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#$Date: 2021-08-26 11:07:41 +0300 (Thu, 26 Aug 2021) $
#$Revision: 268242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564413.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_1564413
loop_
_publ_author_name
'Puchoňová, Miroslava'
'Maroszová, Jaroslava'
'Vasková, Zuzana'
'Mazúr, Milan'
'Valigura, Dušan'
'Koman, Marian'
'Moncol, Jan'
_publ_section_title
;
 One dimensional carboxylatocopper(II) coordination polymers with
 4-pyridylmethanol
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119763
_journal_paper_doi               10.1016/j.ica.2020.119763
_journal_volume                  510
_journal_year                    2020
_chemical_formula_moiety         'C28 H28 Cu N2 O8'
_chemical_formula_sum            'C28 H28 Cu N2 O8'
_chemical_formula_weight         584.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 108.399(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5264(3)
_cell_length_b                   12.8131(2)
_cell_length_c                   14.7375(4)
_cell_measurement_reflns_used    38872
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.80
_cell_measurement_theta_min      3.21
_cell_volume                     2602.84(10)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip n/a (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42002
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.348
_diffrn_reflns_theta_min         3.206
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek,
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0273
_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)+(0.0363P)²+1.4847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0728
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4291
_reflns_number_total             4992
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           1
_cod_database_code               1564413
_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_max   0.922
_shelx_estimated_absorpt_t_min   0.595
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6A), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5), O6(H6)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.52641(2) 0.29403(2) 0.48336(2) 0.01249(8) Uani 1 1 d . . . . .
O1 O 0.40425(8) 0.21852(9) 0.45268(8) 0.0134(2) Uani 1 1 d . . . . .
O2 O 0.36655(8) 0.32920(9) 0.55163(8) 0.0199(3) Uani 1 1 d . . . . .
O3 O 0.63949(8) 0.38348(9) 0.52462(8) 0.0166(2) Uani 1 1 d . . . . .
O4 O 0.74129(9) 0.29590(10) 0.46552(9) 0.0266(3) Uani 1 1 d . . . . .
O5 O 0.69155(9) -0.12453(9) 0.79613(8) 0.0194(3) Uani 1 1 d . . . . .
H5 H 0.670396 -0.142317 0.840720 0.029 Uiso 1 1 calc R U . . .
O6 O 0.40453(8) 0.67242(9) 0.12312(8) 0.0187(3) Uani 1 1 d . . . . .
H6 H 0.360700 0.717051 0.101551 0.028 Uiso 1 1 calc R U . . .
O7 O -0.01852(9) 0.05359(13) 0.38563(11) 0.0387(4) Uani 1 1 d . . . . .
O8 O 1.03102(9) 0.62936(10) 0.71907(9) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.58740(9) 0.19937(10) 0.59595(9) 0.0129(3) Uani 1 1 d . . . . .
N2 N 0.46938(9) 0.38561(10) 0.36840(9) 0.0130(3) Uani 1 1 d . . . . .
C1 C 0.34509(11) 0.25610(12) 0.49315(11) 0.0131(3) Uani 1 1 d . . . . .
C2 C 0.24724(11) 0.20560(13) 0.46620(11) 0.0135(3) Uani 1 1 d . . . . .
C3 C 0.17388(12) 0.24352(14) 0.49881(12) 0.0185(3) Uani 1 1 d . . . . .
H3 H 0.185619 0.303193 0.539116 0.022 Uiso 1 1 calc R U . . .
C4 C 0.08350(12) 0.19553(14) 0.47340(12) 0.0214(4) Uani 1 1 d . . . . .
H4 H 0.033693 0.222417 0.495831 0.026 Uiso 1 1 calc R U . . .
C5 C 0.06662(12) 0.10787(15) 0.41492(13) 0.0240(4) Uani 1 1 d . . . . .
C6 C 0.13954(13) 0.06914(16) 0.38211(14) 0.0296(4) Uani 1 1 d . . . . .
H6A H 0.128230 0.008886 0.342551 0.035 Uiso 1 1 calc R U . . .
C7 C 0.22818(12) 0.11821(14) 0.40700(13) 0.0220(4) Uani 1 1 d . . . . .
H7 H 0.277395 0.091994 0.383359 0.026 Uiso 1 1 calc R U . . .
C8 C -0.10069(14) 0.0982(2) 0.40422(18) 0.0491(7) Uani 1 1 d . . . . .
H8A H -0.158616 0.057006 0.372002 0.074 Uiso 1 1 calc R U . . .
H8B H -0.109843 0.170060 0.380156 0.074 Uiso 1 1 calc R U . . .
H8C H -0.090093 0.098354 0.473270 0.074 Uiso 1 1 calc R U . . .
C9 C 0.72300(12) 0.36605(13) 0.51568(11) 0.0163(3) Uani 1 1 d . . . . .
C10 C 0.80260(11) 0.43723(13) 0.57115(11) 0.0144(3) Uani 1 1 d . . . . .
C11 C 0.78769(11) 0.51163(13) 0.63352(11) 0.0169(3) Uani 1 1 d . . . . .
H11 H 0.725375 0.517671 0.641159 0.020 Uiso 1 1 calc R U . . .
C12 C 0.86164(12) 0.57740(14) 0.68498(12) 0.0191(4) Uani 1 1 d . . . . .
H12 H 0.850316 0.627616 0.727679 0.023 Uiso 1 1 calc R U . . .
C13 C 0.95244(12) 0.56872(13) 0.67314(12) 0.0183(4) Uani 1 1 d . . . . .
C14 C 0.96850(12) 0.49514(14) 0.61031(12) 0.0207(4) Uani 1 1 d . . . . .
H14 H 1.030578 0.489833 0.602000 0.025 Uiso 1 1 calc R U . . .
C15 C 0.89445(12) 0.42997(14) 0.56015(12) 0.0185(3) Uani 1 1 d . . . . .
H15 H 0.905969 0.379609 0.517667 0.022 Uiso 1 1 calc R U . . .
C16 C 1.01957(15) 0.70390(16) 0.78692(15) 0.0338(5) Uani 1 1 d . . . . .
H16A H 0.969389 0.754502 0.754461 0.051 Uiso 1 1 calc R U . . .
H16B H 1.081131 0.740401 0.816036 0.051 Uiso 1 1 calc R U . . .
H16C H 1.000324 0.667883 0.836770 0.051 Uiso 1 1 calc R U . . .
C17 C 0.55706(11) 0.09984(12) 0.59168(11) 0.0134(3) Uani 1 1 d . . . . .
H17 H 0.503211 0.079440 0.538813 0.016 Uiso 1 1 calc R U . . .
C18 C 0.59987(11) 0.02557(13) 0.65992(11) 0.0138(3) Uani 1 1 d . . . . .
H18 H 0.575889 -0.043931 0.653592 0.017 Uiso 1 1 calc R U . . .
C19 C 0.67855(11) 0.05402(13) 0.73797(11) 0.0153(3) Uani 1 1 d . . . . .
C20 C 0.70952(12) 0.15719(14) 0.74337(12) 0.0188(4) Uani 1 1 d . . . . .
H20 H 0.762753 0.179641 0.795924 0.023 Uiso 1 1 calc R U . . .
C21 C 0.66298(12) 0.22695(13) 0.67243(11) 0.0170(3) Uani 1 1 d . . . . .
H21 H 0.685019 0.297175 0.677648 0.020 Uiso 1 1 calc R U . . .
C22 C 0.73042(13) -0.02356(14) 0.81348(12) 0.0233(4) Uani 1 1 d . . . . .
H22A H 0.799625 -0.026011 0.817152 0.028 Uiso 1 1 calc R U . . .
H22B H 0.727261 0.000613 0.876236 0.028 Uiso 1 1 calc R U . . .
C23 C 0.49487(11) 0.48661(13) 0.36762(11) 0.0135(3) Uani 1 1 d . . . . .
H23 H 0.538712 0.515497 0.424195 0.016 Uiso 1 1 calc R U . . .
C24 C 0.46014(11) 0.55029(13) 0.28819(11) 0.0142(3) Uani 1 1 d . . . . .
H24 H 0.479446 0.621366 0.290946 0.017 Uiso 1 1 calc R U . . .
C25 C 0.39682(11) 0.50926(13) 0.20450(11) 0.0142(3) Uani 1 1 d . . . . .
C26 C 0.36892(12) 0.40518(13) 0.20600(11) 0.0161(3) Uani 1 1 d . . . . .
H26 H 0.324430 0.374888 0.150565 0.019 Uiso 1 1 calc R U . . .
C27 C 0.40580(11) 0.34617(13) 0.28781(11) 0.0151(3) Uani 1 1 d . . . . .
H27 H 0.385836 0.275527 0.287472 0.018 Uiso 1 1 calc R U . . .
C28 C 0.36284(12) 0.57168(13) 0.11296(12) 0.0180(3) Uani 1 1 d . . . . .
H28A H 0.379913 0.533695 0.061997 0.022 Uiso 1 1 calc R U . . .
H28B H 0.291316 0.578282 0.092947 0.022 Uiso 1 1 calc R U . . .
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'
N N 0.0311 0.0180 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 O2 51.24(4) . .
O1 Cu1 O6 93.35(4) . 2_645
O1 Cu1 N1 91.36(5) . .
O1 Cu1 N2 89.50(5) . .
O3 Cu1 O1 171.31(5) . .
O3 Cu1 O2 120.11(4) . .
O3 Cu1 O6 95.32(4) . 2_645
O3 Cu1 N1 89.36(5) . .
O3 Cu1 N2 90.13(5) . .
O6 Cu1 O2 144.55(4) 2_645 .
N1 Cu1 O2 90.00(4) . .
N1 Cu1 O6 89.04(5) . 2_645
N2 Cu1 O2 92.31(4) . .
N2 Cu1 O6 88.64(5) . 2_645
N2 Cu1 N1 177.57(5) . .
C1 O1 Cu1 113.62(10) . .
C1 O2 Cu1 71.92(9) . .
C9 O3 Cu1 126.99(11) . .
C22 O5 H5 109.5 . .
C28 O6 H6 109.5 . .
C5 O7 C8 117.69(16) . .
C13 O8 C16 117.49(14) . .
C17 N1 Cu1 118.61(10) . .
C17 N1 C21 117.13(14) . .
C21 N1 Cu1 124.01(11) . .
C23 N2 Cu1 121.75(11) . .
C23 N2 C27 117.72(14) . .
C27 N2 Cu1 120.50(11) . .
O1 C1 C2 115.67(14) . .
O2 C1 O1 123.08(14) . .
O2 C1 C2 121.24(14) . .
C3 C2 C1 121.69(15) . .
C3 C2 C7 118.43(15) . .
C7 C2 C1 119.88(14) . .
C2 C3 H3 119.5 . .
C2 C3 C4 121.00(16) . .
C4 C3 H3 119.5 . .
C3 C4 H4 120.3 . .
C5 C4 C3 119.44(16) . .
C5 C4 H4 120.3 . .
O7 C5 C4 124.96(16) . .
O7 C5 C6 115.01(16) . .
C6 C5 C4 120.03(16) . .
C5 C6 H6A 120.1 . .
C7 C6 C5 119.82(17) . .
C7 C6 H6A 120.1 . .
C2 C7 H7 119.4 . .
C6 C7 C2 121.27(16) . .
C6 C7 H7 119.4 . .
O7 C8 H8A 109.5 . .
O7 C8 H8B 109.5 . .
O7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O3 C9 C10 115.54(15) . .
O4 C9 O3 125.02(15) . .
O4 C9 C10 119.44(15) . .
C11 C10 C9 121.68(14) . .
C11 C10 C15 118.48(15) . .
C15 C10 C9 119.83(15) . .
C10 C11 H11 119.2 . .
C12 C11 C10 121.57(15) . .
C12 C11 H11 119.2 . .
C11 C12 H12 120.5 . .
C11 C12 C13 119.01(16) . .
C13 C12 H12 120.5 . .
O8 C13 C12 124.67(16) . .
O8 C13 C14 115.12(15) . .
C12 C13 C14 120.21(15) . .
C13 C14 H14 120.0 . .
C15 C14 C13 120.07(16) . .
C15 C14 H14 120.0 . .
C10 C15 H15 119.7 . .
C14 C15 C10 120.65(16) . .
C14 C15 H15 119.7 . .
O8 C16 H16A 109.5 . .
O8 C16 H16B 109.5 . .
O8 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N1 C17 H17 118.2 . .
N1 C17 C18 123.63(15) . .
C18 C17 H17 118.2 . .
C17 C18 H18 120.5 . .
C17 C18 C19 119.03(15) . .
C19 C18 H18 120.5 . .
C18 C19 C20 117.60(15) . .
C18 C19 C22 121.85(15) . .
C20 C19 C22 120.54(15) . .
C19 C20 H20 120.0 . .
C21 C20 C19 120.02(16) . .
C21 C20 H20 120.0 . .
N1 C21 C20 122.58(15) . .
N1 C21 H21 118.7 . .
C20 C21 H21 118.7 . .
O5 C22 C19 113.30(14) . .
O5 C22 H22A 108.9 . .
O5 C22 H22B 108.9 . .
C19 C22 H22A 108.9 . .
C19 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
N2 C23 H23 118.5 . .
N2 C23 C24 123.05(15) . .
C24 C23 H23 118.5 . .
C23 C24 H24 120.3 . .
C23 C24 C25 119.36(15) . .
C25 C24 H24 120.3 . .
C24 C25 C26 117.51(15) . .
C24 C25 C28 122.07(15) . .
C26 C25 C28 120.34(15) . .
C25 C26 H26 119.9 . .
C27 C26 C25 120.18(15) . .
C27 C26 H26 119.9 . .
N2 C27 C26 122.14(15) . .
N2 C27 H27 118.9 . .
C26 C27 H27 118.9 . .
O6 C28 C25 112.36(13) . .
O6 C28 H28A 109.1 . .
O6 C28 H28B 109.1 . .
C25 C28 H28A 109.1 . .
C25 C28 H28B 109.1 . .
H28A C28 H28B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9450(11) .
Cu1 O2 2.8430(12) .
Cu1 O3 1.9367(11) .
Cu1 O6 2.6251(11) 2_645
Cu1 N1 2.0202(13) .
Cu1 N2 2.0119(13) .
O1 C1 1.2844(19) .
O2 C1 1.244(2) .
O3 C9 1.281(2) .
O4 C9 1.245(2) .
O5 H5 0.8400 .
O5 C22 1.402(2) .
O6 H6 0.8400 .
O6 C28 1.414(2) .
O7 C5 1.365(2) .
O7 C8 1.426(2) .
O8 C13 1.370(2) .
O8 C16 1.430(2) .
N1 C17 1.344(2) .
N1 C21 1.349(2) .
N2 C23 1.347(2) .
N2 C27 1.351(2) .
C1 C2 1.497(2) .
C2 C3 1.388(2) .
C2 C7 1.393(2) .
C3 H3 0.9500 .
C3 C4 1.390(2) .
C4 H4 0.9500 .
C4 C5 1.390(3) .
C5 C6 1.388(3) .
C6 H6A 0.9500 .
C6 C7 1.375(2) .
C7 H7 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.497(2) .
C10 C11 1.388(2) .
C10 C15 1.397(2) .
C11 H11 0.9500 .
C11 C12 1.387(2) .
C12 H12 0.9500 .
C12 C13 1.389(2) .
C13 C14 1.392(2) .
C14 H14 0.9500 .
C14 C15 1.378(2) .
C15 H15 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17 0.9500 .
C17 C18 1.382(2) .
C18 H18 0.9500 .
C18 C19 1.390(2) .
C19 C20 1.391(2) .
C19 C22 1.505(2) .
C20 H20 0.9500 .
C20 C21 1.379(2) .
C21 H21 0.9500 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23 0.9500 .
C23 C24 1.385(2) .
C24 H24 0.9500 .
C24 C25 1.388(2) .
C25 C26 1.396(2) .
C25 C28 1.511(2) .
C26 H26 0.9500 .
C26 C27 1.380(2) .
C27 H27 0.9500 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
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
_geom_hbond_publ_flag
O5 H5 O2 0.84 1.86 2.7005(16) 173.4 2_646 yes
O6 H6 O4 0.84 1.81 2.6362(17) 168.5 2_655 yes
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cu1 O1 C1 O2 -4.79(19) . . . .
Cu1 O1 C1 C2 175.70(10) . . . .
Cu1 O2 C1 O1 3.15(13) . . . .
Cu1 O2 C1 C2 -177.36(15) . . . .
Cu1 O3 C9 O4 11.9(2) . . . .
Cu1 O3 C9 C10 -168.04(10) . . . .
Cu1 N1 C17 C18 173.40(12) . . . .
Cu1 N1 C21 C20 -173.01(12) . . . .
Cu1 N2 C23 C24 177.06(11) . . . .
Cu1 N2 C27 C26 -176.68(12) . . . .
O1 C1 C2 C3 -174.97(15) . . . .
O1 C1 C2 C7 5.1(2) . . . .
O2 C1 C2 C3 5.5(2) . . . .
O2 C1 C2 C7 -174.44(16) . . . .
O3 C9 C10 C11 4.7(2) . . . .
O3 C9 C10 C15 -174.85(14) . . . .
O4 C9 C10 C11 -175.19(15) . . . .
O4 C9 C10 C15 5.2(2) . . . .
O7 C5 C6 C7 179.71(18) . . . .
O8 C13 C14 C15 -179.94(15) . . . .
N1 C17 C18 C19 0.2(2) . . . .
N2 C23 C24 C25 -0.7(2) . . . .
C1 C2 C3 C4 -179.78(15) . . . .
C1 C2 C7 C6 179.03(17) . . . .
C2 C3 C4 C5 0.4(3) . . . .
C3 C2 C7 C6 -0.9(3) . . . .
C3 C4 C5 O7 179.53(18) . . . .
C3 C4 C5 C6 -0.2(3) . . . .
C4 C5 C6 C7 -0.5(3) . . . .
C5 C6 C7 C2 1.1(3) . . . .
C7 C2 C3 C4 0.2(3) . . . .
C8 O7 C5 C4 9.8(3) . . . .
C8 O7 C5 C6 -170.4(2) . . . .
C9 C10 C11 C12 179.89(15) . . . .
C9 C10 C15 C14 179.72(15) . . . .
C10 C11 C12 C13 0.4(2) . . . .
C11 C10 C15 C14 0.1(2) . . . .
C11 C12 C13 O8 179.49(15) . . . .
C11 C12 C13 C14 0.1(2) . . . .
C12 C13 C14 C15 -0.5(3) . . . .
C13 C14 C15 C10 0.4(3) . . . .
C15 C10 C11 C12 -0.5(2) . . . .
C16 O8 C13 C12 2.7(2) . . . .
C16 O8 C13 C14 -177.92(16) . . . .
C17 N1 C21 C20 1.1(2) . . . .
C17 C18 C19 C20 0.6(2) . . . .
C17 C18 C19 C22 -178.23(15) . . . .
C18 C19 C20 C21 -0.5(2) . . . .
C18 C19 C22 O5 0.2(2) . . . .
C19 C20 C21 N1 -0.4(3) . . . .
C20 C19 C22 O5 -178.50(15) . . . .
C21 N1 C17 C18 -1.0(2) . . . .
C22 C19 C20 C21 178.31(15) . . . .
C23 N2 C27 C26 1.4(2) . . . .
C23 C24 C25 C26 1.9(2) . . . .
C23 C24 C25 C28 -174.77(14) . . . .
C24 C25 C26 C27 -1.6(2) . . . .
C24 C25 C28 O6 1.5(2) . . . .
C25 C26 C27 N2 -0.1(2) . . . .
C26 C25 C28 O6 -175.16(14) . . . .
C27 N2 C23 C24 -1.0(2) . . . .
C28 C25 C26 C27 175.21(14) . . . .
