#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:04:10 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305367 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/00/7720078.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_7720078
loop_
_publ_author_name
'Roy, Amit Saha'
'Ghosh, Sourav'
'Nath, Indranil'
'Caballero, Sergi'
'Escuer, Albert'
'Mayans, Júlia'
'Swain, Shasank Sekhar'
_publ_section_title
;
 Field-induced slow magnetic relaxation, molecular docking and
 antibacterial studies of quasi-isotropic copper(II) (S = ½)
 systems stabilised by tetradentate (ONNO) and tridentate (NNO)-donor
 ligands.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4062
_journal_page_last               4074
_journal_paper_doi               10.1039/d6dt00119j
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C76 H80 Cu4 N8 O20'
_chemical_formula_weight         1679.64
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-10-21 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                98.737(2)
_cell_angle_beta                 90.706(2)
_cell_angle_gamma                100.614(2)
_cell_formula_units_Z            1
_cell_length_a                   8.9072(4)
_cell_length_b                   10.1735(5)
_cell_length_c                   22.3801(11)
_cell_measurement_temperature    100(2)
_cell_volume                     1968.50(16)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            88185
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.612
_diffrn_reflns_theta_min         1.843
_exptl_absorpt_coefficient_mu    1.140
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             868
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         12103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0433P)²+5.2933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1401
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8750
_reflns_number_total             12103
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00119j2.cif
_cod_data_source_block           mo_idcacb058_0m_a_sq_s
_cod_depositor_comments
'Adding full bibliography for 7720075--7720078.cif.'
_cod_database_code               7720078
_shelx_shelxl_version_number     2018/3
_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.
;
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
Cu1A Cu 0.90900(4) 0.54645(4) 0.93973(2) 0.01612(9) Uani 1 1 d . . . . .
O1A O 0.7459(3) 0.6096(3) 1.12976(11) 0.0418(8) Uani 1 1 d . . . . .
O2A O 0.8709(2) 0.5856(2) 1.02502(9) 0.0187(4) Uani 1 1 d . . . . .
O3A O 0.7638(2) 0.3791(2) 0.93213(9) 0.0155(4) Uani 1 1 d . . . . .
O4A O 0.5523(3) 0.1702(2) 0.94260(10) 0.0261(5) Uani 1 1 d . . . . .
N1A N 1.0437(3) 0.7206(3) 0.94093(11) 0.0181(5) Uani 1 1 d . . . . .
N2A N 0.9463(4) 0.5224(4) 0.85410(13) 0.0420(10) Uani 1 1 d . . . . .
C1A C 0.6687(5) 0.6221(5) 1.18542(16) 0.0482(13) Uani 1 1 d . . . . .
H1AA H 0.589552 0.541365 1.185726 0.072 Uiso 1 1 calc R U . . .
H1AB H 0.621253 0.702454 1.189304 0.072 Uiso 1 1 calc R U . . .
H1AC H 0.742344 0.631138 1.219365 0.072 Uiso 1 1 calc R U . . .
C2A C 0.8510(4) 0.7198(4) 1.11888(15) 0.0282(8) Uani 1 1 d . . . . .
C3A C 0.8986(4) 0.8351(4) 1.16108(15) 0.0313(8) Uani 1 1 d . . . . .
H3A H 0.859678 0.840700 1.200538 0.038 Uiso 1 1 calc R U . . .
C4A C 1.0028(4) 0.9420(4) 1.14568(15) 0.0273(7) Uani 1 1 d . . . . .
H4A H 1.036583 1.020583 1.174813 0.033 Uiso 1 1 calc R U . . .
C5A C 1.0579(4) 0.9350(3) 1.08817(14) 0.0226(6) Uani 1 1 d . . . . .
H5A H 1.126967 1.009804 1.077469 0.027 Uiso 1 1 calc R U . . .
C6A C 1.0118(3) 0.8165(3) 1.04498(14) 0.0192(6) Uani 1 1 d . . . . .
C7A C 0.9119(3) 0.7044(3) 1.06038(13) 0.0194(6) Uani 1 1 d . . . . .
C8A C 1.0725(4) 0.8187(3) 0.98567(14) 0.0197(6) Uani 1 1 d . . . . .
H8A H 1.139188 0.899044 0.979005 0.024 Uiso 1 1 calc R U . . .
C9A C 1.1001(7) 0.7407(4) 0.88118(17) 0.0520(14) Uani 1 1 d . . . . .
C10A C 1.0105(7) 0.6628(7) 0.8331(3) 0.0200(12) Uani 0.5 1 d . . P A 1
H10A H 1.072279 0.649602 0.796934 0.024 Uiso 0.5 1 calc R U P A 1
H10B H 0.925580 0.707194 0.822993 0.024 Uiso 0.5 1 calc R U P A 1
C10C C 1.0885(7) 0.6129(6) 0.8418(2) 0.0157(11) Uani 0.5 1 d . . P A 2
H10C H 1.177999 0.571611 0.849115 0.019 Uiso 0.5 1 calc R U P A 2
H10D H 1.086682 0.627056 0.798985 0.019 Uiso 0.5 1 calc R U P A 2
C11A C 0.8889(4) 0.4218(4) 0.81386(14) 0.0334(9) Uani 1 1 d . . . . .
H11A H 0.922258 0.423284 0.773764 0.040 Uiso 1 1 calc R U . . .
C12A C 0.7784(3) 0.3069(3) 0.82441(13) 0.0185(6) Uani 1 1 d . . . . .
C13A C 0.7271(4) 0.2066(3) 0.77396(13) 0.0219(6) Uani 1 1 d . . . . .
H13A H 0.767653 0.217089 0.735548 0.026 Uiso 1 1 calc R U . . .
C14A C 0.6202(4) 0.0948(3) 0.77938(14) 0.0228(6) Uani 1 1 d . . . . .
H14A H 0.587253 0.027721 0.745088 0.027 Uiso 1 1 calc R U . . .
C15A C 0.5595(4) 0.0797(3) 0.83599(14) 0.0224(6) Uani 1 1 d . . . . .
H15A H 0.484925 0.002074 0.840064 0.027 Uiso 1 1 calc R U . . .
C16A C 0.6075(3) 0.1769(3) 0.88568(13) 0.0183(6) Uani 1 1 d . . . . .
C17A C 0.7206(3) 0.2928(3) 0.88234(12) 0.0143(5) Uani 1 1 d . . . . .
C18A C 0.4150(5) 0.0745(4) 0.94703(17) 0.0329(9) Uani 1 1 d . . . . .
H18A H 0.378859 0.088764 0.988266 0.049 Uiso 1 1 calc R U . . .
H18B H 0.435576 -0.017582 0.937445 0.049 Uiso 1 1 calc R U . . .
H18C H 0.336510 0.086780 0.918394 0.049 Uiso 1 1 calc R U . . .
Cu1B Cu 0.60027(4) 0.53885(4) 0.43604(2) 0.01454(9) Uani 1 1 d . . . . .
O1B O 0.7980(3) 0.6246(2) 0.62884(9) 0.0206(4) Uani 1 1 d . . . . .
O2B O 0.6613(2) 0.5897(2) 0.52189(9) 0.0156(4) Uani 1 1 d . . . . .
O3B O 0.6682(2) 0.3699(2) 0.43374(9) 0.0147(4) Uani 1 1 d . . . . .
O4B O 0.7997(3) 0.1697(2) 0.45107(10) 0.0204(4) Uani 1 1 d . . . . .
N1B N 0.5687(3) 0.7202(3) 0.42863(12) 0.0193(5) Uani 1 1 d . . . . .
N2B N 0.5372(3) 0.4995(3) 0.35034(11) 0.0164(5) Uani 1 1 d . . . . .
C1B C 0.8796(4) 0.6430(4) 0.68625(14) 0.0258(7) Uani 1 1 d . . . . .
H1BA H 0.914897 0.559417 0.691131 0.039 Uiso 1 1 calc R U . . .
H1BB H 0.811722 0.665086 0.718880 0.039 Uiso 1 1 calc R U . . .
H1BC H 0.967847 0.717159 0.687847 0.039 Uiso 1 1 calc R U . . .
C2B C 0.7524(3) 0.7367(3) 0.61250(13) 0.0173(6) Uani 1 1 d . . . . .
C3B C 0.7718(4) 0.8612(3) 0.64907(14) 0.0217(6) Uani 1 1 d . . . . .
H3B H 0.811107 0.871416 0.689502 0.026 Uiso 1 1 calc R U . . .
C4B C 0.7338(4) 0.9719(3) 0.62672(15) 0.0231(7) Uani 1 1 d . . . . .
H4B H 0.748020 1.057876 0.651717 0.028 Uiso 1 1 calc R U . . .
C5B C 0.6761(4) 0.9564(3) 0.56878(15) 0.0216(6) Uani 1 1 d . . . . .
H5B H 0.653108 1.032861 0.553437 0.026 Uiso 1 1 calc R U . . .
C6B C 0.6498(3) 0.8292(3) 0.53123(14) 0.0181(6) Uani 1 1 d . . . . .
C7B C 0.6843(3) 0.7142(3) 0.55293(13) 0.0165(6) Uani 1 1 d . . . . .
C8B C 0.5976(3) 0.8255(3) 0.46968(15) 0.0211(6) Uani 1 1 d . . . . .
H8B H 0.583111 0.908748 0.458394 0.025 Uiso 1 1 calc R U . . .
C9B C 0.5424(4) 0.7390(3) 0.36529(14) 0.0214(6) Uani 1 1 d . . . . .
H9BA H 0.640895 0.768508 0.346854 0.026 Uiso 1 1 calc R U . . .
H9BB H 0.478527 0.808521 0.363808 0.026 Uiso 1 1 calc R U . . .
C10B C 0.4609(4) 0.6027(3) 0.33142(14) 0.0197(6) Uani 1 1 d . . . . .
H10E H 0.351737 0.585839 0.341427 0.024 Uiso 1 1 calc R U . . .
H10F H 0.467174 0.601336 0.287201 0.024 Uiso 1 1 calc R U . . .
C11B C 0.5624(3) 0.3998(3) 0.31172(13) 0.0177(6) Uani 1 1 d . . . . .
H11B H 0.528472 0.395664 0.270949 0.021 Uiso 1 1 calc R U . . .
C12B C 0.6380(3) 0.2940(3) 0.32542(13) 0.0162(5) Uani 1 1 d . . . . .
C13B C 0.6656(4) 0.1982(3) 0.27615(14) 0.0206(6) Uani 1 1 d . . . . .
H13B H 0.633600 0.205883 0.236378 0.025 Uiso 1 1 calc R U . . .
C14B C 0.7376(4) 0.0943(3) 0.28482(14) 0.0225(6) Uani 1 1 d . . . . .
H14B H 0.756070 0.031042 0.251200 0.027 Uiso 1 1 calc R U . . .
C15B C 0.7841(4) 0.0816(3) 0.34321(14) 0.0200(6) Uani 1 1 d . . . . .
H15B H 0.833522 0.009242 0.349333 0.024 Uiso 1 1 calc R U . . .
C16B C 0.7581(3) 0.1743(3) 0.39205(13) 0.0164(5) Uani 1 1 d . . . . .
C17B C 0.6854(3) 0.2847(3) 0.38516(13) 0.0141(5) Uani 1 1 d . . . . .
C18B C 0.9115(4) 0.0888(3) 0.46058(14) 0.0214(6) Uani 1 1 d . . . . .
H18D H 0.940153 0.101824 0.503791 0.032 Uiso 1 1 calc R U . . .
H18E H 1.002304 0.116422 0.437876 0.032 Uiso 1 1 calc R U . . .
H18F H 0.868468 -0.006876 0.446550 0.032 Uiso 1 1 calc R U . . .
O7 O 0.6106(3) 0.3928(3) 1.03837(11) 0.0288(5) Uani 1 1 d . . . . .
H7 H 0.635102 0.346488 1.006925 0.043 Uiso 1 1 calc R U . . .
C1 C 0.4801(3) 0.4552(3) 1.02380(14) 0.0193(6) Uani 1 1 d . . . . .
H1A H 0.451159 0.509561 1.060897 0.023 Uiso 1 1 calc R U . . .
H1B H 0.391177 0.383152 1.008985 0.023 Uiso 1 1 calc R U . . .
O8 O 0.8458(3) 0.4021(3) 0.54166(11) 0.0276(5) Uani 1 1 d . . . . .
H8 H 0.807342 0.345146 0.511718 0.041 Uiso 1 1 calc R U . . .
C2 C 1.0020(3) 0.4675(3) 0.52799(13) 0.0182(6) Uani 1 1 d . . . . .
H2A H 1.068233 0.398740 0.521845 0.022 Uiso 1 1 calc R U . . .
H2B H 1.046004 0.536978 0.562680 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 0.0033 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
O3A Cu1A N2A 92.67(11) . . ?
O3A Cu1A O2A 90.63(9) . . ?
N2A Cu1A O2A 175.38(14) . . ?
O3A Cu1A N1A 174.18(10) . . ?
N2A Cu1A N1A 83.83(12) . . ?
O2A Cu1A N1A 92.62(10) . . ?
C2A O1A C1A 117.5(3) . . ?
C7A O2A Cu1A 126.0(2) . . ?
C17A O3A Cu1A 127.04(18) . . ?
C16A O4A C18A 117.1(3) . . ?
C8A N1A C9A 119.8(3) . . ?
C8A N1A Cu1A 127.1(2) . . ?
C9A N1A Cu1A 112.7(2) . . ?
C11A N2A C10C 119.1(3) . . ?
C11A N2A C10A 118.4(3) . . ?
C11A N2A Cu1A 127.5(2) . . ?
C10C N2A Cu1A 110.8(3) . . ?
C10A N2A Cu1A 111.0(3) . . ?
O1A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
O1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O1A C2A C3A 124.0(3) . . ?
O1A C2A C7A 114.1(3) . . ?
C3A C2A C7A 121.9(3) . . ?
C4A C3A C2A 119.9(3) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.1 . . ?
C5A C4A C3A 120.2(3) . . ?
C5A C4A H4A 119.9 . . ?
C3A C4A H4A 119.9 . . ?
C4A C5A C6A 120.3(3) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C7A C6A C5A 120.5(3) . . ?
C7A C6A C8A 122.8(3) . . ?
C5A C6A C8A 116.6(3) . . ?
O2A C7A C6A 125.3(3) . . ?
O2A C7A C2A 117.7(3) . . ?
C6A C7A C2A 116.9(3) . . ?
N1A C8A C6A 125.3(3) . . ?
N1A C8A H8A 117.4 . . ?
C6A C8A H8A 117.4 . . ?
C10A C9A N1A 114.7(4) . . ?
C10C C9A N1A 110.9(3) . . ?
C9A C10A N2A 106.2(4) . . ?
C9A C10A H10A 110.5 . . ?
N2A C10A H10A 110.5 . . ?
C9A C10A H10B 110.5 . . ?
N2A C10A H10B 110.5 . . ?
H10A C10A H10B 108.7 . . ?
C9A C10C N2A 108.6(4) . . ?
C9A C10C H10C 110.0 . . ?
N2A C10C H10C 110.0 . . ?
C9A C10C H10D 110.0 . . ?
N2A C10C H10D 110.0 . . ?
H10C C10C H10D 108.3 . . ?
N2A C11A C12A 125.2(3) . . ?
N2A C11A H11A 117.4 . . ?
C12A C11A H11A 117.4 . . ?
C13A C12A C17A 120.5(3) . . ?
C13A C12A C11A 116.9(3) . . ?
C17A C12A C11A 122.6(3) . . ?
C14A C13A C12A 121.1(3) . . ?
C14A C13A H13A 119.4 . . ?
C12A C13A H13A 119.4 . . ?
C13A C14A C15A 119.5(3) . . ?
C13A C14A H14A 120.3 . . ?
C15A C14A H14A 120.3 . . ?
C16A C15A C14A 120.2(3) . . ?
C16A C15A H15A 119.9 . . ?
C14A C15A H15A 119.9 . . ?
C15A C16A O4A 123.8(3) . . ?
C15A C16A C17A 122.1(3) . . ?
O4A C16A C17A 114.1(3) . . ?
O3A C17A C16A 118.6(2) . . ?
O3A C17A C12A 124.9(3) . . ?
C16A C17A C12A 116.5(3) . . ?
O4A C18A H18A 109.5 . . ?
O4A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
O4A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
O3B Cu1B N1B 168.05(10) . . ?
O3B Cu1B N2B 92.69(10) . . ?
N1B Cu1B N2B 83.56(11) . . ?
O3B Cu1B O2B 90.82(8) . . ?
N1B Cu1B O2B 92.89(10) . . ?
N2B Cu1B O2B 176.44(10) . . ?
C2B O1B C1B 116.8(2) . . ?
C7B O2B Cu1B 125.90(19) . . ?
C17B O3B Cu1B 126.58(18) . . ?
C16B O4B C18B 117.1(2) . . ?
C8B N1B C9B 118.6(3) . . ?
C8B N1B Cu1B 126.6(2) . . ?
C9B N1B Cu1B 113.28(19) . . ?
C11B N2B C10B 120.6(3) . . ?
C11B N2B Cu1B 126.8(2) . . ?
C10B N2B Cu1B 112.52(19) . . ?
O1B C1B H1BA 109.5 . . ?
O1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
O1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
O1B C2B C3B 124.2(3) . . ?
O1B C2B C7B 113.8(3) . . ?
C3B C2B C7B 122.0(3) . . ?
C2B C3B C4B 120.1(3) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 119.7(3) . . ?
C5B C4B H4B 120.1 . . ?
C3B C4B H4B 120.1 . . ?
C4B C5B C6B 121.3(3) . . ?
C4B C5B H5B 119.3 . . ?
C6B C5B H5B 119.3 . . ?
C5B C6B C7B 120.3(3) . . ?
C5B C6B C8B 116.9(3) . . ?
C7B C6B C8B 122.6(3) . . ?
O2B C7B C6B 125.2(3) . . ?
O2B C7B C2B 118.4(3) . . ?
C6B C7B C2B 116.3(3) . . ?
N1B C8B C6B 126.2(3) . . ?
N1B C8B H8B 116.9 . . ?
C6B C8B H8B 116.9 . . ?
N1B C9B C10B 106.9(3) . . ?
N1B C9B H9BA 110.3 . . ?
C10B C9B H9BA 110.3 . . ?
N1B C9B H9BB 110.3 . . ?
C10B C9B H9BB 110.3 . . ?
H9BA C9B H9BB 108.6 . . ?
N2B C10B C9B 107.0(2) . . ?
N2B C10B H10E 110.3 . . ?
C9B C10B H10E 110.3 . . ?
N2B C10B H10F 110.3 . . ?
C9B C10B H10F 110.3 . . ?
H10E C10B H10F 108.6 . . ?
N2B C11B C12B 125.0(3) . . ?
N2B C11B H11B 117.5 . . ?
C12B C11B H11B 117.5 . . ?
C13B C12B C17B 120.4(3) . . ?
C13B C12B C11B 116.9(3) . . ?
C17B C12B C11B 122.7(3) . . ?
C14B C13B C12B 121.0(3) . . ?
C14B C13B H13B 119.5 . . ?
C12B C13B H13B 119.5 . . ?
C13B C14B C15B 119.9(3) . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C16B C15B C14B 120.0(3) . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
O4B C16B C15B 124.0(3) . . ?
O4B C16B C17B 113.9(2) . . ?
C15B C16B C17B 122.1(3) . . ?
O3B C17B C12B 125.2(3) . . ?
O3B C17B C16B 118.2(3) . . ?
C12B C17B C16B 116.6(3) . . ?
O4B C18B H18D 109.5 . . ?
O4B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
O4B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C1 O7 H7 109.5 . . ?
O7 C1 C1 111.1(3) . 2_667 ?
O7 C1 H1A 109.4 . . ?
C1 C1 H1A 109.4 2_667 . ?
O7 C1 H1B 109.4 . . ?
C1 C1 H1B 109.4 2_667 . ?
H1A C1 H1B 108.0 . . ?
C2 O8 H8 109.5 . . ?
O8 C2 C2 110.6(3) . 2_766 ?
O8 C2 H2A 109.5 . . ?
C2 C2 H2A 109.5 2_766 . ?
O8 C2 H2B 109.5 . . ?
C2 C2 H2B 109.5 2_766 . ?
H2A C2 H2B 108.1 . . ?
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
Cu1A O3A 1.922(2) . ?
Cu1A N2A 1.935(3) . ?
Cu1A O2A 1.937(2) . ?
Cu1A N1A 1.944(3) . ?
O1A C2A 1.376(4) . ?
O1A C1A 1.430(4) . ?
O2A C7A 1.327(4) . ?
O3A C17A 1.314(3) . ?
O4A C16A 1.378(3) . ?
O4A C18A 1.431(4) . ?
N1A C8A 1.289(4) . ?
N1A C9A 1.464(4) . ?
N2A C11A 1.279(4) . ?
N2A C10C 1.478(6) . ?
N2A C10A 1.581(7) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A C3A 1.385(5) . ?
C2A C7A 1.421(4) . ?
C3A C4A 1.384(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.379(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.417(4) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.402(5) . ?
C6A C8A 1.441(4) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.382(7) . ?
C9A C10C 1.441(7) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10C H10C 0.9900 . ?
C10C H10D 0.9900 . ?
C11A C12A 1.435(4) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.411(4) . ?
C12A C17A 1.418(4) . ?
C13A C14A 1.364(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.403(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.377(4) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.415(4) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
Cu1B O3B 1.919(2) . ?
Cu1B N1B 1.948(3) . ?
Cu1B N2B 1.952(2) . ?
Cu1B O2B 1.955(2) . ?
O1B C2B 1.375(4) . ?
O1B C1B 1.438(4) . ?
O2B C7B 1.327(4) . ?
O3B C17B 1.313(3) . ?
O4B C16B 1.378(4) . ?
O4B C18B 1.437(4) . ?
N1B C8B 1.285(4) . ?
N1B C9B 1.480(4) . ?
N2B C11B 1.283(4) . ?
N2B C10B 1.462(4) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B C3B 1.380(4) . ?
C2B C7B 1.426(4) . ?
C3B C4B 1.393(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.365(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.410(4) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.415(4) . ?
C6B C8B 1.441(4) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.523(4) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B H10E 0.9900 . ?
C10B H10F 0.9900 . ?
C11B C12B 1.439(4) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.412(4) . ?
C12B C17B 1.419(4) . ?
C13B C14B 1.369(5) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.398(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.383(4) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.422(4) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
O7 C1 1.479(4) . ?
O7 H7 0.8400 . ?
C1 C1 1.509(6) 2_667 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
O8 C2 1.484(4) . ?
O8 H8 0.8400 . ?
C2 C2 1.506(6) 2_766 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
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
C1A O1A C2A C3A 7.6(6) . . . . ?
C1A O1A C2A C7A -174.2(4) . . . . ?
O1A C2A C3A C4A -178.8(4) . . . . ?
C7A C2A C3A C4A 3.2(6) . . . . ?
C2A C3A C4A C5A 0.9(6) . . . . ?
C3A C4A C5A C6A -2.0(5) . . . . ?
C4A C5A C6A C7A -1.1(5) . . . . ?
C4A C5A C6A C8A 178.9(3) . . . . ?
Cu1A O2A C7A C6A -11.3(4) . . . . ?
Cu1A O2A C7A C2A 169.2(2) . . . . ?
C5A C6A C7A O2A -174.6(3) . . . . ?
C8A C6A C7A O2A 5.5(5) . . . . ?
C5A C6A C7A C2A 4.9(4) . . . . ?
C8A C6A C7A C2A -175.0(3) . . . . ?
O1A C2A C7A O2A -4.6(5) . . . . ?
C3A C2A C7A O2A 173.5(3) . . . . ?
O1A C2A C7A C6A 175.8(3) . . . . ?
C3A C2A C7A C6A -6.0(5) . . . . ?
C9A N1A C8A C6A 173.7(4) . . . . ?
Cu1A N1A C8A C6A 1.7(5) . . . . ?
C7A C6A C8A N1A -0.3(5) . . . . ?
C5A C6A C8A N1A 179.8(3) . . . . ?
C8A N1A C9A C10A -150.5(5) . . . . ?
Cu1A N1A C9A C10A 22.6(6) . . . . ?
C8A N1A C9A C10C 166.1(4) . . . . ?
Cu1A N1A C9A C10C -20.8(6) . . . . ?
N1A C9A C10A N2A -35.6(7) . . . . ?
C11A N2A C10A C9A -164.3(5) . . . . ?
Cu1A N2A C10A C9A 34.1(6) . . . . ?
N1A C9A C10C N2A 37.3(6) . . . . ?
C11A N2A C10C C9A 159.3(5) . . . . ?
Cu1A N2A C10C C9A -37.8(5) . . . . ?
C10C N2A C11A C12A 162.5(4) . . . . ?
C10A N2A C11A C12A -155.5(4) . . . . ?
Cu1A N2A C11A C12A 2.7(7) . . . . ?
N2A C11A C12A C13A 179.2(4) . . . . ?
N2A C11A C12A C17A -0.3(7) . . . . ?
C17A C12A C13A C14A 0.6(5) . . . . ?
C11A C12A C13A C14A -178.9(3) . . . . ?
C12A C13A C14A C15A 0.5(5) . . . . ?
C13A C14A C15A C16A -0.1(5) . . . . ?
C14A C15A C16A O4A 179.3(3) . . . . ?
C14A C15A C16A C17A -1.4(5) . . . . ?
C18A O4A C16A C15A -14.8(5) . . . . ?
C18A O4A C16A C17A 166.0(3) . . . . ?
Cu1A O3A C17A C16A -177.7(2) . . . . ?
Cu1A O3A C17A C12A 1.9(4) . . . . ?
C15A C16A C17A O3A -177.9(3) . . . . ?
O4A C16A C17A O3A 1.4(4) . . . . ?
C15A C16A C17A C12A 2.4(4) . . . . ?
O4A C16A C17A C12A -178.3(3) . . . . ?
C13A C12A C17A O3A 178.4(3) . . . . ?
C11A C12A C17A O3A -2.1(5) . . . . ?
C13A C12A C17A C16A -1.9(4) . . . . ?
C11A C12A C17A C16A 177.5(3) . . . . ?
C1B O1B C2B C3B -4.2(4) . . . . ?
C1B O1B C2B C7B 174.7(3) . . . . ?
O1B C2B C3B C4B 174.5(3) . . . . ?
C7B C2B C3B C4B -4.3(5) . . . . ?
C2B C3B C4B C5B 0.6(5) . . . . ?
C3B C4B C5B C6B 1.8(5) . . . . ?
C4B C5B C6B C7B -0.5(5) . . . . ?
C4B C5B C6B C8B -176.3(3) . . . . ?
Cu1B O2B C7B C6B 8.6(4) . . . . ?
Cu1B O2B C7B C2B -169.88(19) . . . . ?
C5B C6B C7B O2B 178.6(3) . . . . ?
C8B C6B C7B O2B -5.9(5) . . . . ?
C5B C6B C7B C2B -2.9(4) . . . . ?
C8B C6B C7B C2B 172.6(3) . . . . ?
O1B C2B C7B O2B 5.0(4) . . . . ?
C3B C2B C7B O2B -176.0(3) . . . . ?
O1B C2B C7B C6B -173.6(2) . . . . ?
C3B C2B C7B C6B 5.4(4) . . . . ?
C9B N1B C8B C6B -169.4(3) . . . . ?
Cu1B N1B C8B C6B -4.5(5) . . . . ?
C5B C6B C8B N1B 179.4(3) . . . . ?
C7B C6B C8B N1B 3.7(5) . . . . ?
C8B N1B C9B C10B -161.5(3) . . . . ?
Cu1B N1B C9B C10B 31.7(3) . . . . ?
C11B N2B C10B C9B -139.5(3) . . . . ?
Cu1B N2B C10B C9B 37.6(3) . . . . ?
N1B C9B C10B N2B -43.4(3) . . . . ?
C10B N2B C11B C12B 179.2(3) . . . . ?
Cu1B N2B C11B C12B 2.6(5) . . . . ?
N2B C11B C12B C13B -175.4(3) . . . . ?
N2B C11B C12B C17B 3.9(5) . . . . ?
C17B C12B C13B C14B 0.3(5) . . . . ?
C11B C12B C13B C14B 179.6(3) . . . . ?
C12B C13B C14B C15B 0.5(5) . . . . ?
C13B C14B C15B C16B -0.4(5) . . . . ?
C18B O4B C16B C15B 17.8(4) . . . . ?
C18B O4B C16B C17B -161.9(3) . . . . ?
C14B C15B C16B O4B 179.9(3) . . . . ?
C14B C15B C16B C17B -0.4(5) . . . . ?
Cu1B O3B C17B C12B -8.6(4) . . . . ?
Cu1B O3B C17B C16B 170.93(19) . . . . ?
C13B C12B C17B O3B 178.5(3) . . . . ?
C11B C12B C17B O3B -0.8(5) . . . . ?
C13B C12B C17B C16B -1.0(4) . . . . ?
C11B C12B C17B C16B 179.7(3) . . . . ?
O4B C16B C17B O3B 1.2(4) . . . . ?
C15B C16B C17B O3B -178.5(3) . . . . ?
O4B C16B C17B C12B -179.2(2) . . . . ?
C15B C16B C17B C12B 1.1(4) . . . . ?
