#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/39/2013911.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013911
loop_
_publ_author_name
'Yang, E.'
'Zhang, Jian'
'Wen, Yi-Hang'
'Chen, Yu-Biao'
'Kang, Yao'
'Li, Zhao-Ji'
'Yao, Yuan-Gen'
_publ_section_title
;Poly[[diaquatris(μ₆-benzene-1,2,4,5-tetracarboxylato)tris(μ₂-4,4'-bipyridine)hexacopper(II)]
 dihydrate]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m280
_journal_page_last               m282
_journal_paper_doi               10.1107/S0108270104008273
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cu6 (C10 H2 O8)3 (C10 H8 N2)3 (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C60 H34 Cu6 N6 O26 , 2H2 O'
_chemical_formula_sum            'C60 H38 Cu6 N6 O28'
_chemical_formula_weight         1672.20
_chemical_name_systematic
;
Poly[[diaquatris(μ₆-benzene-1,2,4,5-tetracarboxylato)tris(μ₂-4,4'-
bipyridine)hexacopper(II)] dihydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                91.3050(10)
_cell_angle_beta                 90.461(2)
_cell_angle_gamma                112.655(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2545(7)
_cell_length_b                   10.8207(8)
_cell_length_c                   13.7264(10)
_cell_measurement_reflns_used    2833
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.48
_cell_volume                     1404.97(18)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP in SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7378
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.336
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.553
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         4938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                3554
_reflns_number_total             4938
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av1177.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1404.97(17)
_cod_database_code               2013911
_cod_database_fobs_code          2013911
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.85137(7) 0.44331(7) 0.50733(5) 0.0173(2) Uani d . 1 . . Cu
Cu2 0.88223(8) 0.12335(7) 0.19502(5) 0.0190(2) Uani d . 1 . . Cu
Cu3 1.19740(8) 0.24913(7) 0.15456(5) 0.0218(2) Uani d . 1 . . Cu
O1 0.9421(4) 0.4765(4) 0.3818(3) 0.0205(9) Uani d . 1 . . O
O1W 1.4814(6) 0.0578(6) 0.1287(4) 0.0459(15) Uani d . 1 . . O
H1WA 1.430(9) -0.015(8) 0.097(6) 0.069 Uiso d . 1 . . H
H1WB 1.547(10) 0.082(9) 0.097(6) 0.069 Uiso d . 1 . . H
O2 0.7331(5) 0.4742(4) 0.3371(3) 0.0293(11) Uani d . 1 . . O
O2W 1.4004(5) 0.2611(5) 0.1941(3) 0.0291(11) Uani d . 1 . . O
H2WB 1.390(8) 0.251(7) 0.255(5) 0.044 Uiso d . 1 . . H
H2WA 1.437(8) 0.211(7) 0.177(5) 0.044 Uiso d . 1 . . H
O3 0.9062(4) 0.9559(4) 0.1982(3) 0.0203(9) Uani d . 1 . . O
O4 1.1232(4) 1.0313(4) 0.1349(3) 0.0195(9) Uani d . 1 . . O
O5 1.0722(5) 0.8573(4) -0.0563(3) 0.0217(10) Uani d . 1 . . O
O6 1.2825(5) 0.8663(4) -0.0051(3) 0.0321(11) Uani d . 1 . . O
O7 1.1304(4) 0.3977(4) 0.1492(3) 0.0220(10) Uani d . 1 . . O
O8 0.9049(4) 0.3103(4) 0.2000(3) 0.0206(9) Uani d . 1 . . O
O11 0.8853(4) 0.6372(4) 0.5197(3) 0.0184(9) Uani d . 1 . . O
O12 1.1173(4) 0.7244(4) 0.4845(3) 0.0183(9) Uani d . 1 . . O
O13 1.1202(4) 1.2093(4) 0.2852(3) 0.0195(9) Uani d . 1 . . O
O14 1.3088(5) 1.2185(4) 0.3729(3) 0.0288(11) Uani d . 1 . . O
N1 0.7105(5) 0.3978(5) 0.6105(3) 0.0201(11) Uani d . 1 . . N
N2 0.2702(5) 0.2803(5) 1.0193(3) 0.0219(12) Uani d . 1 . . N
N3 0.7430(5) 0.0756(5) 0.3046(3) 0.0183(11) Uani d . 1 . . N
C1 0.6215(7) 0.4603(6) 0.6188(4) 0.0246(14) Uani d . 1 . . C
H1 0.6220 0.5203 0.5712 0.030 Uiso calc R 1 . . H
C2 0.5282(7) 0.4399(6) 0.6951(4) 0.0249(15) Uani d . 1 . . C
H2 0.4680 0.4858 0.6984 0.030 Uiso calc R 1 . . H
C3 0.5259(6) 0.3509(6) 0.7659(4) 0.0206(13) Uani d . 1 . . C
C4 0.6180(6) 0.2843(6) 0.7565(4) 0.0242(15) Uani d . 1 . . C
H4 0.6190 0.2231 0.8027 0.029 Uiso calc R 1 . . H
C5 0.7065(7) 0.3095(6) 0.6792(4) 0.0268(15) Uani d . 1 . . C
H5 0.7665 0.2637 0.6736 0.032 Uiso calc R 1 . . H
C6 0.4324(6) 0.3265(6) 0.8515(4) 0.0208(13) Uani d . 1 . . C
C7 0.3892(7) 0.4246(6) 0.8910(4) 0.0268(15) Uani d . 1 . . C
H7 0.4134 0.5065 0.8610 0.032 Uiso calc R 1 . . H
C8 0.3109(7) 0.3994(6) 0.9743(4) 0.0239(14) Uani d . 1 . . C
H8 0.2849 0.4663 1.0008 0.029 Uiso calc R 1 . . H
C9 0.3079(7) 0.1866(6) 0.9788(4) 0.0232(14) Uani d . 1 . . C
H9 0.2784 0.1039 1.0081 0.028 Uiso calc R 1 . . H
C10 0.3876(7) 0.2042(6) 0.8966(4) 0.0263(15) Uani d . 1 . . C
H10 0.4111 0.1351 0.8716 0.032 Uiso calc R 1 . . H
C21 0.9319(6) 0.5839(5) 0.2369(4) 0.0148(12) Uani d . 1 . . C
C22 0.9316(6) 0.7111(6) 0.2302(4) 0.0177(13) Uani d . 1 . . C
H22 0.8790 0.7386 0.2742 0.021 Uiso calc R 1 . . H
C23 1.0074(6) 0.7988(5) 0.1599(4) 0.0154(12) Uani d . 1 . . C
C24 1.0800(6) 0.7546(6) 0.0906(4) 0.0163(13) Uani d . 1 . . C
C25 1.0817(6) 0.6285(6) 0.0973(4) 0.0187(13) Uani d . 1 . . C
H25 1.1320 0.6002 0.0520 0.022 Uiso calc R 1 . . H
C26 1.0096(6) 0.5413(6) 0.1711(4) 0.0155(13) Uani d . 1 . . C
C27 0.8576(7) 0.5019(5) 0.3224(4) 0.0174(13) Uani d . 1 . . C
C28 1.0127(6) 0.9408(6) 0.1624(4) 0.0151(12) Uani d . 1 . . C
C29 1.1537(7) 0.8365(6) 0.0038(4) 0.0219(15) Uani d . 1 . . C
C30 1.0159(6) 0.4060(6) 0.1737(4) 0.0169(13) Uani d . 1 . . C
C31 0.6705(7) 0.1526(6) 0.3265(4) 0.0244(14) Uani d . 1 . . C
H31 0.6849 0.2274 0.2893 0.029 Uiso calc R 1 . . H
C32 0.5753(7) 0.1260(6) 0.4018(4) 0.0231(14) Uani d . 1 . . C
H32 0.5290 0.1833 0.4146 0.028 Uiso calc R 1 . . H
C33 0.5483(6) 0.0136(6) 0.4587(4) 0.0209(13) Uani d . 1 . . C
C34 0.6209(7) -0.0671(6) 0.4333(4) 0.0258(15) Uani d . 1 . . C
H34 0.6060 -0.1440 0.4681 0.031 Uiso calc R 1 . . H
C35 0.7145(7) -0.0356(6) 0.3576(4) 0.0224(14) Uani d . 1 . . C
H35 0.7599 -0.0930 0.3422 0.027 Uiso calc R 1 . . H
C36 1.0002(6) 0.7313(5) 0.5032(4) 0.0148(13) Uani d . 1 . . C
C37 0.9987(6) 0.8695(5) 0.5033(4) 0.0149(12) Uani d . 1 . . C
C38 1.0841(6) 0.9638(6) 0.4377(4) 0.0186(13) Uani d . 1 . . C
H38 1.1421 0.9396 0.3962 0.022 Uiso calc R 1 . . H
C39 1.0839(6) 1.0899(6) 0.4332(4) 0.0169(13) Uani d . 1 . . C
C40 1.1799(7) 1.1836(6) 0.3590(4) 0.0170(13) Uani d . 1 . . C
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 N1 . . 163.4(2) yes
O1 Cu1 O12 . 2_766 90.11(16) no
N1 Cu1 O12 . 2_766 94.51(18) no
O1 Cu1 O11 . . 88.98(15) yes
N1 Cu1 O11 . . 91.90(18) yes
O12 Cu1 O11 2_766 . 160.41(17) no
O1 Cu1 Cu1 . 2_766 58.56(13) no
N1 Cu1 Cu1 . 2_766 137.85(16) no
O12 Cu1 Cu1 2_766 2_766 82.81(12) no
O11 Cu1 Cu1 . 2_766 80.04(12) no
O3 Cu2 O8 1_545 . 166.52(18) no
O3 Cu2 O5 1_545 2_765 91.78(16) no
O8 Cu2 O5 . 2_765 88.36(16) no
O3 Cu2 N3 1_545 . 93.51(18) no
O8 Cu2 N3 . . 92.69(17) yes
O5 Cu2 N3 2_765 . 151.87(19) no
O3 Cu2 Cu3 1_545 . 86.02(13) no
O8 Cu2 Cu3 . . 81.76(12) yes
O5 Cu2 Cu3 2_765 . 65.68(13) no
N3 Cu2 Cu3 . . 142.26(14) yes
O13 Cu3 O7 1_545 . 89.41(16) no
O13 Cu3 N2 1_545 1_654 177.14(19) no
O7 Cu3 N2 . 1_654 92.17(18) no
O13 Cu3 O2W 1_545 . 95.20(17) no
O7 Cu3 O2W . . 127.51(19) yes
N2 Cu3 O2W 1_654 . 85.7(2) no
O13 Cu3 O4 1_545 1_545 84.77(15) no
O7 Cu3 O4 . 1_545 141.58(17) no
N2 Cu3 O4 1_654 1_545 92.52(17) no
O2W Cu3 O4 . 1_545 90.86(18) no
O13 Cu3 Cu2 1_545 . 56.35(12) no
O7 Cu3 Cu2 . . 74.49(12) no
N2 Cu3 Cu2 1_654 . 121.85(15) no
O2W Cu3 Cu2 . . 146.37(13) no
O4 Cu3 Cu2 1_545 . 70.73(11) no
C27 O1 Cu1 . . 106.9(4) no
H1WA O1W H1WB . . 101(9) no
Cu3 O2W H2WB . . 100(5) no
Cu3 O2W H2WA . . 127(6) no
H2WB O2W H2WA . . 105(7) no
C28 O3 Cu2 . 1_565 122.3(4) no
C28 O4 Cu3 . 1_565 130.3(4) no
C29 O5 Cu2 . 2_765 120.8(4) no
C30 O7 Cu3 . . 132.0(4) no
C30 O8 Cu2 . . 123.7(4) no
C36 O11 Cu1 . . 124.8(4) no
C36 O12 Cu1 . 2_766 122.5(4) no
C40 O13 Cu3 . 1_565 126.8(4) no
C1 N1 C5 . . 117.6(5) no
C1 N1 Cu1 . . 120.8(4) no
C5 N1 Cu1 . . 121.4(4) no
C9 N2 C8 . . 117.3(5) no
C9 N2 Cu3 . 1_456 116.7(4) no
C8 N2 Cu3 . 1_456 124.6(4) no
C31 N3 C35 . . 116.7(5) no
C31 N3 Cu2 . . 120.6(4) no
C35 N3 Cu2 . . 122.6(4) no
N1 C1 C2 . . 123.0(6) no
N1 C1 H1 . . 118.5 no
C2 C1 H1 . . 118.5 no
C3 C2 C1 . . 119.1(6) no
C3 C2 H2 . . 120.4 no
C1 C2 H2 . . 120.4 no
C2 C3 C4 . . 117.8(5) no
C2 C3 C6 . . 122.5(6) no
C4 C3 C6 . . 119.7(5) no
C5 C4 C3 . . 119.7(6) no
C5 C4 H4 . . 120.2 no
C3 C4 H4 . . 120.2 no
N1 C5 C4 . . 122.8(6) no
N1 C5 H5 . . 118.6 no
C4 C5 H5 . . 118.6 no
C10 C6 C7 . . 117.6(5) no
C10 C6 C3 . . 120.0(6) no
C7 C6 C3 . . 122.3(5) no
C8 C7 C6 . . 119.7(6) no
C8 C7 H7 . . 120.2 no
C6 C7 H7 . . 120.2 no
N2 C8 C7 . . 122.2(6) no
N2 C8 H8 . . 118.9 no
C7 C8 H8 . . 118.9 no
N2 C9 C10 . . 124.2(6) no
N2 C9 H9 . . 117.9 no
C10 C9 H9 . . 117.9 no
C9 C10 C6 . . 119.0(6) no
C9 C10 H10 . . 120.5 no
C6 C10 H10 . . 120.5 no
C22 C21 C26 . . 119.5(5) no
C22 C21 C27 . . 117.4(5) no
C26 C21 C27 . . 122.8(5) no
C21 C22 C23 . . 122.0(5) no
C21 C22 H22 . . 119.0 no
C23 C22 H22 . . 119.0 no
C22 C23 C24 . . 118.8(5) no
C22 C23 C28 . . 119.1(5) no
C24 C23 C28 . . 122.0(5) no
C25 C24 C23 . . 119.4(5) no
C25 C24 C29 . . 117.1(5) no
C23 C24 C29 . . 123.5(5) no
C24 C25 C26 . . 121.8(5) no
C24 C25 H25 . . 119.1 no
C26 C25 H25 . . 119.1 no
C21 C26 C25 . . 118.4(5) no
C21 C26 C30 . . 122.8(5) no
C25 C26 C30 . . 118.8(5) no
O2 C27 O1 . . 124.1(5) no
O2 C27 C21 . . 122.2(5) no
O1 C27 C21 . . 113.4(5) no
O4 C28 O3 . . 126.6(5) no
O4 C28 C23 . . 117.6(5) no
O3 C28 C23 . . 115.7(5) no
O6 C29 O5 . . 126.6(5) no
O6 C29 C24 . . 118.7(6) no
O5 C29 C24 . . 114.4(6) no
O7 C30 O8 . . 126.4(5) no
O7 C30 C26 . . 116.9(5) no
O8 C30 C26 . . 116.7(5) no
N3 C31 C32 . . 123.1(6) no
N3 C31 H31 . . 118.4 no
C32 C31 H31 . . 118.4 no
C31 C32 C33 . . 120.5(6) no
C31 C32 H32 . . 119.7 no
C33 C32 H32 . . 119.7 no
C34 C33 C32 . . 115.6(5) no
C34 C33 C33 . 2_656 123.1(7) no
C32 C33 C33 . 2_656 121.3(7) no
C35 C34 C33 . . 121.3(6) no
C35 C34 H34 . . 119.3 no
C33 C34 H34 . . 119.3 no
N3 C35 C34 . . 122.6(6) no
N3 C35 H35 . . 118.7 no
C34 C35 H35 . . 118.7 no
O11 C36 O12 . . 127.9(5) no
O11 C36 C37 . . 116.6(5) no
O12 C36 C37 . . 115.5(5) no
C39 C37 C38 2_776 . 117.7(5) no
C39 C37 C36 2_776 . 122.7(5) no
C38 C37 C36 . . 119.6(5) no
C39 C38 C37 . . 121.9(5) no
C39 C38 H38 . . 119.1 no
C37 C38 H38 . . 119.1 no
C38 C39 C37 . 2_776 120.4(5) no
C38 C39 C40 . . 117.4(5) no
C37 C39 C40 2_776 . 122.1(5) no
O14 C40 O13 . . 126.3(5) no
O14 C40 C39 . . 116.4(5) no
O13 C40 C39 . . 117.0(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 1.939(4) yes
Cu1 N1 . 1.963(5) yes
Cu1 O12 2_766 1.966(4) no
Cu1 O11 . 1.993(4) yes
Cu1 Cu1 2_766 2.8245(14) no
Cu2 O3 1_545 1.922(4) no
Cu2 O8 . 1.945(4) yes
Cu2 O5 2_765 1.961(4) no
Cu2 N3 . 2.017(5) yes
Cu2 Cu3 . 3.0464(10) yes
Cu3 O13 1_545 1.955(4) no
Cu3 O7 . 1.979(4) yes
Cu3 N2 1_654 1.994(5) no
Cu3 O2W . 2.102(5) yes
Cu3 O4 1_545 2.190(4) no
O1 C27 . 1.294(7) no
O1W H1WA . 0.86(8) no
O1W H1WB . 0.76(9) no
O2 C27 . 1.213(7) no
O2W H2WB . 0.85(7) no
O2W H2WA . 0.80(7) no
O3 C28 . 1.266(7) no
O3 Cu2 1_565 1.922(4) no
O4 C28 . 1.247(7) no
O4 Cu3 1_565 2.190(4) no
O5 C29 . 1.254(8) no
O5 Cu2 2_765 1.961(4) no
O6 C29 . 1.240(8) no
O7 C30 . 1.260(7) no
O8 C30 . 1.271(7) no
O11 C36 . 1.251(7) no
O12 C36 . 1.260(7) no
O12 Cu1 2_766 1.966(4) no
O13 C40 . 1.270(7) no
O13 Cu3 1_565 1.955(4) no
O14 C40 . 1.239(7) no
N1 C1 . 1.333(7) no
N1 C5 . 1.347(7) no
N2 C9 . 1.329(7) no
N2 C8 . 1.357(7) no
N2 Cu3 1_456 1.994(5) no
N3 C31 . 1.344(7) no
N3 C35 . 1.354(7) no
C1 C2 . 1.388(8) no
C1 H1 . 0.9300 no
C2 C3 . 1.378(8) no
C2 H2 . 0.9300 no
C3 C4 . 1.396(8) no
C3 C6 . 1.486(8) no
C4 C5 . 1.365(8) no
C4 H4 . 0.9300 no
C5 H5 . 0.9300 no
C6 C10 . 1.385(8) no
C6 C7 . 1.399(9) no
C7 C8 . 1.374(8) no
C7 H7 . 0.9300 no
C8 H8 . 0.9300 no
C9 C10 . 1.371(8) no
C9 H9 . 0.9300 no
C10 H10 . 0.9300 no
C21 C22 . 1.383(8) no
C21 C26 . 1.392(7) no
C21 C27 . 1.512(7) no
C22 C23 . 1.386(7) no
C22 H22 . 0.9300 no
C23 C24 . 1.399(8) no
C23 C28 . 1.516(7) no
C24 C25 . 1.376(8) no
C24 C29 . 1.524(7) no
C25 C26 . 1.408(7) no
C25 H25 . 0.9300 no
C26 C30 . 1.491(7) no
C31 C32 . 1.384(8) no
C31 H31 . 0.9300 no
C32 C33 . 1.398(8) no
C32 H32 . 0.9300 no
C33 C34 . 1.389(8) no
C33 C33 2_656 1.471(11) no
C34 C35 . 1.377(8) no
C34 H34 . 0.9300 no
C35 H35 . 0.9300 no
C36 C37 . 1.501(7) no
C37 C39 2_776 1.397(8) no
C37 C38 . 1.409(7) no
C38 C39 . 1.367(8) no
C38 H38 . 0.9300 no
C39 C37 2_776 1.397(8) no
C39 C40 . 1.527(8) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1WA O6 1_545 0.86(8) 2.08(9) 2.888(8) 157(8)
O1W H1WB O6 2_865 0.76(9) 2.07(9) 2.831(7) 175(10)
O2W H2WB O14 1_545 0.85(7) 1.81(7) 2.623(6) 161(7)
O2W H2WA O1W . 0.80(7) 1.98(7) 2.768(7) 166(8)
