#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:18:27 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303743 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/94/7719498.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_7719498
loop_
_publ_author_name
'Sharma, Mitu'
'Sharma, Mukesh'
'Sultana, Sazida Yasmin'
'Palaniandavar, Mallayan'
'Islam, Nashreen S.'
_publ_section_title
;
 Mixed ligand Cu(II) complexes as new precursors for the synthesis of CuO
 nanomaterials: development of homogeneous and heterogeneous catalysts for
 styrene epoxidation and phenol hydroxylation under mild conditions.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15561
_journal_page_last               15580
_journal_paper_doi               10.1039/d5dt01420d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C20 H22 Cu N4 O7'
_chemical_formula_weight         493.97
_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   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-11-18 deposited with the CCDC.	2025-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                101.903(16)
_cell_angle_beta                 101.486(17)
_cell_angle_gamma                105.743(16)
_cell_formula_units_Z            2
_cell_length_a                   7.159(9)
_cell_length_b                   11.629(16)
_cell_length_c                   13.894(18)
_cell_measurement_reflns_used    1718
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.48
_cell_measurement_theta_min      2.76
_cell_volume                     1049(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25017
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.093
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0532
_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)+(0.0467P)²+1.1116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2667
_reflns_number_total             3691
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01420d2.cif
_cod_data_source_block           AA
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7719497--7719498.cif.
;
_cod_database_code               7719498
_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   0.734
_shelx_estimated_absorpt_t_max   0.827
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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
Cu Cu 0.15474(8) 0.90696(5) 0.03998(4) 0.0381(2) Uani 1 1 d . . . . .
O1 O 0.1847(5) 0.9733(3) 0.1814(2) 0.0451(8) Uani 1 1 d . . . . .
O2 O 0.2973(4) 1.0763(3) 0.0420(2) 0.0411(7) Uani 1 1 d . . . . .
O3 O 0.4363(6) 0.8261(4) 0.0637(3) 0.0500(9) Uani 1 1 d . . . . .
N1 N -0.0244(5) 0.7403(3) 0.0344(3) 0.0383(8) Uani 1 1 d . . . . .
N2 N 0.0975(5) 0.8295(3) -0.1108(3) 0.0375(8) Uani 1 1 d . . . . .
N3 N 0.4819(6) 1.2829(3) 0.3389(3) 0.0455(10) Uani 1 1 d . . . . .
C1 C 0.3608(6) 1.1475(4) 0.1361(3) 0.0364(10) Uani 1 1 d . . . . .
C2 C 0.4791(6) 1.2727(4) 0.1670(4) 0.0416(11) Uani 1 1 d . . . . .
H1 H 0.5175 1.3124 0.1190 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5378(7) 1.3364(5) 0.2678(4) 0.0490(12) Uani 1 1 d . . . . .
H2 H 0.6190 1.4192 0.2879 0.059 Uiso 1 1 calc R U . . .
C4 C 0.3631(7) 1.1606(4) 0.3139(3) 0.0449(11) Uani 1 1 d . . . . .
C5 C 0.3003(6) 1.0913(4) 0.2123(3) 0.0368(10) Uani 1 1 d . . . . .
C18 C -0.0123(6) 0.7071(4) -0.1383(3) 0.0378(10) Uani 1 1 d . . . . .
C17 C 0.1549(7) 0.8779(5) -0.1833(3) 0.0446(11) Uani 1 1 d . . . . .
H16 H 0.2293 0.9618 -0.1661 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1072(7) 0.8070(5) -0.2840(4) 0.0505(13) Uani 1 1 d . . . . .
H15 H 0.1480 0.8440 -0.3330 0.061 Uiso 1 1 calc R U . . .
C15 C 0.0007(8) 0.6834(5) -0.3110(4) 0.0541(13) Uani 1 1 d . . . . .
H14 H -0.0280 0.6356 -0.3780 0.065 Uiso 1 1 calc R U . . .
C14 C -0.0661(7) 0.6281(4) -0.2372(4) 0.0465(12) Uani 1 1 d . . . . .
C13 C -0.1857(8) 0.5009(5) -0.2571(4) 0.0582(14) Uani 1 1 d . . . . .
H13 H -0.2190 0.4476 -0.3224 0.070 Uiso 1 1 calc R U . . .
C12 C -0.2514(8) 0.4564(5) -0.1828(4) 0.0591(14) Uani 1 1 d . . . . .
H12 H -0.3309 0.3737 -0.1982 0.071 Uiso 1 1 calc R U . . .
C11 C -0.2008(7) 0.5339(4) -0.0820(4) 0.0465(12) Uani 1 1 d . . . . .
C10 C -0.2639(7) 0.4959(4) -0.0005(4) 0.0540(13) Uani 1 1 d . . . . .
H11 H -0.3436 0.4143 -0.0109 0.065 Uiso 1 1 calc R U . . .
C9 C -0.2083(7) 0.5786(5) 0.0934(4) 0.0527(13) Uani 1 1 d . . . . .
H10 H -0.2507 0.5537 0.1471 0.063 Uiso 1 1 calc R U . . .
C8 C -0.0875(7) 0.7007(4) 0.1089(4) 0.0459(11) Uani 1 1 d . . . . .
H9 H -0.0500 0.7561 0.1735 0.055 Uiso 1 1 calc R U . . .
C19 C -0.0815(6) 0.6585(4) -0.0594(3) 0.0382(10) Uani 1 1 d . . . . .
C7 C 0.5566(9) 1.3570(5) 0.4469(4) 0.0715(17) Uani 1 1 d . . . . .
H3 H 0.6332 1.4406 0.4514 0.107 Uiso 1 1 calc R U . . .
H4 H 0.6408 1.3208 0.4849 0.107 Uiso 1 1 calc R U . . .
H5 H 0.4443 1.3578 0.4748 0.107 Uiso 1 1 calc R U . . .
C6 C 0.3039(9) 1.1052(5) 0.3950(4) 0.0606(14) Uani 1 1 d . . . . .
H7 H 0.4220 1.1042 0.4415 0.091 Uiso 1 1 calc R U . . .
H8 H 0.2134 1.0217 0.3645 0.091 Uiso 1 1 calc R U . . .
H6 H 0.2381 1.1538 0.4316 0.091 Uiso 1 1 calc R U . . .
C20 C 0.5652(13) 0.8903(7) 0.3323(5) 0.100(2) Uani 1 1 d . . . . .
H19 H 0.6709 0.9506 0.3883 0.150 Uiso 1 1 calc R U . . .
H20 H 0.4930 0.8247 0.3564 0.150 Uiso 1 1 calc R U . . .
H21 H 0.4743 0.9295 0.3036 0.150 Uiso 1 1 calc R U . . .
O4 O 0.0409(10) 0.3838(7) 0.5585(4) 0.137(2) Uani 1 1 d . . . . .
O6 O 0.2463(10) 0.3418(5) 0.6576(5) 0.151(3) Uani 1 1 d . . . . .
O5 O -0.0325(14) 0.2196(7) 0.5977(8) 0.237(5) Uani 1 1 d . . . . .
O7 O 0.6479(7) 0.8416(4) 0.2583(3) 0.0805(13) Uani 1 1 d . . . . .
H22 H 0.7122 0.7995 0.2801 0.121 Uiso 1 1 calc R U . . .
N4 N 0.0822(10) 0.3116(6) 0.6014(4) 0.0723(14) Uani 1 1 d . . . . .
H18 H 0.524(7) 0.862(4) 0.040(3) 0.041(15) Uiso 1 1 d . . . . .
H17 H 0.496(8) 0.825(5) 0.113(4) 0.054(19) Uiso 1 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'
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
_geom_angle_publ_flag
O1 Cu O2 85.97(13) . . ?
O1 Cu N1 93.61(14) . . ?
O2 Cu N1 172.30(13) . . ?
O1 Cu N2 175.00(14) . . ?
O2 Cu N2 97.29(14) . . ?
N1 Cu N2 82.65(15) . . ?
O1 Cu O3 96.04(14) . . ?
O2 Cu O3 99.77(15) . . ?
N1 Cu O3 87.92(17) . . ?
N2 Cu O3 87.17(14) . . ?
C5 O1 Cu 110.0(3) . . ?
C1 O2 Cu 109.5(3) . . ?
Cu O3 H18 110(3) . . ?
Cu O3 H17 125(4) . . ?
H18 O3 H17 102(5) . . ?
C8 N1 C19 118.2(4) . . ?
C8 N1 Cu 128.9(3) . . ?
C19 N1 Cu 112.8(3) . . ?
C17 N2 C18 117.6(4) . . ?
C17 N2 Cu 130.6(3) . . ?
C18 N2 Cu 111.7(3) . . ?
C3 N3 C4 121.7(4) . . ?
C3 N3 C7 118.6(4) . . ?
C4 N3 C7 119.7(4) . . ?
O2 C1 C2 125.2(4) . . ?
O2 C1 C5 116.5(4) . . ?
C2 C1 C5 118.2(4) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H1 120.2 . . ?
C1 C2 H1 120.2 . . ?
N3 C3 C2 121.9(5) . . ?
N3 C3 H2 119.1 . . ?
C2 C3 H2 119.1 . . ?
N3 C4 C5 118.8(4) . . ?
N3 C4 C6 119.9(4) . . ?
C5 C4 C6 121.3(5) . . ?
O1 C5 C4 122.8(4) . . ?
O1 C5 C1 117.4(4) . . ?
C4 C5 C1 119.8(4) . . ?
N2 C18 C14 124.4(4) . . ?
N2 C18 C19 116.5(4) . . ?
C14 C18 C19 119.1(4) . . ?
N2 C17 C16 122.2(5) . . ?
N2 C17 H16 118.9 . . ?
C16 C17 H16 118.9 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H15 120.0 . . ?
C17 C16 H15 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H14 120.1 . . ?
C14 C15 H14 120.1 . . ?
C18 C14 C15 115.8(5) . . ?
C18 C14 C13 119.1(5) . . ?
C15 C14 C13 125.0(5) . . ?
C12 C13 C14 121.3(5) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C19 C11 C10 116.1(4) . . ?
C19 C11 C12 119.1(5) . . ?
C10 C11 C12 124.8(5) . . ?
C9 C10 C11 120.1(5) . . ?
C9 C10 H11 120.0 . . ?
C11 C10 H11 120.0 . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 H10 120.1 . . ?
C8 C9 H10 120.1 . . ?
N1 C8 C9 122.1(5) . . ?
N1 C8 H9 119.0 . . ?
C9 C8 H9 119.0 . . ?
N1 C19 C11 123.8(4) . . ?
N1 C19 C18 115.9(4) . . ?
C11 C19 C18 120.3(4) . . ?
N3 C7 H3 109.5 . . ?
N3 C7 H4 109.5 . . ?
H3 C7 H4 109.5 . . ?
N3 C7 H5 109.5 . . ?
H3 C7 H5 109.5 . . ?
H4 C7 H5 109.5 . . ?
C4 C6 H7 109.5 . . ?
C4 C6 H8 109.5 . . ?
H7 C6 H8 109.5 . . ?
C4 C6 H6 109.5 . . ?
H7 C6 H6 109.5 . . ?
H8 C6 H6 109.5 . . ?
O7 C20 H19 109.5 . . ?
O7 C20 H20 109.5 . . ?
H19 C20 H20 109.5 . . ?
O7 C20 H21 109.5 . . ?
H19 C20 H21 109.5 . . ?
H20 C20 H21 109.5 . . ?
C20 O7 H22 109.5 . . ?
O5 N4 O6 118.5(8) . . ?
O5 N4 O4 123.3(8) . . ?
O6 N4 O4 117.9(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O1 1.903(4) . ?
Cu O2 1.948(4) . ?
Cu N1 1.989(4) . ?
Cu N2 2.011(4) . ?
Cu O3 2.439(5) . ?
O1 C5 1.323(5) . ?
O2 C1 1.310(5) . ?
O3 H18 0.82(5) . ?
O3 H17 0.74(5) . ?
N1 C8 1.325(6) . ?
N1 C19 1.355(5) . ?
N2 C17 1.332(6) . ?
N2 C18 1.356(6) . ?
N3 C3 1.341(6) . ?
N3 C4 1.374(6) . ?
N3 C7 1.475(6) . ?
C1 C2 1.397(6) . ?
C1 C5 1.432(6) . ?
C2 C3 1.363(6) . ?
C2 H1 0.9300 . ?
C3 H2 0.9300 . ?
C4 C5 1.388(6) . ?
C4 C6 1.486(7) . ?
C18 C14 1.399(6) . ?
C18 C19 1.444(6) . ?
C17 C16 1.391(6) . ?
C17 H16 0.9300 . ?
C16 C15 1.363(7) . ?
C16 H15 0.9300 . ?
C15 C14 1.413(7) . ?
C15 H14 0.9300 . ?
C14 C13 1.431(7) . ?
C13 C12 1.355(8) . ?
C13 H13 0.9300 . ?
C12 C11 1.416(7) . ?
C12 H12 0.9300 . ?
C11 C19 1.400(6) . ?
C11 C10 1.407(7) . ?
C10 C9 1.362(7) . ?
C10 H11 0.9300 . ?
C9 C8 1.394(7) . ?
C9 H10 0.9300 . ?
C8 H9 0.9300 . ?
C7 H3 0.9600 . ?
C7 H4 0.9600 . ?
C7 H5 0.9600 . ?
C6 H7 0.9600 . ?
C6 H8 0.9600 . ?
C6 H6 0.9600 . ?
C20 O7 1.383(7) . ?
C20 H19 0.9600 . ?
C20 H20 0.9600 . ?
C20 H21 0.9600 . ?
O4 N4 1.191(7) . ?
O6 N4 1.188(7) . ?
O5 N4 1.142(8) . ?
O7 H22 0.8200 . ?
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
O3 H17 O7 0.74(5) 2.03(5) 2.767(6) 172(6) .
O3 H18 O2 0.82(5) 1.97(5) 2.776(6) 169(5) 2_675
O7 H22 O5 0.82 2.66 3.399(12) 150.8 2_666
O7 H22 O6 0.82 2.07 2.837(8) 155.2 2_666
C20 H21 O1 0.96 2.64 3.568(8) 162.7 .
C8 H9 O1 0.93 2.59 3.067(7) 112.2 .
C3 H2 O6 0.93 2.57 3.477(9) 164.8 2_676
O3 H17 O7 0.74(5) 2.03(5) 2.767(6) 172(6) .
O3 H18 O2 0.82(5) 1.97(5) 2.776(6) 169(5) 2_675
O7 H22 O5 0.82 2.66 3.399(12) 150.8 2_666
O7 H22 O6 0.82 2.07 2.837(8) 155.2 2_666
C20 H21 O1 0.96 2.64 3.568(8) 162.7 .
C8 H9 O1 0.93 2.59 3.067(7) 112.2 .
C3 H2 O6 0.93 2.57 3.477(9) 164.8 2_676
O3 H17 O7 0.74(5) 2.03(5) 2.767(6) 172(6) .
O3 H18 O2 0.82(5) 1.97(5) 2.776(6) 169(5) 2_675
O7 H22 O5 0.82 2.66 3.399(12) 150.8 2_666
O7 H22 O6 0.82 2.07 2.837(8) 155.2 2_666
C20 H21 O1 0.96 2.64 3.568(8) 162.7 .
C8 H9 O1 0.93 2.59 3.067(7) 112.2 .
C3 H2 O6 0.93 2.57 3.477(9) 164.8 2_676
O3 H17 O7 0.74(5) 2.03(5) 2.767(6) 172(6) .
O3 H18 O2 0.82(5) 1.97(5) 2.776(6) 169(5) 2_675
O7 H22 O5 0.82 2.66 3.399(12) 150.8 2_666
O7 H22 O6 0.82 2.07 2.837(8) 155.2 2_666
C20 H21 O1 0.96 2.64 3.568(8) 162.7 .
C8 H9 O1 0.93 2.59 3.067(7) 112.2 .
C3 H2 O6 0.93 2.57 3.477(9) 164.8 2_676
C3 H2 O6 0.93 2.57 3.477(9) 164.8 2_676
C8 H9 O1 0.93 2.59 3.067(7) 112.2 .
C20 H21 O1 0.96 2.64 3.568(8) 162.7 .
O7 H22 O6 0.82 2.07 2.837(8) 155.2 2_666
O7 H22 O5 0.82 2.66 3.399(12) 150.8 2_666
O3 H18 O2 0.82(5) 1.97(5) 2.776(6) 169(5) 2_675
O3 H17 O7 0.74(5) 2.03(5) 2.767(6) 172(6) .
C3 H2 O6 0.93 2.57 3.477(9) 164.8 2_676
C8 H9 O1 0.93 2.59 3.067(7) 112.2 .
C20 H21 O1 0.96 2.64 3.568(8) 162.7 .
O7 H22 O6 0.82 2.07 2.837(8) 155.2 2_666
O7 H22 O5 0.82 2.66 3.399(12) 150.8 2_666
O3 H18 O2 0.82(5) 1.97(5) 2.776(6) 169(5) 2_675
O3 H17 O7 0.74(5) 2.03(5) 2.767(6) 172(6) .
C3 H2 O6 0.93 2.57 3.477(9) 164.8 2_676
C8 H9 O1 0.93 2.59 3.067(7) 112.2 .
C20 H21 O1 0.96 2.64 3.568(8) 162.7 .
O7 H22 O6 0.82 2.07 2.837(8) 155.2 2_666
O7 H22 O5 0.82 2.66 3.399(12) 150.8 2_666
O3 H18 O2 0.82(5) 1.97(5) 2.776(6) 169(5) 2_675
O3 H17 O7 0.74(5) 2.03(5) 2.767(6) 172(6) .
C3 H2 O6 0.93 2.57 3.477(9) 164.8 2_676
C8 H9 O1 0.93 2.59 3.067(7) 112.2 .
C20 H21 O1 0.96 2.64 3.568(8) 162.7 .
O7 H22 O6 0.82 2.07 2.837(8) 155.2 2_666
O7 H22 O5 0.82 2.66 3.399(12) 150.8 2_666
O3 H18 O2 0.82(5) 1.97(5) 2.776(6) 169(5) 2_675
O3 H17 O7 0.74(5) 2.03(5) 2.767(6) 172(6) .
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
_geom_torsion_publ_flag
Cu O2 C1 C2 176.0(3) . . . . ?
Cu O2 C1 C5 -4.9(4) . . . . ?
O2 C1 C2 C3 -179.1(4) . . . . ?
C5 C1 C2 C3 1.9(6) . . . . ?
C4 N3 C3 C2 0.4(7) . . . . ?
C7 N3 C3 C2 178.3(4) . . . . ?
C1 C2 C3 N3 -1.4(7) . . . . ?
C3 N3 C4 C5 0.0(6) . . . . ?
C7 N3 C4 C5 -177.8(4) . . . . ?
C3 N3 C4 C6 -179.7(4) . . . . ?
C7 N3 C4 C6 2.5(6) . . . . ?
Cu O1 C5 C4 -174.1(3) . . . . ?
Cu O1 C5 C1 5.9(5) . . . . ?
N3 C4 C5 O1 -179.5(4) . . . . ?
C6 C4 C5 O1 0.3(7) . . . . ?
N3 C4 C5 C1 0.5(6) . . . . ?
C6 C4 C5 C1 -179.8(4) . . . . ?
O2 C1 C5 O1 -0.6(6) . . . . ?
C2 C1 C5 O1 178.6(4) . . . . ?
O2 C1 C5 C4 179.4(4) . . . . ?
C2 C1 C5 C4 -1.4(6) . . . . ?
C17 N2 C18 C14 1.2(6) . . . . ?
Cu N2 C18 C14 -176.8(3) . . . . ?
C17 N2 C18 C19 -176.9(4) . . . . ?
Cu N2 C18 C19 5.2(4) . . . . ?
C18 N2 C17 C16 -0.5(6) . . . . ?
Cu N2 C17 C16 176.9(3) . . . . ?
N2 C17 C16 C15 -0.9(7) . . . . ?
C17 C16 C15 C14 1.8(7) . . . . ?
N2 C18 C14 C15 -0.3(6) . . . . ?
C19 C18 C14 C15 177.7(4) . . . . ?
N2 C18 C14 C13 -178.9(4) . . . . ?
C19 C18 C14 C13 -0.9(6) . . . . ?
C16 C15 C14 C18 -1.2(7) . . . . ?
C16 C15 C14 C13 177.3(4) . . . . ?
C18 C14 C13 C12 1.5(7) . . . . ?
C15 C14 C13 C12 -176.9(5) . . . . ?
C14 C13 C12 C11 -1.2(8) . . . . ?
C13 C12 C11 C19 0.2(7) . . . . ?
C13 C12 C11 C10 179.4(5) . . . . ?
C19 C11 C10 C9 -0.1(7) . . . . ?
C12 C11 C10 C9 -179.3(4) . . . . ?
C11 C10 C9 C8 -0.5(7) . . . . ?
C19 N1 C8 C9 0.4(6) . . . . ?
Cu N1 C8 C9 -177.7(3) . . . . ?
C10 C9 C8 N1 0.3(7) . . . . ?
C8 N1 C19 C11 -1.0(6) . . . . ?
Cu N1 C19 C11 177.4(3) . . . . ?
C8 N1 C19 C18 178.7(4) . . . . ?
Cu N1 C19 C18 -2.9(5) . . . . ?
C10 C11 C19 N1 0.9(6) . . . . ?
C12 C11 C19 N1 -179.9(4) . . . . ?
C10 C11 C19 C18 -178.9(4) . . . . ?
C12 C11 C19 C18 0.4(6) . . . . ?
N2 C18 C19 N1 -1.6(6) . . . . ?
C14 C18 C19 N1 -179.8(4) . . . . ?
N2 C18 C19 C11 178.1(4) . . . . ?
C14 C18 C19 C11 0.0(6) . . . . ?
