#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/55/2215563.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_2215563
loop_
_publ_author_name
'Shen, Jie'
'Li, Yi-Zhi'
'Zhang, Dong-Mei'
'Chen, Jun-Hui'
_publ_section_title
;Diaquabis[μ₂-3-(1H-imidazol-5-yl)-2-(3-iminopropionamido)propionato-κ⁴N:N',N'',O]dicopper(II)
 dihydrate
;
_journal_coeditor_code           IS2204
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2569
_journal_page_last               m2570
_journal_paper_doi               10.1107/S160053680704473X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C9 H10 N4 O3)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C18 H24 Cu2 N8 O8, 2(H2 O)'
_chemical_formula_sum            'C18 H28 Cu2 N8 O10'
_chemical_formula_weight         643.56
_chemical_name_systematic
;
 Diaquabis[μ2-3-(1H-imidazol-5-yl)-2-(3-iminopropionamido)propionato-
κ4N:N',N'',O]dicopper(II) dihydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.322(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   14.598(9)
_cell_length_b                   8.627(5)
_cell_length_c                   30.508(19)
_cell_measurement_reflns_used    2360
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.74
_cell_volume                     3842(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            10436
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.728
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.768
_refine_ls_abs_structure_details 'Flack (1983), 2717 Friedel pairs'
_refine_ls_abs_structure_Flack   0.020(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         6743
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0548
_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)+(0.0545P)²+1.22P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                5342
_reflns_number_total             6743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            is2204.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'C 2y '
_cod_original_sg_symbol_H-M      'C2   '
_cod_database_code               2215563
_cod_database_fobs_code          2215563
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_type_symbol
_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
C C1 0.5715(4) 0.2703(7) 0.40534(19) 0.0465(15) Uani d . 1
C C2 0.6209(4) 0.3479(8) 0.4437(2) 0.0526(16) Uani d . 1
H H2A 0.6138 0.2817 0.4696 0.063 Uiso calc R 1
C C3 0.7769(5) 0.3748(9) 0.4668(2) 0.0620(19) Uani d . 1
C C4 0.8756(4) 0.4282(9) 0.4619(2) 0.0590(18) Uani d . 1
H H4A 0.8796 0.5377 0.4688 0.071 Uiso calc R 1
H H4C 0.9140 0.3722 0.4825 0.071 Uiso calc R 1
C C5 0.9097(5) 0.4023(9) 0.4170(2) 0.0614(19) Uani d . 1
H H5A 0.9665 0.3544 0.4144 0.074 Uiso calc R 1
C C6 0.5815(4) 0.5047(7) 0.45415(15) 0.0374(13) Uani d . 1
H H6A 0.5162 0.4940 0.4591 0.045 Uiso calc R 1
H H6B 0.6091 0.5426 0.4811 0.045 Uiso calc R 1
C C7 0.5963(4) 0.6198(7) 0.41921(17) 0.0403(13) Uani d . 1
C C8 0.5681(4) 0.6289(6) 0.37706(16) 0.0357(12) Uani d . 1
H H8A 0.5298 0.5569 0.3636 0.043 Uiso calc R 1
C C9 0.6537(4) 0.8302(8) 0.38718(17) 0.0483(14) Uani d . 1
H H9A 0.6853 0.9227 0.3830 0.058 Uiso calc R 1
C C10 0.4564(4) 0.6099(8) 0.26138(19) 0.0459(14) Uani d . 1
C C11 0.5162(4) 0.6449(7) 0.22274(18) 0.0429(14) Uani d . 1
H H11A 0.4775 0.6679 0.1972 0.051 Uiso calc R 1
C C12 0.6075(4) 0.8534(8) 0.19779(19) 0.0484(15) Uani d . 1
C C13 0.6801(4) 0.9761(8) 0.20578(18) 0.0460(14) Uani d . 1
H H13A 0.7394 0.9311 0.1993 0.055 Uiso calc R 1
H H13C 0.6700 1.0599 0.1851 0.055 Uiso calc R 1
C C14 0.6843(4) 1.0421(9) 0.24954(19) 0.0532(17) Uani d . 1
H H14A 0.6828 1.1495 0.2520 0.064 Uiso calc R 1
C C15 0.5762(4) 0.5020(7) 0.21278(17) 0.0412(13) Uani d . 1
H H15A 0.5367 0.4125 0.2092 0.049 Uiso calc R 1
H H15B 0.6073 0.5189 0.1852 0.049 Uiso calc R 1
C C16 0.6435(4) 0.4680(7) 0.24593(17) 0.0379(12) Uani d . 1
C C17 0.6350(4) 0.4175(6) 0.28876(18) 0.0364(12) Uani d . 1
H H17A 0.5795 0.3958 0.3023 0.044 Uiso calc R 1
C C18 0.7772(4) 0.4421(8) 0.27869(18) 0.0461(15) Uani d . 1
H H18A 0.8403 0.4390 0.2831 0.055 Uiso calc R 1
C C19 0.8858(3) 0.8743(7) 0.06998(18) 0.0393(13) Uani d . 1
C C20 0.8977(4) 0.7637(7) 0.1103(2) 0.0421(14) Uani d . 1
H H20A 0.8676 0.8099 0.1358 0.051 Uiso calc R 1
C C21 0.8262(4) 0.5350(8) 0.13383(19) 0.0507(16) Uani d . 1
C C22 0.7617(5) 0.4025(9) 0.1221(2) 0.065(2) Uani d . 1
H H22A 0.7556 0.3365 0.1476 0.078 Uiso calc R 1
H H22B 0.7018 0.4461 0.1158 0.078 Uiso calc R 1
C C23 0.7884(4) 0.3043(8) 0.08456(19) 0.0517(14) Uani d . 1
H H23A 0.7858 0.1970 0.0871 0.062 Uiso calc R 1
C C24 0.9974(4) 0.7407(7) 0.12051(19) 0.0417(13) Uani d . 1
H H24A 1.0030 0.6802 0.1472 0.050 Uiso calc R 1
H H24B 1.0252 0.8411 0.1260 0.050 Uiso calc R 1
C C25 1.0500(4) 0.6603(7) 0.0845(2) 0.0428(13) Uani d . 1
C C26 1.0739(4) 0.6996(8) 0.0440(2) 0.0532(16) Uani d . 1
H H26A 1.0608 0.7951 0.0313 0.064 Uiso calc R 1
C C27 1.1294(5) 0.4756(8) 0.0539(2) 0.0515(16) Uani d . 1
H H27A 1.1604 0.3828 0.0495 0.062 Uiso calc R 1
Cu Cu1 0.73812(5) 0.34830(9) 0.37106(3) 0.0537(2) Uani d . 1
Cu Cu2 0.58071(5) 0.81489(9) 0.29434(2) 0.0490(2) Uani d . 1
Cu Cu3 0.84047(5) 0.58662(8) 0.03755(2) 0.04530(19) Uani d . 1
N N1 0.7178(3) 0.3560(7) 0.43345(17) 0.0523(14) Uani d . 1
N N2 0.8651(4) 0.4428(8) 0.37829(19) 0.0587(16) Uani d . 1
H H2B 0.889(5) 0.502(10) 0.359(3) 0.070 Uiso d . 1
N N3 0.6032(4) 0.7577(6) 0.35642(17) 0.0517(13) Uani d . 1
N N4 0.6521(4) 0.7493(7) 0.42513(19) 0.0541(14) Uani d . 1
H H4B 0.681(5) 0.774(9) 0.449(2) 0.065 Uiso d . 1
N N5 0.5722(4) 0.7789(6) 0.23280(16) 0.0516(14) Uani d . 1
N N6 0.6904(4) 0.9567(7) 0.28788(18) 0.0533(14) Uani d . 1
H H6C 0.735(5) 0.962(9) 0.307(2) 0.064 Uiso d . 1
N N7 0.7169(3) 0.4038(6) 0.30806(17) 0.0467(12) Uani d . 1
N N8 0.7368(4) 0.4864(7) 0.24148(18) 0.0527(14) Uani d . 1
H H8B 0.764(5) 0.520(9) 0.219(2) 0.063 Uiso d . 1
N N9 0.8545(3) 0.6177(6) 0.10018(16) 0.0500(14) Uani d . 1
N N10 0.8176(4) 0.3722(7) 0.04501(18) 0.0611(16) Uani d . 1
H H10A 0.826(5) 0.311(10) 0.023(3) 0.073 Uiso d . 1
N N11 1.1189(4) 0.5860(8) 0.02374(18) 0.0619(15) Uani d . 1
N N12 1.0886(4) 0.5171(7) 0.09179(17) 0.0522(14) Uani d . 1
H H12E 1.087(5) 0.465(9) 0.116(2) 0.063 Uiso d . 1
O O1 0.6181(3) 0.2441(5) 0.37014(15) 0.0526(11) Uani d . 1
O O2 0.4888(3) 0.2400(5) 0.40683(14) 0.0533(11) Uani d . 1
O O3 0.7501(3) 0.3606(6) 0.50674(16) 0.0597(13) Uani d . 1
O O4 0.4667(3) 0.6957(6) 0.29549(15) 0.0547(11) Uani d . 1
O O5 0.3989(3) 0.5042(5) 0.25906(13) 0.0527(11) Uani d . 1
O O6 0.5853(3) 0.8218(7) 0.15888(15) 0.0660(13) Uani d . 1
O O7 0.8104(3) 0.1061(7) 0.35354(17) 0.0590(13) Uani d . 1
H H7B 0.860(5) 0.126(9) 0.339(3) 0.071 Uiso d . 1
H H7A 0.824(5) 0.050(10) 0.375(3) 0.071 Uiso d . 1
O O8 0.4985(3) 1.0486(5) 0.31269(14) 0.0478(10) Uani d . 1
H H8C 0.493(4) 1.112(9) 0.287(2) 0.057 Uiso d . 1
H H8D 0.531(4) 1.104(8) 0.335(2) 0.057 Uiso d . 1
O O9 0.8477(2) 0.8128(5) 0.03590(13) 0.0486(10) Uani d . 1
O O10 0.9102(3) 1.0069(5) 0.07319(15) 0.0545(11) Uani d . 1
O O11 0.8329(3) 0.5820(7) 0.17319(12) 0.0581(12) Uani d . 1
O O12 0.6810(3) 0.6007(6) 0.01956(18) 0.0618(13) Uani d . 1
H H12C 0.670(5) 0.569(10) -0.006(3) 0.074 Uiso d . 1
H H12B 0.653(6) 0.550(10) 0.039(3) 0.074 Uiso d . 1
O O13 0.5775(4) 0.6092(6) 0.09253(17) 0.0668(15) Uani d . 1
H H13B 0.522(6) 0.616(11) 0.086(3) 0.080 Uiso d . 1
H H13D 0.592(6) 0.687(11) 0.108(3) 0.080 Uiso d . 1
O O14 0.4370(4) 0.2051(7) 0.24037(17) 0.0623(14) Uani d . 1
H H14B 0.409(5) 0.286(10) 0.249(3) 0.075 Uiso d . 1
H H14D 0.401(5) 0.149(10) 0.226(3) 0.075 Uiso d . 1
O O15 0.8596(3) 0.9559(6) 0.42679(14) 0.0502(11) Uani d . 1
H H15C 0.885(5) 0.871(9) 0.419(2) 0.060 Uiso d . 1
H H15E 0.813(5) 0.936(9) 0.442(2) 0.060 Uiso d . 1
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
O2 C1 O1 . . 120.7(6)
O2 C1 C2 . . 121.5(5)
O1 C1 C2 . . 117.7(5)
N1 C2 C6 . . 112.1(6)
N1 C2 C1 . . 108.2(5)
C6 C2 C1 . . 112.1(5)
N1 C2 H2A . . 108.1
C6 C2 H2A . . 108.1
C1 C2 H2A . . 108.1
O3 C3 N1 . . 120.5(6)
O3 C3 C4 . . 114.5(6)
N1 C3 C4 . . 124.7(6)
C5 C4 C3 . . 111.7(6)
C5 C4 H4A . . 109.3
C3 C4 H4A . . 109.3
C5 C4 H4C . . 109.3
C3 C4 H4C . . 109.3
H4A C4 H4C . . 107.9
N2 C5 C4 . . 126.2(7)
N2 C5 H5A . . 116.9
C4 C5 H5A . . 116.9
C7 C6 C2 . . 113.3(4)
C7 C6 H6A . . 108.9
C2 C6 H6A . . 108.9
C7 C6 H6B . . 108.9
C2 C6 H6B . . 108.9
H6A C6 H6B . . 107.7
C8 C7 N4 . . 104.6(5)
C8 C7 C6 . . 133.1(5)
N4 C7 C6 . . 122.3(5)
C7 C8 N3 . . 111.7(5)
C7 C8 H8A . . 124.1
N3 C8 H8A . . 124.1
N3 C9 N4 . . 110.1(6)
N3 C9 H9A . . 124.9
N4 C9 H9A . . 124.9
O5 C10 O4 . . 123.0(6)
O5 C10 C11 . . 119.9(6)
O4 C10 C11 . . 117.0(6)
N5 C11 C10 . . 108.9(5)
N5 C11 C15 . . 111.0(5)
C10 C11 C15 . . 109.1(4)
N5 C11 H11A . . 109.3
C10 C11 H11A . . 109.3
C15 C11 H11A . . 109.3
O6 C12 N5 . . 123.1(6)
O6 C12 C13 . . 118.6(5)
N5 C12 C13 . . 118.3(5)
C14 C13 C12 . . 116.6(5)
C14 C13 H13A . . 108.2
C12 C13 H13A . . 108.2
C14 C13 H13C . . 108.2
C12 C13 H13C . . 108.2
H13A C13 H13C . . 107.3
N6 C14 C13 . . 124.7(6)
N6 C14 H14A . . 117.6
C13 C14 H14A . . 117.6
C16 C15 C11 . . 114.3(5)
C16 C15 H15A . . 108.7
C11 C15 H15A . . 108.7
C16 C15 H15B . . 108.7
C11 C15 H15B . . 108.7
H15A C15 H15B . . 107.6
N8 C16 C17 . . 102.9(5)
N8 C16 C15 . . 125.4(5)
C17 C16 C15 . . 131.7(5)
N7 C17 C16 . . 111.1(5)
N7 C17 H17A . . 124.5
C16 C17 H17A . . 124.5
N7 C18 N8 . . 111.1(5)
N7 C18 H18A . . 124.4
N8 C18 H18A . . 124.4
O10 C19 O9 . . 125.6(6)
O10 C19 C20 . . 119.0(5)
O9 C19 C20 . . 115.3(5)
N9 C20 C24 . . 110.6(5)
N9 C20 C19 . . 108.6(5)
C24 C20 C19 . . 110.3(5)
N9 C20 H20A . . 109.1
C24 C20 H20A . . 109.1
C19 C20 H20A . . 109.1
O11 C21 N9 . . 122.7(6)
O11 C21 C22 . . 120.4(5)
N9 C21 C22 . . 114.8(5)
C23 C22 C21 . . 116.6(5)
C23 C22 H22A . . 108.1
C21 C22 H22A . . 108.1
C23 C22 H22B . . 108.1
C21 C22 H22B . . 108.1
H22A C22 H22B . . 107.3
N10 C23 C22 . . 120.5(6)
N10 C23 H23A . . 119.8
C22 C23 H23A . . 119.8
C20 C24 C25 . . 113.9(5)
C20 C24 H24A . . 108.8
C25 C24 H24A . . 108.8
C20 C24 H24B . . 108.8
C25 C24 H24B . . 108.8
H24A C24 H24B . . 107.7
C26 C25 N12 . . 105.6(5)
C26 C25 C24 . . 134.0(6)
N12 C25 C24 . . 120.3(5)
C25 C26 N11 . . 112.1(6)
C25 C26 H26A . . 124.0
N11 C26 H26A . . 124.0
N11 C27 N12 . . 110.6(6)
N11 C27 H27A . . 124.7
N12 C27 H27A . . 124.7
N1 Cu1 O1 . . 83.6(2)
N1 Cu1 N7 . . 156.1(2)
O1 Cu1 N7 . . 87.86(19)
N1 Cu1 N2 . . 91.4(2)
O1 Cu1 N2 . . 173.6(2)
N7 Cu1 N2 . . 98.3(2)
N1 Cu1 O7 . . 108.6(2)
O1 Cu1 O7 . . 89.52(19)
N7 Cu1 O7 . . 93.47(19)
N2 Cu1 O7 . . 88.4(2)
N5 Cu2 O4 . . 83.2(2)
N5 Cu2 N3 . . 155.5(2)
O4 Cu2 N3 . . 89.3(2)
N5 Cu2 N6 . . 92.8(2)
O4 Cu2 N6 . . 172.8(2)
N3 Cu2 N6 . . 96.7(2)
N5 Cu2 O8 . . 109.57(19)
O4 Cu2 O8 . . 90.63(18)
N3 Cu2 O8 . . 93.8(2)
N6 Cu2 O8 . . 85.0(2)
N10 Cu3 N9 . . 92.0(2)
N10 Cu3 O9 . . 171.0(2)
N9 Cu3 O9 . . 83.2(2)
N10 Cu3 N11 . 2_755 99.6(3)
N9 Cu3 N11 . 2_755 155.1(2)
O9 Cu3 N11 . 2_755 87.8(2)
N10 Cu3 O12 . . 84.6(2)
N9 Cu3 O12 . . 108.4(2)
O9 Cu3 O12 . . 89.78(17)
N11 Cu3 O12 2_755 . 94.6(2)
C3 N1 C2 . . 117.8(5)
C3 N1 Cu1 . . 130.6(4)
C2 N1 Cu1 . . 111.5(4)
C5 N2 Cu1 . . 114.4(4)
C5 N2 H2B . . 123(5)
Cu1 N2 H2B . . 123(5)
C9 N3 C8 . . 105.1(5)
C9 N3 Cu2 . . 129.6(4)
C8 N3 Cu2 . . 125.3(4)
C9 N4 C7 . . 108.5(5)
C9 N4 H4B . . 126(5)
C7 N4 H4B . . 126(5)
C12 N5 C11 . . 115.4(5)
C12 N5 Cu2 . . 132.7(4)
C11 N5 Cu2 . . 111.8(4)
C14 N6 Cu2 . . 110.9(4)
C14 N6 H6C . . 125(5)
Cu2 N6 H6C . . 124(5)
C18 N7 C17 . . 106.4(5)
C18 N7 Cu1 . . 128.2(4)
C17 N7 Cu1 . . 125.3(4)
C18 N8 C16 . . 108.4(5)
C18 N8 H8B . . 126(5)
C16 N8 H8B . . 125(5)
C21 N9 C20 . . 116.4(5)
C21 N9 Cu3 . . 131.3(4)
C20 N9 Cu3 . . 112.1(4)
C23 N10 Cu3 . . 124.3(5)
C23 N10 H10A . . 117(5)
Cu3 N10 H10A . . 118(5)
C27 N11 C26 . . 105.1(5)
C27 N11 Cu3 . 2_755 128.7(5)
C26 N11 Cu3 . 2_755 126.2(5)
C27 N12 C25 . . 106.4(5)
C27 N12 H12E . . 127(5)
C25 N12 H12E . . 126(5)
C1 O1 Cu1 . . 112.3(4)
C10 O4 Cu2 . . 112.6(4)
Cu1 O7 H7B . . 108(5)
Cu1 O7 H7A . . 116(6)
H7B O7 H7A . . 108(7)
Cu2 O8 H8C . . 109(4)
Cu2 O8 H8D . . 109(4)
H8C O8 H8D . . 110(6)
C19 O9 Cu3 . . 114.4(4)
Cu3 O12 H12C . . 112(5)
Cu3 O12 H12B . . 107(5)
H12C O12 H12B . . 113(7)
H13B O13 H13D . . 109(9)
H14B O14 H14D . . 109(8)
H15C O15 H15E . . 110(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O2 . 1.237(7)
C1 O1 . 1.294(7)
C1 C2 . 1.526(9)
C2 N1 . 1.452(7)
C2 C6 . 1.505(8)
C2 H2A . 0.9800
C3 O3 . 1.289(8)
C3 N1 . 1.339(9)
C3 C4 . 1.519(10)
C4 C5 . 1.476(10)
C4 H4A . 0.9700
C4 H4C . 0.9700
C5 N2 . 1.390(9)
C5 H5A . 0.9300
C6 C7 . 1.474(8)
C6 H6A . 0.9700
C6 H6B . 0.9700
C7 C8 . 1.350(7)
C7 N4 . 1.393(8)
C8 N3 . 1.377(7)
C8 H8A . 0.9300
C9 N3 . 1.345(8)
C9 N4 . 1.352(8)
C9 H9A . 0.9300
C10 O5 . 1.242(7)
C10 O4 . 1.285(8)
C10 C11 . 1.501(8)
C11 N5 . 1.448(8)
C11 C15 . 1.544(9)
C11 H11A . 0.9800
C12 O6 . 1.258(7)
C12 N5 . 1.351(8)
C12 C13 . 1.517(8)
C13 C14 . 1.452(8)
C13 H13A . 0.9700
C13 H13C . 0.9700
C14 N6 . 1.385(8)
C14 H14A . 0.9300
C15 C16 . 1.436(7)
C15 H15A . 0.9700
C15 H15B . 0.9700
C16 N8 . 1.379(7)
C16 C17 . 1.383(7)
C17 N7 . 1.335(7)
C17 H17A . 0.9300
C18 N7 . 1.303(8)
C18 N8 . 1.332(8)
C18 H18A . 0.9300
C19 O10 . 1.202(7)
C19 O9 . 1.290(7)
C19 C20 . 1.565(9)
C20 N9 . 1.441(7)
C20 C24 . 1.500(8)
C20 H20A . 0.9800
C21 O11 . 1.271(7)
C21 N9 . 1.319(8)
C21 C22 . 1.522(9)
C22 C23 . 1.478(9)
C22 H22A . 0.9700
C22 H22B . 0.9700
C23 N10 . 1.410(8)
C23 H23A . 0.9300
C24 C25 . 1.511(8)
C24 H24A . 0.9700
C24 H24B . 0.9700
C25 C26 . 1.331(8)
C25 N12 . 1.375(8)
C26 N11 . 1.334(8)
C26 H26A . 0.9300
C27 N11 . 1.333(8)
C27 N12 . 1.352(8)
C27 H27A . 0.9300
Cu1 N1 . 1.929(5)
Cu1 O1 . 1.970(5)
Cu1 N7 . 2.003(5)
Cu1 N2 . 2.036(6)
Cu1 O7 . 2.402(5)
Cu2 N5 . 1.906(5)
Cu2 O4 . 1.956(5)
Cu2 N3 . 1.983(5)
Cu2 N6 . 2.026(6)
Cu2 O8 . 2.414(5)
Cu3 N10 . 1.893(6)
Cu3 N9 . 1.939(5)
Cu3 O9 . 1.955(5)
Cu3 N11 2_755 1.965(5)
Cu3 O12 . 2.392(5)
N2 H2B . 0.85(8)
N4 H4B . 0.86(7)
N6 H6C . 0.87(7)
N8 H8B . 0.85(7)
N10 H10A . 0.87(8)
N11 Cu3 2_755 1.965(5)
N12 H12E . 0.86(7)
O7 H7B . 0.86(8)
O7 H7A . 0.83(8)
O8 H8C . 0.96(7)
O8 H8D . 0.95(7)
O12 H12C . 0.85(8)
O12 H12B . 0.85(8)
O13 H13B . 0.84(8)
O13 H13D . 0.85(9)
O14 H14B . 0.85(8)
O14 H14D . 0.84(8)
O15 H15C . 0.86(7)
O15 H15E . 0.85(8)
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
N2 H2B O8 3_545 0.85(8) 2.18(8) 2.945(7) 149(7)
N4 H4B O3 4_656 0.86(7) 1.84(7) 2.692(8) 168(7)
N6 H6C O7 1_565 0.87(7) 2.19(7) 2.950(8) 147(7)
N8 H8B O11 . 0.85(7) 1.80(7) 2.650(6) 173(7)
N10 H10A O12 4_645 0.87(8) 2.23(8) 3.061(9) 160(7)
N12 H12E O6 3_545 0.86(7) 1.80(8) 2.652(7) 168(7)
O7 H7B O4 3_545 0.86(8) 2.15(8) 2.998(7) 170(7)
O7 H7A O15 1_545 0.83(8) 1.85(8) 2.678(7) 170(8)
O8 H8C O14 1_565 0.96(7) 1.83(7) 2.734(6) 158(6)
O8 H8D O1 1_565 0.95(7) 2.05(7) 2.988(6) 166(6)
O8 H8D O2 1_565 0.95(7) 2.57(7) 3.317(6) 135(5)
O12 H12C O9 4_645 0.85(8) 2.40(8) 3.032(7) 131(7)
O12 H12C O10 4_645 0.85(8) 2.40(8) 3.223(6) 162(7)
O12 H12B O13 . 0.85(8) 2.03(8) 2.698(7) 134(7)
O13 H13B O10 3_445 0.84(8) 1.92(9) 2.661(7) 147(9)
O13 H13D O6 . 0.85(9) 1.94(9) 2.734(7) 155(8)
O14 H14B O5 . 0.85(8) 1.92(9) 2.701(8) 153(8)
O14 H14D O11 3_445 0.84(8) 1.97(8) 2.757(7) 155(8)
O15 H15C O2 3 0.86(7) 1.92(7) 2.722(7) 154(7)
O15 H15E O3 4_656 0.85(8) 1.93(8) 2.718(6) 155(7)
