#------------------------------------------------------------------------------
#$Date: 2019-10-28 18:10:15 +0200 (Mon, 28 Oct 2019) $
#$Revision: 220226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/51/4515108.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_4515108
loop_
_publ_author_name
'Liu, Guo-Cheng'
'Lu, Xue'
'Li, Xiao-Wu'
'Wang, Xiu-Li'
'Xu, Na'
'Li, Yan'
'Lin, Hong-Yan'
'Chen, Yong-Qiang'
_publ_section_title
;
 Metal/Carboxylate-Induced Versatile Structures of Nine 0D → 3D
 Complexes with Different Fluorescent and Electrochemical Behaviors
;
_journal_issue                   17
_journal_name_full               'ACS Omega'
_journal_page_first              17366
_journal_paper_doi               10.1021/acsomega.9b02124
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         'C24 H17 N5 Cu O6 S, 1.25(H2 O)'
_chemical_formula_sum            'C24 H19.5 Cu N5 O7.25 S'
_chemical_formula_weight         589.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                91.391(2)
_cell_angle_beta                 109.448(2)
_cell_angle_gamma                106.198(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7850(9)
_cell_length_b                   9.9253(9)
_cell_length_c                   13.5265(12)
_cell_measurement_reflns_used    2196
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.411
_cell_measurement_theta_min      2.307
_cell_volume                     1179.56(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7372
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.610
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             603
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0555P)²+0.8710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3570
_reflns_number_total             4643
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao9b02124_si_001.cif
_cod_data_source_block           8
_cod_original_formula_sum        'C24 H19.50 Cu N5 O7.25 S'
_cod_database_code               4515108
_shelx_shelxl_version_number     2014/7
_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   0.806
_shelx_estimated_absorpt_t_max   0.864
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
Cu1 Cu 0.31280(5) 0.35024(4) -0.16196(3) 0.02829(14) Uani 1 1 d . . .
S1 S 0.24289(11) -0.15899(10) 0.38685(7) 0.0395(2) Uani 1 1 d . . .
O1 O 0.1572(4) 0.0858(4) 0.2803(3) 0.0847(12) Uani 1 1 d . . .
O2 O 0.2819(3) -0.3614(3) 0.5338(2) 0.0537(8) Uani 1 1 d . . .
O3 O 0.3398(3) 0.1600(2) -0.17461(18) 0.0294(5) Uani 1 1 d . . .
O4 O 0.1533(3) 0.1743(2) -0.3155(2) 0.0471(7) Uani 1 1 d . . .
O5 O 0.3446(4) -0.3289(3) -0.0757(2) 0.0732(10) Uani 1 1 d . . .
O6 O 0.2123(3) -0.5083(2) -0.20349(19) 0.0344(5) Uani 1 1 d . . .
N1 N 0.2056(3) 0.2809(3) -0.0603(2) 0.0337(7) Uani 1 1 d . . .
N2 N 0.2611(3) 0.0677(3) 0.1570(2) 0.0348(7) Uani 1 1 d . . .
H2 H 0.3246 0.0337 0.1420 0.042 Uiso 1 1 calc R U .
N3 N 0.5333(3) -0.3317(3) 0.5749(2) 0.0371(7) Uani 1 1 d . . .
H3 H 0.6103 -0.2917 0.5573 0.044 Uiso 1 1 calc R U .
N4 N 0.4769(3) -0.5599(3) 0.7790(2) 0.0321(6) Uani 1 1 d . . .
N5 N -0.1277(4) -0.3224(4) -0.4959(3) 0.0625(11) Uani 1 1 d . . .
H5A H -0.1685 -0.4127 -0.5089 0.075 Uiso 1 1 calc R U .
H5B H -0.1655 -0.2688 -0.5389 0.075 Uiso 1 1 calc R U .
C1 C 0.0768(4) 0.3071(4) -0.0650(3) 0.0429(9) Uani 1 1 d . . .
H1 H 0.0370 0.3612 -0.1156 0.052 Uiso 1 1 calc R U .
C2 C 0.0016(5) 0.2573(5) 0.0018(3) 0.0521(11) Uani 1 1 d . . .
H2A H -0.0880 0.2772 -0.0042 0.062 Uiso 1 1 calc R U .
C3 C 0.0581(4) 0.1777(4) 0.0780(3) 0.0432(9) Uani 1 1 d . . .
H3A H 0.0078 0.1431 0.1238 0.052 Uiso 1 1 calc R U .
C4 C 0.1920(4) 0.1505(3) 0.0845(3) 0.0306(7) Uani 1 1 d . . .
C5 C 0.2616(4) 0.2039(3) 0.0141(3) 0.0322(8) Uani 1 1 d . . .
H5 H 0.3514 0.1856 0.0184 0.039 Uiso 1 1 calc R U .
C6 C 0.2369(5) 0.0373(4) 0.2473(3) 0.0405(9) Uani 1 1 d . . .
C7 C 0.3246(4) -0.0507(4) 0.3112(3) 0.0326(8) Uani 1 1 d . . .
C8 C 0.4696(4) -0.0503(4) 0.3295(3) 0.0376(8) Uani 1 1 d . . .
H8 H 0.5309 0.0025 0.2956 0.045 Uiso 1 1 calc R U .
C9 C 0.5175(4) -0.1380(4) 0.4050(3) 0.0382(8) Uani 1 1 d . . .
H9 H 0.6139 -0.1495 0.4269 0.046 Uiso 1 1 calc R U .
C10 C 0.4065(4) -0.2042(3) 0.4424(3) 0.0318(8) Uani 1 1 d . . .
C11 C 0.4008(4) -0.3056(3) 0.5209(3) 0.0334(8) Uani 1 1 d . . .
C12 C 0.5581(4) -0.4177(3) 0.6570(3) 0.0307(7) Uani 1 1 d . . .
C13 C 0.6988(4) -0.4399(4) 0.6967(3) 0.0407(9) Uani 1 1 d . . .
H13 H 0.7743 -0.3997 0.6695 0.049 Uiso 1 1 calc R U .
C14 C 0.7253(5) -0.5224(4) 0.7771(3) 0.0468(10) Uani 1 1 d . . .
H14 H 0.8192 -0.5384 0.8047 0.056 Uiso 1 1 calc R U .
C15 C 0.6127(4) -0.5810(4) 0.8162(3) 0.0410(9) Uani 1 1 d . . .
H15 H 0.6315 -0.6370 0.8703 0.049 Uiso 1 1 calc R U .
C16 C 0.4492(4) -0.4794(3) 0.7003(3) 0.0307(7) Uani 1 1 d . . .
H16 H 0.3544 -0.4649 0.6743 0.037 Uiso 1 1 calc R U .
C17 C 0.2246(4) 0.1023(3) -0.2593(3) 0.0278(7) Uani 1 1 d . . .
C18 C 0.1747(4) -0.0560(3) -0.2861(3) 0.0255(7) Uani 1 1 d . . .
C19 C 0.2374(4) -0.1396(3) -0.2146(3) 0.0274(7) Uani 1 1 d . . .
H19 H 0.3157 -0.0982 -0.1510 0.033 Uiso 1 1 calc R U .
C20 C 0.1813(4) -0.2866(3) -0.2397(3) 0.0273(7) Uani 1 1 d . . .
C21 C 0.0636(4) -0.3464(3) -0.3342(3) 0.0308(7) Uani 1 1 d . . .
H21 H 0.0268 -0.4443 -0.3504 0.037 Uiso 1 1 calc R U .
C22 C -0.0007(4) -0.2631(4) -0.4056(3) 0.0343(8) Uani 1 1 d . . .
C23 C 0.0575(4) -0.1166(3) -0.3797(3) 0.0318(8) Uani 1 1 d . . .
H23 H 0.0164 -0.0590 -0.4264 0.038 Uiso 1 1 calc R U .
C24 C 0.2530(4) -0.3793(3) -0.1655(3) 0.0327(8) Uani 1 1 d . . .
O1W O 0.6036(3) 0.0959(3) -0.0678(2) 0.0479(7) Uani 1 1 d . . .
H1A H 0.5091 0.0954 -0.1111 0.057 Uiso 1 1 d R U .
H1B H 0.6376 0.1634 -0.0092 0.057 Uiso 1 1 d R U .
O2W O 0.5000 0.5000 0.0000 0.103(4) Uani 0.5 2 d S . P
H2B H 0.4426 0.5559 -0.0268 0.124 Uiso 0.25 1 d R U P
H2C H 0.5715 0.5418 0.0626 0.124 Uiso 0.25 1 d R U P
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'
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'
S S 0.1246 0.1234 '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'
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
O6 Cu1 O3 154.92(10) 1_565 .
O6 Cu1 N1 94.24(10) 1_565 .
O3 Cu1 N1 87.66(10) . .
O6 Cu1 N4 92.69(10) 1_565 1_564
O3 Cu1 N4 93.06(10) . 1_564
N1 Cu1 N4 161.99(12) . 1_564
O6 Cu1 O4 96.67(9) 1_565 .
O3 Cu1 O4 58.44(9) . .
N1 Cu1 O4 99.52(11) . .
N4 Cu1 O4 96.15(11) 1_564 .
C10 S1 C7 90.70(16) . .
C17 O3 Cu1 99.18(18) . .
C17 O4 Cu1 80.1(2) . .
C24 O6 Cu1 129.6(2) . 1_545
C1 N1 C5 117.7(3) . .
C1 N1 Cu1 122.1(2) . .
C5 N1 Cu1 120.1(2) . .
C6 N2 C4 126.1(3) . .
C6 N2 H2 116.9 . .
C4 N2 H2 116.9 . .
C11 N3 C12 127.0(3) . .
C11 N3 H3 116.5 . .
C12 N3 H3 116.5 . .
C15 N4 C16 119.2(3) . .
C15 N4 Cu1 120.6(2) . 1_546
C16 N4 Cu1 120.2(2) . 1_546
C22 N5 H5A 120.0 . .
C22 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
N1 C1 C2 122.4(3) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C1 C2 C3 120.2(4) . .
C1 C2 H2A 119.9 . .
C3 C2 H2A 119.9 . .
C2 C3 C4 118.2(3) . .
C2 C3 H3A 120.9 . .
C4 C3 H3A 120.9 . .
C5 C4 C3 118.4(3) . .
C5 C4 N2 117.2(3) . .
C3 C4 N2 124.4(3) . .
N1 C5 C4 123.1(3) . .
N1 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
O1 C6 N2 123.2(3) . .
O1 C6 C7 120.4(3) . .
N2 C6 C7 116.2(3) . .
C8 C7 C6 130.2(3) . .
C8 C7 S1 111.9(3) . .
C6 C7 S1 117.5(3) . .
C7 C8 C9 113.0(3) . .
C7 C8 H8 123.5 . .
C9 C8 H8 123.5 . .
C10 C9 C8 112.1(3) . .
C10 C9 H9 124.0 . .
C8 C9 H9 124.0 . .
C9 C10 C11 132.6(3) . .
C9 C10 S1 112.3(3) . .
C11 C10 S1 115.1(3) . .
O2 C11 N3 123.2(3) . .
O2 C11 C10 120.2(3) . .
N3 C11 C10 116.6(3) . .
C13 C12 C16 118.4(3) . .
C13 C12 N3 118.3(3) . .
C16 C12 N3 123.3(3) . .
C14 C13 C12 119.1(3) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C15 C14 C13 119.7(3) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
N4 C15 C14 121.8(3) . .
N4 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
N4 C16 C12 121.8(3) . .
N4 C16 H16 119.1 . .
C12 C16 H16 119.1 . .
O4 C17 O3 121.0(3) . .
O4 C17 C18 120.5(3) . .
O3 C17 C18 118.4(3) . .
C23 C18 C19 120.7(3) . .
C23 C18 C17 118.3(3) . .
C19 C18 C17 120.8(3) . .
C18 C19 C20 119.0(3) . .
C18 C19 H19 120.5 . .
C20 C19 H19 120.5 . .
C21 C20 C19 119.7(3) . .
C21 C20 C24 120.4(3) . .
C19 C20 C24 119.9(3) . .
C20 C21 C22 121.4(3) . .
C20 C21 H21 119.3 . .
C22 C21 H21 119.3 . .
N5 C22 C21 121.6(3) . .
N5 C22 C23 120.0(3) . .
C21 C22 C23 118.1(3) . .
C18 C23 C22 121.0(3) . .
C18 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
O5 C24 O6 124.5(3) . .
O5 C24 C20 120.7(3) . .
O6 C24 C20 114.7(3) . .
H1A O1W H1B 109.6 . .
H2B O2W H2C 110.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O6 1.922(2) 1_565
Cu1 O3 1.990(2) .
Cu1 N1 2.017(3) .
Cu1 N4 2.025(3) 1_564
Cu1 O4 2.438(3) .
S1 C10 1.716(4) .
S1 C7 1.720(3) .
O1 C6 1.212(4) .
O2 C11 1.213(4) .
O3 C17 1.288(4) .
O4 C17 1.235(4) .
O5 C24 1.234(4) .
O6 C24 1.269(4) .
N1 C1 1.338(4) .
N1 C5 1.342(4) .
N2 C6 1.345(4) .
N2 C4 1.415(4) .
N2 H2 0.8600 .
N3 C11 1.360(4) .
N3 C12 1.414(4) .
N3 H3 0.8600 .
N4 C15 1.333(5) .
N4 C16 1.347(4) .
N5 C22 1.389(5) .
N5 H5A 0.8600 .
N5 H5B 0.8600 .
C1 C2 1.365(5) .
C1 H1 0.9300 .
C2 C3 1.377(5) .
C2 H2A 0.9300 .
C3 C4 1.385(5) .
C3 H3A 0.9300 .
C4 C5 1.381(4) .
C5 H5 0.9300 .
C6 C7 1.486(5) .
C7 C8 1.355(5) .
C8 C9 1.405(5) .
C8 H8 0.9300 .
C9 C10 1.360(5) .
C9 H9 0.9300 .
C10 C11 1.484(4) .
C12 C13 1.384(5) .
C12 C16 1.387(5) .
C13 C14 1.376(5) .
C13 H13 0.9300 .
C14 C15 1.371(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.505(4) .
C18 C23 1.375(5) .
C18 C19 1.388(4) .
C19 C20 1.397(4) .
C19 H19 0.9300 .
C20 C21 1.383(5) .
C20 C24 1.511(4) .
C21 C22 1.391(5) .
C21 H21 0.9300 .
C22 C23 1.393(5) .
C23 H23 0.9300 .
O1W H1A 0.9132 .
O1W H1B 0.9284 .
O2W H2B 0.8963 .
O2W H2C 0.8974 .
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
O1W H1A O3 0.91 1.89 2.762(3) 160 .
O1W H1B O5 0.93 1.91 2.801(4) 159 2_655
O2W H2B O5 0.90 1.70 2.595(3) 176 1_565
N2 H2 O1W 0.86 2.02 2.831(4) 158 2_655
N5 H5A O2 0.86 2.17 3.025(4) 175 2_545
N5 H5B O4 0.86 2.23 2.949(4) 142 2_554
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
C5 N1 C1 C2 -0.7(6) .
Cu1 N1 C1 C2 178.2(3) .
N1 C1 C2 C3 0.4(7) .
C1 C2 C3 C4 0.1(6) .
C2 C3 C4 C5 -0.3(6) .
C2 C3 C4 N2 -178.4(4) .
C6 N2 C4 C5 161.7(4) .
C6 N2 C4 C3 -20.2(6) .
C1 N1 C5 C4 0.4(5) .
Cu1 N1 C5 C4 -178.5(3) .
C3 C4 C5 N1 0.1(5) .
N2 C4 C5 N1 178.3(3) .
C4 N2 C6 O1 -4.5(7) .
C4 N2 C6 C7 -179.3(3) .
O1 C6 C7 C8 -137.3(5) .
N2 C6 C7 C8 37.6(6) .
O1 C6 C7 S1 34.8(5) .
N2 C6 C7 S1 -150.2(3) .
C10 S1 C7 C8 -0.4(3) .
C10 S1 C7 C6 -173.9(3) .
C6 C7 C8 C9 172.7(4) .
S1 C7 C8 C9 0.1(4) .
C7 C8 C9 C10 0.3(5) .
C8 C9 C10 C11 179.7(4) .
C8 C9 C10 S1 -0.6(4) .
C7 S1 C10 C9 0.5(3) .
C7 S1 C10 C11 -179.7(3) .
C12 N3 C11 O2 -4.2(6) .
C12 N3 C11 C10 176.4(3) .
C9 C10 C11 O2 -172.7(4) .
S1 C10 C11 O2 7.5(5) .
C9 C10 C11 N3 6.8(6) .
S1 C10 C11 N3 -173.0(3) .
C11 N3 C12 C13 175.1(3) .
C11 N3 C12 C16 -5.7(5) .
C16 C12 C13 C14 0.2(5) .
N3 C12 C13 C14 179.5(3) .
C12 C13 C14 C15 0.0(6) .
C16 N4 C15 C14 0.3(5) .
Cu1 N4 C15 C14 179.4(3) 1_546
C13 C14 C15 N4 -0.3(6) .
C15 N4 C16 C12 -0.1(5) .
Cu1 N4 C16 C12 -179.2(2) 1_546
C13 C12 C16 N4 -0.2(5) .
N3 C12 C16 N4 -179.5(3) .
Cu1 O4 C17 O3 -10.2(3) .
Cu1 O4 C17 C18 167.4(3) .
Cu1 O3 C17 O4 12.5(3) .
Cu1 O3 C17 C18 -165.1(2) .
O4 C17 C18 C23 6.2(5) .
O3 C17 C18 C23 -176.2(3) .
O4 C17 C18 C19 -168.9(3) .
O3 C17 C18 C19 8.7(4) .
C23 C18 C19 C20 1.0(5) .
C17 C18 C19 C20 175.9(3) .
C18 C19 C20 C21 -0.7(5) .
C18 C19 C20 C24 177.0(3) .
C19 C20 C21 C22 0.0(5) .
C24 C20 C21 C22 -177.7(3) .
C20 C21 C22 N5 -174.0(3) .
C20 C21 C22 C23 0.5(5) .
C19 C18 C23 C22 -0.5(5) .
C17 C18 C23 C22 -175.6(3) .
N5 C22 C23 C18 174.3(3) .
C21 C22 C23 C18 -0.3(5) .
Cu1 O6 C24 O5 -21.3(5) 1_545
Cu1 O6 C24 C20 158.0(2) 1_545
C21 C20 C24 O5 -171.0(4) .
C19 C20 C24 O5 11.2(5) .
C21 C20 C24 O6 9.6(5) .
C19 C20 C24 O6 -168.2(3) .
