#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:18:20 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224716 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551257.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_1551257
loop_
_publ_author_name
'May, Nóra V.'
'Gál, G. Tamás'
'Szentendrei, Zsolt'
'Korecz, László'
'May, Zoltán'
'Ferlin, Maria Grazia'
'Dean, Annalisa'
'Bombicz, Petra'
'Di Marco, Valerio B.'
_publ_section_title
;
 Relationship between solid state structure and solution stability of
 copper(ii)--hydroxypyridinecarboxylate complexes
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10699
_journal_paper_doi               10.1039/C9NJ01469A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C54 H60 Cu3 N6 O24, 12(H2 O), 4(H O), 2(O)'
_chemical_formula_sum            'C54 H88 Cu3 N6 O42'
_chemical_formula_weight         1683.92
_chemical_name_systematic
'"'bis(μ2-4-hydroxy-1-(2-hydroxyethyl)-6-methyl-3-pyridinecarboxylato)-bis(μ2-4-hydroxy-1-(2-hydroxyethyl)-6-methyl-3-pyridinecarboxylato)-bis(μ2-4-hydroxy-1-(2-hydroxyethyl)-6-methyl-3-pyridinecarboxylato)-tri-copper(II) nonahydrate'"'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-15 deposited with the CCDC.    2019-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                98.9780(10)
_cell_angle_beta                 91.0710(10)
_cell_angle_gamma                113.1190(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1956(4)
_cell_length_b                   12.4877(4)
_cell_length_c                   12.6185(5)
_cell_measurement_reflns_used    47047
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.04
_cell_volume                     1738.97(11)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Mercury (Macrae, 2006)'
_computing_publication_material  'Spek, A.L. (2015). Acta Cryst. C71, 9-18.'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Sir2014 (Burla, 2015)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
 scan:  N=1,PHI=180.0,CHI=0.0,OMEGA=25.0,195.0,5.0,COUPLE=0.00                 
 scan:  N=2,PHI=270.0,CHI=45.0,OMEGA=26.0,216.0,5.0,COUPLE=0.00                
 scan:  N=3,PHI=90.0,CHI=45.0,OMEGA=25.0,225.0,5.0,COUPLE=0.00                 
 scan:  N=4,PHI=0.0,CHI=45.0,OMEGA=28.0,193.0,5.0,COUPLE=0.00                  
 scan:  N=5,PHI=180.0,CHI=45.0,OMEGA=60.0,200.0,5.0,COUPLE=0.00                
 scan:  N=6,PHI=90.0,CHI=0.0,OMEGA=100.0,200.0,5.0,COUPLE=0.00                 
 Orientation Matrix:
    UB11  0.0834 UB12  0.0623 UB13  0.0078
    UB21 -0.0006 UB22  0.0104 UB23  0.0802
    UB31  0.0325 UB32 -0.0620 UB33  0.0008
    Matrix type: 'd*Trek'
;
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II.'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            70996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.457
_diffrn_reflns_theta_min         3.034
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.8784
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 T.Higashi, Numerical Absorption Correction, NUMABS, 2002
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             877
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7929
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0558P)²+2.1123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6746
_reflns_number_total             7929
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj01469a2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1551256--1551260.cif.
;
_cod_database_code               1551257
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.785
_shelx_estimated_absorpt_t_max   0.785
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.16103(2) 0.37057(2) 0.57337(2) 0.01565(9) Uani 1 1 d . . .
Cu2 Cu 0.5000 1.0000 0.5000 0.02261(11) Uani 1 2 d S . P
O3 O 0.13287(14) 0.30223(14) 0.70419(13) 0.0176(3) Uani 1 1 d . . .
O2 O 0.04862(15) 0.22520(14) 0.48517(13) 0.0194(3) Uani 1 1 d . . .
O1 O -0.11028(15) 0.05628(15) 0.44513(13) 0.0211(4) Uani 1 1 d . . .
O4 O -0.13960(16) -0.21207(16) 0.82124(15) 0.0246(4) Uani 1 1 d . . .
H4 H -0.1769 -0.2479 0.8690 0.037 Uiso 1 1 calc R U .
O13 O 0.19479(14) 0.42861(15) 0.44031(13) 0.0195(3) Uani 1 1 d . . .
O12 O 0.30330(14) 0.49533(15) 0.65161(13) 0.0198(3) Uani 1 1 d . . .
O11 O 0.48541(15) 0.63941(16) 0.67472(14) 0.0236(4) Uani 1 1 d . . .
O14 O 0.64930(15) 0.92448(15) 0.44431(14) 0.0231(4) Uani 1 1 d . . .
H14 H 0.7210 0.9725 0.4591 0.035 Uiso 1 1 calc R U .
O23 O 0.48130(16) 0.93040(15) 0.63092(14) 0.0243(4) Uani 1 1 d . . .
O22 O 0.37177(16) 0.86111(15) 0.41852(14) 0.0245(4) Uani 1 1 d . . .
O21 O 0.19316(15) 0.71457(16) 0.39389(13) 0.0231(4) Uani 1 1 d . . .
O24 O 0.02724(15) 0.45204(16) 0.62186(13) 0.0212(4) Uani 1 1 d . . .
H24 H -0.0409 0.3988 0.6008 0.032 Uiso 1 1 calc R U .
N1 N -0.15243(17) 0.00679(17) 0.75463(16) 0.0168(4) Uani 1 1 d . . .
N11 N 0.51160(17) 0.65883(17) 0.35719(16) 0.0168(4) Uani 1 1 d . . .
N21 N 0.16004(19) 0.70575(18) 0.71369(16) 0.0192(4) Uani 1 1 d . . .
C2 C -0.1318(2) 0.0277(2) 0.65389(18) 0.0168(4) Uani 1 1 d . . .
H2 H -0.1842 -0.0282 0.5960 0.020 Uiso 1 1 calc R U .
C3 C -0.03992(19) 0.1249(2) 0.62945(18) 0.0155(4) Uani 1 1 d . . .
C4 C 0.0419(2) 0.2083(2) 0.71575(18) 0.0162(4) Uani 1 1 d . . .
C5 C 0.0170(2) 0.1833(2) 0.82060(18) 0.0183(5) Uani 1 1 d . . .
H5 H 0.0682 0.2371 0.8802 0.022 Uiso 1 1 calc R U .
C6 C -0.0774(2) 0.0853(2) 0.84017(19) 0.0182(5) Uani 1 1 d . . .
C7 C -0.0336(2) 0.1358(2) 0.51271(18) 0.0166(4) Uani 1 1 d . . .
C8 C -0.2548(2) -0.1044(2) 0.7657(2) 0.0202(5) Uani 1 1 d . . .
H8A H -0.3237 -0.1159 0.7159 0.024 Uiso 1 1 calc R U .
H8B H -0.2790 -0.0977 0.8400 0.024 Uiso 1 1 calc R U .
C9 C -0.2229(2) -0.2113(2) 0.7409(2) 0.0214(5) Uani 1 1 d . . .
H9A H -0.2969 -0.2843 0.7349 0.026 Uiso 1 1 calc R U .
H9B H -0.1884 -0.2116 0.6705 0.026 Uiso 1 1 calc R U .
C10 C -0.1035(2) 0.0626(2) 0.9518(2) 0.0254(5) Uani 1 1 d . . .
H10A H -0.0414 0.1242 1.0037 0.038 Uiso 1 1 calc R U .
H10B H -0.1044 -0.0150 0.9583 0.038 Uiso 1 1 calc R U .
H10C H -0.1816 0.0637 0.9666 0.038 Uiso 1 1 calc R U .
C12 C 0.4985(2) 0.6477(2) 0.46136(19) 0.0169(4) Uani 1 1 d . . .
H12 H 0.5645 0.6938 0.5130 0.020 Uiso 1 1 calc R U .
C13 C 0.3946(2) 0.57309(19) 0.49695(18) 0.0153(4) Uani 1 1 d . . .
C14 C 0.2951(2) 0.5041(2) 0.41926(18) 0.0161(4) Uani 1 1 d . . .
C15 C 0.3116(2) 0.5218(2) 0.31100(19) 0.0181(5) Uani 1 1 d . . .
H15 H 0.2464 0.4795 0.2578 0.022 Uiso 1 1 calc R U .
C16 C 0.4167(2) 0.5967(2) 0.28005(19) 0.0174(5) Uani 1 1 d . . .
C17 C 0.3949(2) 0.5697(2) 0.61588(18) 0.0156(4) Uani 1 1 d . . .
C18 C 0.6278(2) 0.7422(2) 0.3283(2) 0.0216(5) Uani 1 1 d . . .
H18A H 0.6409 0.7129 0.2542 0.026 Uiso 1 1 calc R U .
H18B H 0.6932 0.7445 0.3776 0.026 Uiso 1 1 calc R U .
C19 C 0.6329(2) 0.8660(2) 0.3350(2) 0.0232(5) Uani 1 1 d . . .
H19A H 0.6998 0.9119 0.2955 0.028 Uiso 1 1 calc R U .
H19B H 0.5576 0.8620 0.3003 0.028 Uiso 1 1 calc R U .
C20 C 0.4332(2) 0.6119(2) 0.1649(2) 0.0231(5) Uani 1 1 d . . .
H20A H 0.3569 0.5672 0.1211 0.035 Uiso 1 1 calc R U .
H20B H 0.4929 0.5824 0.1381 0.035 Uiso 1 1 calc R U .
H20C H 0.4606 0.6959 0.1604 0.035 Uiso 1 1 calc R U .
C22 C 0.1739(2) 0.7173(2) 0.61001(19) 0.0194(5) Uani 1 1 d . . .
H22 H 0.1070 0.6745 0.5586 0.023 Uiso 1 1 calc R U .
C23 C 0.2796(2) 0.7877(2) 0.57398(19) 0.0188(5) Uani 1 1 d . . .
C24 C 0.3805(2) 0.8541(2) 0.65109(19) 0.0213(5) Uani 1 1 d . . .
C25 C 0.3628(2) 0.8321(2) 0.7586(2) 0.0251(5) Uani 1 1 d . . .
H25 H 0.4293 0.8691 0.8113 0.030 Uiso 1 1 calc R U .
C26 C 0.2565(2) 0.7612(2) 0.7896(2) 0.0232(5) Uani 1 1 d . . .
C27 C 0.2815(2) 0.7882(2) 0.45490(19) 0.0189(5) Uani 1 1 d . . .
C28 C 0.0407(2) 0.6289(2) 0.7415(2) 0.0231(5) Uani 1 1 d . . .
H28A H -0.0220 0.6318 0.6925 0.028 Uiso 1 1 calc R U .
H28B H 0.0290 0.6584 0.8161 0.028 Uiso 1 1 calc R U .
C29 C 0.0288(2) 0.5025(2) 0.73213(19) 0.0229(5) Uani 1 1 d . . .
H29A H 0.0967 0.5006 0.7748 0.027 Uiso 1 1 calc R U .
H29B H -0.0461 0.4552 0.7617 0.027 Uiso 1 1 calc R U .
C30 C 0.2408(3) 0.7419(2) 0.9038(2) 0.0298(6) Uani 1 1 d . . .
H30A H 0.3155 0.7907 0.9488 0.045 Uiso 1 1 calc R U .
H30B H 0.2202 0.6583 0.9066 0.045 Uiso 1 1 calc R U .
H30C H 0.1764 0.7642 0.9307 0.045 Uiso 1 1 calc R U .
O31 O 0.27066(17) 0.45682(17) 0.89627(14) 0.0278(4) Uani 1 1 d . . .
H31O H 0.3303 0.5200 0.8940 0.042 Uiso 1 1 d R U .
H31W H 0.2455 0.4247 0.8323 0.042 Uiso 1 1 d R U .
O32 O 0.08433(18) -0.08163(18) 0.77172(15) 0.0313(4) Uani 1 1 d . . .
H32O H 0.0944 -0.0631 0.7097 0.047 Uiso 1 1 d R U .
H32W H 0.0390 -0.1339 0.7929 0.047 Uiso 1 1 d R U .
O33 O 0.48133(18) 0.6560(2) 0.89053(15) 0.0389(5) Uani 1 1 d . . .
H33W H 0.5484 0.6599 0.9112 0.058 Uiso 1 1 d R U .
H33O H 0.4831 0.6682 0.8271 0.058 Uiso 1 1 d R U .
O34 O -0.1060(2) 0.5013(2) 0.95638(17) 0.0370(5) Uani 1 1 d D . .
O35 O 0.6013(3) 1.0752(2) 0.84006(18) 0.0603(8) Uani 1 1 d . . .
H35W H 0.5778 1.0413 0.7767 0.090 Uiso 1 1 d R U .
H35O H 0.6415 1.1464 0.8400 0.090 Uiso 1 1 d R U .
O37 O 0.2153(2) 0.7221(3) 0.17329(17) 0.0569(7) Uani 1 1 d . . .
H37O H 0.2177 0.7143 0.2376 0.085 Uiso 1 1 d R U .
H37W H 0.1883 0.6555 0.1349 0.085 Uiso 1 1 d R U .
O39 O 0.4529(3) 1.0996(3) 0.9967(2) 0.0728(9) Uani 1 1 d . . .
H39O H 0.4244 1.0440 1.0329 0.109 Uiso 1 1 d R U .
H39W H 0.4845 1.0745 0.9444 0.109 Uiso 1 1 d R U .
O36 O -0.28836(18) -0.3082(2) 0.97152(17) 0.0434(6) Uani 1 1 d . . .
H36W H -0.2815 -0.3485 1.0075 0.065 Uiso 1 1 d R U .
O38A O 0.2589(3) 0.1121(3) 0.8878(2) 0.0329(7) Uani 0.7 1 d . . P
O28B O 0.3161(8) 0.0766(8) 0.9104(6) 0.052(2) Uani 0.3 1 d . . P
H34O H -0.145(2) 0.514(3) 0.998(2) 0.025(8) Uiso 1 1 d 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'
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'
N N 0.0061 0.0033 '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
O13 Cu1 O12 93.34(7) . .
O13 Cu1 O2 85.57(7) . .
O12 Cu1 O2 164.32(8) . .
O13 Cu1 O3 175.14(7) . .
O12 Cu1 O3 87.28(7) . .
O2 Cu1 O3 92.53(7) . .
O13 Cu1 O24 96.82(7) . .
O12 Cu1 O24 98.22(7) . .
O2 Cu1 O24 97.44(7) . .
O3 Cu1 O24 87.86(7) . .
O22 Cu2 O22 180.0 2_676 .
O22 Cu2 O23 87.41(7) 2_676 .
O22 Cu2 O23 92.59(7) . .
O22 Cu2 O23 92.59(7) 2_676 2_676
O22 Cu2 O23 87.41(7) . 2_676
O23 Cu2 O23 180.0 . 2_676
O22 Cu2 O14 91.89(7) 2_676 2_676
O22 Cu2 O14 88.11(7) . 2_676
O23 Cu2 O14 88.42(7) . 2_676
O23 Cu2 O14 91.58(7) 2_676 2_676
O22 Cu2 O14 88.11(7) 2_676 .
O22 Cu2 O14 91.89(7) . .
O23 Cu2 O14 91.58(7) . .
O23 Cu2 O14 88.42(7) 2_676 .
O14 Cu2 O14 180.0 2_676 .
C4 O3 Cu1 125.17(14) . .
C7 O2 Cu1 129.96(15) . .
C9 O4 H4 109.5 . .
C14 O13 Cu1 126.13(15) . .
C17 O12 Cu1 129.62(15) . .
C19 O14 Cu2 115.73(15) . .
C19 O14 H14 109.5 . .
Cu2 O14 H14 115.8 . .
C24 O23 Cu2 122.23(15) . .
C27 O22 Cu2 127.20(16) . .
C29 O24 Cu1 119.67(14) . .
C29 O24 H24 109.5 . .
Cu1 O24 H24 106.1 . .
C2 N1 C6 119.42(19) . .
C2 N1 C8 116.73(19) . .
C6 N1 C8 123.82(19) . .
C12 N11 C16 120.13(19) . .
C12 N11 C18 118.8(2) . .
C16 N11 C18 121.05(19) . .
C22 N21 C26 119.9(2) . .
C22 N21 C28 118.1(2) . .
C26 N21 C28 121.9(2) . .
N1 C2 C3 124.2(2) . .
N1 C2 H2 117.9 . .
C3 C2 H2 117.9 . .
C2 C3 C4 118.5(2) . .
C2 C3 C7 116.7(2) . .
C4 C3 C7 124.8(2) . .
O3 C4 C5 119.4(2) . .
O3 C4 C3 125.0(2) . .
C5 C4 C3 115.7(2) . .
C6 C5 C4 123.2(2) . .
C6 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C5 C6 N1 119.1(2) . .
C5 C6 C10 122.1(2) . .
N1 C6 C10 118.8(2) . .
O1 C7 O2 122.0(2) . .
O1 C7 C3 118.4(2) . .
O2 C7 C3 119.6(2) . .
N1 C8 C9 111.68(19) . .
N1 C8 H8A 109.3 . .
C9 C8 H8A 109.3 . .
N1 C8 H8B 109.3 . .
C9 C8 H8B 109.3 . .
H8A C8 H8B 107.9 . .
O4 C9 C8 112.7(2) . .
O4 C9 H9A 109.1 . .
C8 C9 H9A 109.1 . .
O4 C9 H9B 109.1 . .
C8 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
C6 C10 H10A 109.5 . .
C6 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C6 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N11 C12 C13 123.6(2) . .
N11 C12 H12 118.2 . .
C13 C12 H12 118.2 . .
C12 C13 C14 118.2(2) . .
C12 C13 C17 117.0(2) . .
C14 C13 C17 124.8(2) . .
O13 C14 C15 118.8(2) . .
O13 C14 C13 124.9(2) . .
C15 C14 C13 116.3(2) . .
C16 C15 C14 123.1(2) . .
C16 C15 H15 118.4 . .
C14 C15 H15 118.4 . .
C15 C16 N11 118.7(2) . .
C15 C16 C20 122.3(2) . .
N11 C16 C20 119.1(2) . .
O11 C17 O12 123.1(2) . .
O11 C17 C13 117.7(2) . .
O12 C17 C13 119.23(19) . .
N11 C18 C19 112.3(2) . .
N11 C18 H18A 109.1 . .
C19 C18 H18A 109.1 . .
N11 C18 H18B 109.1 . .
C19 C18 H18B 109.1 . .
H18A C18 H18B 107.9 . .
O14 C19 C18 111.0(2) . .
O14 C19 H19A 109.4 . .
C18 C19 H19A 109.4 . .
O14 C19 H19B 109.4 . .
C18 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
C16 C20 H20A 109.5 . .
C16 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C16 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N21 C22 C23 123.8(2) . .
N21 C22 H22 118.1 . .
C23 C22 H22 118.1 . .
C22 C23 C24 118.5(2) . .
C22 C23 C27 117.3(2) . .
C24 C23 C27 124.2(2) . .
O23 C24 C25 119.5(2) . .
O23 C24 C23 125.4(2) . .
C25 C24 C23 115.1(2) . .
C26 C25 C24 123.7(2) . .
C26 C25 H25 118.1 . .
C24 C25 H25 118.1 . .
C25 C26 N21 118.7(2) . .
C25 C26 C30 122.2(2) . .
N21 C26 C30 119.1(2) . .
O21 C27 O22 121.7(2) . .
O21 C27 C23 118.3(2) . .
O22 C27 C23 120.0(2) . .
N21 C28 C29 110.8(2) . .
N21 C28 H28A 109.5 . .
C29 C28 H28A 109.5 . .
N21 C28 H28B 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 108.1 . .
O24 C29 C28 110.4(2) . .
O24 C29 H29A 109.6 . .
C28 C29 H29A 109.6 . .
O24 C29 H29B 109.6 . .
C28 C29 H29B 109.6 . .
H29A C29 H29B 108.1 . .
C26 C30 H30A 109.5 . .
C26 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C26 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
H31O O31 H31W 106.4 . .
H32O O32 H32W 133.5 . .
H33W O33 H33O 108.5 . .
H35W O35 H35O 108.2 . .
H37O O37 H37W 108.7 . .
H39O O39 H39W 107.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O13 1.9197(16) .
Cu1 O12 1.9353(16) .
Cu1 O2 1.9421(16) .
Cu1 O3 1.9499(16) .
Cu1 O24 2.2843(17) .
Cu2 O22 1.9401(17) 2_676
Cu2 O22 1.9401(17) .
Cu2 O23 1.9604(17) .
Cu2 O23 1.9604(17) 2_676
Cu2 O14 2.4265(19) 2_676
Cu2 O14 2.4265(19) .
O3 C4 1.291(3) .
O2 C7 1.276(3) .
O1 C7 1.251(3) .
O4 C9 1.426(3) .
O4 H4 0.8400 .
O13 C14 1.281(3) .
O12 C17 1.284(3) .
O11 C17 1.241(3) .
O14 C19 1.427(3) .
O14 H14 0.8400 .
O23 C24 1.285(3) .
O22 C27 1.270(3) .
O21 C27 1.253(3) .
O24 C29 1.432(3) .
O24 H24 0.8400 .
N1 C2 1.346(3) .
N1 C6 1.376(3) .
N1 C8 1.488(3) .
N11 C12 1.349(3) .
N11 C16 1.381(3) .
N11 C18 1.484(3) .
N21 C22 1.345(3) .
N21 C26 1.376(3) .
N21 C28 1.479(3) .
C2 C3 1.373(3) .
C2 H2 0.9500 .
C3 C4 1.433(3) .
C3 C7 1.501(3) .
C4 C5 1.417(3) .
C5 C6 1.372(3) .
C5 H5 0.9500 .
C6 C10 1.496(3) .
C8 C9 1.520(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C12 C13 1.379(3) .
C12 H12 0.9500 .
C13 C14 1.430(3) .
C13 C17 1.508(3) .
C14 C15 1.423(3) .
C15 C16 1.364(3) .
C15 H15 0.9500 .
C16 C20 1.501(3) .
C18 C19 1.511(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C22 C23 1.377(4) .
C22 H22 0.9500 .
C23 C24 1.432(3) .
C23 C27 1.504(3) .
C24 C25 1.430(4) .
C25 C26 1.358(4) .
C25 H25 0.9500 .
C26 C30 1.501(3) .
C28 C29 1.513(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
O31 H31O 0.8426 .
O31 H31W 0.8369 .
O32 H32O 0.8478 .
O32 H32W 0.7619 .
O33 H33W 0.8348 .
O33 H33O 0.8368 .
O34 H34O 0.761(18) .
O35 H35W 0.8311 .
O35 H35O 0.8307 .
O37 H37O 0.8336 .
O37 H37W 0.8300 .
O39 H39O 0.8527 .
O39 H39W 0.8502 .
O36 H36W 0.7547 .
O38A O28B 1.020(11) .
