C4 Cu2 25.9(2) . . ?
C5 C4 Cu2 135.7(3) . . ?
O5 C14 O4 124.0(4) . . ?
O5 C14 C15 121.9(4) . . ?
O4 C14 C15 114.1(4) . . ?
O5 C14 Cu3 87.0(2) . . ?
O4 C14 Cu3 37.09(18) . . ?
C15 C14 Cu3 150.9(3) . . ?
C9 C8 C7 103.7(4) . . ?
N1 C1 C2 109.7(4) . . ?
N1 C1 Cu1 29.73(19) . . ?
C2 C1 Cu1 139.4(3) . . ?
N2 C3 C2 110.2(4) . . ?
N2 C3 Cu2 28.75(19) . . ?
C2 C3 Cu2 138.9(3) . . ?
C12 C11 C10 116.8(4) . . ?
C1 C2 C3 105.1(4) . . ?
C16 C15 C14 112.5(5) . . ?
C17 C16 C15 113.4(5) . . ?
C13 C12 C11 112.5(5) . . ?
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 N6 1.947(3) . ?
Cu1 N1 1.948(3) . ?
Cu1 O1 1.980(2) . ?
Cu1 O2 1.986(2) . ?
Cu1 O2 2.399(3) 2 ?
Cu1 N5 2.885(3) . ?
Cu1 N2 2.912(3) . ?
Cu1 C10 2.980(4) . ?
Cu1 C1 2.996(4) . ?
Cu1 C9 3.020(4) . ?
Cu1 Cu3 3.3376(7) . ?
Cu1 Cu1 3.3606(9) 2 ?
Cu1 Cu2 3.4027(7) . ?
Cu2 N2 1.937(3) . ?
Cu2 N3 1.950(3) . ?
Cu2 O1 2.007(2) . ?
Cu2 O7 2.029(3) . ?
Cu2 O6 2.342(3) . ?
Cu2 N4 2.824(3) . ?
Cu2 N1 2.898(3) . ?
Cu2 C3 3.004(5) . ?
Cu2 C4 3.070(4) . ?
Cu2 Cu3 3.1952(7) . ?
Cu3 N5 1.922(3) . ?
Cu3 N4 1.923(3) . ?
Cu3 O4 1.949(3) . ?
Cu3 O1 1.988(3) . ?
Cu3 C14 2.805(4) . ?
Cu3 N3 2.864(3) . ?
Cu3 N6 2.870(3) . ?
Cu3 O6 2.936(4) . ?
Cu3 C7 2.980(4) . ?
Cu3 C6 2.981(4) . ?
O2 C10 1.279(4) . ?
O2 Cu1 2.399(3) 2 ?
O4 C14 1.270(5) . ?
O3 C10 1.250(5) . ?
N5 C7 1.345(5) . ?
N5 N6 1.362(5) . ?
N3 C4 1.347(5) . ?
N3 N4 1.359(5) . ?
N4 C6 1.345(5) . ?
N2 C3 1.345(5) . ?
N2 N1 1.372(4) . ?
N6 C9 1.342(5) . ?
N1 C1 1.343(5) . ?
O6 C18 1.416(6) . ?
C6 C5 1.384(6) . ?
O5 C14 1.247(5) . ?
C10 C11 1.510(6) . ?
C9 C8 1.380(6) . ?
C7 C8 1.388(6) . ?
C5 C4 1.368(7) . ?
C14 C15 1.528(6) . ?
C1 C2 1.369(6) . ?
C3 C2 1.377(7) . ?
C11 C12 1.496(7) . ?
C15 C16 1.528(9) . ?
C16 C17 1.518(10) . ?
C13 C12 1.481(9) . ?
