#------------------------------------------------------------------------------
#$Date: 2019-12-26 19:58:11 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246027 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/16/2311616.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_2311616
loop_
_publ_author_name
'Gomathi, Sundaramoorthy'
'Muthiah, Packianathan Thomas'
_publ_section_title
;
 Supramolecular architecture of metal-organic frameworks involving
 dinuclear copper paddle-wheel complexes.
;
_journal_coeditor_code           OV3037
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Crystal structure communications'
_journal_page_first              1498
_journal_page_last               1502
_journal_paper_doi               10.1107/S0108270113031429
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu2 (C8 H7 O3)4 (C3 H7 N O)2]'
_chemical_formula_moiety         'C38 H42 Cu2 N2 O14'
_chemical_formula_sum            'C38 H42 Cu2 N2 O14'
_chemical_formula_weight         877.84
_chemical_name_systematic
Tetrakis(μ-4-methoxybenzoato-κ²O:O')bis[(dimethylformamide-κO)copper(II)]
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.0420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2001(2)
_cell_length_b                   18.1548(4)
_cell_length_c                   9.2514(2)
_cell_measurement_reflns_used    3473
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      1.7
_cell_volume                     2011.16(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
PLATON (Spek, 2009), Mercury (Macrae et al., 2008)
and POVRay (Cason, 2004)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            32954
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        24.91
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0384
_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)+(0.0481P)²+1.0802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                2564
_reflns_number_total             3473
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ov3037sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311616
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cu Cu1 0.55072(3) 0.45201(2) 0.09644(4) 0.0597(2) Uani . . 1.000
O O1 0.5703(2) 0.51884(14) -0.1977(2) 0.0779(9) Uani . . 1.000
O O2 0.54988(19) 0.61824(13) 0.0277(3) 0.0739(9) Uani . . 1.000
O O3 0.6394(2) 0.53650(13) 0.1882(2) 0.0736(9) Uani . . 1.000
O O4 0.65873(18) 0.43842(12) -0.0319(2) 0.0668(8) Uani . . 1.000
O O5 0.61516(19) 0.36784(12) 0.2586(2) 0.0666(8) Uani . . 1.000
O O6 0.8945(3) 0.82733(17) 0.4535(4) 0.1168(14) Uani . . 1.000
O O7 0.9425(2) 0.4022(2) -0.5281(3) 0.1168(14) Uani . . 1.000
N N1 0.6014(3) 0.31144(16) 0.4744(3) 0.0726(10) Uani . . 1.000
C C1 0.6227(3) 0.60117(19) 0.1390(4) 0.0640(11) Uani . . 1.000
C C2 0.6927(3) 0.66211(19) 0.2184(4) 0.0644(12) Uani . . 1.000
C C3 0.7845(4) 0.6489(2) 0.3284(5) 0.0927(16) Uani . . 1.000
C C4 0.8480(4) 0.7046(2) 0.4012(5) 0.1026(17) Uani . . 1.000
C C5 0.8221(3) 0.7752(2) 0.3684(5) 0.0856(16) Uani . . 1.000
C C6 0.7328(4) 0.7916(2) 0.2640(6) 0.105(2) Uani . . 1.000
C C7 0.6689(4) 0.7345(2) 0.1865(5) 0.1001(19) Uani . . 1.000
C C8 0.8634(4) 0.8996(3) 0.4348(6) 0.123(3) Uani . . 1.000
C C9 0.6465(3) 0.47266(18) -0.1526(4) 0.0614(11) Uani . . 1.000
C C10 0.7268(3) 0.45676(17) -0.2509(3) 0.0575(11) Uani . . 1.000
C C11 0.8200(3) 0.41320(19) -0.2048(4) 0.0687(12) Uani . . 1.000
C C12 0.8919(3) 0.3972(2) -0.2976(4) 0.0830(16) Uani . . 1.000
C C13 0.8694(3) 0.4237(2) -0.4419(4) 0.0761(14) Uani . . 1.000
C C14 0.7777(3) 0.46720(19) -0.4891(4) 0.0673(11) Uani . . 1.000
C C15 0.7082(3) 0.48357(18) -0.3941(3) 0.0633(11) Uani . . 1.000
C C16 0.9174(4) 0.4211(3) -0.6809(5) 0.130(2) Uani . . 1.000
C C17 0.5726(3) 0.35971(18) 0.3678(3) 0.0667(11) Uani . . 1.000
C C18 0.6927(4) 0.2616(2) 0.4730(4) 0.0965(19) Uani . . 1.000
C C19 0.5465(4) 0.3088(2) 0.6006(4) 0.1023(18) Uani . . 1.000
H H3 0.80380 0.60040 0.35390 0.1110 Uiso calc R 1.000
H H4 0.90960 0.69340 0.47390 0.1230 Uiso calc R 1.000
H H6 0.71330 0.84050 0.24290 0.1260 Uiso calc R 1.000
H H7 0.60900 0.74640 0.11180 0.1210 Uiso calc R 1.000
H H8A 0.91960 0.93020 0.49230 0.1840 Uiso calc R 1.000
H H8B 0.79360 0.90690 0.46640 0.1840 Uiso calc R 1.000
H H8C 0.85510 0.91250 0.33270 0.1840 Uiso calc R 1.000
H H11 0.83410 0.39450 -0.10950 0.0820 Uiso calc R 1.000
H H12 0.95530 0.36890 -0.26470 0.1000 Uiso calc R 1.000
H H14 0.76290 0.48540 -0.58490 0.0810 Uiso calc R 1.000
H H15 0.64660 0.51360 -0.42620 0.0760 Uiso calc R 1.000
H H16A 0.97430 0.40170 -0.72900 0.1950 Uiso calc R 1.000
H H16B 0.91470 0.47370 -0.69120 0.1950 Uiso calc R 1.000
H H16C 0.84640 0.40050 -0.72520 0.1950 Uiso calc R 1.000
H H17 0.51380 0.39100 0.37590 0.0800 Uiso calc R 1.000
H H18A 0.74780 0.26810 0.56120 0.1450 Uiso calc R 1.000
H H18B 0.72550 0.27170 0.38870 0.1450 Uiso calc R 1.000
H H18C 0.66570 0.21180 0.46810 0.1450 Uiso calc R 1.000
H H19A 0.51470 0.26080 0.60710 0.1540 Uiso calc R 1.000
H H19B 0.48840 0.34520 0.58930 0.1540 Uiso calc R 1.000
H H19C 0.60010 0.31860 0.68890 0.1540 Uiso calc R 1.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 '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'
C C 0.0033 0.0016 '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
O3 Cu1 O4 . . 88.94(9) yes
O3 Cu1 O5 . . 98.81(8) yes
O1 Cu1 O3 3_665 . 89.18(10) yes
O2 Cu1 O3 3_665 . 168.34(10) yes
O4 Cu1 O5 . . 97.68(9) yes
O1 Cu1 O4 3_665 . 168.57(9) yes
O2 Cu1 O4 3_665 . 88.94(10) yes
O1 Cu1 O5 3_665 . 93.76(9) yes
O2 Cu1 O5 3_665 . 92.84(9) yes
O1 Cu1 O2 3_665 3_665 90.64(10) yes
Cu1 O1 C9 3_665 . 126.4(2) no
Cu1 O2 C1 3_665 . 125.2(2) no
Cu1 O3 C1 . . 122.1(2) no
Cu1 O4 C9 . . 119.8(2) no
Cu1 O5 C17 . . 119.7(2) no
C5 O6 C8 . . 116.1(4) no
C13 O7 C16 . . 118.0(3) no
C17 N1 C18 . . 120.6(3) no
C17 N1 C19 . . 121.7(3) no
C18 N1 C19 . . 117.6(3) no
O2 C1 O3 . . 124.2(3) no
O2 C1 C2 . . 117.6(3) no
O3 C1 C2 . . 118.2(3) no
C1 C2 C3 . . 122.5(3) no
C1 C2 C7 . . 121.7(4) no
C3 C2 C7 . . 115.8(4) no
C2 C3 C4 . . 122.4(4) no
C3 C4 C5 . . 120.5(4) no
O6 C5 C4 . . 114.6(4) no
O6 C5 C6 . . 125.6(3) no
C4 C5 C6 . . 119.9(4) no
C5 C6 C7 . . 119.8(4) no
C2 C7 C6 . . 121.6(4) no
O1 C9 O4 . . 125.1(3) no
O1 C9 C10 . . 117.2(3) no
O4 C9 C10 . . 117.7(3) no
C9 C10 C11 . . 121.4(3) no
C9 C10 C15 . . 120.6(3) no
C11 C10 C15 . . 118.0(3) no
C10 C11 C12 . . 121.0(3) no
C11 C12 C13 . . 119.6(3) no
O7 C13 C12 . . 115.5(3) no
O7 C13 C14 . . 124.4(3) no
C12 C13 C14 . . 120.2(3) no
C13 C14 C15 . . 119.3(3) no
C10 C15 C14 . . 122.0(3) no
O5 C17 N1 . . 127.0(3) no
C2 C3 H3 . . 119.00 no
C4 C3 H3 . . 119.00 no
C3 C4 H4 . . 120.00 no
C5 C4 H4 . . 120.00 no
C5 C6 H6 . . 120.00 no
C7 C6 H6 . . 120.00 no
C2 C7 H7 . . 119.00 no
C6 C7 H7 . . 119.00 no
O6 C8 H8A . . 109.00 no
O6 C8 H8B . . 110.00 no
O6 C8 H8C . . 109.00 no
H8A C8 H8B . . 109.00 no
H8A C8 H8C . . 109.00 no
H8B C8 H8C . . 109.00 no
C10 C11 H11 . . 120.00 no
C12 C11 H11 . . 119.00 no
C11 C12 H12 . . 120.00 no
C13 C12 H12 . . 120.00 no
C13 C14 H14 . . 120.00 no
C15 C14 H14 . . 120.00 no
C10 C15 H15 . . 119.00 no
C14 C15 H15 . . 119.00 no
O7 C16 H16A . . 109.00 no
O7 C16 H16B . . 109.00 no
O7 C16 H16C . . 109.00 no
H16A C16 H16B . . 109.00 no
H16A C16 H16C . . 109.00 no
H16B C16 H16C . . 110.00 no
O5 C17 H17 . . 117.00 no
N1 C17 H17 . . 116.00 no
N1 C18 H18A . . 109.00 no
N1 C18 H18B . . 109.00 no
N1 C18 H18C . . 109.00 no
H18A C18 H18B . . 110.00 no
H18A C18 H18C . . 110.00 no
H18B C18 H18C . . 110.00 no
N1 C19 H19A . . 110.00 no
N1 C19 H19B . . 110.00 no
N1 C19 H19C . . 109.00 no
H19A C19 H19B . . 109.00 no
H19A C19 H19C . . 109.00 no
H19B C19 H19C . . 109.00 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 O3 . 1.973(2) yes
Cu1 O4 . 1.951(2) yes
Cu1 O5 . 2.180(2) yes
Cu1 O1 3_665 1.967(2) yes
Cu1 O2 3_665 1.978(3) yes
O1 C9 . 1.262(4) no
O2 C1 . 1.263(4) no
O3 C1 . 1.262(4) no
O4 C9 . 1.262(4) no
O5 C17 . 1.230(4) no
O6 C5 . 1.425(5) no
O6 C8 . 1.368(6) no
O7 C13 . 1.362(5) no
O7 C16 . 1.430(5) no
N1 C17 . 1.316(4) no
N1 C18 . 1.437(6) no
N1 C19 . 1.454(5) no
C1 C2 . 1.501(5) no
C2 C3 . 1.382(6) no
C2 C7 . 1.366(5) no
C3 C4 . 1.370(6) no
C4 C5 . 1.341(5) no
C5 C6 . 1.344(7) no
C6 C7 . 1.408(6) no
C9 C10 . 1.487(5) no
C10 C11 . 1.384(5) no
C10 C15 . 1.389(4) no
C11 C12 . 1.371(5) no
C12 C13 . 1.396(5) no
C13 C14 . 1.371(5) no
C14 C15 . 1.366(5) no
C3 H3 . 0.9300 no
C4 H4 . 0.9300 no
C6 H6 . 0.9300 no
C7 H7 . 0.9300 no
C8 H8A . 0.9600 no
C8 H8B . 0.9600 no
C8 H8C . 0.9600 no
C11 H11 . 0.9300 no
C12 H12 . 0.9300 no
C14 H14 . 0.9300 no
C15 H15 . 0.9300 no
C16 H16A . 0.9600 no
C16 H16B . 0.9600 no
C16 H16C . 0.9600 no
C17 H17 . 0.9300 no
C18 H18A . 0.9600 no
C18 H18B . 0.9600 no
C18 H18C . 0.9600 no
C19 H19A . 0.9600 no
C19 H19B . 0.9600 no
C19 H19C . 0.9600 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cu1 O1 3.030(2) . no
Cu1 O2 3.084(2) . no
Cu1 O3 3.165(2) 3_665 no
Cu1 O4 3.203(2) 3_665 no
Cu1 H14 3.5800 1_556 no
Cu1 H18C 3.5900 4_554 no
O1 Cu1 3.030(2) . no
O1 O2 2.805(3) . no
O1 C1 3.403(4) . no
O1 C1 3.328(4) 3_665 no
O1 O3 2.766(3) 3_665 no
O1 O5 3.030(3) 3_665 no
O1 C17 3.054(4) 3_665 no
O2 O1 2.805(3) . no
O2 C9 3.295(4) 3_665 no
O2 Cu1 3.084(2) . no
O2 O4 2.752(3) 3_665 no
O2 O5 3.015(3) 3_665 no
O3 C14 3.378(4) 1_556 no
O3 C9 3.376(4) . no
O3 O5 3.156(3) . no
O3 O1 2.766(3) 3_665 no
O3 O4 2.749(3) . no
O3 Cu1 3.165(2) 3_665 no
O4 C1 3.419(4) . no
O4 O5 3.114(3) . no
O4 O2 2.752(3) 3_665 no
O4 Cu1 3.203(2) 3_665 no
O4 O3 2.749(3) . no
O5 C14 3.296(4) 1_556 no
O5 O2 3.015(3) 3_665 no
O5 O1 3.030(3) 3_665 no
O5 O4 3.114(3) . no
O5 O3 3.156(3) . no
O7 C4 3.244(5) 3_765 no
O1 H17 2.4100 3_665 no
O1 H15 2.4700 . no
O2 H19A 2.9200 2_655 no
O2 H7 2.5100 . no
O3 H3 2.5600 . no
O3 H14 2.5200 1_556 no
O4 H18C 2.7300 4_554 no
O4 H11 2.5100 . no
O5 H18B 2.3800 . no
O5 H16C 2.8600 1_556 no
O5 H19A 2.8700 4_554 no
O7 H4 2.4800 3_765 no
N1 H7 2.8000 2_645 no
C1 C9 3.572(5) 3_665 no
C4 O7 3.244(5) 3_765 no
C8 C9 3.495(6) 4_565 no
C8 C10 3.381(6) 4_565 no
C9 C8 3.495(6) 4_564 no
C9 C1 3.572(5) 3_665 no
C10 C8 3.381(6) 4_564 no
C10 C19 3.576(5) 1_554 no
C14 C17 3.249(5) 1_554 no
C14 O5 3.296(4) 1_554 no
C14 O3 3.378(4) 1_554 no
C15 C17 3.354(4) 1_554 no
C17 C14 3.249(5) 1_556 no
C17 C15 3.354(4) 1_556 no
C19 C10 3.576(5) 1_556 no
C1 H8B 2.8600 4_564 no
C2 H19B 3.0900 3_666 no
C3 H14 3.1000 1_556 no
C6 H8C 2.6600 . no
C6 H8B 2.8100 . no
C8 H16A 3.0000 2_754 no
C8 H6 2.5300 . no
C9 H8B 2.9100 4_564 no
C10 H19C 2.9400 1_554 no
C10 H8C 2.8700 4_564 no
C12 H18A 3.0700 1_554 no
C14 H16B 2.7400 . no
C14 H3 2.8700 1_554 no
C14 H16C 2.7600 . no
C16 H14 2.5200 . no
C17 H7 3.0600 2_645 no
C18 H19C 3.0300 4_554 no
C19 H7 2.7000 2_645 no
H3 O3 2.5600 . no
H3 C14 2.8700 1_556 no
H3 H14 2.2400 1_556 no
H4 O7 2.4800 3_765 no
H6 C8 2.5300 . no
H6 H8B 2.4300 . no
H6 H8C 2.2000 . no
H7 O2 2.5100 . no
H7 N1 2.8000 2_655 no
H7 C17 3.0600 2_655 no
H7 C19 2.7000 2_655 no
H7 H19A 2.3000 2_655 no
H8B C6 2.8100 . no
H8B H6 2.4300 . no
H8B C1 2.8600 4_565 no
H8B C9 2.9100 4_565 no
H8C C6 2.6600 . no
H8C H6 2.2000 . no
H8C H16A 2.4600 2_754 no
H8C C10 2.8700 4_565 no
H11 O4 2.5100 . no
H14 Cu1 3.5800 1_554 no
H14 O3 2.5200 1_554 no
H14 C3 3.1000 1_554 no
H14 C16 2.5200 . no
H14 H3 2.2400 1_554 no
H14 H16B 2.2700 . no
H14 H16C 2.3700 . no
H15 O1 2.4700 . no
H16A C8 3.0000 2_744 no
H16A H8C 2.4600 2_744 no
H16B C14 2.7400 . no
H16B H14 2.2700 . no
H16C O5 2.8600 1_554 no
H16C C14 2.7600 . no
H16C H14 2.3700 . no
H17 H19B 2.2200 . no
H17 O1 2.4100 3_665 no
H18A C12 3.0700 1_556 no
H18A H19C 2.5100 . no
H18B O5 2.3800 . no
H18C H19A 2.6000 . no
H18C Cu1 3.5900 4_555 no
H18C O4 2.7300 4_555 no
H19A H18C 2.6000 . no
H19A O2 2.9200 2_645 no
H19A H7 2.3000 2_645 no
H19A O5 2.8700 4_555 no
H19B H17 2.2200 . no
H19B C2 3.0900 3_666 no
H19C C10 2.9400 1_556 no
H19C H18A 2.5100 . no
H19C C18 3.0300 4_555 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
_geom_hbond_publ_flag
C4 H4 O7 3_765 0.9300 2.4800 3.244(5) 139.00 no
C14 H14 O3 1_554 0.9300 2.5200 3.378(4) 154.00 no
C17 H17 O1 3_665 0.9300 2.4100 3.054(4) 126.00 no
C18 H18B O5 . 0.9600 2.3800 2.798(4) 105.00 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O4 Cu1 O3 C1 . . . 89.3(3) no
O5 Cu1 O3 C1 . . . -173.1(3) no
O1 Cu1 O3 C1 3_665 . . -79.5(3) no
O3 Cu1 O4 C9 . . . -88.0(2) no
O5 Cu1 O4 C9 . . . 173.3(2) no
O2 Cu1 O4 C9 3_665 . . 80.6(2) no
O3 Cu1 O5 C17 . . . 86.5(2) no
O4 Cu1 O5 C17 . . . 176.6(2) no
O1 Cu1 O5 C17 3_665 . . -3.3(2) no
O2 Cu1 O5 C17 3_665 . . -94.1(2) no
O3 Cu1 O1 C9 . 3_665 3_665 85.9(3) no
O5 Cu1 O1 C9 . 3_665 3_665 -175.3(3) no
O4 Cu1 O2 C1 . 3_665 3_665 -89.8(3) no
O5 Cu1 O2 C1 . 3_665 3_665 172.6(3) no
Cu1 O1 C9 O4 3_665 . . -1.6(5) no
Cu1 O1 C9 C10 3_665 . . 177.4(2) no
Cu1 O2 C1 O3 3_665 . . -1.7(5) no
Cu1 O2 C1 C2 3_665 . . 179.1(2) no
Cu1 O3 C1 O2 . . . -0.6(5) no
Cu1 O3 C1 C2 . . . 178.6(2) no
Cu1 O4 C9 O1 . . . 2.9(5) no
Cu1 O4 C9 C10 . . . -176.1(2) no
Cu1 O5 C17 N1 . . . 179.6(3) no
C8 O6 C5 C4 . . . -172.9(4) no
C8 O6 C5 C6 . . . 6.1(7) no
C16 O7 C13 C12 . . . 173.5(4) no
C16 O7 C13 C14 . . . -5.3(6) no
C18 N1 C17 O5 . . . 1.2(6) no
C19 N1 C17 O5 . . . 178.1(3) no
O2 C1 C2 C3 . . . -170.9(4) no
O2 C1 C2 C7 . . . 9.5(6) no
O3 C1 C2 C3 . . . 9.8(6) no
O3 C1 C2 C7 . . . -169.8(4) no
C1 C2 C3 C4 . . . -179.7(4) no
C7 C2 C3 C4 . . . 0.0(7) no
C1 C2 C7 C6 . . . 178.2(4) no
C3 C2 C7 C6 . . . -1.5(7) no
C2 C3 C4 C5 . . . 0.6(7) no
C3 C4 C5 O6 . . . 179.4(4) no
C3 C4 C5 C6 . . . 0.4(7) no
O6 C5 C6 C7 . . . 179.2(4) no
C4 C5 C6 C7 . . . -1.9(7) no
C5 C6 C7 C2 . . . 2.5(7) no
O1 C9 C10 C11 . . . 172.9(3) no
O1 C9 C10 C15 . . . -9.1(5) no
O4 C9 C10 C11 . . . -8.0(5) no
O4 C9 C10 C15 . . . 170.0(3) no
C9 C10 C11 C12 . . . 178.2(3) no
C15 C10 C11 C12 . . . 0.2(5) no
C9 C10 C15 C14 . . . -177.0(3) no
C11 C10 C15 C14 . . . 1.0(5) no
C10 C11 C12 C13 . . . -1.6(5) no
C11 C12 C13 O7 . . . -177.0(3) no
C11 C12 C13 C14 . . . 1.9(5) no
O7 C13 C14 C15 . . . 178.1(3) no
C12 C13 C14 C15 . . . -0.7(5) no
C13 C14 C15 C10 . . . -0.7(5) no
