#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:30:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179064 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/26/4302680.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_4302680
loop_
_publ_author_name
'Consuelo Yuste'
'Laura Cañadillas-Delgado'
'Ana Labrador'
'Fernando S. Delgado'
'Catalina Ruiz-Pérez'
'Francesc Lloret'
'Miguel Julve'
_publ_contact_author_address
;
 Laboratorio de Rayos X y Materiales Moleculares
 Dpto. Física Fundamental II. Facultad de Física
 Universidad de La Laguna
 E-38204. La Laguna. Tenerife
 Spain
;
_publ_contact_author_email       caruiz@ull.es
_publ_contact_author_name        'Professor Catalina Ruiz-Pérez'
_publ_section_title
;
Low-Dimensional Copper(II) Complexes with the Trinucleating Ligand
2,4,6-Tris(di-2-pyridylamine)-1,3,5-triazine: Synthesis, Crystal
Structures, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6630
_journal_page_last               6640
_journal_paper_doi               10.1021/ic900599g
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C144 H148 Cu12 N60 O86'
_chemical_formula_weight         4857.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           106
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      106
_symmetry_space_group_name_Hall  'P 4c -2ab'
_symmetry_space_group_name_H-M   'P 42 b c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.383(4)
_cell_length_b                   30.383(4)
_cell_length_c                   22.292(5)
_cell_measurement_temperature    100(2)
_cell_volume                     20578(6)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75130
_diffrn_reflns_av_R_equivalents  0.1750
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            574924
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         5.04
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.6930
_exptl_absorpt_correction_T_min  0.5049
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9872
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.491
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.474(12)
_refine_ls_extinction_coef       0.0106(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.369
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         20831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.369
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2698
_refine_ls_wR_factor_ref         0.2714
_reflns_number_gt                20642
_reflns_number_total             20831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900599g_si_002_3.cif
_cod_data_source_block           compound3
_cod_database_code               4302680
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
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 0.49008(2) 0.13584(2) 0.91398(11) 0.0395(2) Uani 1 1 d . . .
Cu2 Cu 0.49189(2) 0.27812(2) 0.78855(11) 0.0399(2) Uani 1 1 d . . .
Cu3 Cu 0.71555(2) 0.15985(2) 1.04425(11) 0.0392(2) Uani 1 1 d . . .
Cu4 Cu 0.73613(3) 0.30493(2) 0.92936(11) 0.0460(2) Uani 1 1 d . . .
Cu5 Cu 0.51734(2) 0.23655(3) 1.23015(11) 0.0512(2) Uani 1 1 d . . .
Cu6 Cu 0.52508(4) 0.37910(5) 1.10878(12) 0.0761(4) Uani 1 1 d . . .
C1 C 0.54436(15) 0.09372(16) 1.0715(2) 0.0291(9) Uani 1 1 d . . .
C2 C 0.61091(15) 0.09915(15) 1.1095(2) 0.0289(8) Uani 1 1 d . . .
C3 C 0.55372(16) 0.12226(18) 1.1632(3) 0.0353(10) Uani 1 1 d . . .
C4 C 0.47119(16) 0.09157(17) 1.0277(2) 0.0313(9) Uani 1 1 d . . .
C5 C 0.44463(18) 0.07349(18) 1.0737(3) 0.0379(10) Uani 1 1 d . . .
H5 H 0.4571 0.0556 1.1030 0.045 Uiso 1 1 calc R . .
C6 C 0.4007(2) 0.0825(2) 1.0748(3) 0.0459(13) Uani 1 1 d . . .
H6 H 0.3828 0.0705 1.1045 0.055 Uiso 1 1 calc R . .
C7 C 0.38310(18) 0.1095(3) 1.0314(4) 0.0530(16) Uani 1 1 d . . .
H7 H 0.3536 0.1175 1.0326 0.064 Uiso 1 1 calc R . .
C8 C 0.41070(19) 0.1249(3) 0.9849(3) 0.0506(15) Uani 1 1 d . . .
H8 H 0.3984 0.1411 0.9536 0.061 Uiso 1 1 calc R . .
C9 C 0.53295(16) 0.06085(15) 0.9725(3) 0.0304(9) Uani 1 1 d . . .
C10 C 0.55587(16) 0.02183(18) 0.9783(3) 0.0376(10) Uani 1 1 d . . .
H10 H 0.5628 0.0103 1.0157 0.045 Uiso 1 1 calc R . .
C11 C 0.56803(19) 0.0006(2) 0.9255(4) 0.0465(12) Uani 1 1 d . . .
H11 H 0.5822 -0.0265 0.9275 0.056 Uiso 1 1 calc R . .
C12 C 0.5594(2) 0.0193(2) 0.8703(3) 0.0514(15) Uani 1 1 d . . .
H12 H 0.5691 0.0056 0.8354 0.062 Uiso 1 1 calc R . .
C13 C 0.5366(2) 0.0578(2) 0.8674(3) 0.0455(12) Uani 1 1 d . . .
H13 H 0.5293 0.0697 0.8303 0.055 Uiso 1 1 calc R . .
C14 C 0.68497(16) 0.11239(15) 1.1494(3) 0.0322(9) Uani 1 1 d . . .
C15 C 0.68504(17) 0.09767(18) 1.2081(3) 0.0370(10) Uani 1 1 d . . .
H15 H 0.6669 0.0744 1.2193 0.044 Uiso 1 1 calc R . .
C16 C 0.71220(16) 0.11753(19) 1.2505(3) 0.0373(11) Uani 1 1 d . . .
H16 H 0.7113 0.1093 1.2907 0.045 Uiso 1 1 calc R . .
C17 C 0.74021(18) 0.1495(2) 1.2308(3) 0.0487(13) Uani 1 1 d . . .
H17 H 0.7597 0.1626 1.2575 0.058 Uiso 1 1 calc R . .
C18 C 0.7398(2) 0.16293(19) 1.1703(4) 0.0476(13) Uani 1 1 d . . .
H18 H 0.7588 0.1850 1.1574 0.057 Uiso 1 1 calc R . .
C19 C 0.67473(14) 0.07378(16) 1.0529(2) 0.0299(9) Uani 1 1 d . . .
C20 C 0.66280(17) 0.03145(18) 1.0365(3) 0.0399(11) Uani 1 1 d . . .
H20 H 0.6433 0.0150 1.0596 0.048 Uiso 1 1 calc R . .
C21 C 0.68087(19) 0.01466(18) 0.9848(3) 0.0419(12) Uani 1 1 d . . .
H21 H 0.6726 -0.0132 0.9716 0.050 Uiso 1 1 calc R . .
C22 C 0.7109(2) 0.0384(2) 0.9524(3) 0.0471(13) Uani 1 1 d . . .
H22 H 0.7236 0.0271 0.9177 0.057 Uiso 1 1 calc R . .
C23 C 0.72158(19) 0.07965(18) 0.9735(3) 0.0389(11) Uani 1 1 d . . .
H23 H 0.7427 0.0956 0.9525 0.047 Uiso 1 1 calc R . .
C24 C 0.56515(17) 0.1559(2) 1.2595(3) 0.0440(13) Uani 1 1 d . . .
C25 C 0.5932(2) 0.1270(3) 1.2903(3) 0.0576(18) Uani 1 1 d . . .
H25 H 0.5925 0.0969 1.2828 0.069 Uiso 1 1 calc R . .
C26 C 0.6212(2) 0.1442(4) 1.3313(3) 0.067(2) Uani 1 1 d . . .
H26 H 0.6404 0.1258 1.3521 0.080 Uiso 1 1 calc R . .
C27 C 0.6215(2) 0.1903(4) 1.3426(4) 0.067(2) Uani 1 1 d . . .
H27 H 0.6416 0.2030 1.3690 0.081 Uiso 1 1 calc R . .
C28 C 0.5906(2) 0.2153(3) 1.3124(4) 0.0573(17) Uani 1 1 d . . .
H28 H 0.5889 0.2452 1.3213 0.069 Uiso 1 1 calc R . .
C29 C 0.48988(19) 0.1462(3) 1.2201(3) 0.0493(14) Uani 1 1 d . . .
C30 C 0.4616(2) 0.1097(3) 1.2190(3) 0.0506(15) Uani 1 1 d . . .
H30 H 0.4725 0.0811 1.2171 0.061 Uiso 1 1 calc R . .
C31 C 0.4157(2) 0.1181(3) 1.2211(3) 0.0516(14) Uani 1 1 d . . .
H31 H 0.3952 0.0954 1.2194 0.062 Uiso 1 1 calc R . .
C32 C 0.40226(18) 0.1631(3) 1.2257(3) 0.0534(16) Uani 1 1 d . . .
H32 H 0.3725 0.1702 1.2283 0.064 Uiso 1 1 calc R . .
C33 C 0.4319(2) 0.1941(3) 1.2264(3) 0.0496(14) Uani 1 1 d . . .
H33 H 0.4222 0.2231 1.2281 0.059 Uiso 1 1 calc R . .
C34 C 0.56417(19) 0.37679(16) 0.8429(3) 0.0369(10) Uani 1 1 d . . .
C35 C 0.63040(18) 0.38259(17) 0.8859(3) 0.0357(10) Uani 1 1 d . . .
C36 C 0.5712(2) 0.40236(17) 0.9361(3) 0.0430(12) Uani 1 1 d . . .
C37 C 0.4912(2) 0.3728(2) 0.7986(3) 0.0463(13) Uani 1 1 d . . .
C38 C 0.4731(3) 0.4147(3) 0.8009(4) 0.0648(19) Uani 1 1 d . . .
H38 H 0.4913 0.4393 0.8004 0.078 Uiso 1 1 calc R . .
C39 C 0.4295(4) 0.4197(3) 0.8038(5) 0.076(3) Uani 1 1 d . . .
H39 H 0.4176 0.4479 0.8036 0.091 Uiso 1 1 calc R . .
C40 C 0.4013(4) 0.3835(4) 0.8073(5) 0.083(3) Uani 1 1 d . . .
H40 H 0.3712 0.3872 0.8129 0.100 Uiso 1 1 calc R . .
C41 C 0.4204(3) 0.3398(3) 0.8017(5) 0.068(2) Uani 1 1 d . . .
H41 H 0.4028 0.3148 0.7996 0.082 Uiso 1 1 calc R . .
C42 C 0.55299(18) 0.34434(19) 0.7433(3) 0.0372(10) Uani 1 1 d . . .
C43 C 0.5836(2) 0.3640(2) 0.7061(3) 0.0469(13) Uani 1 1 d . . .
H43 H 0.5964 0.3907 0.7164 0.056 Uiso 1 1 calc R . .
C44 C 0.59490(19) 0.34319(19) 0.6532(3) 0.0403(11) Uani 1 1 d . . .
H44 H 0.6145 0.3563 0.6266 0.048 Uiso 1 1 calc R . .
C45 C 0.5763(2) 0.30193(17) 0.6405(3) 0.0373(10) Uani 1 1 d . . .
H45 H 0.5842 0.2867 0.6059 0.045 Uiso 1 1 calc R . .
C46 C 0.5463(2) 0.28432(17) 0.6798(3) 0.0378(10) Uani 1 1 d . . .
H46 H 0.5334 0.2573 0.6711 0.045 Uiso 1 1 calc R . .
C47 C 0.7018(2) 0.39425(18) 0.9309(3) 0.0419(12) Uani 1 1 d . . .
C48 C 0.6994(2) 0.4378(2) 0.9469(4) 0.0497(14) Uani 1 1 d . . .
H48 H 0.6807 0.4572 0.9268 0.060 Uiso 1 1 calc R . .
C49 C 0.7262(2) 0.4524(2) 0.9949(4) 0.0512(15) Uani 1 1 d . . .
H49 H 0.7259 0.4817 1.0067 0.061 Uiso 1 1 calc R . .
C50 C 0.7529(3) 0.4224(3) 1.0238(5) 0.0625(19) Uani 1 1 d . . .
H50 H 0.7703 0.4315 1.0558 0.075 Uiso 1 1 calc R . .
C51 C 0.7538(2) 0.3786(2) 1.0054(4) 0.0512(14) Uani 1 1 d . . .
H51 H 0.7719 0.3584 1.0245 0.061 Uiso 1 1 calc R . .
C52 C 0.6966(2) 0.3585(2) 0.8322(3) 0.0462(13) Uani 1 1 d . . .
C53 C 0.6907(2) 0.3741(2) 0.7755(3) 0.0460(12) Uani 1 1 d . . .
H53 H 0.6715 0.3973 0.7683 0.055 Uiso 1 1 calc R . .
C54 C 0.7140(2) 0.3546(3) 0.7283(3) 0.0509(14) Uani 1 1 d . . .
H54 H 0.7109 0.3648 0.6892 0.061 Uiso 1 1 calc R . .
C55 C 0.7424(2) 0.3187(3) 0.7419(4) 0.0546(16) Uani 1 1 d . . .
H55 H 0.7576 0.3043 0.7114 0.066 Uiso 1 1 calc R . .
C56 C 0.7471(2) 0.3057(2) 0.7997(3) 0.0474(13) Uani 1 1 d . . .
H56 H 0.7667 0.2831 0.8085 0.057 Uiso 1 1 calc R . .
C57 C 0.5805(2) 0.4363(2) 1.0350(3) 0.0446(13) Uani 1 1 d . . .
C58 C 0.6111(3) 0.4677(2) 1.0231(4) 0.0571(17) Uani 1 1 d . . .
H58 H 0.6149 0.4776 0.9840 0.069 Uiso 1 1 calc R . .
C59 C 0.6364(4) 0.4850(3) 1.0681(4) 0.076(3) Uani 1 1 d . . .
H59 H 0.6566 0.5075 1.0612 0.091 Uiso 1 1 calc R . .
C60 C 0.6297(4) 0.4661(3) 1.1273(5) 0.072(2) Uani 1 1 d . . .
H60 H 0.6472 0.4741 1.1597 0.086 Uiso 1 1 calc R . .
C61 C 0.5974(3) 0.4369(3) 1.1331(4) 0.068(2) Uani 1 1 d . . .
H61 H 0.5917 0.4265 1.1716 0.081 Uiso 1 1 calc R . .
C62 C 0.5059(2) 0.4224(2) 0.9958(3) 0.0483(13) Uani 1 1 d . . .
C63 C 0.4804(3) 0.4425(2) 0.9516(3) 0.0521(14) Uani 1 1 d . . .
H63 H 0.4933 0.4556 0.9183 0.063 Uiso 1 1 calc R . .
C64 C 0.4356(3) 0.4422(3) 0.9588(5) 0.071(2) Uani 1 1 d . . .
H64 H 0.4176 0.4538 0.9291 0.085 Uiso 1 1 calc R . .
C65 C 0.4173(3) 0.4249(5) 1.0102(5) 0.097(4) Uani 1 1 d . . .
H65 H 0.3875 0.4284 1.0181 0.116 Uiso 1 1 calc R . .
C66 C 0.4442(3) 0.4021(4) 1.0499(5) 0.082(3) Uani 1 1 d . . .
H66 H 0.4315 0.3854 1.0804 0.098 Uiso 1 1 calc R . .
C67 C 0.4670(2) 0.2130(3) 0.8631(3) 0.0519(15) Uani 1 1 d . . .
C68 C 0.5068(2) 0.1954(2) 0.8271(3) 0.0460(13) Uani 1 1 d . . .
C69 C 0.7316(3) 0.2446(2) 1.0170(4) 0.0592(18) Uani 1 1 d . . .
C70 C 0.7295(2) 0.2193(2) 0.9559(4) 0.0470(14) Uani 1 1 d . . .
C71 C 0.5415(3) 0.3166(4) 1.1921(4) 0.073(2) Uani 1 1 d . . .
C72 C 0.4951(2) 0.3078(4) 1.1646(4) 0.069(2) Uani 1 1 d . . .
N1 N 0.59780(14) 0.11754(17) 1.1616(2) 0.0353(9) Uani 1 1 d . . .
N2 N 0.52446(15) 0.11153(17) 1.1194(2) 0.0356(9) Uani 1 1 d . . .
N3 N 0.58693(12) 0.08685(13) 1.0636(2) 0.0283(7) Uani 1 1 d . . .
N4 N 0.51660(14) 0.08288(15) 1.0244(2) 0.0306(8) Uani 1 1 d . . .
N5 N 0.65700(13) 0.09453(15) 1.1044(2) 0.0320(8) Uani 1 1 d . . .
N6 N 0.53669(17) 0.1398(2) 1.2150(3) 0.0485(13) Uani 1 1 d . . .
N7 N 0.45371(14) 0.11698(17) 0.9846(2) 0.0375(9) Uani 1 1 d . . .
N8 N 0.52417(15) 0.07914(15) 0.9189(2) 0.0348(8) Uani 1 1 d . . .
N9 N 0.71250(16) 0.14423(16) 1.1320(3) 0.0389(9) Uani 1 1 d . . .
N10 N 0.70407(17) 0.09790(15) 1.0211(3) 0.0393(9) Uani 1 1 d . . .
N11 N 0.56279(18) 0.1991(2) 1.2710(3) 0.0521(14) Uani 1 1 d . . .
N12 N 0.47552(15) 0.1869(2) 1.2248(3) 0.0473(12) Uani 1 1 d . . .
N13 N 0.61437(18) 0.39719(18) 0.9374(3) 0.0443(11) Uani 1 1 d . . .
N14 N 0.54399(18) 0.39290(18) 0.8922(3) 0.0436(10) Uani 1 1 d . . .
N15 N 0.60747(17) 0.37161(16) 0.8355(2) 0.0388(9) Uani 1 1 d . . .
N16 N 0.53686(16) 0.36632(15) 0.7963(3) 0.0384(9) Uani 1 1 d . . .
N17 N 0.67523(16) 0.37804(17) 0.8816(3) 0.0405(10) Uani 1 1 d . . .
N18 N 0.5528(2) 0.41869(18) 0.9887(3) 0.0480(12) Uani 1 1 d . . .
N19 N 0.46499(18) 0.3368(2) 0.7999(3) 0.0496(12) Uani 1 1 d . . .
N20 N 0.53497(16) 0.30543(15) 0.7311(2) 0.0365(9) Uani 1 1 d . . .
N21 N 0.72777(18) 0.36601(17) 0.9590(3) 0.0428(11) Uani 1 1 d . . .
N22 N 0.72409(17) 0.32481(17) 0.8455(3) 0.0438(11) Uani 1 1 d . . .
N23 N 0.5741(3) 0.4221(2) 1.0914(4) 0.0620(16) Uani 1 1 d . . .
N24 N 0.4892(2) 0.4039(2) 1.0445(4) 0.0547(13) Uani 1 1 d . . .
O1 O 0.45503(18) 0.1903(2) 0.9062(3) 0.0631(15) Uani 1 1 d . . .
O2 O 0.45159(17) 0.24904(18) 0.8474(3) 0.0545(12) Uani 1 1 d . . .
O3 O 0.52230(16) 0.15943(15) 0.8417(3) 0.0490(10) Uani 1 1 d . . .
O4 O 0.51935(16) 0.21880(15) 0.7827(3) 0.0469(9) Uani 1 1 d . . .
O5 O 0.7276(3) 0.22201(19) 1.0636(3) 0.0734(18) Uani 1 1 d . . .
O6 O 0.7374(3) 0.2850(2) 1.0141(3) 0.087(3) Uani 1 1 d . . .
O7 O 0.72266(17) 0.17897(14) 0.9590(2) 0.0452(9) Uani 1 1 d . . .
O8 O 0.7348(2) 0.24118(17) 0.9092(3) 0.0553(12) Uani 1 1 d . . .
O9 O 0.47544(17) 0.2742(2) 1.1833(3) 0.0661(15) Uani 1 1 d . . .
O10 O 0.4796(2) 0.3348(3) 1.1292(4) 0.087(2) Uani 1 1 d . . .
O11 O 0.55603(17) 0.2903(3) 1.2282(3) 0.0683(16) Uani 1 1 d . . .
O12 O 0.5588(2) 0.3514(4) 1.1743(5) 0.107(4) Uani 1 1 d . . .
O1W O 0.5448(3) 0.1743(2) 0.9736(4) 0.080(2) Uani 1 1 d . . .
O2W O 0.4411(2) 0.0994(3) 0.8466(3) 0.0689(16) Uani 1 1 d . . .
O3W O 0.5393(2) 0.2861(2) 0.8737(4) 0.0702(15) Uani 1 1 d . . .
O4W O 0.4427(3) 0.2677(3) 0.7076(5) 0.092(2) Uani 1 1 d . . .
O5W O 0.6404(3) 0.1777(2) 1.0368(4) 0.081(2) Uani 1 1 d . . .
O6W O 0.8095(2) 0.3146(2) 0.9209(4) 0.078(2) Uani 1 1 d . . .
O7W O 0.5504(3) 0.2216(6) 1.1324(4) 0.119(4) Uani 1 1 d . . .
O8W O 0.48892(16) 0.26051(18) 1.3205(3) 0.0528(11) Uani 1 1 d . . .
O9W O 0.5558(3) 0.3216(3) 1.0464(11) 0.175(9) Uani 1 1 d . . .
O10W O 0.5000 0.0000 0.6562(6) 0.160(10) Uani 1 2 d S . .
O11W O 0.5449(4) 0.3240(3) 0.4544(7) 0.065(3) Uani 0.50 1 d P . .
O12W O 0.3626(4) 0.3050(7) 0.6580(8) 0.087(4) Uani 0.50 1 d P . .
O13W O 0.6520(3) 0.3027(4) 0.2335(5) 0.057(2) Uani 0.50 1 d P . .
O14W O 0.6438(3) 0.3349(8) 0.0535(11) 0.117(9) Uani 0.50 1 d P . .
O15W O 0.4987(6) 0.2885(5) 0.9802(6) 0.079(4) Uani 0.50 1 d P . .
O16W O 0.8664(6) 0.2457(5) 0.9035(14) 0.146(12) Uani 0.50 1 d P . .
O17W O 0.6840(10) 0.2998(8) 0.3472(14) 0.143(11) Uani 0.50 1 d P . .
N1O N 0.4878 0.4488 1.1985 0.166(8) Uiso 1 1 d . . .
N2O N 0.4748 0.3864 0.3172 0.077(2) Uiso 1 1 d . . .
N3O N 0.4206 0.1734 0.3655 0.0482(11) Uiso 1 1 d . . .
N4O N 0.4771 0.1691 0.6728 0.117(4) Uiso 1 1 d . . .
N5O N 0.8215 0.1787 1.0374 0.127(5) Uiso 1 1 d . . .
N6O N 0.6333 0.2542 0.9222 0.0611(15) Uiso 1 1 d . . .
O1N O 0.4882 0.4081 1.1924 0.211(9) Uiso 1 1 d . . .
O2N O 0.4948 0.4737 1.1519 0.281(15) Uiso 1 1 d . . .
O3N O 0.4868 0.4732 1.2413 0.221(10) Uiso 1 1 d . . .
O4N O 0.4722 0.3523 0.2813 0.121(3) Uiso 1 1 d . . .
O5N O 0.4836 0.3743 0.3653 0.228(12) Uiso 1 1 d . . .
O6N O 0.4767 0.4225 0.3129 0.133(4) Uiso 1 1 d . . .
O7N O 0.3858 0.1495 0.3695 0.0668(14) Uiso 1 1 d . . .
O8N O 0.4588 0.1587 0.3609 0.0645(13) Uiso 1 1 d . . .
O9N O 0.4144 0.2151 0.3640 0.0547(11) Uiso 1 1 d . . .
O11N O 0.5053 0.1358 0.6696 0.141(5) Uiso 1 1 d . . .
O10N O 0.4483 0.1625 0.7117 0.198(9) Uiso 1 1 d . . .
O12N O 0.4816 0.2018 0.6449 0.123(4) Uiso 1 1 d . . .
O13N O 0.7964 0.1494 1.0424 0.0844(19) Uiso 1 1 d . . .
O14N O 0.8602 0.1735 1.0650 0.134(4) Uiso 1 1 d . . .
O15N O 0.8112 0.2175 1.0139 0.161(6) Uiso 1 1 d . . .
O16N O 0.6347 0.2797 0.8817 0.113(3) Uiso 1 1 d . . .
O17N O 0.6104 0.2215 0.9123 0.131(4) Uiso 1 1 d . . .
O18N O 0.6573 0.2690 0.9642 0.166(6) Uiso 1 1 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'
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 N7 90.6(2) . . ?
O1 Cu1 N8 177.4(3) . . ?
N7 Cu1 N8 89.8(2) . . ?
O1 Cu1 O3 83.91(19) . . ?
N7 Cu1 O3 174.5(2) . . ?
N8 Cu1 O3 95.61(19) . . ?
O1 Cu1 O2W 89.9(3) . . ?
N7 Cu1 O2W 91.0(2) . . ?
N8 Cu1 O2W 87.6(2) . . ?
O3 Cu1 O2W 88.0(2) . . ?
O1 Cu1 O1W 90.8(3) . . ?
N7 Cu1 O1W 94.9(2) . . ?
N8 Cu1 O1W 91.7(2) . . ?
O3 Cu1 O1W 86.2(3) . . ?
O2W Cu1 O1W 174.0(3) . . ?
N19 Cu2 O4 176.4(2) . . ?
N19 Cu2 O2 93.5(2) . . ?
O4 Cu2 O2 84.2(2) . . ?
N19 Cu2 N20 88.8(2) . . ?
O4 Cu2 N20 93.39(19) . . ?
O2 Cu2 N20 177.0(2) . . ?
N19 Cu2 O4W 87.5(3) . . ?
O4 Cu2 O4W 95.4(3) . . ?
O2 Cu2 O4W 93.1(3) . . ?
N20 Cu2 O4W 88.9(3) . . ?
N19 Cu2 O3W 93.2(2) . . ?
O4 Cu2 O3W 83.8(2) . . ?
O2 Cu2 O3W 83.9(3) . . ?
N20 Cu2 O3W 94.1(2) . . ?
O4W Cu2 O3W 177.0(3) . . ?
O5 Cu3 N10 177.5(3) . . ?
O5 Cu3 O7 84.8(2) . . ?
N10 Cu3 O7 92.7(2) . . ?
O5 Cu3 N9 91.2(2) . . ?
N10 Cu3 N9 91.2(2) . . ?
O7 Cu3 N9 175.1(2) . . ?
O5 Cu3 O5W 88.5(3) . . ?
N10 Cu3 O5W 91.7(3) . . ?
O7 Cu3 O5W 88.3(2) . . ?
N9 Cu3 O5W 94.5(2) . . ?
O6 Cu4 N21 88.3(3) . . ?
O6 Cu4 O8 85.3(2) . . ?
N21 Cu4 O8 169.3(2) . . ?
O6 Cu4 N22 170.6(3) . . ?
N21 Cu4 N22 90.3(2) . . ?
O8 Cu4 N22 94.5(2) . . ?
O6 Cu4 O6W 95.7(4) . . ?
N21 Cu4 O6W 91.8(3) . . ?
O8 Cu4 O6W 97.4(3) . . ?
N22 Cu4 O6W 93.6(3) . . ?
N12 Cu5 O9 89.7(3) . . ?
N12 Cu5 N11 92.1(3) . . ?
O9 Cu5 N11 175.1(2) . . ?
N12 Cu5 O11 173.6(2) . . ?
O9 Cu5 O11 84.1(3) . . ?
N11 Cu5 O11 93.9(3) . . ?
N12 Cu5 O8W 93.0(2) . . ?
O9 Cu5 O8W 92.1(2) . . ?
N11 Cu5 O8W 92.3(2) . . ?
O11 Cu5 O8W 88.9(2) . . ?
N24 Cu6 O12 176.7(3) . . ?
N24 Cu6 O10 92.4(3) . . ?
O12 Cu6 O10 84.4(3) . . ?
N24 Cu6 N23 91.2(3) . . ?
O12 Cu6 N23 92.1(3) . . ?
O10 Cu6 N23 176.4(4) . . ?
N24 Cu6 O1N 99.9(2) . . ?
O12 Cu6 O1N 79.6(4) . . ?
O10 Cu6 O1N 74.9(3) . . ?
N23 Cu6 O1N 105.2(2) . . ?
N24 Cu6 O9W 94.2(6) . . ?
O12 Cu6 O9W 85.2(7) . . ?
O10 Cu6 O9W 84.9(4) . . ?
N23 Cu6 O9W 94.2(3) . . ?
O1N Cu6 O9W 155.7(5) . . ?
N3 C1 N2 127.7(5) . . ?
N3 C1 N4 117.2(4) . . ?
N2 C1 N4 115.1(4) . . ?
N3 C2 N1 128.8(4) . . ?
N3 C2 N5 117.3(4) . . ?
N1 C2 N5 113.9(4) . . ?
N1 C3 N2 127.2(5) . . ?
N1 C3 N6 116.0(5) . . ?
N2 C3 N6 116.8(5) . . ?
N7 C4 N4 117.2(4) . . ?
N7 C4 C5 121.1(5) . . ?
N4 C4 C5 121.7(5) . . ?
C6 C5 C4 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 119.1(5) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C8 118.9(5) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
N7 C8 C7 121.8(6) . . ?
N7 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
N8 C9 C10 122.5(5) . . ?
N8 C9 N4 117.2(4) . . ?
C10 C9 N4 120.2(5) . . ?
C9 C10 C11 116.9(6) . . ?
C9 C10 H10 121.6 . . ?
C11 C10 H10 121.6 . . ?
C12 C11 C10 120.9(6) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 119.4(6) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 N8 120.5(6) . . ?
C12 C13 H13 119.8 . . ?
N8 C13 H13 119.8 . . ?
N9 C14 C15 120.5(5) . . ?
N9 C14 N5 116.5(5) . . ?
C15 C14 N5 123.0(5) . . ?
C14 C15 C16 120.2(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 117.4(6) . . ?
C17 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
C16 C17 C18 120.6(6) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
N9 C18 C17 120.0(6) . . ?
N9 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N10 C19 C20 122.4(5) . . ?
N10 C19 N5 115.7(4) . . ?
C20 C19 N5 121.8(5) . . ?
C21 C20 C19 117.4(6) . . ?
C21 C20 H20 121.3 . . ?
C19 C20 H20 121.3 . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 117.2(5) . . ?
C21 C22 H22 121.4 . . ?
C23 C22 H22 121.4 . . ?
N10 C23 C22 124.5(5) . . ?
N10 C23 H23 117.8 . . ?
C22 C23 H23 117.8 . . ?
N11 C24 C25 123.5(6) . . ?
N11 C24 N6 116.4(6) . . ?
C25 C24 N6 120.1(7) . . ?
C26 C25 C24 118.2(9) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
C25 C26 C27 120.1(8) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 116.8(7) . . ?
C28 C27 H27 121.6 . . ?
C26 C27 H27 121.6 . . ?
N11 C28 C27 124.0(8) . . ?
N11 C28 H28 118.0 . . ?
C27 C28 H28 118.0 . . ?
N12 C29 C30 122.8(5) . . ?
N12 C29 N6 117.4(6) . . ?
C30 C29 N6 119.8(7) . . ?
C29 C30 C31 117.2(7) . . ?
C29 C30 H30 121.4 . . ?
C31 C30 H30 121.4 . . ?
C30 C31 C32 117.1(7) . . ?
C30 C31 H31 121.4 . . ?
C32 C31 H31 121.4 . . ?
C33 C32 C31 119.6(6) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 N12 124.4(8) . . ?
C32 C33 H33 117.8 . . ?
N12 C33 H33 117.8 . . ?
N15 C34 N14 126.2(5) . . ?
N15 C34 N16 118.5(5) . . ?
N14 C34 N16 115.3(5) . . ?
N13 C35 N15 127.5(5) . . ?
N13 C35 N17 117.3(5) . . ?
N15 C35 N17 115.2(5) . . ?
N14 C36 N13 128.0(5) . . ?
N14 C36 N18 117.0(6) . . ?
N13 C36 N18 115.0(6) . . ?
N19 C37 C38 120.5(7) . . ?
N19 C37 N16 118.1(6) . . ?
C38 C37 N16 121.4(7) . . ?
C39 C38 C37 119.9(9) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 121.4(8) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C41 118.1(8) . . ?
C39 C40 H40 121.0 . . ?
C41 C40 H40 121.0 . . ?
N19 C41 C40 117.5(9) . . ?
N19 C41 H41 121.3 . . ?
C40 C41 H41 121.3 . . ?
N20 C42 C43 122.4(5) . . ?
N20 C42 N16 116.1(5) . . ?
C43 C42 N16 121.4(6) . . ?
C44 C43 C42 118.9(6) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C43 C44 C45 118.7(5) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C46 C45 C44 119.1(5) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
N20 C46 C45 121.5(5) . . ?
N20 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
N21 C47 C48 122.3(6) . . ?
N21 C47 N17 118.1(5) . . ?
C48 C47 N17 119.6(6) . . ?
C47 C48 C49 117.8(7) . . ?
C47 C48 H48 121.1 . . ?
C49 C48 H48 121.1 . . ?
C50 C49 C48 119.1(6) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C49 C50 C51 120.3(7) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
N21 C51 C50 118.9(7) . . ?
N21 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
N22 C52 C53 123.2(6) . . ?
N22 C52 N17 115.5(6) . . ?
C53 C52 N17 121.3(6) . . ?
C52 C53 C54 119.0(7) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
C53 C54 C55 118.1(6) . . ?
C53 C54 H54 121.0 . . ?
C55 C54 H54 121.0 . . ?
C56 C55 C54 119.3(6) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C55 C56 N22 122.2(6) . . ?
C55 C56 H56 118.9 . . ?
N22 C56 H56 118.9 . . ?
N23 C57 C58 120.4(7) . . ?
N23 C57 N18 117.9(6) . . ?
C58 C57 N18 121.6(6) . . ?
C57 C58 C59 120.8(8) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C58 C59 C60 115.7(8) . . ?
C58 C59 H59 122.1 . . ?
C60 C59 H59 122.1 . . ?
C61 C60 C59 117.2(8) . . ?
C61 C60 H60 121.4 . . ?
C59 C60 H60 121.4 . . ?
N23 C61 C60 125.8(9) . . ?
N23 C61 H61 117.1 . . ?
C60 C61 H61 117.1 . . ?
N24 C62 C63 123.5(6) . . ?
N24 C62 N18 115.9(7) . . ?
C63 C62 N18 120.5(6) . . ?
C64 C63 C62 117.8(7) . . ?
C64 C63 H63 121.1 . . ?
C62 C63 H63 121.1 . . ?
C63 C64 C65 120.1(9) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C64 C65 C66 118.9(8) . . ?
C64 C65 H65 120.5 . . ?
C66 C65 H65 120.5 . . ?
N24 C66 C65 120.6(9) . . ?
N24 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
O1 C67 O2 126.9(7) . . ?
O1 C67 C68 116.0(6) . . ?
O2 C67 C68 117.0(6) . . ?
O3 C68 O4 125.7(6) . . ?
O3 C68 C67 117.9(6) . . ?
O4 C68 C67 116.2(6) . . ?
O6 C69 O5 126.8(8) . . ?
O6 C69 C70 116.6(7) . . ?
O5 C69 C70 116.6(6) . . ?
O7 C70 O8 126.5(7) . . ?
O7 C70 C69 116.3(6) . . ?
O8 C70 C69 117.3(5) . . ?
O11 C71 O12 128.1(10) . . ?
O11 C71 C72 118.4(8) . . ?
O12 C71 C72 113.5(9) . . ?
O10 C72 O9 125.0(8) . . ?
O10 C72 C71 119.0(8) . . ?
O9 C72 C71 116.0(7) . . ?
C2 N1 C3 111.2(4) . . ?
C1 N2 C3 111.9(4) . . ?
C2 N3 C1 113.2(4) . . ?
C1 N4 C4 120.8(4) . . ?
C1 N4 C9 120.9(4) . . ?
C4 N4 C9 118.2(4) . . ?
C2 N5 C19 119.2(4) . . ?
C2 N5 C14 119.8(4) . . ?
C19 N5 C14 120.9(4) . . ?
C3 N6 C24 119.8(5) . . ?
C3 N6 C29 119.4(5) . . ?
C24 N6 C29 120.3(5) . . ?
C8 N7 C4 119.3(5) . . ?
C8 N7 Cu1 119.6(4) . . ?
C4 N7 Cu1 120.5(4) . . ?
C9 N8 C13 119.6(5) . . ?
C9 N8 Cu1 120.2(4) . . ?
C13 N8 Cu1 120.1(4) . . ?
C18 N9 C14 121.2(6) . . ?
C18 N9 Cu3 119.9(4) . . ?
C14 N9 Cu3 118.7(4) . . ?
C23 N10 C19 117.6(5) . . ?
C23 N10 Cu3 122.8(4) . . ?
C19 N10 Cu3 119.5(4) . . ?
C24 N11 C28 117.2(6) . . ?
C24 N11 Cu5 120.4(4) . . ?
C28 N11 Cu5 122.4(6) . . ?
C29 N12 C33 118.8(6) . . ?
C29 N12 Cu5 120.6(4) . . ?
C33 N12 Cu5 120.6(6) . . ?
C36 N13 C35 112.7(5) . . ?
C36 N14 C34 113.6(5) . . ?
C34 N15 C35 111.9(5) . . ?
C34 N16 C37 122.7(5) . . ?
C34 N16 C42 121.6(5) . . ?
C37 N16 C42 115.6(5) . . ?
C35 N17 C52 123.6(5) . . ?
C35 N17 C47 117.7(5) . . ?
C52 N17 C47 118.7(5) . . ?
C36 N18 C57 120.2(6) . . ?
C36 N18 C62 121.2(6) . . ?
C57 N18 C62 118.2(5) . . ?
C37 N19 C41 122.3(6) . . ?
C37 N19 Cu2 118.8(4) . . ?
C41 N19 Cu2 118.4(6) . . ?
C42 N20 C46 119.3(5) . . ?
C42 N20 Cu2 120.2(4) . . ?
C46 N20 Cu2 120.5(4) . . ?
C47 N21 C51 121.7(6) . . ?
C47 N21 Cu4 121.6(4) . . ?
C51 N21 Cu4 116.3(5) . . ?
C52 N22 C56 118.2(6) . . ?
C52 N22 Cu4 123.1(4) . . ?
C56 N22 Cu4 118.5(5) . . ?
C61 N23 C57 119.9(7) . . ?
C61 N23 Cu6 120.4(7) . . ?
C57 N23 Cu6 119.6(6) . . ?
C62 N24 C66 118.1(7) . . ?
C62 N24 Cu6 123.5(5) . . ?
C66 N24 Cu6 118.4(6) . . ?
C67 O1 Cu1 112.1(4) . . ?
C67 O2 Cu2 110.1(4) . . ?
C68 O3 Cu1 109.9(4) . . ?
C68 O4 Cu2 109.2(4) . . ?
C69 O5 Cu3 111.2(5) . . ?
C69 O6 Cu4 110.4(5) . . ?
C70 O7 Cu3 110.9(5) . . ?
C70 O8 Cu4 109.5(4) . . ?
C72 O9 Cu5 109.6(5) . . ?
C72 O10 Cu6 109.5(6) . . ?
C71 O11 Cu5 109.6(6) . . ?
C71 O12 Cu6 112.4(7) . . ?
O3N N1O O1N 134.083(3) . . ?
O3N N1O O2N 106.215(13) . . ?
O1N N1O O2N 119.186(10) . . ?
O6N N2O O5N 112.336(3) . . ?
O6N N2O O4N 137.566(8) . . ?
O5N N2O O4N 108.981(11) . . ?
O8N N3O O9N 119.3 . . ?
O8N N3O O7N 124.5 . . ?
O9N N3O O7N 116.2 . . ?
O12N N4O O10N 125.633(5) . . ?
O12N N4O O11N 122.605(4) . . ?
O10N N4O O11N 111.532(1) . . ?
O13N N5O O15N 123.829(1) . . ?
O13N N5O O14N 115.963(2) . . ?
O15N N5O O14N 119.486(3) . . ?
O16N N6O O17N 114.201(9) . . ?
O16N N6O O18N 107.865(12) . . ?
O17N N6O O18N 137.922(3) . . ?
N1O O1N Cu6 117.69(4) . . ?
N1O O2N O2N 126.911(7) . 2_665 ?
N1O O3N O3N 122.564(5) . 2_665 ?
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 1.976(5) . ?
Cu1 N7 2.006(5) . ?
Cu1 N8 2.013(5) . ?
Cu1 O3 2.016(4) . ?
Cu1 O2W 2.385(6) . ?
Cu1 O1W 2.430(7) . ?
Cu2 N19 1.978(6) . ?
Cu2 O4 1.990(4) . ?
Cu2 O2 2.000(5) . ?
Cu2 N20 2.011(5) . ?
Cu2 O4W 2.366(9) . ?
Cu2 O3W 2.395(7) . ?
Cu3 O5 1.971(6) . ?
Cu3 N10 1.983(5) . ?
Cu3 O7 1.999(5) . ?
Cu3 N9 2.015(5) . ?
Cu3 O5W 2.353(7) . ?
Cu4 O6 1.983(6) . ?
Cu4 N21 1.987(6) . ?
Cu4 O8 1.989(5) . ?
Cu4 N22 1.998(6) . ?
Cu4 O6W 2.255(6) . ?
Cu5 N12 1.976(6) . ?
Cu5 O9 2.005(6) . ?
Cu5 N11 2.007(6) . ?
Cu5 O11 2.012(7) . ?
Cu5 O8W 2.309(5) . ?
Cu6 N24 1.951(7) . ?
Cu6 O12 1.973(7) . ?
Cu6 O10 1.981(7) . ?
Cu6 N23 2.019(6) . ?
Cu6 O1N 2.347(2) . ?
Cu6 O9W 2.421(14) . ?
C1 N3 1.322(6) . ?
C1 N2 1.341(7) . ?
C1 N4 1.387(6) . ?
C2 N3 1.311(7) . ?
C2 N1 1.347(6) . ?
C2 N5 1.412(6) . ?
C3 N1 1.348(6) . ?
C3 N2 1.361(7) . ?
C3 N6 1.372(7) . ?
C4 N7 1.343(7) . ?
C4 N4 1.407(6) . ?
C4 C5 1.415(7) . ?
C5 C6 1.364(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.413(9) . ?
C7 H7 0.9300 . ?
C8 N7 1.329(7) . ?
C8 H8 0.9300 . ?
C9 N8 1.346(7) . ?
C9 C10 1.381(7) . ?
C9 N4 1.425(6) . ?
C10 C11 1.391(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.362(11) . ?
C12 H12 0.9300 . ?
C13 N8 1.370(8) . ?
C13 H13 0.9300 . ?
C14 N9 1.336(7) . ?
C14 C15 1.384(8) . ?
C14 N5 1.422(6) . ?
C15 C16 1.392(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.407(11) . ?
C17 H17 0.9300 . ?
C18 N9 1.320(9) . ?
C18 H18 0.9300 . ?
C19 N10 1.355(7) . ?
C19 C20 1.385(7) . ?
C19 N5 1.416(6) . ?
C20 C21 1.376(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(9) . ?
C22 H22 0.9300 . ?
C23 N10 1.310(8) . ?
C23 H23 0.9300 . ?
C24 N11 1.339(10) . ?
C24 C25 1.403(10) . ?
C24 N6 1.405(7) . ?
C25 C26 1.353(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.426(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(13) . ?
C27 H27 0.9300 . ?
C28 N11 1.346(9) . ?
C28 H28 0.9300 . ?
C29 N12 1.317(11) . ?
C29 C30 1.403(11) . ?
C29 N6 1.440(7) . ?
C30 C31 1.420(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.429(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.303(11) . ?
C32 H32 0.9300 . ?
C33 N12 1.343(8) . ?
C33 H33 0.9300 . ?
C34 N15 1.335(8) . ?
C34 N14 1.350(7) . ?
C34 N16 1.368(8) . ?
C35 N13 1.325(8) . ?
C35 N15 1.362(8) . ?
C35 N17 1.373(7) . ?
C36 N14 1.313(9) . ?
C36 N13 1.321(9) . ?
C36 N18 1.391(7) . ?
C37 N19 1.351(9) . ?
C37 C38 1.391(10) . ?
C37 N16 1.402(8) . ?
C38 C39 1.333(15) . ?
C38 H38 0.9300 . ?
C39 C40 1.397(19) . ?
C39 H39 0.9300 . ?
C40 C41 1.454(12) . ?
C40 H40 0.9300 . ?
C41 N19 1.358(10) . ?
C41 H41 0.9300 . ?
C42 N20 1.331(8) . ?
C42 C43 1.383(9) . ?
C42 N16 1.442(7) . ?
C43 C44 1.380(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.404(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.373(8) . ?
C45 H45 0.9300 . ?
C46 N20 1.354(7) . ?
C46 H46 0.9300 . ?
C47 N21 1.323(9) . ?
C47 C48 1.373(9) . ?
C47 N17 1.451(7) . ?
C48 C49 1.416(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.378(13) . ?
C49 H49 0.9300 . ?
C50 C51 1.394(11) . ?
C50 H50 0.9300 . ?
C51 N21 1.355(9) . ?
C51 H51 0.9300 . ?
C52 N22 1.355(9) . ?
C52 C53 1.360(10) . ?
C52 N17 1.409(8) . ?
C53 C54 1.400(10) . ?
C53 H53 0.9300 . ?
C54 C55 1.423(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.355(11) . ?
C55 H55 0.9300 . ?
C56 N22 1.367(8) . ?
C56 H56 0.9300 . ?
C57 N23 1.343(9) . ?
C57 C58 1.360(9) . ?
C57 N18 1.434(8) . ?
C58 C59 1.367(12) . ?
C58 H58 0.9300 . ?
C59 C60 1.454(15) . ?
C59 H59 0.9300 . ?
C60 C61 1.327(14) . ?
C60 H60 0.9300 . ?
C61 N23 1.253(12) . ?
C61 H61 0.9300 . ?
C62 N24 1.324(10) . ?
C62 C63 1.395(11) . ?
C62 N18 1.437(9) . ?
C63 C64 1.370(12) . ?
C63 H63 0.9300 . ?
C64 C65 1.377(13) . ?
C64 H64 0.9300 . ?
C65 C66 1.388(14) . ?
C65 H65 0.9300 . ?
C66 N24 1.376(11) . ?
C66 H66 0.9300 . ?
C67 O1 1.238(9) . ?
C67 O2 1.241(9) . ?
C67 C68 1.547(9) . ?
C68 O3 1.233(9) . ?
C68 O4 1.277(8) . ?
C69 O6 1.242(10) . ?
C69 O5 1.253(10) . ?
C69 C70 1.567(11) . ?
C70 O7 1.244(8) . ?
C70 O8 1.246(9) . ?
C71 O11 1.215(13) . ?
C71 O12 1.245(14) . ?
C71 C72 1.561(13) . ?
C72 O10 1.232(11) . ?
C72 O9 1.255(11) . ?
N1O O3N 1.20797(13) . ?
N1O O1N 1.24411(18) . ?
N1O O2N 1.3022(2) . ?
N2O O6N 1.10271(15) . ?
N2O O5N 1.1656(2) . ?
N2O O4N 1.31157(16) . ?
N3O O8N 1.24949(18) . ?
N3O O9N 1.28000(18) . ?
N3O O7N 1.28697(19) . ?
N4O O12N 1.17736(14) . ?
N4O O10N 1.24751(15) . ?
N4O O11N 1.32797(19) . ?
N5O O13N 1.17680(17) . ?
N5O O15N 1.32931(16) . ?
N5O O14N 1.33698(15) . ?
N6O O16N 1.19147(16) . ?
N6O O17N 1.23320(16) . ?
N6O O18N 1.27036(15) . ?
O2N O2N 1.6320(2) 2_665 ?
O3N O3N 1.8181(3) 2_665 ?
