#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/69/2016945.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_2016945
loop_
_publ_author_name
'Koner, Rajesh'
'Goldberg, Israel'
_publ_section_title
;
 Square-grid coordination networks of
 diaquabis(4,4'-bipyridyl)copper(II) crosslinked by hydrogen bonds
 through two monoanions of 1-benzofuran-2,3-dicarboxylic acid and five
 molecules of water
;
_journal_coeditor_code           DN3104
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m62
_journal_page_last               m65
_journal_paper_doi               10.1107/S0108270109000353
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu (C10 H8 N2)2 (H2 O)2] (C10 H5 O5)2, 5H2 O'
_chemical_formula_moiety
'C20 H20 Cu N4 O2 2+, 2(C10 H5 O5 -), 5(H2 O)'
_chemical_formula_sum            'C40 H40 Cu N4 O17'
_chemical_formula_weight         912.30
_chemical_name_systematic
;
poly[[[diaquacopper(II)]-di-μ-4,4'-bipyridyl]
bis(3-carboxy-1-benzofuran-2-carboxylate) pentahydrate]
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.8470(2)
_cell_length_b                   22.2874(3)
_cell_length_c                   22.5446(3)
_cell_measurement_reflns_used    10233
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      1.58
_cell_volume                     7962.49(18)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and Mercury (Macrae et al.,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.7° 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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            58792
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3784
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.972
_refine_diff_density_min         -0.882
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9628
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1107P)²+9.1733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2100
_reflns_number_gt                6077
_reflns_number_total             9629
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn3104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P ccn'
_cod_database_code               2016945
_cod_database_fobs_code          2016945
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.2500 0.2500 0.28210(2) 0.01412(15) Uani d S 1 . .
Cu Cu2 0.2500 -0.2500 0.28688(2) 0.01468(15) Uani d S 1 . .
O O3 0.10168(15) 0.24724(10) 0.28069(9) 0.0210(5) Uani d . 1 . .
H H3A 0.0776 0.2759 0.2625 0.025 Uiso d R 1 . .
H H3B 0.0698 0.2479 0.3110 0.025 Uiso d R 1 . .
O O4 0.39958(16) -0.24054(10) 0.28730(9) 0.0220(5) Uani d . 1 . .
H H4A 0.4272 -0.2095 0.2771 0.026 Uiso d R 1 . .
H H4B 0.4394 -0.2658 0.2834 0.026 Uiso d R 1 . .
N N5 0.24911(16) 0.15919(12) 0.28191(10) 0.0146(5) Uani d . 1 . .
C C6 0.3048(2) 0.12751(14) 0.31400(13) 0.0182(6) Uani d . 1 . .
H H6 0.3468 0.1486 0.3357 0.022 Uiso calc R 1 . .
C C7 0.3037(2) 0.06557(14) 0.31684(14) 0.0210(7) Uani d . 1 . .
H H7 0.3437 0.0449 0.3407 0.025 Uiso calc R 1 . .
C C8 0.2439(2) 0.03357(15) 0.28474(12) 0.0171(7) Uani d . 1 . .
C C9 0.1860(2) 0.06665(14) 0.25098(14) 0.0188(6) Uani d . 1 . .
H H9 0.1439 0.0466 0.2285 0.023 Uiso calc R 1 . .
C C10 0.1904(2) 0.12850(14) 0.25066(13) 0.0186(6) Uani d . 1 . .
H H10 0.1508 0.1504 0.2276 0.022 Uiso calc R 1 . .
C C11 0.2418(2) -0.03304(15) 0.28617(13) 0.0180(7) Uani d . 1 . .
C C12 0.2880(2) -0.06514(15) 0.32810(13) 0.0217(7) Uani d . 1 . .
H H12 0.3203 -0.0445 0.3571 0.026 Uiso calc R 1 . .
C C13 0.2865(2) -0.12704(15) 0.32729(13) 0.0215(7) Uani d . 1 . .
H H13 0.3183 -0.1480 0.3564 0.026 Uiso calc R 1 . .
N N14 0.24241(17) -0.15910(12) 0.28760(10) 0.0162(6) Uani d . 1 . .
C C15 0.1956(2) -0.12850(14) 0.24770(14) 0.0200(7) Uani d . 1 . .
H H15 0.1624 -0.1503 0.2200 0.024 Uiso calc R 1 . .
C C16 0.1943(2) -0.06652(14) 0.24579(14) 0.0209(7) Uani d . 1 . .
H H16 0.1609 -0.0466 0.2169 0.025 Uiso calc R 1 . .
N N17 0.2500 0.2500 0.37392(15) 0.0144(7) Uani d S 1 . .
C C18 0.3022(2) 0.28581(14) 0.40458(13) 0.0188(6) Uani d . 1 . .
H H18 0.3391 0.3116 0.3833 0.023 Uiso calc R 1 . .
C C19 0.3045(2) 0.28667(15) 0.46607(13) 0.0200(7) Uani d . 1 . .
H H19 0.3431 0.3123 0.4860 0.024 Uiso calc R 1 . .
C C20 0.2500 0.2500 0.49897(19) 0.0169(9) Uani d S 1 . .
C C21 0.2500 0.2500 0.56467(18) 0.0162(9) Uani d S 1 . .
C C22 0.1940(2) 0.21464(15) 0.59750(13) 0.0217(7) Uani d . 1 . .
H H22 0.1542 0.1899 0.5776 0.026 Uiso calc R 1 . .
C C23 0.1963(2) 0.21569(15) 0.65863(13) 0.0208(7) Uani d . 1 . .
H H23 0.1580 0.1909 0.6798 0.025 Uiso calc R 1 . .
N N24 0.2500 0.2500 0.68975(15) 0.0149(7) Uani d S 1 . .
N N25 0.2500 -0.2500 0.37976(15) 0.0151(7) Uani d S 1 . .
C C26 0.3211(2) -0.26045(15) 0.41059(14) 0.0219(7) Uani d . 1 . .
H H26 0.3716 -0.2686 0.3894 0.026 Uiso calc R 1 . .
C C27 0.3237(2) -0.25988(16) 0.47196(14) 0.0226(7) Uani d . 1 . .
H H27 0.3757 -0.2662 0.4920 0.027 Uiso calc R 1 . .
C C28 0.2500 -0.2500 0.50438(19) 0.0199(9) Uani d S 1 . .
C C29 0.2500 -0.2500 0.57011(19) 0.0190(9) Uani d S 1 . .
C C30 0.1972(2) -0.21243(15) 0.60245(14) 0.0235(7) Uani d . 1 . .
H H30 0.1601 -0.1858 0.5824 0.028 Uiso calc R 1 . .
C C31 0.1986(2) -0.21377(14) 0.66382(13) 0.0201(7) Uani d . 1 . .
H H31 0.1617 -0.1880 0.6850 0.024 Uiso calc R 1 . .
N N32 0.2500 -0.2500 0.69449(15) 0.0154(7) Uani d S 1 . .
O O33 0.6244(2) -0.00834(13) 0.05001(13) 0.0412(7) Uani d . 1 . .
C C34 0.6442(3) -0.00789(19) -0.00754(18) 0.0374(10) Uani d . 1 . .
C C35 0.6951(3) -0.0555(2) -0.03513(18) 0.0437(11) Uani d . 1 . .
H H35 0.7178 -0.0884 -0.0136 0.052 Uiso calc R 1 . .
C C36 0.7065(3) -0.04779(18) -0.09484(18) 0.0377(10) Uani d . 1 . .
H H36 0.7390 -0.0764 -0.1161 0.045 Uiso calc R 1 . .
C C37 0.6713(3) 0.00168(18) -0.1259(2) 0.0428(11) Uani d . 1 . .
H H37 0.6809 0.0044 -0.1675 0.051 Uiso calc R 1 . .
C C38 0.6246(3) 0.0456(2) -0.09936(18) 0.0420(10) Uani d . 1 . .
H H38 0.6015 0.0784 -0.1208 0.050 Uiso calc R 1 . .
C C39 0.6134(3) 0.03897(18) -0.03999(16) 0.0336(9) Uani d U 1 . .
C C40 0.5667(2) 0.07630(18) 0.00688(15) 0.0311(8) Uani d U 1 . .
C C41 0.5791(2) 0.04337(16) 0.05673(18) 0.0323(8) Uani d . 1 . .
C C42 0.5504(3) 0.05025(17) 0.11891(17) 0.0338(9) Uani d . 1 . .
O O43 0.5128(2) 0.09921(13) 0.13157(11) 0.0403(7) Uani d . 1 . .
O O44 0.5630(2) 0.01036(13) 0.15628(14) 0.0454(8) Uani d . 1 . .
C C45 0.5226(3) 0.1338(2) -0.00085(16) 0.0364(9) Uani d . 1 . .
O O46 0.48989(17) 0.16044(12) 0.04495(12) 0.0368(6) Uani d . 1 . .
H H46 0.4944 0.1404 0.0769 0.044 Uiso d R 1 . .
O O47 0.51959(19) 0.15608(14) -0.05116(12) 0.0459(8) Uani d . 1 . .
O O48 0.53586(18) -0.02176(12) 0.36940(12) 0.0348(6) Uani d . 1 . .
C C49 0.5443(3) -0.07392(18) 0.40122(18) 0.0370(9) Uani d . 1 . .
C C50 0.5236(3) -0.13147(19) 0.38097(19) 0.0416(10) Uani d . 1 . .
H H50 0.5035 -0.1385 0.3419 0.050 Uiso calc R 1 . .
C C51 0.5341(3) -0.1768(2) 0.4209(2) 0.0478(11) Uani d . 1 . .
H H51 0.5220 -0.2169 0.4094 0.057 Uiso calc R 1 . .
C C52 0.5621(3) -0.1653(2) 0.4778(2) 0.0460(11) Uani d . 1 . .
H H52 0.5646 -0.1978 0.5050 0.055 Uiso calc R 1 . .
C C53 0.5863(3) -0.1099(2) 0.49744(19) 0.0458(11) Uani d . 1 . .
H H53 0.6089 -0.1043 0.5361 0.055 Uiso calc R 1 . .
C C54 0.5762(3) -0.0602(2) 0.45683(17) 0.0380(10) Uani d . 1 . .
C C55 0.5901(3) 0.00320(19) 0.45853(17) 0.0369(10) Uani d . 1 . .
C C56 0.5640(2) 0.02506(18) 0.40492(15) 0.0305(8) Uani d . 1 . .
C C57 0.5539(2) 0.08552(17) 0.37688(15) 0.0284(8) Uani d . 1 . .
O O58 0.51315(17) 0.08710(11) 0.32929(10) 0.0306(6) Uani d . 1 . .
O O59 0.58640(19) 0.12943(13) 0.40290(14) 0.0446(7) Uani d . 1 . .
C C60 0.6239(3) 0.0341(2) 0.51031(19) 0.0465(11) Uani d . 1 . .
O O61 0.6419(2) 0.09266(16) 0.50486(14) 0.0590(9) Uani d . 1 . .
H H61 0.6236 0.1045 0.4713 0.071 Uiso d R 1 . .
O O62 0.6374(3) 0.00702(15) 0.55580(14) 0.0575(10) Uani d . 1 . .
O O63 0.49322(15) 0.16130(10) 0.23558(10) 0.0254(5) Uani d . 1 . .
H H63A 0.5003 0.1389 0.2055 0.030 Uiso d R 1 . .
H H63B 0.4964 0.1359 0.2636 0.030 Uiso d R 1 . .
O O64 0.45224(18) -0.13367(12) 0.23727(12) 0.0377(7) Uani d . 1 . .
H H64A 0.4894 -0.1305 0.2103 0.045 Uiso d R 1 . .
H H64B 0.4491 -0.0973 0.2485 0.045 Uiso d R 1 . .
O O65 0.56775(18) -0.11523(13) 0.14635(12) 0.0384(7) Uani d . 1 . .
H H65A 0.5406 -0.1255 0.1155 0.046 Uiso d R 1 . .
H H65B 0.5764 -0.0780 0.1521 0.046 Uiso d R 1 . .
O O66 0.4520(2) -0.00921(12) 0.25046(13) 0.0435(8) Uani d . 1 . .
H H66A 0.4906 -0.0028 0.2250 0.052 Uiso d R 1 . .
H H66B 0.4728 0.0103 0.2794 0.052 Uiso d R 1 . .
O O67 0.48782(18) 0.23463(13) 0.38303(12) 0.0413(7) Uani d . 1 . .
H H67A 0.5188 0.2041 0.3888 0.050 Uiso d R 1 . .
H H67B 0.5004 0.2631 0.4065 0.050 Uiso d R 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 Cu1 N5 2 . 179.76(13) yes
N5 Cu1 N17 2 . 90.12(7) ?
N5 Cu1 N17 . . 90.12(7) yes
N5 Cu1 N24 2 7_655 89.88(7) ?
N5 Cu1 N24 . 7_655 89.88(7) yes
N17 Cu1 N24 . 7_655 180.0 yes
N5 Cu1 O3 2 2 88.10(9) yes
N5 Cu1 O3 . 2 91.90(9) yes
N17 Cu1 O3 . 2 90.77(5) yes
N24 Cu1 O3 7_655 2 89.23(5) yes
N5 Cu1 O3 2 . 91.90(9) ?
N5 Cu1 O3 . . 88.10(9) ?
N17 Cu1 O3 . . 90.77(5) ?
N24 Cu1 O3 7_655 . 89.23(5) ?
O3 Cu1 O3 2 . 178.46(11) yes
N14 Cu2 N14 2_545 . 179.08(13) yes
N14 Cu2 N32 2_545 7_655 90.46(7) ?
N14 Cu2 N32 . 7_655 90.46(7) yes
N14 Cu2 N25 2_545 . 89.54(7) ?
N14 Cu2 N25 . . 89.54(7) yes
N32 Cu2 N25 7_655 . 180.0 yes
N14 Cu2 O4 2_545 2_545 88.31(9) ?
N14 Cu2 O4 . 2_545 91.68(9) yes
N32 Cu2 O4 7_655 2_545 90.23(5) ?
N25 Cu2 O4 . 2_545 89.77(5) ?
N14 Cu2 O4 2_545 . 91.68(9) ?
N14 Cu2 O4 . . 88.32(9) yes
N32 Cu2 O4 7_655 . 90.23(5) ?
N25 Cu2 O4 . . 89.77(5) yes
O4 Cu2 O4 2_545 . 179.54(10) yes
Cu1 O3 H3A . . 115.9 ?
Cu1 O3 H3B . . 125.6 ?
H3A O3 H3B . . 96.2 ?
Cu2 O4 H4A . . 125.8 ?
Cu2 O4 H4B . . 132.8 ?
H4A O4 H4B . . 97.4 ?
C6 N5 C10 . . 117.9(3) ?
C6 N5 Cu1 . . 121.3(2) ?
C10 N5 Cu1 . . 120.8(2) ?
N5 C6 C7 . . 122.8(3) ?
N5 C6 H6 . . 118.6 ?
C7 C6 H6 . . 118.6 ?
C6 C7 C8 . . 119.9(3) ?
C6 C7 H7 . . 120.1 ?
C8 C7 H7 . . 120.1 ?
C7 C8 C9 . . 117.3(3) ?
C7 C8 C11 . . 121.2(3) ?
C9 C8 C11 . . 121.5(3) ?
C10 C9 C8 . . 119.6(3) ?
C10 C9 H9 . . 120.2 ?
C8 C9 H9 . . 120.2 ?
N5 C10 C9 . . 122.5(3) ?
N5 C10 H10 . . 118.7 ?
C9 C10 H10 . . 118.7 ?
C12 C11 C16 . . 116.8(3) ?
C12 C11 C8 . . 121.1(3) ?
C16 C11 C8 . . 122.1(3) ?
C13 C12 C11 . . 119.7(3) ?
C13 C12 H12 . . 120.1 ?
C11 C12 H12 . . 120.1 ?
N14 C13 C12 . . 123.4(3) ?
N14 C13 H13 . . 118.3 ?
C12 C13 H13 . . 118.3 ?
C13 N14 C15 . . 117.5(3) ?
C13 N14 Cu2 . . 120.4(2) ?
C15 N14 Cu2 . . 122.1(2) ?
N14 C15 C16 . . 122.2(3) ?
N14 C15 H15 . . 118.9 ?
C16 C15 H15 . . 118.9 ?
C15 C16 C11 . . 120.4(3) ?
C15 C16 H16 . . 119.8 ?
C11 C16 H16 . . 119.8 ?
C18 N17 C18 . 2 118.0(4) ?
C18 N17 Cu1 . . 121.02(18) ?
C18 N17 Cu1 2 . 121.02(18) ?
N17 C18 C19 . . 122.6(3) ?
N17 C18 H18 . . 118.7 ?
C19 C18 H18 . . 118.7 ?
C18 C19 C20 . . 120.3(3) ?
C18 C19 H19 . . 119.8 ?
C20 C19 H19 . . 119.8 ?
C19 C20 C19 . 2 116.1(4) ?
C19 C20 C21 . . 121.96(19) ?
C19 C20 C21 2 . 121.96(19) ?
C22 C21 C22 . 2 116.1(4) ?
C22 C21 C20 . . 121.94(19) ?
C22 C21 C20 2 . 121.9(2) ?
C23 C22 C21 . . 120.1(3) ?
C23 C22 H22 . . 119.9 ?
C21 C22 H22 . . 119.9 ?
N24 C23 C22 . . 123.3(3) ?
N24 C23 H23 . . 118.3 ?
C22 C23 H23 . . 118.3 ?
C23 N24 C23 . 2 116.9(4) ?
C23 N24 Cu1 . 7_656 121.53(18) ?
C23 N24 Cu1 2 7_656 121.53(18) ?
C26 N25 C26 2_545 . 117.7(4) ?
C26 N25 Cu2 2_545 . 121.14(19) ?
C26 N25 Cu2 . . 121.14(19) ?
N25 C26 C27 . . 122.7(3) ?
N25 C26 H26 . . 118.6 ?
C27 C26 H26 . . 118.6 ?
C26 C27 C28 . . 120.0(3) ?
C26 C27 H27 . . 120.0 ?
C28 C27 H27 . . 120.0 ?
C27 C28 C27 . 2_545 116.8(4) ?
C27 C28 C29 . . 121.6(2) ?
C27 C28 C29 2_545 . 121.6(2) ?
C30 C29 C30 2_545 . 116.7(4) ?
C30 C29 C28 2_545 . 121.6(2) ?
C30 C29 C28 . . 121.6(2) ?
C31 C30 C29 . . 120.1(3) ?
C31 C30 H30 . . 120.0 ?
C29 C30 H30 . . 120.0 ?
N32 C31 C30 . . 122.6(3) ?
N32 C31 H31 . . 118.7 ?
C30 C31 H31 . . 118.7 ?
C31 N32 C31 . 2_545 117.8(4) ?
C31 N32 Cu2 . 7_656 121.09(18) ?
C31 N32 Cu2 2_545 7_656 121.09(18) ?
C34 O33 C41 . . 103.0(3) ?
O33 C34 C39 . . 116.3(4) ?
O33 C34 C35 . . 122.3(4) ?
C39 C34 C35 . . 121.4(4) ?
C36 C35 C34 . . 113.4(4) ?
C36 C35 H35 . . 123.3 ?
C34 C35 H35 . . 123.3 ?
C35 C36 C37 . . 122.1(4) ?
C35 C36 H36 . . 119.0 ?
C37 C36 H36 . . 119.0 ?
C38 C37 C36 . . 123.5(4) ?
C38 C37 H37 . . 118.2 ?
C36 C37 H37 . . 118.2 ?
C39 C38 C37 . . 115.1(4) ?
C39 C38 H38 . . 122.4 ?
C37 C38 H38 . . 122.4 ?
C38 C39 C34 . . 124.4(4) ?
C38 C39 C40 . . 133.0(4) ?
C34 C39 C40 . . 102.6(3) ?
C41 C40 C45 . . 129.7(3) ?
C41 C40 C39 . . 102.0(3) ?
C45 C40 C39 . . 128.3(3) ?
C40 C41 O33 . . 116.1(4) ?
C40 C41 C42 . . 133.2(4) ?
O33 C41 C42 . . 110.7(3) ?
O44 C42 O43 . . 122.4(4) ?
O44 C42 C41 . . 121.3(4) ?
O43 C42 C41 . . 116.3(3) ?
O47 C45 O46 . . 121.9(4) ?
O47 C45 C40 . . 118.4(4) ?
O46 C45 C40 . . 119.6(3) ?
C45 O46 H46 . . 113.5 ?
C49 O48 C56 . . 107.7(3) ?
O48 C49 C54 . . 108.8(4) ?
O48 C49 C50 . . 125.6(4) ?
C54 C49 C50 . . 125.6(4) ?
C51 C50 C49 . . 115.8(4) ?
C51 C50 H50 . . 122.1 ?
C49 C50 H50 . . 122.1 ?
C50 C51 C52 . . 120.9(4) ?
C50 C51 H51 . . 119.5 ?
C52 C51 H51 . . 119.5 ?
C53 C52 C51 . . 124.0(4) ?
C53 C52 H52 . . 118.0 ?
C51 C52 H52 . . 118.0 ?
C52 C53 C54 . . 117.1(4) ?
C52 C53 H53 . . 121.5 ?
C54 C53 H53 . . 121.5 ?
C49 C54 C55 . . 107.3(3) ?
C49 C54 C53 . . 116.4(4) ?
C55 C54 C53 . . 136.3(4) ?
C56 C55 C54 . . 106.4(4) ?
C56 C55 C60 . . 130.6(4) ?
C54 C55 C60 . . 123.0(4) ?
C55 C56 O48 . . 109.8(4) ?
C55 C56 C57 . . 136.6(4) ?
O48 C56 C57 . . 113.5(3) ?
O58 C57 O59 . . 126.3(4) ?
O58 C57 C56 . . 116.3(3) ?
O59 C57 C56 . . 117.5(3) ?
O62 C60 O61 . . 121.7(4) ?
O62 C60 C55 . . 120.6(5) ?
O61 C60 C55 . . 117.7(4) ?
C60 O61 H61 . . 108.1 ?
H63A O63 H63B . . 101.2 ?
H64A O64 H64B . . 100.0 ?
H65A O65 H65B . . 117.9 ?
H66A O66 H66B . . 98.8 ?
H67A O67 H67B . . 111.6 ?
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 N5 2 2.024(3) ?
Cu1 N5 . 2.024(3) yes
Cu1 N17 . 2.070(3) yes
Cu1 N24 7_655 2.082(3) ?
Cu1 O3 2 2.351(2) ?
Cu1 O3 . 2.351(2) yes
Cu2 N14 2_545 2.030(3) ?
Cu2 N14 . 2.030(3) yes
Cu2 N32 7_655 2.083(3) ?
Cu2 N25 . 2.094(3) yes
Cu2 O4 2_545 2.380(2) ?
Cu2 O4 . 2.380(2) yes
O3 H3A . 0.8500 ?
O3 H3B . 0.8500 ?
O4 H4A . 0.8499 ?
O4 H4B . 0.8500 ?
N5 C6 . 1.342(4) ?
N5 C10 . 1.352(4) ?
C6 C7 . 1.382(4) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.389(4) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.403(4) ?
C8 C11 . 1.485(5) ?
C9 C10 . 1.380(4) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
C11 C12 . 1.393(4) ?
C11 C16 . 1.398(4) ?
C12 C13 . 1.380(5) ?
C12 H12 . 0.9500 ?
C13 N14 . 1.341(4) ?
C13 H13 . 0.9500 ?
N14 C15 . 1.351(4) ?
C15 C16 . 1.382(4) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
N17 C18 . 1.341(4) ?
N17 C18 2 1.341(4) ?
C18 C19 . 1.387(4) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.401(4) ?
C19 H19 . 0.9500 ?
C20 C19 2 1.401(4) ?
C20 C21 . 1.481(6) ?
C21 C22 . 1.399(4) ?
C21 C22 2 1.399(4) ?
C22 C23 . 1.379(4) ?
C22 H22 . 0.9500 ?
C23 N24 . 1.342(4) ?
C23 H23 . 0.9500 ?
N24 C23 2 1.342(4) ?
N24 Cu1 7_656 2.082(3) ?
N25 C26 2_545 1.344(4) ?
N25 C26 . 1.344(4) ?
C26 C27 . 1.384(4) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.396(4) ?
C27 H27 . 0.9500 ?
C28 C27 2_545 1.396(4) ?
C28 C29 . 1.482(6) ?
C29 C30 2_545 1.390(4) ?
C29 C30 . 1.390(4) ?
C30 C31 . 1.384(4) ?
C30 H30 . 0.9500 ?
C31 N32 . 1.339(4) ?
C31 H31 . 0.9500 ?
N32 C31 2_545 1.339(4) ?
N32 Cu2 7_656 2.083(3) ?
O33 C34 . 1.335(5) ?
O33 C41 . 1.367(5) ?
C34 C39 . 1.365(6) ?
C34 C35 . 1.471(6) ?
C35 C36 . 1.369(6) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.420(6) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.367(6) ?
C37 H37 . 0.9500 ?
C38 C39 . 1.358(5) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.535(5) ?
C40 C41 . 1.356(6) ?
C40 C45 . 1.470(6) ?
C41 C42 . 1.481(6) ?
C42 O44 . 1.241(5) ?
C42 O43 . 1.276(5) ?
C45 O47 . 1.239(4) ?
C45 O46 . 1.299(5) ?
O46 H46 . 0.8500 ?
O48 C49 . 1.372(5) ?
O48 C56 . 1.389(5) ?
C49 C54 . 1.386(6) ?
C49 C50 . 1.400(6) ?
C50 C51 . 1.363(6) ?
C50 H50 . 0.9500 ?
C51 C52 . 1.383(6) ?
C51 H51 . 0.9500 ?
C52 C53 . 1.366(7) ?
C52 H52 . 0.9500 ?
C53 C54 . 1.446(6) ?
C53 H53 . 0.9500 ?
C54 C55 . 1.431(6) ?
C55 C56 . 1.367(5) ?
C55 C60 . 1.458(6) ?
C56 C57 . 1.497(5) ?
C57 O58 . 1.252(4) ?
C57 O59 . 1.252(5) ?
C60 O62 . 1.209(6) ?
C60 O61 . 1.342(6) ?
O61 H61 . 0.8535 ?
O63 H63A . 0.8500 ?
O63 H63B . 0.8500 ?
O64 H64A . 0.8500 ?
O64 H64B . 0.8500 ?
O65 H65A . 0.8501 ?
O65 H65B . 0.8501 ?
O66 H66A . 0.8500 ?
O66 H66B . 0.8500 ?
O67 H67A . 0.8500 ?
O67 H67B . 0.8499 ?
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
O3 H3A O63 2 0.85 1.89 2.730(3) 168
O3 H3B O67 2 0.85 1.90 2.738(3) 167
O4 H4A O64 . 0.85 1.96 2.764(3) 159
O4 H4B O63 4_645 0.85 1.99 2.817(3) 164
O46 H46 O43 . 0.85 1.56 2.410(4) 172
O61 H61 O59 . 0.85 1.74 2.594(4) 179
O63 H63A O43 . 0.85 1.90 2.740(3) 172
O63 H63B O58 . 0.85 1.86 2.702(3) 173
O64 H64A O65 . 0.85 1.93 2.779(4) 174
O64 H64B O66 . 0.85 1.97 2.790(4) 163
O65 H65A O47 5_655 0.85 1.86 2.711(4) 174
O65 H65B O44 . 0.85 1.98 2.809(4) 164
O66 H66A O44 . 0.85 1.95 2.791(5) 170
O66 H66B O58 . 0.85 2.15 2.950(4) 158
O67 H67A O59 . 0.85 2.00 2.853(4) 177
O67 H67B O47 8_566 0.85 2.06 2.896(4) 167
