#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/45/7014508.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_7014508
loop_
_publ_author_name
'Yan, Shao-Hua'
'Zheng, Xiang-Jun'
'Li, Li-Cun'
'Yuan, Da-Qiang'
'Jin, Lin-Pei'
_publ_section_title
;
 Self-assembly and characterization of copper 3,4-pyridinedicarboxylate
 complexes based on a variety of polynuclear hydroxo clusters.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1758
_journal_page_last               1767
_journal_paper_doi               10.1039/c0dt00917b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C62 H65 Cu4 N10 O23.5'
_chemical_formula_weight         1580.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 108.9330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5404(4)
_cell_length_b                   13.6621(3)
_cell_length_c                   26.2612(5)
_cell_measurement_reflns_used    7828
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.70
_cell_measurement_theta_min      2.20
_cell_volume                     6631.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25530
_diffrn_reflns_theta_full        23.77
_diffrn_reflns_theta_max         23.77
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  0.9605
_exptl_absorpt_correction_T_min  0.7551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             3244
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         10012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0504
_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)+(0.0727P)²+15.3315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                7582
_reflns_number_total             10012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00917B.TXT
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C62 H65 Cu4 N10 O23.50'
_cod_database_code               7014508
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-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
C1 C 0.0441(3) 0.6951(4) 0.1310(2) 0.0490(15) Uani 1 1 d . . .
H1 H 0.0768 0.6925 0.1120 0.059 Uiso 1 1 calc R . .
C2 C -0.0292(4) 0.7006(5) 0.1016(3) 0.0616(18) Uani 1 1 d . . .
H2 H -0.0447 0.7027 0.0642 0.074 Uiso 1 1 calc R . .
C3 C -0.0770(3) 0.7027(5) 0.1287(3) 0.0620(19) Uani 1 1 d . . .
H3 H -0.1263 0.7051 0.1099 0.074 Uiso 1 1 calc R . .
C4 C -0.0525(3) 0.7012(4) 0.1855(3) 0.0514(16) Uani 1 1 d . . .
C5 C -0.0984(3) 0.7041(5) 0.2182(4) 0.063(2) Uani 1 1 d . . .
H5 H -0.1483 0.7066 0.2016 0.076 Uiso 1 1 calc R . .
C6 C -0.0720(3) 0.7033(5) 0.2720(4) 0.062(2) Uani 1 1 d . . .
H6 H -0.1036 0.7052 0.2919 0.075 Uiso 1 1 calc R . .
C7 C 0.0051(3) 0.6997(4) 0.2995(3) 0.0474(15) Uani 1 1 d . . .
C8 C 0.0379(4) 0.6983(4) 0.3559(3) 0.0597(18) Uani 1 1 d . . .
H8 H 0.0096 0.7019 0.3782 0.072 Uiso 1 1 calc R . .
C9 C 0.1105(4) 0.6919(4) 0.3774(3) 0.0529(16) Uani 1 1 d . . .
H9 H 0.1325 0.6936 0.4145 0.064 Uiso 1 1 calc R . .
C10 C 0.1524(3) 0.6826(4) 0.3435(2) 0.0420(13) Uani 1 1 d . . .
H10 H 0.2022 0.6750 0.3590 0.050 Uiso 1 1 calc R . .
C11 C 0.0225(3) 0.6963(4) 0.2113(2) 0.0371(13) Uani 1 1 d . . .
C12 C 0.0515(3) 0.6938(3) 0.2689(2) 0.0363(12) Uani 1 1 d . . .
C13 C 0.3038(4) 0.5449(5) 0.1065(3) 0.0542(16) Uani 1 1 d . . .
H13 H 0.2535 0.5466 0.0943 0.065 Uiso 1 1 calc R . .
C14 C 0.3401(5) 0.5372(5) 0.0688(3) 0.070(2) Uani 1 1 d . . .
H14 H 0.3143 0.5337 0.0323 0.084 Uiso 1 1 calc R . .
C15 C 0.4131(5) 0.5349(5) 0.0863(3) 0.071(2) Uani 1 1 d . . .
H15 H 0.4376 0.5303 0.0613 0.086 Uiso 1 1 calc R . .
C16 C 0.4525(4) 0.5393(4) 0.1410(3) 0.0533(17) Uani 1 1 d . . .
C17 C 0.5295(4) 0.5374(5) 0.1648(4) 0.069(2) Uani 1 1 d . . .
H17 H 0.5579 0.5353 0.1425 0.083 Uiso 1 1 calc R . .
C18 C 0.5618(4) 0.5386(5) 0.2180(4) 0.067(2) Uani 1 1 d . . .
H18 H 0.6121 0.5370 0.2315 0.080 Uiso 1 1 calc R . .
C19 C 0.5219(3) 0.5422(4) 0.2548(3) 0.0455(15) Uani 1 1 d . . .
C20 C 0.5524(3) 0.5398(4) 0.3105(3) 0.0577(18) Uani 1 1 d . . .
H20 H 0.6024 0.5378 0.3265 0.069 Uiso 1 1 calc R . .
C21 C 0.5083(3) 0.5403(4) 0.3420(3) 0.0532(16) Uani 1 1 d . . .
H21 H 0.5279 0.5386 0.3793 0.064 Uiso 1 1 calc R . .
C22 C 0.4336(3) 0.5436(4) 0.3169(2) 0.0415(13) Uani 1 1 d . . .
H22 H 0.4042 0.5433 0.3386 0.050 Uiso 1 1 calc R . .
C23 C 0.4110(3) 0.5457(4) 0.1765(2) 0.0385(13) Uani 1 1 d . . .
C24 C 0.4458(3) 0.5456(3) 0.2331(2) 0.0366(13) Uani 1 1 d . . .
C25 C 0.0871(3) 0.4490(4) 0.1780(2) 0.0421(13) Uani 1 1 d . . .
H25 H 0.1182 0.4489 0.1577 0.051 Uiso 1 1 calc R . .
C26 C 0.0130(3) 0.4518(4) 0.1503(3) 0.0541(16) Uani 1 1 d . . .
H26 H -0.0042 0.4529 0.1129 0.065 Uiso 1 1 calc R . .
C27 C -0.0337(3) 0.4530(4) 0.1794(3) 0.0525(16) Uani 1 1 d . . .
H27 H -0.0834 0.4545 0.1618 0.063 Uiso 1 1 calc R . .
C28 C -0.0062(3) 0.4518(4) 0.2359(3) 0.0439(15) Uani 1 1 d . . .
C29 C -0.0491(3) 0.4546(4) 0.2704(3) 0.0550(17) Uani 1 1 d . . .
H29 H -0.0992 0.4572 0.2554 0.066 Uiso 1 1 calc R . .
C30 C -0.0191(3) 0.4536(4) 0.3240(3) 0.0537(17) Uani 1 1 d . . .
H30 H -0.0489 0.4561 0.3453 0.064 Uiso 1 1 calc R . .
C31 C 0.0579(3) 0.4487(4) 0.3495(3) 0.0447(14) Uani 1 1 d . . .
C32 C 0.0931(3) 0.4468(4) 0.4049(3) 0.0552(16) Uani 1 1 d . . .
H32 H 0.0664 0.4497 0.4285 0.066 Uiso 1 1 calc R . .
C33 C 0.1666(4) 0.4409(5) 0.4246(3) 0.0552(16) Uani 1 1 d . . .
H33 H 0.1901 0.4407 0.4615 0.066 Uiso 1 1 calc R . .
C34 C 0.2063(3) 0.4351(4) 0.3893(2) 0.0444(14) Uani 1 1 d . . .
H34 H 0.2564 0.4301 0.4032 0.053 Uiso 1 1 calc R . .
C35 C 0.0698(3) 0.4475(3) 0.2596(2) 0.0342(12) Uani 1 1 d . . .
C36 C 0.1011(3) 0.4445(3) 0.3164(2) 0.0346(12) Uani 1 1 d . . .
C37 C 0.3664(3) 0.2953(4) 0.1584(2) 0.0444(14) Uani 1 1 d . . .
H37 H 0.3163 0.2961 0.1427 0.053 Uiso 1 1 calc R . .
C38 C 0.4091(4) 0.2873(5) 0.1250(3) 0.0541(16) Uani 1 1 d . . .
H38 H 0.3878 0.2829 0.0879 0.065 Uiso 1 1 calc R . .
C39 C 0.4823(4) 0.2858(4) 0.1477(3) 0.0516(16) Uani 1 1 d . . .
H39 H 0.5112 0.2818 0.1257 0.062 Uiso 1 1 calc R . .
C40 C 0.5145(3) 0.2902(4) 0.2030(2) 0.0400(13) Uani 1 1 d . . .
C41 C 0.5904(3) 0.2870(4) 0.2308(3) 0.0520(17) Uani 1 1 d . . .
H41 H 0.6221 0.2825 0.2110 0.062 Uiso 1 1 calc R . .
C42 C 0.6175(3) 0.2904(4) 0.2848(3) 0.0477(15) Uani 1 1 d . . .
H42 H 0.6674 0.2897 0.3015 0.057 Uiso 1 1 calc R . .
C43 C 0.5707(3) 0.2952(4) 0.3173(2) 0.0404(13) Uani 1 1 d . . .
C44 C 0.5942(3) 0.2980(4) 0.3729(3) 0.0513(15) Uani 1 1 d . . .
H44 H 0.6434 0.2955 0.3921 0.062 Uiso 1 1 calc R . .
C45 C 0.5447(3) 0.3045(5) 0.3999(3) 0.0557(16) Uani 1 1 d . . .
H45 H 0.5598 0.3061 0.4373 0.067 Uiso 1 1 calc R . .
C46 C 0.4719(3) 0.3085(4) 0.3701(2) 0.0463(14) Uani 1 1 d . . .
H46 H 0.4388 0.3143 0.3886 0.056 Uiso 1 1 calc R . .
C47 C 0.4676(3) 0.2963(3) 0.2334(2) 0.0339(12) Uani 1 1 d . . .
C48 C 0.4959(3) 0.2987(3) 0.2910(2) 0.0312(11) Uani 1 1 d . . .
C49 C 0.2111(3) 0.8924(4) 0.2090(2) 0.0400(13) Uani 1 1 d . . .
H49 H 0.1952 0.8686 0.1740 0.048 Uiso 1 1 calc R . .
C50 C 0.2285(2) 0.9924(4) 0.2169(2) 0.0349(12) Uani 1 1 d . . .
C51 C 0.2189(3) 1.0518(4) 0.1668(2) 0.0453(14) Uani 1 1 d . . .
C52 C 0.2518(2) 1.0276(4) 0.2691(2) 0.0343(12) Uani 1 1 d . . .
C53 C 0.2750(2) 1.1343(4) 0.2830(2) 0.0366(13) Uani 1 1 d . . .
C54 C 0.2589(3) 0.9626(4) 0.3103(2) 0.0382(13) Uani 1 1 d . . .
H54 H 0.2761 0.9839 0.3459 0.046 Uiso 1 1 calc R . .
C55 C 0.2408(3) 0.8658(4) 0.2991(2) 0.0389(13) Uani 1 1 d . . .
H55 H 0.2457 0.8232 0.3277 0.047 Uiso 1 1 calc R . .
C56 C 0.5570(3) 0.7653(6) 0.5084(3) 0.0590(17) Uani 1 1 d . . .
H56 H 0.6035 0.7860 0.5277 0.071 Uiso 1 1 calc R . .
C57 C 0.5024(3) 0.8347(5) 0.4934(2) 0.0528(16) Uani 1 1 d . . .
H57 H 0.5122 0.8998 0.5035 0.063 Uiso 1 1 calc R . .
C58 C 0.4324(3) 0.8059(4) 0.4628(2) 0.0412(13) Uani 1 1 d . . .
C59 C 0.3718(3) 0.8805(5) 0.4481(2) 0.0486(15) Uani 1 1 d . . .
C60 C 0.4209(3) 0.7079(4) 0.4489(2) 0.0422(13) Uani 1 1 d . . .
C61 C 0.3514(3) 0.6656(4) 0.4108(3) 0.0467(14) Uani 1 1 d . . .
C62 C 0.4788(3) 0.6434(5) 0.4668(2) 0.0499(15) Uani 1 1 d . . .
H62 H 0.4706 0.5776 0.4578 0.060 Uiso 1 1 calc R . .
Cu1 Cu 0.17365(3) 0.67184(4) 0.23345(2) 0.03107(18) Uani 1 1 d . . .
Cu2 Cu 0.29638(3) 0.56566(4) 0.21856(2) 0.03020(17) Uani 1 1 d . . .
Cu3 Cu 0.22066(3) 0.42763(4) 0.27873(2) 0.03093(17) Uani 1 1 d . . .
Cu4 Cu 0.34406(3) 0.32417(4) 0.26661(2) 0.03049(17) Uani 1 1 d . . .
N1 N 0.0705(2) 0.6933(3) 0.18402(18) 0.0370(10) Uani 1 1 d . . .
N2 N 0.1243(2) 0.6843(3) 0.29012(18) 0.0339(10) Uani 1 1 d . . .
N3 N 0.3379(2) 0.5497(3) 0.15860(18) 0.0365(10) Uani 1 1 d . . .
N4 N 0.4024(2) 0.5470(3) 0.26435(17) 0.0323(10) Uani 1 1 d . . .
N5 N 0.1159(2) 0.4464(3) 0.23007(18) 0.0355(10) Uani 1 1 d . . .
N6 N 0.1745(2) 0.4365(3) 0.33634(18) 0.0362(10) Uani 1 1 d . . .
N7 N 0.3943(2) 0.3018(3) 0.21096(17) 0.0316(9) Uani 1 1 d . . .
N8 N 0.4468(2) 0.3047(3) 0.31745(17) 0.0321(10) Uani 1 1 d . . .
N9 N 0.2163(2) 0.8301(3) 0.24908(18) 0.0357(10) Uani 1 1 d . . .
N10 N 0.5465(3) 0.6710(5) 0.4967(2) 0.0649(16) Uani 1 1 d . . .
O1 O 0.25408(16) 0.5880(2) 0.27526(13) 0.0286(7) Uani 1 1 d . . .
H1C H 0.2811 0.6157 0.3037 0.034 Uiso 1 1 d R . .
O2 O 0.20952(18) 0.6310(3) 0.17661(14) 0.0418(9) Uani 1 1 d . . .
H2C H 0.2178 0.6722 0.1551 0.050 Uiso 1 1 d R . .
O3 O 0.26425(17) 0.4080(2) 0.22220(13) 0.0311(8) Uani 1 1 d . . .
H3C H 0.2370 0.3758 0.1957 0.037 Uiso 1 1 d R . .
O4 O 0.30819(17) 0.3653(2) 0.32390(13) 0.0328(8) Uani 1 1 d . . .
H4C H 0.2963 0.3093 0.3323 0.039 Uiso 1 1 d R . .
O5 O 0.2656(3) 1.0408(4) 0.1447(2) 0.0780(15) Uani 1 1 d . . .
O6 O 0.1639(2) 1.1042(3) 0.15098(17) 0.0598(11) Uani 1 1 d . . .
O7 O 0.2906(2) 1.1818(3) 0.24891(16) 0.0483(10) Uani 1 1 d . . .
O8 O 0.2773(2) 1.1650(3) 0.32891(16) 0.0523(10) Uani 1 1 d . . .
O9 O 0.3884(3) 0.9677(3) 0.4469(2) 0.0737(14) Uani 1 1 d . . .
O10 O 0.3095(2) 0.8484(3) 0.44036(19) 0.0644(12) Uani 1 1 d . . .
O11 O 0.3371(2) 0.6895(3) 0.36325(16) 0.0540(11) Uani 1 1 d . . .
O12 O 0.3163(3) 0.6082(4) 0.4302(2) 0.0802(15) Uani 1 1 d . . .
O1W O 0.1866(3) 0.3007(3) 0.1349(2) 0.0793(15) Uani 1 1 d . . .
H1A H 0.1648 0.3065 0.1013 0.095 Uiso 1 1 d R . .
H1B H 0.1725 0.2476 0.1452 0.095 Uiso 1 1 d R . .
O2W O 0.2832(3) 0.1101(4) 0.43019(18) 0.0728(13) Uani 1 1 d . . .
H2A H 0.2868 0.1323 0.4009 0.087 Uiso 1 1 d R . .
H2B H 0.3184 0.0712 0.4435 0.087 Uiso 1 1 d R . .
O3W O 0.3634(3) 0.4821(4) 0.5159(2) 0.0978(18) Uani 1 1 d . . .
H3A H 0.3705 0.5337 0.5002 0.117 Uiso 1 1 d R . .
H3B H 0.3815 0.4343 0.5038 0.117 Uiso 1 1 d R . .
O4W O 0.2655(4) 0.7144(6) 0.5061(3) 0.125(2) Uani 1 1 d . . .
H4A H 0.2867 0.7614 0.4962 0.150 Uiso 1 1 d R . .
H4B H 0.2570 0.6703 0.4820 0.150 Uiso 1 1 d R . .
O5W O 0.1843(3) 0.9506(4) 0.4260(2) 0.0876(16) Uani 1 1 d . . .
H5A H 0.2027 1.0065 0.4362 0.105 Uiso 1 1 d R . .
H5B H 0.2185 0.9122 0.4260 0.105 Uiso 1 1 d R . .
O6W O 0.2699(4) 0.1275(5) 0.0537(2) 0.108(2) Uani 1 1 d . . .
H6A H 0.2922 0.0981 0.0353 0.130 Uiso 1 1 d R . .
H6B H 0.2635 0.0869 0.0762 0.130 Uiso 1 1 d R . .
O7W O 0.1955(4) 0.7520(7) 0.5805(3) 0.154(3) Uani 1 1 d . . .
H7A H 0.1648 0.7093 0.5824 0.185 Uiso 1 1 d R . .
H7B H 0.1723 0.8014 0.5640 0.185 Uiso 1 1 d R . .
O8W O 0.2240(5) 0.2008(5) 0.5015(4) 0.154(3) Uani 1 1 d . . .
H8A H 0.2343 0.1839 0.4737 0.185 Uiso 1 1 d R . .
H8B H 0.2597 0.1899 0.5297 0.185 Uiso 1 1 d R . .
O9W O 0.1258(5) 0.3885(8) 0.0346(3) 0.184(4) Uani 1 1 d . . .
H9A H 0.0852 0.4069 0.0367 0.221 Uiso 1 1 d R . .
H9B H 0.1183 0.3722 0.0020 0.221 Uiso 1 1 d R . .
O10W O 0.1215(5) 0.9120(6) 0.5028(3) 0.156(3) Uani 1 1 d . . .
H10A H 0.1449 0.8780 0.4869 0.187 Uiso 1 1 d R . .
H10B H 0.1034 0.9606 0.4827 0.187 Uiso 1 1 d R . .
O11W O 0.0996(9) 0.0891(11) 0.0426(4) 0.143(6) Uani 0.50 1 d P . .
O12W O 0.0026(8) 0.7964(13) 0.4723(6) 0.137(5) Uani 0.50 1 d P . .
O13W O 0.0649(11) 0.8845(12) 0.0404(10) 0.193(9) Uani 0.50 1 d P . .
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
N1 C1 C2 124.5(6) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C3 C2 C1 118.3(7) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C11 C4 C3 117.0(6) . . ?
C11 C4 C5 118.1(6) . . ?
C3 C4 C5 124.9(6) . . ?
C6 C5 C4 122.1(6) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 120.8(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C12 C7 C8 116.4(5) . . ?
C12 C7 C6 118.7(6) . . ?
C8 C7 C6 124.8(6) . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.6(6) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 122.8(6) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N1 C11 C4 122.7(6) . . ?
N1 C11 C12 117.0(4) . . ?
C4 C11 C12 120.3(5) . . ?
N2 C12 C7 124.0(6) . . ?
N2 C12 C11 116.1(5) . . ?
C7 C12 C11 119.9(5) . . ?
N3 C13 C14 122.6(6) . . ?
N3 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C14 C13 119.0(7) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 121.1(6) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 126.9(6) . . ?
C15 C16 C23 115.9(6) . . ?
C17 C16 C23 117.1(7) . . ?
C18 C17 C16 122.2(6) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 122.2(6) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C24 117.6(5) . . ?
C20 C19 C18 124.8(6) . . ?
C24 C19 C18 117.5(6) . . ?
C21 C20 C19 119.6(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 118.8(6) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
N4 C22 C21 123.7(6) . . ?
N4 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
N3 C23 C24 117.2(4) . . ?
N3 C23 C16 122.5(6) . . ?
C24 C23 C16 120.3(5) . . ?
N4 C24 C23 116.8(4) . . ?
N4 C24 C19 122.6(5) . . ?
C23 C24 C19 120.6(5) . . ?
N5 C25 C26 124.9(6) . . ?
N5 C25 H25 117.5 . . ?
C26 C25 H25 117.5 . . ?
C27 C26 C25 118.6(6) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C26 C27 C28 119.6(5) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C35 116.9(5) . . ?
C27 C28 C29 124.8(5) . . ?
C35 C28 C29 118.3(6) . . ?
C30 C29 C28 121.5(5) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 121.8(6) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C36 C31 C32 117.3(5) . . ?
C36 C31 C30 117.7(6) . . ?
C32 C31 C30 125.0(5) . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.0(6) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
N6 C34 C33 121.6(5) . . ?
N6 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
N5 C35 C28 122.8(5) . . ?
N5 C35 C36 117.3(4) . . ?
C28 C35 C36 119.8(5) . . ?
N6 C36 C31 122.5(5) . . ?
N6 C36 C35 116.6(4) . . ?
C31 C36 C35 120.9(5) . . ?
N7 C37 C38 122.4(6) . . ?
N7 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C39 C38 C37 119.0(6) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 121.0(5) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C39 C40 C47 116.2(5) . . ?
C39 C40 C41 125.4(5) . . ?
C47 C40 C41 118.3(5) . . ?
C42 C41 C40 121.8(5) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C43 121.2(5) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C48 117.1(5) . . ?
C44 C43 C42 124.8(5) . . ?
C48 C43 C42 118.1(5) . . ?
C43 C44 C45 119.9(5) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 118.5(6) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
N8 C46 C45 124.0(5) . . ?
N8 C46 H46 118.0 . . ?
C45 C46 H46 118.0 . . ?
N7 C47 C40 123.2(5) . . ?
N7 C47 C48 116.6(4) . . ?
C40 C47 C48 120.2(5) . . ?
N8 C48 C43 123.3(5) . . ?
N8 C48 C47 116.5(4) . . ?
C43 C48 C47 120.3(5) . . ?
N9 C49 C50 123.5(5) . . ?
N9 C49 H49 118.2 . . ?
C50 C49 H49 118.2 . . ?
C52 C50 C49 118.1(5) . . ?
C52 C50 C51 125.9(5) . . ?
C49 C50 C51 116.0(5) . . ?
O5 C51 O6 126.9(6) . . ?
O5 C51 C50 116.4(5) . . ?
O6 C51 C50 116.7(5) . . ?
C54 C52 C50 118.2(5) . . ?
C54 C52 C53 118.8(5) . . ?
C50 C52 C53 122.9(5) . . ?
O7 C53 O8 125.6(5) . . ?
O7 C53 C52 117.1(5) . . ?
O8 C53 C52 117.3(5) . . ?
C55 C54 C52 120.0(5) . . ?
C55 C54 H54 120.0 . . ?
C52 C54 H54 120.0 . . ?
N9 C55 C54 123.2(5) . . ?
N9 C55 H55 118.4 . . ?
C54 C55 H55 118.4 . . ?
N10 C56 C57 123.5(6) . . ?
N10 C56 H56 118.2 . . ?
C57 C56 H56 118.2 . . ?
C56 C57 C58 119.4(6) . . ?
C56 C57 H57 120.3 . . ?
C58 C57 H57 120.3 . . ?
C60 C58 C57 117.8(6) . . ?
C60 C58 C59 122.4(5) . . ?
C57 C58 C59 119.7(5) . . ?
O9 C59 O10 125.8(6) . . ?
O9 C59 C58 117.7(5) . . ?
O10 C59 C58 116.5(6) . . ?
C62 C60 C58 118.6(5) . . ?
C62 C60 C61 116.0(5) . . ?
C58 C60 C61 125.1(5) . . ?
O11 C61 O12 127.2(6) . . ?
O11 C61 C60 115.3(5) . . ?
O12 C61 C60 117.4(6) . . ?
N10 C62 C60 123.6(6) . . ?
N10 C62 H62 118.2 . . ?
C60 C62 H62 118.2 . . ?
O2 Cu1 O1 80.68(14) . . ?
O2 Cu1 N2 166.68(16) . . ?
O1 Cu1 N2 97.10(15) . . ?
O2 Cu1 N1 94.66(16) . . ?
O1 Cu1 N1 152.54(16) . . ?
N2 Cu1 N1 81.22(17) . . ?
O2 Cu1 N9 102.03(16) . . ?
O1 Cu1 N9 105.64(14) . . ?
N2 Cu1 N9 91.22(16) . . ?
N1 Cu1 N9 101.81(16) . . ?
O2 Cu1 Cu2 40.10(10) . . ?
O1 Cu1 Cu2 41.16(9) . . ?
N2 Cu1 Cu2 138.04(12) . . ?
N1 Cu1 Cu2 132.02(12) . . ?
N9 Cu1 Cu2 102.90(10) . . ?
O2 Cu2 O1 81.39(14) . . ?
O2 Cu2 N3 96.18(16) . . ?
O1 Cu2 N3 176.93(15) . . ?
O2 Cu2 N4 159.11(16) . . ?
O1 Cu2 N4 99.78(15) . . ?
N3 Cu2 N4 81.81(17) . . ?
O2 Cu2 O3 105.19(14) . . ?
O1 Cu2 O3 85.64(12) . . ?
N3 Cu2 O3 96.84(15) . . ?
N4 Cu2 O3 95.68(14) . . ?
O2 Cu2 Cu1 40.32(10) . . ?
O1 Cu2 Cu1 41.66(9) . . ?
N3 Cu2 Cu1 135.64(12) . . ?
N4 Cu2 Cu1 134.29(12) . . ?
O3 Cu2 Cu1 102.45(8) . . ?
O4 Cu3 O3 83.63(13) . . ?
O4 Cu3 N6 95.07(15) . . ?
O3 Cu3 N6 175.56(15) . . ?
O4 Cu3 N5 160.76(15) . . ?
O3 Cu3 N5 97.87(16) . . ?
N6 Cu3 N5 81.95(17) . . ?
O4 Cu3 O1 103.77(13) . . ?
O3 Cu3 O1 84.31(12) . . ?
N6 Cu3 O1 100.13(14) . . ?
N5 Cu3 O1 95.46(14) . . ?
O4 Cu3 Cu4 41.54(9) . . ?
O3 Cu3 Cu4 42.89(9) . . ?
N6 Cu3 Cu4 135.00(12) . . ?
N5 Cu3 Cu4 133.72(12) . . ?
O1 Cu3 Cu4 101.74(8) . . ?
O4 Cu4 O3 82.84(13) . . ?
O4 Cu4 N7 169.57(15) . . ?
O3 Cu4 N7 97.76(15) . . ?
O4 Cu4 N8 93.25(15) . . ?
O3 Cu4 N8 151.88(15) . . ?
N7 Cu4 N8 81.29(16) . . ?
O4 Cu4 O7 98.92(14) . 1_545 ?
O3 Cu4 O7 99.15(15) . 1_545 ?
N7 Cu4 O7 91.29(15) . 1_545 ?
N8 Cu4 O7 108.97(16) . 1_545 ?
O4 Cu4 Cu3 41.45(9) . . ?
O3 Cu4 Cu3 42.18(9) . . ?
N7 Cu4 Cu3 139.93(12) . . ?
N8 Cu4 Cu3 132.04(11) . . ?
O7 Cu4 Cu3 95.74(11) 1_545 . ?
C1 N1 C11 117.2(5) . . ?
C1 N1 Cu1 130.1(4) . . ?
C11 N1 Cu1 112.3(4) . . ?
C10 N2 C12 117.1(5) . . ?
C10 N2 Cu1 129.8(4) . . ?
C12 N2 Cu1 113.1(4) . . ?
C13 N3 C23 118.7(5) . . ?
C13 N3 Cu2 128.7(4) . . ?
C23 N3 Cu2 112.5(4) . . ?
C22 N4 C24 117.7(4) . . ?
C22 N4 Cu2 131.1(3) . . ?
C24 N4 Cu2 111.0(3) . . ?
C25 N5 C35 117.2(4) . . ?
C25 N5 Cu3 131.7(4) . . ?
C35 N5 Cu3 110.9(3) . . ?
C34 N6 C36 118.7(5) . . ?
C34 N6 Cu3 128.3(4) . . ?
C36 N6 Cu3 113.0(4) . . ?
C37 N7 C47 118.1(4) . . ?
C37 N7 Cu4 129.4(4) . . ?
C47 N7 Cu4 112.5(3) . . ?
C46 N8 C48 117.2(4) . . ?
C46 N8 Cu4 129.8(3) . . ?
C48 N8 Cu4 112.5(3) . . ?
C55 N9 C49 117.0(5) . . ?
C55 N9 Cu1 120.8(3) . . ?
C49 N9 Cu1 122.0(4) . . ?
C56 N10 C62 117.0(6) . . ?
Cu2 O1 Cu1 97.18(14) . . ?
Cu2 O1 Cu3 94.45(13) . . ?
Cu1 O1 Cu3 113.06(14) . . ?
Cu2 O1 H1C 116.3 . . ?
Cu1 O1 H1C 112.8 . . ?
Cu3 O1 H1C 119.6 . . ?
Cu2 O2 Cu1 99.58(16) . . ?
Cu2 O2 H2C 111.5 . . ?
Cu1 O2 H2C 121.2 . . ?
Cu3 O3 Cu4 94.93(14) . . ?
Cu3 O3 Cu2 95.59(13) . . ?
Cu4 O3 Cu2 113.62(14) . . ?
Cu3 O3 H3C 112.4 . . ?
Cu4 O3 H3C 110.3 . . ?
Cu2 O3 H3C 124.8 . . ?
Cu3 O4 Cu4 97.01(15) . . ?
Cu3 O4 H4C 107.1 . . ?
Cu4 O4 H4C 98.0 . . ?
C53 O7 Cu4 122.2(4) . 1_565 ?
H1A O1W H1B 107.7 . . ?
H2A O2W H2B 107.7 . . ?
H3A O3W H3B 107.7 . . ?
H4A O4W H4B 107.7 . . ?
H5A O5W H5B 107.7 . . ?
H6A O6W H6B 107.7 . . ?
H7A O7W H7B 107.7 . . ?
H8A O8W H8B 110.2 . . ?
H9A O9W H9B 106.5 . . ?
H10A O10W H10B 107.7 . . ?
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
C1 N1 1.318(7) . ?
C1 C2 1.391(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.346(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.412(10) . ?
C3 H3 0.9300 . ?
C4 C11 1.403(7) . ?
C4 C5 1.430(10) . ?
C5 C6 1.337(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.445(9) . ?
C6 H6 0.9300 . ?
C7 C12 1.395(7) . ?
C7 C8 1.409(9) . ?
C8 C9 1.347(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.397(8) . ?
C9 H9 0.9300 . ?
C10 N2 1.330(7) . ?
C10 H10 0.9300 . ?
C11 N1 1.355(7) . ?
C11 C12 1.432(8) . ?
C12 N2 1.354(6) . ?
C13 N3 1.315(7) . ?
C13 C14 1.395(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.351(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.430(10) . ?
C16 C23 1.423(7) . ?
C17 C18 1.332(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.428(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(9) . ?
C19 C24 1.410(7) . ?
C20 C21 1.373(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(8) . ?
C21 H21 0.9300 . ?
C22 N4 1.317(6) . ?
C22 H22 0.9300 . ?
C23 N3 1.352(7) . ?
C23 C24 1.420(8) . ?
C24 N4 1.359(6) . ?
C25 N5 1.300(7) . ?
C25 C26 1.393(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.406(9) . ?
C27 H27 0.9300 . ?
C28 C35 1.413(7) . ?
C28 C29 1.420(9) . ?
C29 C30 1.337(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.438(8) . ?
C30 H30 0.9300 . ?
C31 C36 1.394(7) . ?
C31 C32 1.394(9) . ?
C32 C33 1.362(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.390(8) . ?
C33 H33 0.9300 . ?
C34 N6 1.327(7) . ?
C34 H34 0.9300 . ?
C35 N5 1.367(6) . ?
C35 C36 1.417(7) . ?
C36 N6 1.364(6) . ?
C37 N7 1.313(7) . ?
C37 C38 1.396(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.359(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.383(8) . ?
C39 H39 0.9300 . ?
C40 C47 1.401(7) . ?
C40 C41 1.425(8) . ?
C41 C42 1.344(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.440(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.382(8) . ?
C43 C48 1.400(7) . ?
C44 C45 1.375(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.383(8) . ?
C45 H45 0.9300 . ?
C46 N8 1.310(7) . ?
C46 H46 0.9300 . ?
C47 N7 1.363(6) . ?
C47 C48 1.433(7) . ?
C48 N8 1.357(6) . ?
C49 N9 1.332(7) . ?
C49 C50 1.406(7) . ?
C49 H49 0.9300 . ?
C50 C52 1.383(8) . ?
C50 C51 1.505(8) . ?
C51 O5 1.238(7) . ?
C51 O6 1.246(7) . ?
C52 C54 1.372(7) . ?
C52 C53 1.534(7) . ?
C53 O7 1.221(6) . ?
C53 O8 1.264(6) . ?
C54 C55 1.376(7) . ?
C54 H54 0.9300 . ?
C55 N9 1.336(7) . ?
C55 H55 0.9300 . ?
C56 N10 1.325(9) . ?
C56 C57 1.385(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.399(8) . ?
C57 H57 0.9300 . ?
C58 C60 1.388(8) . ?
C58 C59 1.513(8) . ?
C59 O9 1.237(7) . ?
C59 O10 1.248(7) . ?
C60 C62 1.390(8) . ?
C60 C61 1.516(8) . ?
C61 O11 1.233(7) . ?
C61 O12 1.253(7) . ?
C62 N10 1.354(8) . ?
C62 H62 0.9300 . ?
Cu1 O2 1.926(3) . ?
Cu1 O1 1.967(3) . ?
Cu1 N2 2.027(4) . ?
Cu1 N1 2.033(4) . ?
Cu1 N9 2.305(4) . ?
Cu1 Cu2 2.9356(8) . ?
Cu2 O2 1.918(3) . ?
Cu2 O1 1.947(3) . ?
Cu2 N3 2.004(4) . ?
Cu2 N4 2.045(4) . ?
Cu2 O3 2.254(3) . ?
Cu3 O4 1.934(3) . ?
Cu3 O3 1.955(3) . ?
Cu3 N6 2.000(4) . ?
Cu3 N5 2.047(4) . ?
Cu3 O1 2.296(3) . ?
Cu3 Cu4 2.9002(8) . ?
Cu4 O4 1.938(3) . ?
Cu4 O3 1.981(3) . ?
Cu4 N7 2.030(4) . ?
Cu4 N8 2.035(4) . ?
Cu4 O7 2.186(4) 1_545 ?
O1 H1C 0.8501 . ?
O2 H2C 0.8501 . ?
O3 H3C 0.8499 . ?
O4 H4C 0.8500 . ?
O7 Cu4 2.186(4) 1_565 ?
O1W H1A 0.8500 . ?
O1W H1B 0.8500 . ?
O2W H2A 0.8500 . ?
O2W H2B 0.8500 . ?
O3W H3A 0.8499 . ?
O3W H3B 0.8500 . ?
O4W H4A 0.8501 . ?
O4W H4B 0.8501 . ?
O5W H5A 0.8498 . ?
O5W H5B 0.8501 . ?
O6W H6A 0.8500 . ?
O6W H6B 0.8501 . ?
O7W H7A 0.8500 . ?
O7W H7B 0.8500 . ?
O8W H8A 0.8499 . ?
O8W H8B 0.8500 . ?
O9W H9A 0.8500 . ?
O9W H9B 0.8500 . ?
O10W H10A 0.8501 . ?
O10W H10B 0.8499 . ?
