#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/34/4503435.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_4503435
loop_
_publ_author_name
'Yang, Jin'
'Ma, Jian-Fang'
'Liu, Ying-Ying'
'Ma, Ji-Cheng'
'Batten, Stuart R.'
_publ_section_title
;
 A Series of Cu(II) Complexes Based on Different Bis(imidazole) Ligands
 and Organic Acids: Formation of Water Clusters and Fixation of
 Atmospheric Carbon Dioxide
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4383
_journal_paper_doi               10.1021/cg701119g
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C22 H21 Cu N6 O3, C7 H7 N2, 5(H2 O)'
_chemical_formula_sum            'C29 H38 Cu N8 O8'
_chemical_formula_weight         690.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.75(3)
_cell_angle_beta                 98.64(3)
_cell_angle_gamma                118.67(3)
_cell_formula_units_Z            2
_cell_length_a                   12.245(2)
_cell_length_b                   12.559(3)
_cell_length_c                   12.983(3)
_cell_measurement_reflns_used    5961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.50
_cell_volume                     1617.7(10)
_computing_cell_refinement       'PROCESS-AUTO '
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO '
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotorating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7293
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7293
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0500
_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)+(0.0606P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                3667
_reflns_number_total             7293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701119g_si_002.cif
_cod_data_source_block           compound8
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1617.9(6)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               4503435
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3171(4) -0.0552(3) 0.4707(3) 0.0582(10) Uani 1 1 d .
H1 H 0.3095 -0.0827 0.3954 0.070 Uiso 1 1 calc R
C2 C 0.3091(4) -0.1241(3) 0.5370(3) 0.0684(11) Uani 1 1 d .
H2 H 0.2952 -0.2068 0.5162 0.082 Uiso 1 1 calc R
C3 C 0.3420(3) 0.0610(3) 0.6332(3) 0.0488(8) Uani 1 1 d .
H3 H 0.3548 0.1288 0.6923 0.059 Uiso 1 1 calc R
C5 C 0.3220(4) -0.0855(4) 0.7395(3) 0.0658(11) Uani 1 1 d .
H5A H 0.3794 -0.0072 0.8047 0.079 Uiso 1 1 calc R
H5B H 0.3563 -0.1412 0.7368 0.079 Uiso 1 1 calc R
C6 C 0.1867(3) -0.1547(3) 0.7525(3) 0.0459(8) Uani 1 1 d .
C7 C 0.1725(3) -0.2031(3) 0.8377(3) 0.0508(8) Uani 1 1 d .
H7 H 0.2437 -0.1969 0.8824 0.061 Uiso 1 1 calc R
C8 C 0.0523(3) -0.2613(3) 0.8570(3) 0.0515(9) Uani 1 1 d .
H8 H 0.0444 -0.2927 0.9153 0.062 Uiso 1 1 calc R
C9 C -0.0555(3) -0.2733(3) 0.7914(3) 0.0458(8) Uani 1 1 d .
C10 C -0.0406(3) -0.2272(3) 0.7047(3) 0.0536(9) Uani 1 1 d .
H10 H -0.1125 -0.2361 0.6582 0.064 Uiso 1 1 calc R
C11 C 0.0790(3) -0.1680(3) 0.6857(3) 0.0520(9) Uani 1 1 d .
H11 H 0.0868 -0.1369 0.6272 0.062 Uiso 1 1 calc R
C12 C -0.1857(3) -0.3354(3) 0.8131(3) 0.0573(10) Uani 1 1 d .
H12A H -0.1708 -0.3215 0.8919 0.069 Uiso 1 1 calc R
H12B H -0.2307 -0.2935 0.7940 0.069 Uiso 1 1 calc R
C13 C -0.2616(4) -0.5720(3) 0.7727(3) 0.0564(9) Uani 1 1 d .
H13 H -0.2016 -0.5616 0.8335 0.068 Uiso 1 1 calc R
C14 C -0.3572(3) -0.6848(3) 0.6922(3) 0.0509(9) Uani 1 1 d .
H14 H -0.3744 -0.7665 0.6883 0.061 Uiso 1 1 calc R
C15 C -0.3683(3) -0.5331(3) 0.6544(3) 0.0448(8) Uani 1 1 d .
H15 H -0.3939 -0.4884 0.6195 0.054 Uiso 1 1 calc R
C16 C 0.1577(3) 0.1919(3) 0.5688(3) 0.0529(9) Uani 1 1 d .
H16 H 0.1154 0.1030 0.5536 0.063 Uiso 1 1 calc R
C17 C 0.1129(4) 0.2682(3) 0.6101(3) 0.0539(9) Uani 1 1 d .
H17 H 0.0347 0.2410 0.6268 0.065 Uiso 1 1 calc R
C18 C 0.3000(3) 0.3869(3) 0.5865(3) 0.0454(8) Uani 1 1 d .
H18 H 0.3743 0.4589 0.5856 0.055 Uiso 1 1 calc R
C19 C 0.1980(4) 0.5076(3) 0.6620(3) 0.0571(9) Uani 1 1 d .
H19A H 0.2827 0.5844 0.6759 0.069 Uiso 1 1 calc R
H19B H 0.1779 0.5132 0.7318 0.069 Uiso 1 1 calc R
C20 C 0.0954(3) 0.5043(3) 0.5785(3) 0.0438(8) Uani 1 1 d .
C21 C 0.1156(3) 0.5253(3) 0.4819(3) 0.0512(9) Uani 1 1 d .
H21 H 0.1940 0.5425 0.4688 0.061 Uiso 1 1 calc R
C22 C 0.0230(4) 0.5214(3) 0.4042(3) 0.0515(9) Uani 1 1 d .
H22 H 0.0394 0.5361 0.3397 0.062 Uiso 1 1 calc R
C23 C -0.1239(4) -0.0630(4) 1.0073(4) 0.0710(11) Uani 1 1 d .
H24 H -0.2090 -0.1061 1.0107 0.085 Uiso 1 1 calc R
C24 C -0.0980(5) -0.0070(4) 0.9267(3) 0.0723(11) Uani 1 1 d .
H25 H -0.1656 -0.0121 0.8778 0.087 Uiso 1 1 calc R
C25 C 0.0269(5) 0.0562(3) 0.9180(3) 0.0654(11) Uani 1 1 d .
C26 C 0.0540(5) 0.1173(4) 0.8305(3) 0.0913(15) Uani 1 1 d .
H27A H 0.1321 0.1243 0.8156 0.110 Uiso 1 1 calc R
H27B H -0.0184 0.0603 0.7620 0.110 Uiso 1 1 calc R
C27 C -0.0209(4) 0.2752(5) 0.8572(3) 0.0756(12) Uani 1 1 d .
H28 H -0.1110 0.2166 0.8334 0.091 Uiso 1 1 calc R
C29 C 0.1868(5) 0.3614(5) 0.9022(3) 0.0716(11) Uani 1 1 d .
H30 H 0.2680 0.3702 0.9142 0.086 Uiso 1 1 calc R
C28 C 0.0416(6) 0.4050(5) 0.8941(4) 0.0848(14) Uani 1 1 d .
H31 H 0.0000 0.4506 0.8987 0.102 Uiso 1 1 calc R
C4 C 0.4353(4) 0.2480(3) 0.3206(3) 0.0570(9) Uani 1 1 d .
N1 N 0.3381(3) 0.0619(2) 0.5310(2) 0.0441(6) Uani 1 1 d .
N2 N 0.3250(3) -0.0504(3) 0.6403(2) 0.0485(7) Uani 1 1 d .
N3 N -0.2696(2) -0.4760(2) 0.7484(2) 0.0434(6) Uani 1 1 d .
N4 N -0.4256(3) -0.6611(2) 0.6164(2) 0.0450(6) Uani 1 1 d .
N5 N 0.2760(3) 0.2678(2) 0.5529(2) 0.0442(6) Uani 1 1 d .
N6 N 0.2043(3) 0.3917(2) 0.6223(2) 0.0450(6) Uani 1 1 d .
N7 N 0.0724(4) 0.2453(3) 0.8611(2) 0.0626(8) Uani 1 1 d .
N8 N 0.1724(4) 0.4610(4) 0.9235(3) 0.0817(10) Uani 1 1 d .
O1 O 0.4065(3) 0.1410(2) 0.33841(19) 0.0719(8) Uani 1 1 d .
O2 O 0.4334(3) 0.3296(2) 0.3995(2) 0.0764(8) Uani 1 1 d .
O3 O 0.4637(3) 0.2692(3) 0.2362(2) 0.0872(9) Uani 1 1 d .
O1W O 0.4770(4) 0.4336(3) 0.1210(3) 0.1017(11) Uani 1 1 d D
HW11 H 0.480(6) 0.387(5) 0.162(4) 0.153 Uiso 1 1 d D
HW12 H 0.474(6) 0.401(5) 0.051(2) 0.153 Uiso 1 1 d D
O2W O 0.4330(3) 0.3118(3) 0.8748(3) 0.0932(10) Uani 1 1 d D
HW22 H 0.506(3) 0.310(4) 0.897(4) 0.140 Uiso 1 1 d D
HW21 H 0.475(4) 0.398(3) 0.879(5) 0.140 Uiso 1 1 d D
O3W O 0.3362(4) -0.0827(4) 0.1758(3) 0.1267(14) Uani 1 1 d D
HW32 H 0.392(5) 0.0002(18) 0.202(2) 0.190 Uiso 1 1 d D
HW31 H 0.369(5) -0.127(4) 0.186(2) 0.190 Uiso 1 1 d D
O4W O 0.4602(4) 0.1082(4) 0.0557(3) 0.1094(11) Uani 1 1 d D
HW41 H 0.482(6) 0.150(4) 0.124(2) 0.164 Uiso 1 1 d D
HW42 H 0.445(6) 0.028(3) 0.054(3) 0.164 Uiso 1 1 d D
O5W O 0.3719(3) -0.2680(3) 0.0427(3) 0.0925(9) Uani 1 1 d D
HW52 H 0.300(3) -0.325(3) -0.007(4) 0.139 Uiso 1 1 d D
HW51 H 0.396(5) -0.192(2) 0.028(3) 0.139 Uiso 1 1 d D
Cu1 Cu 0.39039(4) 0.21364(4) 0.48548(3) 0.04993(15) Uani 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
C2 C1 N1 109.4(3) . .
C2 C1 H1 125.3 . .
N1 C1 H1 125.3 . .
C1 C2 N2 107.2(3) . .
C1 C2 H2 126.4 . .
N2 C2 H2 126.4 . .
N1 C3 N2 111.2(3) . .
N1 C3 H3 124.4 . .
N2 C3 H3 124.4 . .
N2 C5 C6 114.0(3) . .
N2 C5 H5A 108.7 . .
C6 C5 H5A 108.7 . .
N2 C5 H5B 108.7 . .
C6 C5 H5B 108.7 . .
H5A C5 H5B 107.6 . .
C11 C6 C7 118.7(3) . .
C11 C6 C5 123.3(3) . .
C7 C6 C5 117.9(3) . .
C6 C7 C8 120.3(3) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C9 C8 C7 121.3(3) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C8 C9 C10 117.8(3) . .
C8 C9 C12 121.3(3) . .
C10 C9 C12 121.0(3) . .
C9 C10 C11 121.3(3) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C6 C11 C10 120.6(3) . .
C6 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
N3 C12 C9 112.4(2) . .
N3 C12 H12A 109.1 . .
C9 C12 H12A 109.1 . .
N3 C12 H12B 109.1 . .
C9 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
C14 C13 N3 106.9(3) . .
C14 C13 H13 126.6 . .
N3 C13 H13 126.6 . .
C13 C14 N4 109.7(3) . .
C13 C14 H14 125.2 . .
N4 C14 H14 125.2 . .
N4 C15 N3 112.0(3) . .
N4 C15 H15 124.0 . .
N3 C15 H15 124.0 . .
C17 C16 N5 109.1(3) . .
C17 C16 H16 125.5 . .
N5 C16 H16 125.5 . .
N6 C17 C16 107.0(3) . .
N6 C17 H17 126.5 . .
C16 C17 H17 126.5 . .
N5 C18 N6 112.0(3) . .
N5 C18 H18 124.0 . .
N6 C18 H18 124.0 . .
N6 C19 C20 111.7(3) . .
N6 C19 H19A 109.3 . .
C20 C19 H19A 109.3 . .
N6 C19 H19B 109.3 . .
C20 C19 H19B 109.3 . .
H19A C19 H19B 107.9 . .
C21 C20 C22 117.9(3) . 2_566
C21 C20 C19 120.8(3) . .
C22 C20 C19 121.3(3) 2_566 .
C22 C21 C20 121.7(3) . .
C22 C21 H21 119.2 . .
C20 C21 H21 119.2 . .
C21 C22 C20 120.4(3) . 2_566
C21 C22 H22 119.8 . .
C20 C22 H22 119.8 2_566 .
C25 C23 C24 121.4(4) 2_557 .
C25 C23 H24 119.3 2_557 .
C24 C23 H24 119.3 . .
C25 C24 C23 121.0(4) . .
C25 C24 H25 119.5 . .
C23 C24 H25 119.5 . .
C23 C25 C24 117.6(4) 2_557 .
C23 C25 C26 121.9(4) 2_557 .
C24 C25 C26 120.5(4) . .
N7 C26 C25 114.1(3) . .
N7 C26 H27A 108.7 . .
C25 C26 H27A 108.7 . .
N7 C26 H27B 108.7 . .
C25 C26 H27B 108.7 . .
H27A C26 H27B 107.6 . .
C28 C27 N7 107.0(4) . .
C28 C27 H28 126.5 . .
N7 C27 H28 126.5 . .
N8 C29 N7 113.5(4) . .
N8 C29 H30 123.3 . .
N7 C29 H30 123.3 . .
C27 C28 N8 111.3(4) . .
C27 C28 H31 124.3 . .
N8 C28 H31 124.3 . .
O3 C4 O2 123.6(3) . .
O3 C4 O1 123.6(3) . .
O2 C4 O1 112.8(3) . .
O3 C4 Cu1 177.7(3) . .
O2 C4 Cu1 55.77(17) . .
O1 C4 Cu1 57.10(17) . .
C3 N1 C1 105.6(3) . .
C3 N1 Cu1 126.3(2) . .
C1 N1 Cu1 126.9(2) . .
C3 N2 C2 106.7(3) . .
C3 N2 C5 126.2(3) . .
C2 N2 C5 127.1(3) . .
C15 N3 C13 106.9(3) . .
C15 N3 C12 126.2(3) . .
C13 N3 C12 127.0(3) . .
C15 N4 C14 104.6(3) . .
C15 N4 Cu1 121.8(2) . 1_445
C14 N4 Cu1 132.3(2) . 1_445
C18 N5 C16 105.1(3) . .
C18 N5 Cu1 125.5(2) . .
C16 N5 Cu1 129.3(2) . .
C18 N6 C17 106.8(3) . .
C18 N6 C19 126.2(3) . .
C17 N6 C19 127.0(3) . .
C29 N7 C27 104.6(4) . .
C29 N7 C26 127.3(4) . .
C27 N7 C26 128.1(4) . .
C29 N8 C28 103.6(4) . .
C4 O1 Cu1 89.6(2) . .
C4 O2 Cu1 91.73(19) . .
HW11 O1W HW12 113(5) . .
HW22 O2W HW21 98(2) . .
HW32 O3W HW31 115(3) . .
HW41 O4W HW42 103(3) . .
HW52 O5W HW51 105(3) . .
O2 Cu1 N1 163.66(10) . .
O2 Cu1 O1 65.83(10) . .
N1 Cu1 O1 98.12(10) . .
O2 Cu1 N5 94.91(11) . .
N1 Cu1 N5 96.33(10) . .
O1 Cu1 N5 141.07(12) . .
O2 Cu1 N4 94.34(11) . 1_665
N1 Cu1 N4 95.17(11) . 1_665
O1 Cu1 N4 113.67(11) . 1_665
N5 Cu1 N4 100.71(10) . 1_665
O2 Cu1 C4 32.50(10) . .
N1 Cu1 C4 131.43(11) . .
O1 Cu1 C4 33.34(10) . .
N5 Cu1 C4 121.03(11) . .
N4 Cu1 C4 105.83(12) 1_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.341(5) .
C1 N1 1.367(4) .
C1 H1 0.9300 .
C2 N2 1.361(4) .
C2 H2 0.9300 .
C3 N1 1.323(4) .
C3 N2 1.341(4) .
C3 H3 0.9300 .
C5 N2 1.457(4) .
C5 C6 1.517(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C11 1.376(5) .
C6 C7 1.379(4) .
C7 C8 1.389(5) .
C7 H7 0.9300 .
C8 C9 1.378(5) .
C8 H8 0.9300 .
C9 C10 1.381(4) .
C9 C12 1.507(4) .
C10 C11 1.383(5) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 N3 1.475(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.345(5) .
C13 N3 1.359(4) .
C13 H13 0.9300 .
C14 N4 1.375(4) .
C14 H14 0.9300 .
C15 N4 1.326(4) .
C15 N3 1.332(4) .
C15 H15 0.9300 .
C16 C17 1.362(4) .
C16 N5 1.382(4) .
C16 H16 0.9300 .
C17 N6 1.359(4) .
C17 H17 0.9300 .
C18 N5 1.320(4) .
C18 N6 1.345(4) .
C18 H18 0.9300 .
C19 N6 1.468(4) .
C19 C20 1.508(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.375(4) .
C20 C22 1.393(4) 2_566
C21 C22 1.374(5) .
C21 H21 0.9300 .
C22 C20 1.393(4) 2_566
C22 H22 0.9300 .
C23 C25 1.369(6) 2_557
C23 C24 1.388(5) .
C23 H24 0.9300 .
C24 C25 1.383(6) .
C24 H25 0.9300 .
C25 C23 1.369(6) 2_557
C25 C26 1.509(5) .
C26 N7 1.454(5) .
C26 H27A 0.9700 .
C26 H27B 0.9700 .
C27 C28 1.340(6) .
C27 N7 1.360(5) .
C27 H28 0.9300 .
C29 N8 1.317(5) .
C29 N7 1.349(5) .
C29 H30 0.9300 .
C28 N8 1.347(6) .
C28 H31 0.9300 .
C4 O3 1.248(4) .
C4 O2 1.277(4) .
C4 O1 1.305(4) .
C4 Cu1 2.375(4) .
N1 Cu1 1.967(2) .
N4 Cu1 2.149(3) 1_445
N5 Cu1 2.047(3) .
O1 Cu1 1.994(2) .
O2 Cu1 1.964(2) .
O1W HW11 0.88(2) .
O1W HW12 0.89(2) .
O2W HW22 0.912(19) .
O2W HW21 0.931(19) .
O3W HW32 0.864(19) .
O3W HW31 0.854(19) .
O4W HW41 0.837(19) .
O4W HW42 0.927(16) .
O5W HW52 0.837(19) .
O5W HW51 0.933(16) .
Cu1 N4 2.149(3) 1_665
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W HW11 O3 0.88(2) 1.90(2) 2.782(4) 172(6) .
O1W HW12 O2W 0.89(2) 2.16(2) 3.035(5) 170(5) 1_554
O2W HW21 O1W 0.931(19) 1.91(2) 2.822(5) 168(4) 2_666
O2W HW22 O5W 0.912(19) 1.93(2) 2.815(5) 164(4) 2_656
O3W HW32 O1 0.864(19) 2.10(3) 2.722(4) 128(3) .
O3W HW31 O5W 0.854(19) 2.261(19) 2.808(5) 122(2) .
O4W HW41 O3 0.837(19) 1.95(3) 2.687(4) 146(5) .
O4W HW42 O3W 0.927(16) 2.47(3) 3.079(6) 123(2) .
O5W HW52 N8 0.837(19) 2.21(3) 2.886(6) 138(4) 1_544
O5W HW51 O4W 0.933(16) 2.18(3) 2.817(5) 125(3) 2_655
