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#$Date: 2023-05-09 11:50:13 +0300 (Tue, 09 May 2023) $
#$Revision: 283623 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/71/8107150.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_8107150
loop_
_publ_author_name
'Cui, Kuo'
'Wang, Liang-Liang'
'Zhang, Wen-Wei'
'Liu, Fu-Xin'
'Zhang, Wen-Jun'
'Fan, Zhuo-Wen'
_publ_section_title
;
 Crystal structure of
 bis(1-ethyl-6-fluoro-4-oxido-7-(piperazin-1-ium-1-yl)-1,8-naphthyridin-1-ium-3-carboxylate-κ2
 O,O′)copper(II) benzene-1, 4-dicarboxylate dihydrate,
 C38H42F2CuN8O12
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1219
_journal_page_last               1220
_journal_paper_doi               10.1515/ncrs-2016-0140
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C30 H34 Cu F2 N8 O6, C8 H4 O4, 2(H2 O)'
_chemical_formula_sum            'C38 H42 Cu F2 N8 O12'
_chemical_formula_weight         904.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.014(2)
_cell_angle_beta                 92.041(2)
_cell_angle_gamma                103.223(2)
_cell_formula_units_Z            1
_cell_length_a                   5.4709(2)
_cell_length_b                   10.4100(4)
_cell_length_c                   17.3373(6)
_cell_measurement_reflns_used    5812
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.24
_cell_volume                     955.96(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13821
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.18
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.8687
_exptl_absorpt_correction_T_min  0.8527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             469
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3380
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0347
_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)+(0.0595P)²+0.3636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                3071
_reflns_number_total             3380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0140_suppl.cif
_cod_data_source_block           Cu-en-bdc
_cod_database_code               8107150
_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 H(H,H) groups, All C(H,H,H) groups
2. Restrained distances
 H6A_$1-O6_$1
 0.9 with sigma of 0.02
 H6B_$1-O6_$1
 0.9 with sigma of 0.02
 H6A_$1-H6B_$1
 1.25 with sigma of 0.02
 H6B_$1-H6B_$2
 2.15 with sigma of 0.02
 H6A_$1-O6_$1 \\sim O6_$1-H6B_$1
 with sigma of 0.02
 H6A_$1-O6_$1 \\sim O6_$1-H6B_$1
 with sigma of 0.0001
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C16(H16), C18(H18)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.1517(4) 1.0768(2) 0.84813(14) 0.0362(5) Uani 1 d . . 1 . . .
C2 C 0.3125(4) 0.9770(2) 0.84485(13) 0.0315(5) Uani 1 d . . 1 . . .
C3 C 0.4393(4) 0.9653(2) 0.77824(14) 0.0342(5) Uani 1 d . . 1 . . .
H3 H 0.4188 1.0190 0.7395 0.041 Uiso 1 calc . . 1 R . .
C4 C 0.3374(4) 0.8959(2) 0.90469(13) 0.0314(5) Uani 1 d . . 1 . . .
C5 C 0.5027(4) 0.8074(2) 0.89095(13) 0.0304(5) Uani 1 d . . 1 . . .
C6 C 0.6247(4) 0.7999(2) 0.82163(13) 0.0303(5) Uani 1 d . . 1 . . .
C7 C 0.5511(4) 0.7232(2) 0.94613(13) 0.0354(5) Uani 1 d . . 1 . . .
H7 H 0.4786 0.7246 0.9938 0.043 Uiso 1 calc . . 1 R . .
C8 C 0.7025(5) 0.6411(2) 0.92933(14) 0.0369(5) Uani 1 d . . 1 . . .
C9 C 0.8122(4) 0.6343(2) 0.85609(13) 0.0321(5) Uani 1 d . . 1 . . .
C10 C 0.7108(5) 0.8736(3) 0.69031(14) 0.0438(6) Uani 1 d . . 1 . . .
H10A H 0.8824 0.8657 0.6996 0.053 Uiso 1 calc . . 1 R . .
H10B H 0.7165 0.9548 0.6662 0.053 Uiso 1 calc . . 1 R . .
C11 C 0.5699(7) 0.7572(3) 0.63610(17) 0.0629(8) Uani 1 d . . 1 . . .
H11A H 0.3988 0.7636 0.6279 0.094 Uiso 1 calc . . 1 GR . .
H11B H 0.5730 0.6764 0.6585 0.094 Uiso 1 calc . . 1 GR . .
H11C H 0.6482 0.7574 0.5874 0.094 Uiso 1 calc . . 1 GR . .
C12 C 1.0663(5) 0.5532(3) 0.75942(17) 0.0455(6) Uani 1 d . . 1 . . .
H12A H 1.2304 0.5326 0.7617 0.055 Uiso 1 calc . . 1 R . .
H12B H 1.0865 0.6412 0.7425 0.055 Uiso 1 calc . . 1 R . .
C13 C 0.8934(5) 0.4542(3) 0.70188(16) 0.0455(6) Uani 1 d . . 1 . . .
H13A H 0.7344 0.4795 0.6958 0.055 Uiso 1 calc . . 1 R . .
H13B H 0.9674 0.4537 0.6519 0.055 Uiso 1 calc . . 1 R . .
C14 C 0.7607(5) 0.3167(2) 0.80788(15) 0.0409(6) Uani 1 d . . 1 . . .
H14A H 0.7506 0.2294 0.8249 0.049 Uiso 1 calc . . 1 R . .
H14B H 0.5936 0.3337 0.8080 0.049 Uiso 1 calc . . 1 R . .
C15 C 0.9363(5) 0.4192(2) 0.86311(15) 0.0446(6) Uani 1 d . . 1 . . .
H15A H 0.8698 0.4191 0.9142 0.053 Uiso 1 calc . . 1 R . .
H15B H 1.0988 0.3970 0.8670 0.053 Uiso 1 calc . . 1 R . .
C16 C -0.0540(5) 0.1211(3) 0.52077(15) 0.0429(6) Uani 1 d . . 1 . . .
H16 H -0.0922 0.2024 0.5344 0.051 Uiso 1 calc . . 1 R . .
C17 C 0.1556(4) 0.0913(2) 0.55527(14) 0.0372(5) Uani 1 d . . 1 . . .
C18 C 0.2066(5) -0.0309(3) 0.53370(15) 0.0433(6) Uani 1 d . . 1 . . .
H18 H 0.3466 -0.0524 0.5564 0.052 Uiso 1 calc . . 1 R . .
C19 C 0.3276(5) 0.1882(2) 0.61431(14) 0.0393(6) Uani 1 d . . 1 . . .
Cu1 Cu 0.0000 1.0000 1.0000 0.03519(16) Uani 1 d . . 2 S T P
F1 F 0.7598(3) 0.56743(17) 0.98475(9) 0.0575(4) Uani 1 d . . 1 . . .
H3A H 0.982(6) 0.292(3) 0.7225(16) 0.044(8) Uiso 1 d . . 1 . . .
H6A H 0.249(6) 0.417(3) 0.5512(15) 0.065 Uiso 1 d . . 1 DR . .
H6B H 0.124(3) 0.434(2) 0.4914(14) 0.065 Uiso 1 d . . 1 DR . .
H3B H 0.717(6) 0.254(3) 0.693(2) 0.069(10) Uiso 1 d . . 1 . . .
N1 N 0.5906(4) 0.88150(18) 0.76559(11) 0.0333(4) Uani 1 d . . 1 . . .
N2 N 0.9676(4) 0.5520(2) 0.83669(12) 0.0391(5) Uani 1 d . . 1 . . .
N3 N 0.8490(4) 0.3195(2) 0.72848(13) 0.0412(5) Uani 1 d . . 1 . . .
N4 N 0.7717(3) 0.71567(18) 0.80462(11) 0.0329(4) Uani 1 d . . 1 . . .
O1 O 0.2272(3) 0.89333(17) 0.96832(10) 0.0406(4) Uani 1 d . . 1 . . .
O2 O 0.0266(3) 1.08942(18) 0.90826(10) 0.0451(4) Uani 1 d . . 1 . . .
O3 O 0.1469(4) 1.1425(2) 0.79313(12) 0.0570(5) Uani 1 d . . 1 . . .
O4 O 0.5154(3) 0.15093(18) 0.64053(10) 0.0447(4) Uani 1 d . . 1 . . .
O5 O 0.2783(4) 0.29689(19) 0.63427(11) 0.0518(5) Uani 1 d . . 1 . . .
O6 O 0.2458(6) 0.4757(3) 0.5212(2) 0.0999(9) Uani 1 d . . 1 D . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
O2 C1 C2 118.7(2) . .
O3 C1 C2 118.4(2) . .
O3 C1 O2 122.9(2) . .
C3 C2 C1 116.4(2) . .
C3 C2 C4 119.3(2) . .
C4 C2 C1 124.2(2) . .
C2 C3 H3 117.8 . .
N1 C3 C2 124.3(2) . .
N1 C3 H3 117.8 . .
C2 C4 C5 115.9(2) . .
O1 C4 C2 126.3(2) . .
O1 C4 C5 117.8(2) . .
C6 C5 C4 121.8(2) . .
C6 C5 C7 115.9(2) . .
C7 C5 C4 122.3(2) . .
N1 C6 C5 119.18(19) . .
N4 C6 C5 124.2(2) . .
N4 C6 N1 116.62(19) . .
C5 C7 H7 120.3 . .
C8 C7 C5 119.5(2) . .
C8 C7 H7 120.3 . .
C7 C8 C9 121.7(2) . .
C7 C8 F1 118.6(2) . .
F1 C8 C9 119.6(2) . .
N2 C9 C8 123.5(2) . .
N4 C9 C8 119.0(2) . .
N4 C9 N2 117.5(2) . .
H10A C10 H10B 107.9 . .
C11 C10 H10A 109.3 . .
C11 C10 H10B 109.3 . .
N1 C10 H10A 109.3 . .
N1 C10 H10B 109.3 . .
N1 C10 C11 111.7(2) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
H12A C12 H12B 108.0 . .
C13 C12 H12A 109.4 . .
C13 C12 H12B 109.4 . .
N2 C12 H12A 109.4 . .
N2 C12 H12B 109.4 . .
N2 C12 C13 111.3(2) . .
C12 C13 H13A 109.6 . .
C12 C13 H13B 109.6 . .
H13A C13 H13B 108.1 . .
N3 C13 C12 110.5(2) . .
N3 C13 H13A 109.6 . .
N3 C13 H13B 109.6 . .
H14A C14 H14B 108.1 . .
C15 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
N3 C14 H14A 109.5 . .
N3 C14 H14B 109.5 . .
N3 C14 C15 110.9(2) . .
C14 C15 H15A 109.4 . .
C14 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
N2 C15 C14 111.0(2) . .
N2 C15 H15A 109.4 . .
N2 C15 H15B 109.4 . .
C17 C16 H16 119.8 . .
C18 C16 H16 119.8 2_556 .
C18 C16 C17 120.3(2) 2_556 .
C16 C17 C18 118.3(2) . .
C16 C17 C19 121.7(2) . .
C18 C17 C19 120.0(2) . .
C16 C18 C17 121.3(2) 2_556 .
C16 C18 H18 119.3 2_556 .
C17 C18 H18 119.3 . .
O4 C19 C17 115.9(2) . .
O5 C19 C17 119.6(2) . .
O5 C19 O4 124.5(2) . .
O1 Cu1 O1 180.00(10) . 2_577
O2 Cu1 O1 86.17(7) . 2_577
O2 Cu1 O1 93.83(7) . .
O2 Cu1 O1 86.17(7) 2_577 .
O2 Cu1 O1 93.83(7) 2_577 2_577
O2 Cu1 O2 180.000(1) . 2_577
C3 N1 C6 119.44(19) . .
C3 N1 C10 119.76(19) . .
C6 N1 C10 120.74(19) . .
C9 N2 C12 118.3(2) . .
C9 N2 C15 123.1(2) . .
C12 N2 C15 109.92(19) . .
C13 N3 H3A 107(2) . .
C13 N3 H3B 110.7(19) . .
C14 N3 C13 112.15(19) . .
C14 N3 H3A 115(2) . .
C14 N3 H3B 107.6(19) . .
H3A N3 H3B 104(3) . .
C9 N4 C6 119.6(2) . .
C4 O1 Cu1 125.83(15) . .
C1 O2 Cu1 131.09(16) . .
H6A O6 H6B 98(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.505(3) .
C1 O2 1.281(3) .
C1 O3 1.224(3) .
C2 C3 1.379(3) .
C2 C4 1.416(3) .
C3 H3 0.9300 .
C3 N1 1.343(3) .
C4 C5 1.442(3) .
C4 O1 1.275(3) .
C5 C6 1.400(3) .
C5 C7 1.410(3) .
C6 N1 1.380(3) .
C6 N4 1.341(3) .
C7 H7 0.9300 .
C7 C8 1.342(3) .
C8 C9 1.427(3) .
C8 F1 1.351(3) .
C9 N2 1.369(3) .
C9 N4 1.329(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.506(4) .
C10 N1 1.487(3) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.503(4) .
C12 N2 1.462(3) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 N3 1.485(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C15 1.505(4) .
C14 N3 1.476(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 N2 1.469(3) .
C16 H16 0.9300 .
C16 C17 1.384(3) .
C16 C18 1.379(4) 2_556
C17 C18 1.387(4) .
C17 C19 1.506(3) .
C18 C16 1.379(4) 2_556
C18 H18 0.9300 .
C19 O4 1.262(3) .
C19 O5 1.245(3) .
Cu1 O1 1.9112(16) .
Cu1 O1 1.9112(16) 2_577
Cu1 O2 1.9055(17) 2_577
Cu1 O2 1.9055(17) .
N3 H3A 0.84(3) .
N3 H3B 1.02(4) .
O6 H6A 0.840(11) .
O6 H6B 0.840(11) .
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
C1 C2 C3 N1 180.0(2) . . . .
C1 C2 C4 C5 -179.4(2) . . . .
C1 C2 C4 O1 1.2(4) . . . .
C2 C1 O2 Cu1 -0.6(3) . . . .
C2 C3 N1 C6 0.3(3) . . . .
C2 C3 N1 C10 177.8(2) . . . .
C2 C4 C5 C6 -1.8(3) . . . .
C2 C4 C5 C7 178.3(2) . . . .
C2 C4 O1 Cu1 -0.5(3) . . . .
C3 C2 C4 C5 1.3(3) . . . .
C3 C2 C4 O1 -178.1(2) . . . .
C4 C2 C3 N1 -0.6(4) . . . .
C4 C5 C6 N1 1.5(3) . . . .
C4 C5 C6 N4 -177.1(2) . . . .
C4 C5 C7 C8 178.6(2) . . . .
C5 C4 O1 Cu1 -179.90(15) . . . .
C5 C6 N1 C3 -0.7(3) . . . .
C5 C6 N1 C10 -178.2(2) . . . .
C5 C6 N4 C9 -1.3(3) . . . .
C5 C7 C8 C9 -1.4(4) . . . .
C5 C7 C8 F1 175.8(2) . . . .
C6 C5 C7 C8 -1.3(3) . . . .
C7 C5 C6 N1 -178.6(2) . . . .
C7 C5 C6 N4 2.8(3) . . . .
C7 C8 C9 N2 180.0(2) . . . .
C7 C8 C9 N4 3.0(3) . . . .
C8 C9 N2 C12 179.4(2) . . . .
C8 C9 N2 C15 35.0(3) . . . .
C8 C9 N4 C6 -1.5(3) . . . .
C11 C10 N1 C3 -99.1(3) . . . .
C11 C10 N1 C6 78.4(3) . . . .
C12 C13 N3 C14 53.3(3) . . . .
C13 C12 N2 C9 -89.6(3) . . . .
C13 C12 N2 C15 59.1(3) . . . .
C14 C15 N2 C9 88.2(3) . . . .
C14 C15 N2 C12 -58.7(3) . . . .
C15 C14 N3 C13 -53.3(3) . . . .
C16 C17 C18 C16 0.1(4) . . . 2_556
C16 C17 C19 O4 -178.6(2) . . . .
C16 C17 C19 O5 1.7(4) . . . .
C18 C16 C17 C18 -0.1(4) 2_556 . . .
C18 C16 C17 C19 179.3(2) 2_556 . . .
C18 C17 C19 O4 0.8(3) . . . .
C18 C17 C19 O5 -178.9(2) . . . .
C19 C17 C18 C16 -179.3(2) . . . 2_556
F1 C8 C9 N2 2.8(3) . . . .
F1 C8 C9 N4 -174.2(2) . . . .
N1 C6 N4 C9 -179.99(19) . . . .
N2 C9 N4 C6 -178.73(19) . . . .
N2 C12 C13 N3 -56.2(3) . . . .
N3 C14 C15 N2 55.9(3) . . . .
N4 C6 N1 C3 178.0(2) . . . .
N4 C6 N1 C10 0.6(3) . . . .
N4 C9 N2 C12 -3.6(3) . . . .
N4 C9 N2 C15 -147.9(2) . . . .
O1 C4 C5 C6 177.7(2) . . . .
O1 C4 C5 C7 -2.2(3) . . . .
O1 Cu1 O1 C4 144(100) 2_577 . . .
O1 Cu1 O2 C1 1.0(2) . . . .
O1 Cu1 O2 C1 -179.0(2) 2_577 . . .
O2 C1 C2 C3 178.7(2) . . . .
O2 C1 C2 C4 -0.6(4) . . . .
O2 Cu1 O1 C4 179.6(2) 2_577 . . .
O2 Cu1 O1 C4 -0.4(2) . . . .
O2 Cu1 O2 C1 49(100) 2_577 . . .
O3 C1 C2 C3 -1.4(3) . . . .
O3 C1 C2 C4 179.2(2) . . . .
O3 C1 O2 Cu1 179.5(2) . . . .
