#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/67/7006704.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_7006704
loop_
_publ_author_name
'Benisvy, Laurent'
'Bill, Eckhard'
'Blake, Alexander J.'
'Collison, David'
'Davies, E. Stephen'
'Garner, C. David'
'McArdle, Graeme'
'McInnes, Eric J. L.'
'McMaster, Jonathan'
'Ross, Stephanie H. K.'
'Wilson, Claire'
_publ_section_title
;
 Phenoxyl radicals: H-bonded and coordinated to Cu(II) and Zn(II).
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              258
_journal_page_last               267
_journal_paper_doi               10.1039/b513221p
_journal_year                    2006
_chemical_formula_moiety         'Cu C42 H50 O2 N4, 4(C2 H3 N)'
_chemical_formula_sum            'C50 H62 Cu N8 O2'
_chemical_formula_weight         870.62
_chemical_name_common            (Cu(BzL)2).4CH3CN
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens
'Geometrically calculated; except delta-F synthesis for MeCN'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.968(2)
_cell_angle_beta                 93.835(2)
_cell_angle_gamma                112.255(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0084(3)
_cell_length_b                   13.0262(4)
_cell_length_c                   20.3503(8)
_cell_measurement_reflns_used    27714
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.91
_cell_volume                     2431.90(15)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'COLLECT (Hooft, 1998); DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius kappaCCD area detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.105
_diffrn_reflns_av_sigmaI/netI    0.115
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39596
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.57
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    'Riding model; MeCN rigid rotating group'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9891
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.124
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.086P)²+0.393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.148
_refine_ls_wR_factor_ref         0.176
_reflns_number_gt                5967
_reflns_number_total             9891
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b513221p.txt
_cod_data_source_block           CUBIMO
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2431.9(2)
_cod_database_code               7006704
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.47890(4) 0.47219(4) 0.29997(2) 0.02793(15) Uani 1 1 d . . .
C1 C 0.3425(4) 0.4483(3) 0.16582(17) 0.0281(8) Uani 1 1 d . . .
O1 O 0.4144(3) 0.3211(2) 0.25845(12) 0.0302(6) Uani 1 1 d . . .
N2 N 0.2674(3) 0.4897(2) 0.12457(15) 0.0295(7) Uani 1 1 d . . .
H2A H 0.2350 0.4638 0.0827 0.035 Uiso 1 1 calc R . .
C3 C 0.2509(4) 0.5792(3) 0.15958(18) 0.0287(8) Uani 1 1 d . . .
C4 C 0.3206(3) 0.5916(3) 0.22293(17) 0.0267(8) Uani 1 1 d . . .
N5 N 0.3770(3) 0.5082(2) 0.22623(14) 0.0278(7) Uani 1 1 d . . .
C6 C 0.3270(4) 0.6764(3) 0.27031(19) 0.0319(9) Uani 1 1 d . . .
H6A H 0.3758 0.6860 0.3134 0.038 Uiso 1 1 calc R . .
C7 C 0.2601(4) 0.7466(3) 0.2528(2) 0.0360(9) Uani 1 1 d . . .
H7A H 0.2630 0.8055 0.2846 0.043 Uiso 1 1 calc R . .
C8 C 0.1880(4) 0.7330(3) 0.1894(2) 0.0371(9) Uani 1 1 d . . .
H8A H 0.1424 0.7826 0.1791 0.045 Uiso 1 1 calc R . .
C9 C 0.1816(4) 0.6491(3) 0.14151(19) 0.0339(9) Uani 1 1 d . . .
H9A H 0.1326 0.6394 0.0984 0.041 Uiso 1 1 calc R . .
C10 C 0.3838(4) 0.3559(3) 0.14583(17) 0.0276(8) Uani 1 1 d . . .
C11 C 0.4189(4) 0.2961(3) 0.19436(18) 0.0284(8) Uani 1 1 d . . .
C12 C 0.4578(4) 0.2049(3) 0.17242(18) 0.0306(8) Uani 1 1 d . . .
C13 C 0.4617(4) 0.1820(3) 0.10531(19) 0.0337(9) Uani 1 1 d . . .
H13A H 0.4882 0.1216 0.0911 0.040 Uiso 1 1 calc R . .
C14 C 0.4292(4) 0.2418(3) 0.05618(19) 0.0333(9) Uani 1 1 d . . .
C15 C 0.3891(4) 0.3277(3) 0.07803(18) 0.0314(8) Uani 1 1 d . . .
H15A H 0.3643 0.3690 0.0465 0.038 Uiso 1 1 calc R . .
C16 C 0.4963(4) 0.1355(3) 0.22196(19) 0.0361(9) Uani 1 1 d . . .
C17 C 0.6236(4) 0.2113(4) 0.2737(2) 0.0458(11) Uani 1 1 d . . .
H17A H 0.6467 0.1656 0.3049 0.069 Uiso 1 1 calc R . .
H17B H 0.5957 0.2671 0.2980 0.069 Uiso 1 1 calc R . .
H17C H 0.7090 0.2492 0.2510 0.069 Uiso 1 1 calc R . .
C18 C 0.3628(4) 0.0742(3) 0.2570(2) 0.0429(10) Uani 1 1 d . . .
H18A H 0.2828 0.0264 0.2239 0.064 Uiso 1 1 calc R . .
H18B H 0.3338 0.1289 0.2818 0.064 Uiso 1 1 calc R . .
H18C H 0.3865 0.0281 0.2876 0.064 Uiso 1 1 calc R . .
C19 C 0.5428(5) 0.0465(4) 0.1885(2) 0.0493(11) Uani 1 1 d . . .
H19A H 0.4645 -0.0033 0.1552 0.074 Uiso 1 1 calc R . .
H19B H 0.5631 0.0030 0.2219 0.074 Uiso 1 1 calc R . .
H19C H 0.6304 0.0827 0.1668 0.074 Uiso 1 1 calc R . .
C20 C 0.4429(4) 0.2106(3) -0.01713(19) 0.0381(9) Uani 1 1 d . . .
C21 C 0.4227(5) 0.2927(4) -0.0611(2) 0.0497(11) Uani 1 1 d . . .
H21A H 0.4961 0.3676 -0.0462 0.075 Uiso 1 1 calc R . .
H21B H 0.3256 0.2934 -0.0586 0.075 Uiso 1 1 calc R . .
H21C H 0.4332 0.2702 -0.1071 0.075 Uiso 1 1 calc R . .
C22 C 0.3268(5) 0.0929(4) -0.0410(2) 0.0551(12) Uani 1 1 d . . .
H22A H 0.3345 0.0722 -0.0877 0.083 Uiso 1 1 calc R . .
H22B H 0.2300 0.0931 -0.0366 0.083 Uiso 1 1 calc R . .
H22C H 0.3423 0.0388 -0.0140 0.083 Uiso 1 1 calc R . .
C23 C 0.5933(4) 0.2073(4) -0.0236(2) 0.0473(11) Uani 1 1 d . . .
H23A H 0.6686 0.2815 -0.0086 0.071 Uiso 1 1 calc R . .
H23B H 0.6008 0.1855 -0.0701 0.071 Uiso 1 1 calc R . .
H23C H 0.6065 0.1529 0.0038 0.071 Uiso 1 1 calc R . .
O1A O 0.6109(2) 0.6229(2) 0.32162(12) 0.0307(6) Uani 1 1 d . . .
C1A C 0.6364(4) 0.5015(3) 0.42982(17) 0.0263(8) Uani 1 1 d . . .
N2A N 0.6350(3) 0.4576(2) 0.48803(14) 0.0276(7) Uani 1 1 d . . .
H2AA H 0.6991 0.4877 0.5231 0.033 Uiso 1 1 calc R . .
C3A C 0.5159(4) 0.3576(3) 0.48295(18) 0.0279(8) Uani 1 1 d . . .
C4A C 0.4450(4) 0.3440(3) 0.41942(17) 0.0263(8) Uani 1 1 d . . .
N5A N 0.5227(3) 0.4355(2) 0.38670(14) 0.0265(7) Uani 1 1 d . . .
C6A C 0.3177(4) 0.2516(3) 0.39837(19) 0.0331(9) Uani 1 1 d . . .
H6AA H 0.2669 0.2426 0.3558 0.040 Uiso 1 1 calc R . .
C7A C 0.2677(4) 0.1728(3) 0.44236(19) 0.0350(9) Uani 1 1 d . . .
H7AA H 0.1829 0.1074 0.4289 0.042 Uiso 1 1 calc R . .
C8A C 0.3399(4) 0.1879(3) 0.5060(2) 0.0373(9) Uani 1 1 d . . .
H8AA H 0.3020 0.1328 0.5349 0.045 Uiso 1 1 calc R . .
C9A C 0.4642(4) 0.2805(3) 0.52777(19) 0.0326(9) Uani 1 1 d . . .
H9AA H 0.5123 0.2912 0.5712 0.039 Uiso 1 1 calc R . .
C10A C 0.7522(4) 0.6036(3) 0.41661(17) 0.0267(8) Uani 1 1 d . . .
C11A C 0.7333(4) 0.6597(3) 0.36229(17) 0.0278(8) Uani 1 1 d . . .
C12A C 0.8508(4) 0.7594(3) 0.35199(19) 0.0305(8) Uani 1 1 d . . .
C13A C 0.9747(4) 0.7979(3) 0.39662(18) 0.0298(8) Uani 1 1 d . . .
H13B H 1.0510 0.8659 0.3904 0.036 Uiso 1 1 calc R . .
C14A C 0.9948(4) 0.7427(3) 0.45063(18) 0.0301(8) Uani 1 1 d . . .
C15A C 0.8817(4) 0.6455(3) 0.45950(18) 0.0300(8) Uani 1 1 d . . .
H15B H 0.8916 0.6060 0.4954 0.036 Uiso 1 1 calc R . .
C16A C 0.8406(4) 0.8201(3) 0.29172(19) 0.0331(9) Uani 1 1 d . . .
C17A C 0.9831(4) 0.9203(4) 0.2874(2) 0.0457(11) Uani 1 1 d . . .
H17D H 1.0056 0.9734 0.3276 0.069 Uiso 1 1 calc R . .
H17E H 0.9723 0.9571 0.2486 0.069 Uiso 1 1 calc R . .
H17F H 1.0622 0.8939 0.2832 0.069 Uiso 1 1 calc R . .
C18A C 0.8124(4) 0.7406(3) 0.2272(2) 0.0426(10) Uani 1 1 d . . .
H18D H 0.7222 0.6752 0.2277 0.064 Uiso 1 1 calc R . .
H18E H 0.8935 0.7163 0.2237 0.064 Uiso 1 1 calc R . .
H18F H 0.8036 0.7795 0.1891 0.064 Uiso 1 1 calc R . .
C19A C 0.7198(4) 0.8650(4) 0.2957(2) 0.0461(11) Uani 1 1 d . . .
H19D H 0.6272 0.8031 0.2985 0.069 Uiso 1 1 calc R . .
H19E H 0.7122 0.9008 0.2559 0.069 Uiso 1 1 calc R . .
H19F H 0.7426 0.9198 0.3351 0.069 Uiso 1 1 calc R . .
C20A C 1.1367(4) 0.7927(3) 0.49860(19) 0.0354(9) Uani 1 1 d . . .
C21A C 1.1285(5) 0.8843(4) 0.5478(2) 0.0547(13) Uani 1 1 d . . .
H21D H 1.2180 0.9163 0.5784 0.082 Uiso 1 1 calc R . .
H21E H 1.0453 0.8528 0.5731 0.082 Uiso 1 1 calc R . .
H21F H 1.1168 0.9430 0.5238 0.082 Uiso 1 1 calc R . .
C22A C 1.2689(4) 0.8447(5) 0.4600(2) 0.0608(14) Uani 1 1 d . . .
H22D H 1.3577 0.8759 0.4910 0.091 Uiso 1 1 calc R . .
H22E H 1.2577 0.9042 0.4367 0.091 Uiso 1 1 calc R . .
H22F H 1.2755 0.7869 0.4276 0.091 Uiso 1 1 calc R . .
C23A C 1.1601(4) 0.7042(4) 0.5361(2) 0.0469(11) Uani 1 1 d . . .
H23D H 1.2504 0.7383 0.5660 0.070 Uiso 1 1 calc R . .
H23E H 1.1665 0.6455 0.5045 0.070 Uiso 1 1 calc R . .
H23F H 1.0784 0.6717 0.5621 0.070 Uiso 1 1 calc R . .
N1S N 0.1732(4) 0.4839(3) 0.38444(19) 0.0561(10) Uani 1 1 d D . .
C1S C 0.0862(4) 0.4963(3) 0.3514(2) 0.0422(10) Uani 1 1 d D . .
C2S C -0.0263(4) 0.5126(4) 0.3095(2) 0.0477(11) Uani 1 1 d D . .
H2S1 H -0.1193 0.4500 0.3103 0.072 Uiso 1 1 calc R . .
H2S2 H -0.0006 0.5160 0.2639 0.072 Uiso 1 1 calc R . .
H2S3 H -0.0346 0.5825 0.3261 0.072 Uiso 1 1 calc R . .
N2S N -0.0455(6) 0.3125(5) 0.1582(3) 0.1113(19) Uiso 1 1 d D . .
C3S C -0.0030(6) 0.2598(5) 0.1871(3) 0.0812(17) Uiso 1 1 d D . .
C4S C 0.0514(8) 0.1920(6) 0.2243(4) 0.112(2) Uiso 1 1 d D . .
H4S1 H -0.0102 0.1649 0.2596 0.168 Uiso 1 1 calc R . .
H4S2 H 0.1511 0.2367 0.2439 0.168 Uiso 1 1 calc R . .
H4S3 H 0.0502 0.1282 0.1946 0.168 Uiso 1 1 calc R . .
N3S N 0.1816(4) 0.4553(3) -0.02023(19) 0.0576(10) Uani 1 1 d D . .
C5S C 0.2024(4) 0.4888(3) -0.0699(2) 0.0429(10) Uani 1 1 d D . .
C6S C 0.2308(5) 0.5317(4) -0.1334(2) 0.0499(11) Uani 1 1 d D . .
H6S1 H 0.2425 0.4751 -0.1649 0.075 Uiso 1 1 calc R . .
H6S2 H 0.3200 0.5994 -0.1275 0.075 Uiso 1 1 calc R . .
H6S3 H 0.1493 0.5493 -0.1507 0.075 Uiso 1 1 calc R . .
N4S N -0.0636(8) 0.0411(6) -0.1009(4) 0.138(2) Uiso 1 1 d D . .
C7S C -0.0490(8) 0.1048(6) -0.0557(4) 0.106(2) Uiso 1 1 d D . .
C8S C -0.0220(8) 0.1732(6) 0.0079(4) 0.116(2) Uiso 1 1 d D . .
H8S1 H -0.1009 0.1385 0.0349 0.174 Uiso 1 1 calc R . .
H8S2 H -0.0171 0.2479 0.0007 0.174 Uiso 1 1 calc R . .
H8S3 H 0.0703 0.1792 0.0310 0.174 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
O1A Cu1 O1 155.46(11) . . y
O1A Cu1 N5A 91.86(11) . . y
O1 Cu1 N5A 93.97(11) . . y
O1A Cu1 N5 92.54(11) . . y
O1 Cu1 N5 89.79(11) . . y
N5A Cu1 N5 160.66(12) . . y
N5 C1 N2 110.3(3) . . ?
N5 C1 C10 125.4(3) . . ?
N2 C1 C10 124.2(3) . . ?
C11 O1 Cu1 122.5(2) . . ?
C1 N2 C3 108.5(3) . . ?
N2 C3 C4 106.2(3) . . ?
N2 C3 C9 131.8(3) . . ?
C4 C3 C9 122.0(3) . . ?
C6 C4 C3 120.8(3) . . ?
C6 C4 N5 130.5(3) . . ?
C3 C4 N5 108.7(3) . . ?
C1 N5 C4 106.3(3) . . ?
C1 N5 Cu1 122.8(2) . . ?
C4 N5 Cu1 130.8(2) . . ?
C7 C6 C4 117.7(4) . . ?
C6 C7 C8 121.5(4) . . ?
C9 C8 C7 121.4(4) . . ?
C8 C9 C3 116.6(4) . . ?
C15 C10 C11 121.1(3) . . ?
C15 C10 C1 119.1(3) . . ?
C11 C10 C1 119.9(3) . . ?
O1 C11 C10 122.1(3) . . ?
O1 C11 C12 119.9(3) . . ?
C10 C11 C12 118.0(3) . . ?
C13 C12 C11 118.0(3) . . ?
C13 C12 C16 120.8(3) . . ?
C11 C12 C16 121.2(3) . . ?
C12 C13 C14 124.8(4) . . ?
C15 C14 C13 116.4(3) . . ?
C15 C14 C20 123.7(3) . . ?
C13 C14 C20 119.8(3) . . ?
C14 C15 C10 121.7(3) . . ?
C19 C16 C18 107.0(3) . . ?
C19 C16 C12 112.6(3) . . ?
C18 C16 C12 109.4(3) . . ?
C19 C16 C17 107.1(3) . . ?
C18 C16 C17 110.0(3) . . ?
C12 C16 C17 110.6(3) . . ?
C21 C20 C23 108.8(3) . . ?
C21 C20 C14 112.2(3) . . ?
C23 C20 C14 109.6(3) . . ?
C21 C20 C22 109.1(4) . . ?
C23 C20 C22 108.3(3) . . ?
C14 C20 C22 108.7(3) . . ?
C11A O1A Cu1 126.6(2) . . ?
N5A C1A N2A 110.9(3) . . ?
N5A C1A C10A 126.0(3) . . ?
N2A C1A C10A 123.1(3) . . ?
C1A N2A C3A 108.5(3) . . ?
N2A C3A C9A 131.9(3) . . ?
N2A C3A C4A 105.8(3) . . ?
C9A C3A C4A 122.3(3) . . ?
C6A C4A C3A 120.7(3) . . ?
C6A C4A N5A 130.6(3) . . ?
C3A C4A N5A 108.7(3) . . ?
C1A N5A C4A 106.1(3) . . ?
C1A N5A Cu1 123.9(2) . . ?
C4A N5A Cu1 129.9(2) . . ?
C4A C6A C7A 117.2(3) . . ?
C6A C7A C8A 121.4(4) . . ?
C9A C8A C7A 121.8(4) . . ?
C8A C9A C3A 116.6(4) . . ?
C15A C10A C11A 121.1(3) . . ?
C15A C10A C1A 118.3(3) . . ?
C11A C10A C1A 120.6(3) . . ?
O1A C11A C10A 122.3(3) . . ?
O1A C11A C12A 119.7(3) . . ?
C10A C11A C12A 117.9(3) . . ?
C13A C12A C11A 118.4(3) . . ?
C13A C12A C16A 121.1(3) . . ?
C11A C12A C16A 120.5(3) . . ?
C12A C13A C14A 124.1(3) . . ?
C15A C14A C13A 117.1(3) . . ?
C15A C14A C20A 122.4(3) . . ?
C13A C14A C20A 120.5(3) . . ?
C14A C15A C10A 121.4(3) . . ?
C19A C16A C12A 110.7(3) . . ?
C19A C16A C18A 110.2(3) . . ?
C12A C16A C18A 110.1(3) . . ?
C19A C16A C17A 107.4(3) . . ?
C12A C16A C17A 111.8(3) . . ?
C18A C16A C17A 106.5(3) . . ?
C23A C20A C21A 109.3(4) . . ?
C23A C20A C22A 108.2(3) . . ?
C21A C20A C22A 108.3(4) . . ?
C23A C20A C14A 111.4(3) . . ?
C21A C20A C14A 109.1(3) . . ?
C22A C20A C14A 110.5(3) . . ?
N1S C1S C2S 179.4(5) . . ?
N2S C3S C4S 179.9(11) . . ?
N3S C5S C6S 179.3(5) . . ?
N4S C7S C8S 170.1(9) . . ?
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
Cu1 O1 1.919(2) . y
Cu1 O1A 1.898(2) . y
Cu1 N5 1.947(3) . y
Cu1 N5A 1.933(3) . y
C1 N5 1.346(4) . ?
C1 N2 1.364(4) . ?
C1 C10 1.449(5) . ?
O1 C11 1.325(4) . ?
N2 C3 1.382(5) . ?
C3 C4 1.390(5) . ?
C3 C9 1.396(5) . ?
C4 C6 1.381(5) . ?
C4 N5 1.406(4) . ?
C6 C7 1.378(5) . ?
C7 C8 1.399(6) . ?
C8 C9 1.379(5) . ?
C10 C15 1.407(5) . ?
C10 C11 1.414(5) . ?
C11 C12 1.429(5) . ?
C12 C13 1.379(5) . ?
C12 C16 1.534(5) . ?
C13 C14 1.412(5) . ?
C14 C15 1.374(5) . ?
C14 C20 1.541(5) . ?
C16 C19 1.530(5) . ?
C16 C18 1.532(5) . ?
C16 C17 1.547(6) . ?
C20 C21 1.514(6) . ?
C20 C23 1.536(6) . ?
C20 C22 1.543(6) . ?
O1A C11A 1.329(4) . ?
C1A N5A 1.341(4) . ?
C1A N2A 1.358(4) . ?
C1A C10A 1.456(5) . ?
N2A C3A 1.382(4) . ?
C3A C9A 1.391(5) . ?
C3A C4A 1.396(5) . ?
C4A C6A 1.390(5) . ?
C4A N5A 1.405(4) . ?
C6A C7A 1.391(5) . ?
C7A C8A 1.400(5) . ?
C8A C9A 1.378(5) . ?
C10A C15A 1.403(5) . ?
C10A C11A 1.417(5) . ?
C11A C12A 1.427(5) . ?
C12A C13A 1.383(5) . ?
C12A C16A 1.534(5) . ?
C13A C14A 1.408(5) . ?
C14A C15A 1.377(5) . ?
C14A C20A 1.549(5) . ?
C16A C19A 1.533(5) . ?
C16A C18A 1.540(5) . ?
C16A C17A 1.540(5) . ?
C20A C23A 1.516(6) . ?
C20A C21A 1.521(6) . ?
C20A C22A 1.543(6) . ?
N1S C1S 1.133(4) . ?
C1S C2S 1.458(5) . ?
N2S C3S 1.120(6) . ?
C3S C4S 1.440(6) . ?
N3S C5S 1.136(5) . ?
C5S C6S 1.456(5) . ?
N4S C7S 1.146(6) . ?
C7S C8S 1.454(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139152325
