#------------------------------------------------------------------------------
#$Date: 2024-05-23 04:50:14 +0300 (Thu, 23 May 2024) $
#$Revision: 292001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312509.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_2312509
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Commons, Christopher J.'
'Hudson, Timothy A.'
'Sanchez-Arlt, Robin'
_publ_section_title
;
 Supramolecular hydrogen-bonded networks formed from copper(II)
 carboxylate dimers.
;
_journal_coeditor_code           JX3083
_journal_issue                   6
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624004534
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cu2 (C7 H5 O3)4 (C4 H8 O2)2], 4C4 H8 O2'
_chemical_formula_moiety         'C36 H36 Cu2 O16, 4(C4 H8 O2)'
_chemical_formula_sum            'C52 H68 Cu2 O24'
_chemical_formula_weight         1204.14
_chemical_name_systematic
;
Tetrakis(μ-4-hydroxybenzoato)bis[(dioxane)copper(II)] dioxane tetrasolvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.7701(8)
_cell_length_b                   21.2278(4)
_cell_length_c                   9.38880(10)
_cell_measurement_reflns_used    4835
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.7320
_cell_measurement_theta_min      5.1950
_cell_volume                     5534.7(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18728
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.921
_diffrn_reflns_theta_min         2.620
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5586
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0975P)²+4.3605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                4112
_reflns_number_total             5586
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jx3083.cif
_cod_data_source_block           compound_1
_cod_database_code               2312509
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.801
_shelx_estimated_absorpt_t_max   0.922
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.50401(2) 0.45526(2) 0.59237(5) 0.0458(2) Uani d 1 . .
O O7 0.50598(10) 0.37930(11) 0.7532(2) 0.0490(6) Uani d 1 . .
O O4 0.54939(10) 0.41558(10) 0.4607(2) 0.0505(6) Uani d 1 . .
O O5 0.54229(10) 0.49330(10) 0.2997(2) 0.0518(6) Uani d 1 . .
O O6 0.66319(11) 0.29296(12) -0.0478(3) 0.0599(7) Uani d 1 . .
H H6 0.668464 0.312064 -0.124535 0.090 Uiso calc 1 . .
O O2 0.54782(10) 0.58260(11) 0.5194(2) 0.0529(6) Uani d 1 . .
O O8 0.47914(12) 0.27813(11) 0.9315(3) 0.0571(7) Uani d 1 . .
O O3 0.67261(11) 0.71553(12) 0.9950(3) 0.0608(7) Uani d 1 . .
H H3 0.673537 0.752619 0.963883 0.091 Uiso calc 1 . .
O O9 0.68611(11) 0.83420(12) 0.8980(3) 0.0612(7) Uani d 1 . .
O O1 0.55547(11) 0.50408(11) 0.6795(2) 0.0543(7) Uani d 1 . .
O O11 0.69134(11) 0.34846(14) -0.2826(3) 0.0616(7) Uani d 1 . .
O O12 0.72613(16) 0.43718(16) -0.4748(4) 0.0933(12) Uani d 1 . .
C C9 0.58665(14) 0.40313(15) 0.2377(3) 0.0441(8) Uani d 1 . .
C C10 0.60184(14) 0.34260(15) 0.2709(3) 0.0446(8) Uani d 1 . .
H H10 0.594393 0.325537 0.361853 0.054 Uiso calc 1 . .
C C2 0.59535(15) 0.59955(16) 0.7219(3) 0.0507(9) Uani d 1 . .
C C1 0.56448(15) 0.55920(16) 0.6338(4) 0.0496(9) Uani d 1 . .
C C16 0.48813(16) 0.33951(16) 0.9880(3) 0.0515(9) Uani d 1 . .
H H16A 0.522070 0.342274 1.019622 0.062 Uiso calc 1 . .
H H16B 0.467273 0.346584 1.072004 0.062 Uiso calc 1 . .
C C14 0.59734(15) 0.42700(16) 0.1026(3) 0.0499(9) Uani d 1 . .
H H14 0.587022 0.468190 0.077453 0.060 Uiso calc 1 . .
C C3 0.61863(15) 0.57564(17) 0.8414(4) 0.0535(9) Uani d 1 . .
H H3A 0.616246 0.531981 0.862540 0.064 Uiso calc 1 . .
C C8 0.55766(14) 0.44018(16) 0.3394(3) 0.0464(8) Uani d 1 . .
C C13 0.62292(15) 0.39108(17) 0.0049(4) 0.0547(9) Uani d 1 . .
H H13 0.630185 0.407712 -0.086565 0.066 Uiso calc 1 . .
C C12 0.63782(14) 0.33080(16) 0.0413(4) 0.0474(8) Uani d 1 . .
C C4 0.64526(16) 0.61450(17) 0.9303(4) 0.0548(9) Uani d 1 . .
H H4 0.661817 0.597262 1.009843 0.066 Uiso calc 1 . .
C C11 0.62742(14) 0.30678(16) 0.1752(3) 0.0477(8) Uani d 1 . .
H H11 0.637937 0.265716 0.200681 0.057 Uiso calc 1 . .
C C7 0.59887(17) 0.66394(17) 0.6935(4) 0.0581(10) Uani d 1 . .
H H7 0.583379 0.680893 0.611805 0.070 Uiso calc 1 . .
O O10 0.7010(2) 0.9435(2) 0.7379(7) 0.144(3) Uani d 1 . .
C C18 0.49903(16) 0.31738(16) 0.6977(4) 0.0525(9) Uani d 1 . .
H H18A 0.521433 0.310258 0.617282 0.063 Uiso calc 1 . .
H H18B 0.465720 0.313232 0.661358 0.063 Uiso calc 1 . .
C C15 0.47853(16) 0.38964(16) 0.8791(3) 0.0517(9) Uani d 1 . .
H H15A 0.443826 0.389838 0.854902 0.062 Uiso calc 1 . .
H H15B 0.486774 0.431350 0.919453 0.062 Uiso calc 1 . .
C C5 0.64764(16) 0.67873(17) 0.9027(4) 0.0548(9) Uani d 1 . .
C C17 0.50779(16) 0.26872(17) 0.8114(4) 0.0568(10) Uani d 1 . .
H H17A 0.501140 0.226371 0.771792 0.068 Uiso calc 1 . .
H H17B 0.542108 0.270035 0.839761 0.068 Uiso calc 1 . .
C C6 0.62463(17) 0.70335(17) 0.7826(4) 0.0600(11) Uani d 1 . .
H H6A 0.626689 0.747099 0.762227 0.072 Uiso calc 1 . .
C C19 0.64733(17) 0.8696(2) 0.8392(4) 0.0654(11) Uani d 1 . .
H H19A 0.619030 0.866925 0.903022 0.078 Uiso calc 1 . .
H H19B 0.638175 0.851694 0.745667 0.078 Uiso calc 1 . .
C C22 0.72803(17) 0.8409(3) 0.8115(6) 0.0833(15) Uani d 1 . .
H H22A 0.721990 0.822756 0.716070 0.100 Uiso calc 1 . .
H H22B 0.755268 0.817883 0.855291 0.100 Uiso calc 1 . .
C C23 0.74174(18) 0.3544(2) -0.3066(6) 0.0742(12) Uani d 1 . .
H H23A 0.751884 0.325377 -0.383462 0.089 Uiso calc 1 . .
H H23B 0.759605 0.343188 -0.218927 0.089 Uiso calc 1 . .
C C26 0.6644(2) 0.3658(2) -0.4058(5) 0.0791(14) Uani d 1 . .
H H26A 0.629503 0.361967 -0.385441 0.095 Uiso calc 1 . .
H H26B 0.672262 0.336957 -0.485339 0.095 Uiso calc 1 . .
C C24 0.7528(2) 0.4210(2) -0.3480(6) 0.0830(14) Uani d 1 . .
H H24A 0.743885 0.449817 -0.269421 0.100 Uiso calc 1 . .
H H24B 0.787774 0.425563 -0.366055 0.100 Uiso calc 1 . .
C C25 0.6757(2) 0.4309(3) -0.4466(7) 0.0988(19) Uani d 1 . .
H H25A 0.657138 0.442523 -0.532673 0.119 Uiso calc 1 . .
H H25B 0.666371 0.459876 -0.368743 0.119 Uiso calc 1 . .
C C20 0.6614(3) 0.9360(2) 0.8214(8) 0.129(3) Uani d 1 . .
H H20A 0.634225 0.959429 0.778626 0.155 Uiso calc 1 . .
H H20B 0.667934 0.954400 0.916282 0.155 Uiso calc 1 . .
C C21 0.7406(2) 0.9099(3) 0.7976(9) 0.138(3) Uani d 1 . .
H H21A 0.748471 0.927386 0.892523 0.166 Uiso calc 1 . .
H H21B 0.769217 0.914722 0.735716 0.166 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O7 Cu1 Cu1 . 5_666 176.39(8) ?
O4 Cu1 Cu1 . 5_666 87.01(7) ?
O4 Cu1 O7 . . 95.85(9) ?
O4 Cu1 O5 . 5_666 170.18(9) ?
O5 Cu1 Cu1 5_666 5_666 83.17(7) ?
O5 Cu1 O7 5_666 . 93.97(9) ?
O2 Cu1 Cu1 5_666 5_666 83.00(7) ?
O2 Cu1 O7 5_666 . 94.89(10) ?
O2 Cu1 O4 5_666 . 87.58(11) ?
O2 Cu1 O5 5_666 5_666 91.34(12) ?
O1 Cu1 Cu1 . 5_666 87.37(7) ?
O1 Cu1 O7 . . 94.76(10) ?
O1 Cu1 O4 . . 91.26(12) ?
O1 Cu1 O5 . 5_666 88.16(12) ?
O1 Cu1 O2 . 5_666 170.35(10) ?
C18 O7 Cu1 . . 114.77(19) ?
C15 O7 Cu1 . . 116.20(19) ?
C15 O7 C18 . . 111.9(3) ?
C8 O4 Cu1 . . 120.3(2) ?
C8 O5 Cu1 . 5_666 124.4(2) ?
C12 O6 H6 . . 109.5 ?
C1 O2 Cu1 . 5_666 124.2(2) ?
C17 O8 C16 . . 109.3(3) ?
C5 O3 H3 . . 109.5 ?
C19 O9 C22 . . 110.1(3) ?
C1 O1 Cu1 . . 119.5(3) ?
C23 O11 C26 . . 111.4(3) ?
C25 O12 C24 . . 109.1(4) ?
C10 C9 C14 . . 118.4(3) ?
C10 C9 C8 . . 120.9(3) ?
C14 C9 C8 . . 120.7(3) ?
C9 C10 H10 . . 119.3 ?
C11 C10 C9 . . 121.4(3) ?
C11 C10 H10 . . 119.3 ?
C3 C2 C1 . . 120.9(3) ?
C3 C2 C7 . . 118.6(4) ?
C7 C2 C1 . . 120.3(3) ?
O2 C1 O1 . . 125.0(4) ?
O2 C1 C2 . . 117.5(3) ?
O1 C1 C2 . . 117.5(3) ?
O8 C16 H16A . . 109.4 ?
O8 C16 H16B . . 109.4 ?
O8 C16 C15 . . 111.3(3) ?
H16A C16 H16B . . 108.0 ?
C15 C16 H16A . . 109.4 ?
C15 C16 H16B . . 109.4 ?
C9 C14 H14 . . 119.7 ?
C13 C14 C9 . . 120.6(3) ?
C13 C14 H14 . . 119.7 ?
C2 C3 H3A . . 119.5 ?
C4 C3 C2 . . 121.1(3) ?
C4 C3 H3A . . 119.5 ?
O4 C8 C9 . . 117.3(3) ?
O5 C8 O4 . . 124.7(3) ?
O5 C8 C9 . . 118.0(3) ?
C14 C13 H13 . . 120.1 ?
C12 C13 C14 . . 119.8(3) ?
C12 C13 H13 . . 120.1 ?
O6 C12 C13 . . 123.3(3) ?
O6 C12 C11 . . 116.7(3) ?
C11 C12 C13 . . 120.0(3) ?
C3 C4 H4 . . 120.1 ?
C3 C4 C5 . . 119.8(4) ?
C5 C4 H4 . . 120.1 ?
C10 C11 C12 . . 119.8(3) ?
C10 C11 H11 . . 120.1 ?
C12 C11 H11 . . 120.1 ?
C2 C7 H7 . . 119.6 ?
C6 C7 C2 . . 120.8(4) ?
C6 C7 H7 . . 119.6 ?
C20 O10 C21 . . 109.8(5) ?
O7 C18 H18A . . 109.5 ?
O7 C18 H18B . . 109.5 ?
O7 C18 C17 . . 110.6(3) ?
H18A C18 H18B . . 108.1 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
O7 C15 C16 . . 111.2(3) ?
O7 C15 H15A . . 109.4 ?
O7 C15 H15B . . 109.4 ?
C16 C15 H15A . . 109.4 ?
C16 C15 H15B . . 109.4 ?
H15A C15 H15B . . 108.0 ?
O3 C5 C4 . . 118.0(4) ?
O3 C5 C6 . . 122.2(3) ?
C4 C5 C6 . . 119.7(4) ?
O8 C17 C18 . . 112.5(3) ?
O8 C17 H17A . . 109.1 ?
O8 C17 H17B . . 109.1 ?
C18 C17 H17A . . 109.1 ?
C18 C17 H17B . . 109.1 ?
H17A C17 H17B . . 107.8 ?
C7 C6 C5 . . 119.9(3) ?
C7 C6 H6A . . 120.0 ?
C5 C6 H6A . . 120.0 ?
O9 C19 H19A . . 109.6 ?
O9 C19 H19B . . 109.6 ?
O9 C19 C20 . . 110.4(5) ?
H19A C19 H19B . . 108.1 ?
C20 C19 H19A . . 109.6 ?
C20 C19 H19B . . 109.6 ?
O9 C22 H22A . . 109.8 ?
O9 C22 H22B . . 109.8 ?
O9 C22 C21 . . 109.6(5) ?
H22A C22 H22B . . 108.2 ?
C21 C22 H22A . . 109.8 ?
C21 C22 H22B . . 109.8 ?
O11 C23 H23A . . 109.9 ?
O11 C23 H23B . . 109.9 ?
O11 C23 C24 . . 109.1(4) ?
H23A C23 H23B . . 108.3 ?
C24 C23 H23A . . 109.9 ?
C24 C23 H23B . . 109.9 ?
O11 C26 H26A . . 109.7 ?
O11 C26 H26B . . 109.7 ?
O11 C26 C25 . . 110.0(4) ?
H26A C26 H26B . . 108.2 ?
C25 C26 H26A . . 109.7 ?
C25 C26 H26B . . 109.7 ?
O12 C24 C23 . . 109.5(4) ?
O12 C24 H24A . . 109.8 ?
O12 C24 H24B . . 109.8 ?
C23 C24 H24A . . 109.8 ?
C23 C24 H24B . . 109.8 ?
H24A C24 H24B . . 108.2 ?
O12 C25 C26 . . 110.2(5) ?
O12 C25 H25A . . 109.6 ?
O12 C25 H25B . . 109.6 ?
C26 C25 H25A . . 109.6 ?
C26 C25 H25B . . 109.6 ?
H25A C25 H25B . . 108.1 ?
O10 C20 C19 . . 113.1(6) ?
O10 C20 H20A . . 109.0 ?
O10 C20 H20B . . 109.0 ?
C19 C20 H20A . . 109.0 ?
C19 C20 H20B . . 109.0 ?
H20A C20 H20B . . 107.8 ?
O10 C21 C22 . . 109.9(4) ?
O10 C21 H21A . . 109.7 ?
O10 C21 H21B . . 109.7 ?
C22 C21 H21A . . 109.7 ?
C22 C21 H21B . . 109.7 ?
H21A C21 H21B . . 108.2 ?
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 Cu1 5_666 2.5818(9) ?
Cu1 O7 . 2.210(2) ?
Cu1 O4 . 1.956(2) ?
Cu1 O5 5_666 1.968(2) ?
Cu1 O2 5_666 1.954(3) ?
Cu1 O1 . 1.946(3) ?
O7 C18 . 1.427(4) ?
O7 C15 . 1.423(4) ?
O4 C8 . 1.273(4) ?
O5 C8 . 1.262(4) ?
O6 H6 . 0.8400 ?
O6 C12 . 1.357(4) ?
O2 C1 . 1.270(4) ?
O8 C16 . 1.429(4) ?
O8 C17 . 1.395(4) ?
O3 H3 . 0.8400 ?
O3 C5 . 1.357(5) ?
O9 C19 . 1.425(5) ?
O9 C22 . 1.426(5) ?
O1 C1 . 1.271(4) ?
O11 C23 . 1.423(5) ?
O11 C26 . 1.426(5) ?
O12 C24 . 1.445(6) ?
O12 C25 . 1.431(7) ?
C9 C10 . 1.388(5) ?
C9 C14 . 1.397(4) ?
C9 C8 . 1.476(5) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.375(5) ?
C2 C1 . 1.467(5) ?
C2 C3 . 1.391(5) ?
C2 C7 . 1.396(5) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C16 C15 . 1.500(5) ?
C14 H14 . 0.9500 ?
C14 C13 . 1.389(5) ?
C3 H3A . 0.9500 ?
C3 C4 . 1.387(6) ?
C13 H13 . 0.9500 ?
C13 C12 . 1.388(5) ?
C12 C11 . 1.387(5) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.389(5) ?
C11 H11 . 0.9500 ?
C7 H7 . 0.9500 ?
C7 C6 . 1.383(6) ?
O10 C20 . 1.359(10) ?
O10 C21 . 1.424(7) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C18 C17 . 1.505(5) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C5 C6 . 1.397(6) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C6 H6A . 0.9500 ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C19 C20 . 1.471(8) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C22 C21 . 1.511(8) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C23 C24 . 1.498(7) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C26 C25 . 1.469(7) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cu1 O7 C18 C17 . . . . 172.2(3) ?
Cu1 O7 C15 C16 . . . . -172.0(3) ?
Cu1 O4 C8 O5 . . . . 7.6(5) ?
Cu1 O4 C8 C9 . . . . -171.3(3) ?
Cu1 O5 C8 O4 5_666 . . . -7.7(6) ?
Cu1 O5 C8 C9 5_666 . . . 171.2(2) ?
Cu1 O2 C1 O1 5_666 . . . 11.5(5) ?
Cu1 O2 C1 C2 5_666 . . . -166.6(2) ?
Cu1 O1 C1 O2 . . . . -11.9(5) ?
Cu1 O1 C1 C2 . . . . 166.2(2) ?
O7 C18 C17 O8 . . . . 55.9(5) ?
O6 C12 C11 C10 . . . . 180.0(4) ?
O8 C16 C15 O7 . . . . -56.0(5) ?
O3 C5 C6 C7 . . . . -178.8(4) ?
O9 C19 C20 O10 . . . . 57.5(6) ?
O9 C22 C21 O10 . . . . -58.0(8) ?
O11 C23 C24 O12 . . . . -58.8(6) ?
O11 C26 C25 O12 . . . . 58.7(6) ?
C9 C10 C11 C12 . . . . -1.1(6) ?
C9 C14 C13 C12 . . . . 0.3(6) ?
C10 C9 C14 C13 . . . . -0.6(6) ?
C10 C9 C8 O4 . . . . 3.5(6) ?
C10 C9 C8 O5 . . . . -175.5(4) ?
C2 C3 C4 C5 . . . . 2.0(6) ?
C2 C7 C6 C5 . . . . 0.2(6) ?
C1 C2 C3 C4 . . . . -175.7(3) ?
C1 C2 C7 C6 . . . . 174.6(4) ?
C16 O8 C17 C18 . . . . -58.0(4) ?
C14 C9 C10 C11 . . . . 0.9(6) ?
C14 C9 C8 O4 . . . . -179.8(4) ?
C14 C9 C8 O5 . . . . 1.2(6) ?
C14 C13 C12 O6 . . . . -179.5(4) ?
C14 C13 C12 C11 . . . . -0.4(6) ?
C3 C2 C1 O2 . . . . -173.9(3) ?
C3 C2 C1 O1 . . . . 7.9(5) ?
C3 C2 C7 C6 . . . . -0.5(6) ?
C3 C4 C5 O3 . . . . 177.7(3) ?
C3 C4 C5 C6 . . . . -2.3(6) ?
C8 C9 C10 C11 . . . . 177.7(4) ?
C8 C9 C14 C13 . . . . -177.3(4) ?
C13 C12 C11 C10 . . . . 0.8(6) ?
C4 C5 C6 C7 . . . . 1.3(6) ?
C7 C2 C1 O2 . . . . 11.1(5) ?
C7 C2 C1 O1 . . . . -167.1(3) ?
C7 C2 C3 C4 . . . . -0.6(6) ?
C18 O7 C15 C16 . . . . 53.5(4) ?
C15 O7 C18 C17 . . . . -52.7(4) ?
C17 O8 C16 C15 . . . . 57.8(4) ?
C19 O9 C22 C21 . . . . 56.7(5) ?
C22 O9 C19 C20 . . . . -55.6(6) ?
C23 O11 C26 C25 . . . . -58.2(6) ?
C26 O11 C23 C24 . . . . 58.1(5) ?
C24 O12 C25 C26 . . . . -60.1(6) ?
C25 O12 C24 C23 . . . . 60.0(6) ?
C20 O10 C21 C22 . . . . 58.2(8) ?
C21 O10 C20 C19 . . . . -58.5(7) ?
