#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014302.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_7014302
loop_
_publ_author_name
'Zheng, Yue-Qing'
'Cheng, De-Yi'
'Liu, Bin-Bin'
'Huang, Wen-Xiang'
_publ_section_title
;
 New Cu(II) complexes based on the hydroxo-bridged dinuclear
 [Cu(OH)2Cu] units: step-like di- and trimerizations of [Cu(OH)2Cu]
 units.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              277
_journal_page_last               286
_journal_paper_doi               10.1039/b916719f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C60 H54 Cu6 N18 O32'
_chemical_formula_weight         1923.21
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.08(3)
_cell_angle_beta                 108.35(3)
_cell_angle_gamma                94.36(3)
_cell_formula_units_Z            1
_cell_length_a                   10.900(2)
_cell_length_b                   11.965(2)
_cell_length_c                   15.477(3)
_cell_measurement_reflns_used    11615
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.06
_cell_volume                     1881.2(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku,1998)'
_computing_data_reduction        'CrystalStructure Rigaku/MSC,2002)'
_computing_molecular_graphics    'SHELXTL (Johnson,1976)'
_computing_publication_material  SHELXTL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18551
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.527
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8507
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1591P)²+1.6787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2368
_refine_ls_wR_factor_ref         0.2722
_reflns_number_gt                5187
_reflns_number_total             8507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B916719F.TXT
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'__symmetry_cell_setting' tag replaced with
'_symmetry_cell_setting'.

'__diffrn_ambient_temperature' tag
replaced with
'_diffrn_ambient_temperature'.

'__computing_data_collection' tag
replaced with '_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        1881.4(7)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014302
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 0.21189(7) 1.06034(6) 0.23815(5) 0.0422(3) Uani 1 1 d . . .
Cu2 Cu 0.35962(7) 1.19565(6) 0.41516(5) 0.0409(2) Uani 1 1 d . . .
Cu3 Cu 0.42563(6) 0.93390(6) 0.40590(4) 0.0357(2) Uani 1 1 d . . .
O1 O 0.1823(4) 1.1368(4) 0.3449(3) 0.0481(11) Uani 1 1 d . . .
H1 H 0.1464 1.1907 0.3459 0.058 Uiso 1 1 d . . .
O2 O 0.3925(4) 1.0794(3) 0.3240(3) 0.0402(9) Uani 1 1 d . . .
H2 H 0.4421 1.1126 0.3069 0.048 Uiso 1 1 d . . .
O3 O 0.6016(4) 0.9655(4) 0.4932(3) 0.0428(10) Uani 1 1 d . . .
H3 H 0.6591 0.9827 0.4764 0.051 Uiso 1 1 d . . .
N1 N 0.2344(6) 0.9597(4) 0.1302(3) 0.0453(12) Uani 1 1 d . . .
N2 N 0.0264(6) 0.9956(5) 0.1728(4) 0.0476(13) Uani 1 1 d . . .
C1 C 0.1190(9) 0.8256(7) -0.0072(5) 0.068(2) Uani 1 1 d . . .
H1A H 0.0417 0.7836 -0.0470 0.081 Uiso 1 1 calc R . .
C2 C 0.1212(7) 0.8995(5) 0.0709(4) 0.0492(16) Uani 1 1 d . . .
C3 C 0.0050(7) 0.9164(5) 0.0962(4) 0.0486(16) Uani 1 1 d . . .
C4 C -0.1173(8) 0.8589(7) 0.0476(5) 0.066(2) Uani 1 1 d . . .
H4A H -0.1293 0.8033 -0.0038 0.079 Uiso 1 1 calc R . .
C5 C -0.2193(8) 0.8837(7) 0.0748(6) 0.075(3) Uani 1 1 d . . .
H5A H -0.3023 0.8472 0.0405 0.090 Uiso 1 1 calc R . .
C6 C -0.2013(8) 0.9660(7) 0.1566(6) 0.072(2) Uani 1 1 d . . .
H6A H -0.2701 0.9827 0.1775 0.087 Uiso 1 1 calc R . .
C7 C -0.0747(7) 1.0188(6) 0.2024(5) 0.0586(19) Uani 1 1 d . . .
H7A H -0.0588 1.0725 0.2556 0.070 Uiso 1 1 calc R . .
C8 C 0.3426(8) 0.9504(6) 0.1124(5) 0.0564(18) Uani 1 1 d . . .
H8A H 0.4188 0.9934 0.1531 0.068 Uiso 1 1 calc R . .
C9 C 0.3495(9) 0.8795(7) 0.0358(6) 0.067(2) Uani 1 1 d . . .
H9A H 0.4286 0.8749 0.0254 0.080 Uiso 1 1 calc R . .
C10 C 0.2375(10) 0.8160(7) -0.0244(6) 0.077(3) Uani 1 1 d . . .
H10A H 0.2398 0.7672 -0.0761 0.092 Uiso 1 1 calc R . .
N3 N 0.5378(5) 1.2775(4) 0.4783(3) 0.0402(11) Uani 1 1 d . . .
N4 N 0.3219(5) 1.3049(4) 0.5104(4) 0.0436(12) Uani 1 1 d . . .
C11 C 0.6461(6) 1.2590(6) 0.4561(5) 0.0517(16) Uani 1 1 d . . .
H11A H 0.6404 1.1986 0.4096 0.062 Uiso 1 1 calc R . .
C12 C 0.7653(7) 1.3263(7) 0.4998(5) 0.0607(19) Uani 1 1 d . . .
H12A H 0.8380 1.3113 0.4831 0.073 Uiso 1 1 calc R . .
C13 C 0.7732(7) 1.4161(7) 0.5689(6) 0.064(2) Uani 1 1 d . . .
H13A H 0.8515 1.4630 0.5994 0.076 Uiso 1 1 calc R . .
C14 C 0.6655(7) 1.4350(6) 0.5916(5) 0.0521(17) Uani 1 1 d . . .
H14A H 0.6703 1.4948 0.6384 0.063 Uiso 1 1 calc R . .
C15 C 0.5479(6) 1.3660(5) 0.5459(4) 0.0432(14) Uani 1 1 d . . .
C16 C 0.4251(6) 1.3811(5) 0.5654(4) 0.0422(14) Uani 1 1 d . . .
C17 C 0.4143(8) 1.4630(6) 0.6327(5) 0.0550(18) Uani 1 1 d . . .
H17A H 0.4860 1.5145 0.6698 0.066 Uiso 1 1 calc R . .
C18 C 0.2926(8) 1.4675(6) 0.6445(5) 0.0595(19) Uani 1 1 d . . .
H18A H 0.2813 1.5230 0.6888 0.071 Uiso 1 1 calc R . .
C19 C 0.1908(8) 1.3887(6) 0.5895(6) 0.0598(18) Uani 1 1 d . . .
H19A H 0.1103 1.3879 0.5984 0.072 Uiso 1 1 calc R . .
C20 C 0.2068(7) 1.3114(6) 0.5217(5) 0.0518(16) Uani 1 1 d . . .
H20A H 0.1350 1.2619 0.4822 0.062 Uiso 1 1 calc R . .
N5 N 0.4594(5) 0.8234(4) 0.3076(3) 0.0406(11) Uani 1 1 d . . .
N6 N 0.2430(5) 0.8523(4) 0.3410(3) 0.0412(11) Uani 1 1 d . . .
C21 C 0.5725(7) 0.8204(6) 0.2918(5) 0.0512(16) Uani 1 1 d . . .
H21A H 0.6435 0.8727 0.3286 0.061 Uiso 1 1 calc R . .
C22 C 0.5873(8) 0.7425(7) 0.2229(6) 0.0621(19) Uani 1 1 d . . .
H22A H 0.6677 0.7409 0.2139 0.075 Uiso 1 1 calc R . .
C23 C 0.4821(9) 0.6673(7) 0.1678(6) 0.068(2) Uani 1 1 d . . .
H23A H 0.4901 0.6142 0.1205 0.081 Uiso 1 1 calc R . .
C24 C 0.3631(8) 0.6703(6) 0.1825(5) 0.0551(18) Uani 1 1 d . . .
H24A H 0.2907 0.6194 0.1456 0.066 Uiso 1 1 calc R . .
C25 C 0.3544(6) 0.7503(5) 0.2529(4) 0.0419(14) Uani 1 1 d . . .
C26 C 0.2337(6) 0.7658(5) 0.2726(4) 0.0419(14) Uani 1 1 d . . .
C27 C 0.1149(7) 0.6973(6) 0.2246(5) 0.0565(18) Uani 1 1 d . . .
H27A H 0.1094 0.6378 0.1773 0.068 Uiso 1 1 calc R . .
C28 C 0.0082(8) 0.7185(7) 0.2479(6) 0.065(2) Uani 1 1 d . . .
H28A H -0.0710 0.6734 0.2162 0.079 Uiso 1 1 calc R . .
C29 C 0.0157(7) 0.8088(7) 0.3201(6) 0.063(2) Uani 1 1 d . . .
H29A H -0.0567 0.8239 0.3371 0.075 Uiso 1 1 calc R . .
C30 C 0.1347(6) 0.8729(6) 0.3637(5) 0.0513(16) Uani 1 1 d . . .
H30A H 0.1419 0.9331 0.4108 0.062 Uiso 1 1 calc R . .
N7 N 0.2794(9) 1.3096(6) 0.2105(5) 0.085(2) Uani 1 1 d . . .
O4 O 0.2164(9) 1.2180(5) 0.1698(4) 0.106(3) Uani 1 1 d . . .
O5 O 0.3523(7) 1.3202(5) 0.2916(4) 0.087(2) Uani 1 1 d . . .
O6 O 0.2762(14) 1.3942(7) 0.1731(7) 0.194(6) Uani 1 1 d . . .
N8 N 0.8443 1.0181 0.4229 0.117(4) Uani 1 1 d DU . .
O7 O 0.7785 1.0495 0.3808 0.211(6) Uani 1 1 d DU . .
O8 O 0.8498 0.9411 0.4496 0.292(9) Uani 1 1 d DU . .
O9 O 0.9783 1.0935 0.4596 0.223(6) Uani 1 1 d DU . .
N9 N 1.0492 1.6414 0.7184 0.362(17) Uani 1 1 d DU . .
O10 O 1.1666 1.7102 0.7470 0.70(3) Uani 1 1 d DU . .
O11 O 1.0635 1.5432 0.7342 0.266(8) Uani 1 1 d DU . .
O12 O 0.9602 1.6656 0.6823 0.218(6) Uani 1 1 d DU . .
OW1 O -0.0968(19) 0.5453(17) -0.0165(15) 0.289(9) Uani 1 1 d U . .
OW2 O 1.4149(7) 1.8480(8) 0.7691(6) 0.130(3) Uani 1 1 d U . .
OW3 O -0.2678(18) 0.5077(17) 0.1088(14) 0.272(9) Uani 1 1 d U . .
OW4 O -0.493(2) 0.660(2) -0.0789(15) 0.310(10) Uani 1 1 d 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 0.2630 1.2660 '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 O2 81.95(18) . . ?
O1 Cu1 N2 95.3(2) . . ?
O2 Cu1 N2 160.4(2) . . ?
O1 Cu1 N1 172.1(2) . . ?
O2 Cu1 N1 99.1(2) . . ?
N2 Cu1 N1 81.1(2) . . ?
O1 Cu1 O4 95.7(2) . . ?
O2 Cu1 O4 100.8(2) . . ?
N2 Cu1 O4 98.8(3) . . ?
N1 Cu1 O4 91.9(2) . . ?
O1 Cu1 Cu2 41.18(13) . . ?
O2 Cu1 Cu2 43.13(12) . . ?
N2 Cu1 Cu2 136.38(17) . . ?
N1 Cu1 Cu2 141.56(16) . . ?
O4 Cu1 Cu2 89.95(13) . . ?
O1 Cu2 O2 81.65(18) . . ?
O1 Cu2 N3 171.1(2) . . ?
O2 Cu2 N3 100.7(2) . . ?
O1 Cu2 N4 96.9(2) . . ?
O2 Cu2 N4 176.27(19) . . ?
N3 Cu2 N4 81.2(2) . . ?
O1 Cu2 O3 94.83(18) . 2_676 ?
O2 Cu2 O3 80.16(16) . 2_676 ?
N3 Cu2 O3 94.07(17) . 2_676 ?
N4 Cu2 O3 96.58(19) . 2_676 ?
O1 Cu2 O5 87.1(2) . . ?
O2 Cu2 O5 82.66(19) . . ?
N3 Cu2 O5 84.6(2) . . ?
N4 Cu2 O5 100.7(2) . . ?
O3 Cu2 O5 162.23(19) 2_676 . ?
O1 Cu2 Cu1 40.89(13) . . ?
O2 Cu2 Cu1 43.11(12) . . ?
N3 Cu2 Cu1 138.23(16) . . ?
N4 Cu2 Cu1 136.32(16) . . ?
O3 Cu2 Cu1 97.58(10) 2_676 . ?
O5 Cu2 Cu1 72.50(12) . . ?
O1 Cu2 Cu3 88.01(14) . . ?
O2 Cu2 Cu3 43.54(13) . . ?
N3 Cu2 Cu3 99.67(15) . . ?
N4 Cu2 Cu3 133.17(16) . . ?
O3 Cu2 Cu3 36.63(10) 2_676 . ?
O5 Cu2 Cu3 126.08(15) . . ?
Cu1 Cu2 Cu3 69.31(4) . . ?
O1 Cu2 H1 20.0 . . ?
O2 Cu2 H1 98.0 . . ?
N3 Cu2 H1 152.5 . . ?
N4 Cu2 H1 81.2 . . ?
O3 Cu2 H1 108.9 2_676 . ?
O5 Cu2 H1 77.9 . . ?
Cu1 Cu2 H1 55.1 . . ?
Cu3 Cu2 H1 107.8 . . ?
O1 Cu2 H2 94.5 . . ?
O2 Cu2 H2 19.4 . . ?
N3 Cu2 H2 85.8 . . ?
N4 Cu2 H2 164.1 . . ?
O3 Cu2 H2 93.5 2_676 . ?
O5 Cu2 H2 68.8 . . ?
Cu1 Cu2 H2 53.6 . . ?
Cu3 Cu2 H2 58.2 . . ?
H1 Cu2 H2 107.1 . . ?
O3 Cu3 O3 79.3(2) . 2_676 ?
O3 Cu3 N5 98.5(2) . . ?
O3 Cu3 N5 176.22(19) 2_676 . ?
O3 Cu3 N6 158.5(2) . . ?
O3 Cu3 N6 100.6(2) 2_676 . ?
N5 Cu3 N6 80.4(2) . . ?
O3 Cu3 O2 107.58(18) . . ?
O3 Cu3 O2 87.58(17) 2_676 . ?
N5 Cu3 O2 96.02(19) . . ?
N6 Cu3 O2 93.83(18) . . ?
O3 Cu3 Cu3 39.73(13) . 2_676 ?
O3 Cu3 Cu3 39.55(12) 2_676 2_676 ?
N5 Cu3 Cu3 138.12(15) . 2_676 ?
N6 Cu3 Cu3 136.28(16) . 2_676 ?
O2 Cu3 Cu3 99.69(10) . 2_676 ?
O3 Cu3 Cu2 97.45(14) . . ?
O3 Cu3 Cu2 50.96(14) 2_676 . ?
N5 Cu3 Cu2 132.64(15) . . ?
N6 Cu3 Cu2 98.94(16) . . ?
O2 Cu3 Cu2 36.62(10) . . ?
Cu3 Cu3 Cu2 70.99(4) 2_676 . ?
Cu1 O1 Cu2 97.9(2) . . ?
Cu1 O1 H1 124.3 . . ?
Cu2 O1 H1 103.0 . . ?
Cu1 O2 Cu2 93.76(19) . . ?
Cu1 O2 Cu3 110.86(18) . . ?
Cu2 O2 Cu3 99.84(18) . . ?
Cu1 O2 H2 113.3 . . ?
Cu2 O2 H2 103.4 . . ?
Cu3 O2 H2 127.9 . . ?
Cu3 O3 Cu3 100.7(2) . 2_676 ?
Cu3 O3 Cu2 108.04(19) . 2_676 ?
Cu3 O3 Cu2 92.41(17) 2_676 2_676 ?
Cu3 O3 H3 119.7 . . ?
Cu3 O3 H3 119.0 2_676 . ?
Cu2 O3 H3 113.1 2_676 . ?
C8 N1 C2 119.7(6) . . ?
C8 N1 Cu1 126.6(5) . . ?
C2 N1 Cu1 113.6(5) . . ?
C7 N2 C3 119.3(6) . . ?
C7 N2 Cu1 125.3(4) . . ?
C3 N2 Cu1 115.3(5) . . ?
C2 C1 C10 118.0(7) . . ?
C2 C1 H1A 121.0 . . ?
C10 C1 H1A 121.0 . . ?
N1 C2 C1 121.2(8) . . ?
N1 C2 C3 115.7(6) . . ?
C1 C2 C3 123.0(6) . . ?
N2 C3 C4 121.6(7) . . ?
N2 C3 C2 114.1(5) . . ?
C4 C3 C2 124.3(6) . . ?
C5 C4 C3 119.7(7) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 120.8(7) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C7 C6 C5 115.8(8) . . ?
C7 C6 H6A 122.1 . . ?
C5 C6 H6A 122.1 . . ?
N2 C7 C6 122.8(7) . . ?
N2 C7 H7A 118.6 . . ?
C6 C7 H7A 118.6 . . ?
N1 C8 C9 123.0(7) . . ?
N1 C8 H8A 118.5 . . ?
C9 C8 H8A 118.5 . . ?
C10 C9 C8 118.7(8) . . ?
C10 C9 H9A 120.6 . . ?
C8 C9 H9A 120.6 . . ?
C9 C10 C1 119.3(7) . . ?
C9 C10 H10A 120.3 . . ?
C1 C10 H10A 120.3 . . ?
C15 N3 C11 117.7(5) . . ?
C15 N3 Cu2 115.3(4) . . ?
C11 N3 Cu2 126.8(4) . . ?
C20 N4 C16 118.9(5) . . ?
C20 N4 Cu2 126.1(4) . . ?
C16 N4 Cu2 114.9(4) . . ?
N3 C11 C12 122.9(7) . . ?
N3 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C13 C12 C11 118.3(7) . . ?
C13 C12 H12A 120.9 . . ?
C11 C12 H12A 120.9 . . ?
C14 C13 C12 119.1(6) . . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
C13 C14 C15 120.8(7) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
N3 C15 C14 121.2(7) . . ?
N3 C15 C16 114.3(5) . . ?
C14 C15 C16 124.5(6) . . ?
N4 C16 C17 122.0(6) . . ?
N4 C16 C15 114.0(5) . . ?
C17 C16 C15 124.0(6) . . ?
C16 C17 C18 118.3(6) . . ?
C16 C17 H17A 120.8 . . ?
C18 C17 H17A 120.8 . . ?
C19 C18 C17 118.6(6) . . ?
C19 C18 H18A 120.7 . . ?
C17 C18 H18A 120.7 . . ?
C20 C19 C18 120.2(7) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
N4 C20 C19 121.9(6) . . ?
N4 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
C21 N5 C25 119.6(5) . . ?
C21 N5 Cu3 125.6(4) . . ?
C25 N5 Cu3 114.8(4) . . ?
C26 N6 C30 119.1(5) . . ?
C26 N6 Cu3 114.4(4) . . ?
C30 N6 Cu3 126.4(4) . . ?
N5 C21 C22 122.0(6) . . ?
N5 C21 H21A 119.0 . . ?
C22 C21 H21A 119.0 . . ?
C23 C22 C21 118.8(7) . . ?
C23 C22 H22A 120.6 . . ?
C21 C22 H22A 120.6 . . ?
C22 C23 C24 119.9(7) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C25 C24 C23 118.6(6) . . ?
C25 C24 H24A 120.7 . . ?
C23 C24 H24A 120.7 . . ?
N5 C25 C24 121.1(6) . . ?
N5 C25 C26 115.0(5) . . ?
C24 C25 C26 123.9(6) . . ?
N6 C26 C27 121.1(6) . . ?
N6 C26 C25 115.3(5) . . ?
C27 C26 C25 123.6(6) . . ?
C28 C27 C26 119.2(7) . . ?
C28 C27 H27A 120.4 . . ?
C26 C27 H27A 120.4 . . ?
C27 C28 C29 120.7(7) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
C30 C29 C28 116.9(7) . . ?
C30 C29 H29A 121.5 . . ?
C28 C29 H29A 121.5 . . ?
N6 C30 C29 123.0(7) . . ?
N6 C30 H30A 118.5 . . ?
C29 C30 H30A 118.5 . . ?
O4 N7 O6 122.2(8) . . ?
O4 N7 O5 120.6(7) . . ?
O6 N7 O5 117.1(7) . . ?
N7 O4 Cu1 123.5(5) . . ?
N7 O5 Cu2 130.8(5) . . ?
O7 N8 O8 135.16(2) . . ?
O7 N8 O9 113.75(2) . . ?
O8 N8 O9 111.04(3) . . ?
O12 N9 O11 123.66(3) . . ?
O12 N9 O10 124.487(19) . . ?
O11 N9 O10 111.61(3) . . ?
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 1.904(4) . ?
Cu1 O2 1.973(4) . ?
Cu1 N2 1.992(5) . ?
Cu1 N1 2.010(5) . ?
Cu1 O4 2.294(6) . ?
Cu1 Cu2 2.8809(16) . ?
Cu2 O1 1.915(4) . ?
Cu2 O2 1.974(4) . ?
Cu2 N3 1.983(5) . ?
Cu2 N4 1.993(5) . ?
Cu2 O3 2.534(5) 2_676 ?
Cu2 O5 2.571(7) . ?
Cu2 Cu3 3.2601(13) . ?
Cu2 H1 2.2242 . ?
Cu2 H2 2.2846 . ?
Cu3 O3 1.940(4) . ?
Cu3 O3 1.947(4) 2_676 ?
Cu3 N5 2.014(5) . ?
Cu3 N6 2.023(5) . ?
Cu3 O2 2.279(4) . ?
Cu3 Cu3 2.9928(17) 2_676 ?
O1 H1 0.7805 . ?
O2 H2 0.7799 . ?
O3 Cu3 1.947(4) 2_676 ?
O3 Cu2 2.534(5) 2_676 ?
O3 H3 0.7758 . ?
N1 C8 1.301(10) . ?
N1 C2 1.360(8) . ?
N2 C7 1.353(10) . ?
N2 C3 1.355(8) . ?
C1 C2 1.387(10) . ?
C1 C10 1.408(13) . ?
C1 H1A 0.9300 . ?
C2 C3 1.458(10) . ?
C3 C4 1.379(10) . ?
C4 C5 1.346(13) . ?
C4 H4A 0.9300 . ?
C5 C6 1.441(12) . ?
C5 H5A 0.9300 . ?
C6 C7 1.390(11) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.384(10) . ?
C8 H8A 0.9300 . ?
C9 C10 1.371(12) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
N3 C15 1.351(8) . ?
N3 C11 1.354(9) . ?
N4 C20 1.326(9) . ?
N4 C16 1.358(7) . ?
C11 C12 1.389(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.383(11) . ?
C12 H12A 0.9300 . ?
C13 C14 1.352(11) . ?
C13 H13A 0.9300 . ?
C14 C15 1.389(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.480(9) . ?
C16 C17 1.367(9) . ?
C17 C18 1.398(11) . ?
C17 H17A 0.9300 . ?
C18 C19 1.366(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.361(10) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
N5 C21 1.332(9) . ?
N5 C25 1.349(8) . ?
N6 C26 1.345(8) . ?
N6 C30 1.363(9) . ?
C21 C22 1.373(10) . ?
C21 H21A 0.9300 . ?
C22 C23 1.366(11) . ?
C22 H22A 0.9300 . ?
C23 C24 1.388(11) . ?
C23 H23A 0.9300 . ?
C24 C25 1.378(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.461(9) . ?
C26 C27 1.401(8) . ?
C27 C28 1.353(12) . ?
C27 H27A 0.9300 . ?
C28 C29 1.419(12) . ?
C28 H28A 0.9300 . ?
C29 C30 1.370(10) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
N7 O4 1.220(8) . ?
N7 O6 1.232(10) . ?
N7 O5 1.239(9) . ?
N8 O7 0.9468(3) . ?
N8 O8 1.0593(2) . ?
N8 O9 1.5503(6) . ?
N9 O12 1.0412(3) . ?
N9 O11 1.2447(3) . ?
N9 O10 1.3756(5) . ?
