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#$Date: 2024-09-06 04:43:58 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294606 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063406.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_7063406
loop_
_publ_author_name
'Ahmad, Reyaz'
'Choudhary, Mukesh'
_publ_section_title
;
 Design and synthesis of copper(ii) and nickel(ii) complexes as potential
 inhibitors against SARS-CoV-2 viral RNA binding protein and Omicron RBD
 protein
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15053
_journal_page_last               15076
_journal_paper_doi               10.1039/D4NJ02753A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C28 H28 Cu N6 O2 S2'
_chemical_formula_sum            'C28 H28 Cu N6 O2 S2'
_chemical_formula_weight         608.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.778(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.619(3)
_cell_length_b                   13.029(3)
_cell_length_c                   14.861(4)
_cell_measurement_reflns_used    7345
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.68
_cell_volume                     2612.7(11)
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2233
_diffrn_reflns_av_unetI/netI     0.1416
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31863
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.299
_diffrn_reflns_theta_min         2.464
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4711
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0721
_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)+(0.0627P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2952
_reflns_number_total             4711
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj02753a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7063406--7063407.cif.'
_cod_database_code               7063406
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.958
_shelx_estimated_absorpt_t_min   0.808
_olex2_refinement_description
;
1. Restrained distances
 N3-H3N = N6-H6N
 0.88 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C15(H15),
 C17(H17), C19(H19), C20(H20), C22(H22), C24(H24), C25(H25)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cu1 Cu 0.57005(5) 0.61649(6) 0.56546(5) 0.0181(2) Uani 1 1 d . . . . .
S1 S 0.45823(11) 0.50854(13) 0.61639(12) 0.0234(4) Uani 1 1 d . . . . .
S2 S 0.68146(11) 0.73925(13) 0.54329(11) 0.0240(4) Uani 1 1 d . . . . .
O1 O 1.2894(3) 0.2712(3) 0.7131(3) 0.0237(10) Uani 1 1 d . . . . .
O2 O -0.1504(3) 0.9507(3) 0.4080(3) 0.0213(10) Uani 1 1 d . . . . .
N1 N 0.6710(3) 0.5193(4) 0.6314(3) 0.0211(12) Uani 1 1 d . . . . .
N2 N 0.6431(4) 0.4369(4) 0.6811(3) 0.0205(12) Uani 1 1 d . . . . .
N3 N 0.5125(4) 0.3491(4) 0.7206(4) 0.0219(12) Uani 1 1 d D . . . .
H3N H 0.4504(19) 0.333(5) 0.710(4) 0.026 Uiso 1 1 d D U . . .
N4 N 0.4698(3) 0.7181(4) 0.5039(3) 0.0192(12) Uani 1 1 d . . . . .
N5 N 0.5002(3) 0.8077(4) 0.4666(3) 0.0188(12) Uani 1 1 d . . . . .
N6 N 0.6332(4) 0.9062(4) 0.4473(4) 0.0273(14) Uani 1 1 d D . . . .
H6N H 0.693(2) 0.917(5) 0.474(4) 0.033 Uiso 1 1 d D U . . .
C1 C 0.7658(4) 0.5276(5) 0.6271(4) 0.0233(15) Uani 1 1 d . . . . .
H1 H 0.782134 0.585457 0.593211 0.028 Uiso 1 1 calc R U . . .
C2 C 0.8516(4) 0.4664(5) 0.6634(4) 0.0214(15) Uani 1 1 d . . . . .
C3 C 0.9393(4) 0.4922(5) 0.6308(4) 0.0179(14) Uani 1 1 d . . . . .
H3 H 0.939499 0.549444 0.591261 0.021 Uiso 1 1 calc R U . . .
C4 C 1.0281(4) 0.4367(5) 0.6541(4) 0.0167(13) Uani 1 1 d . . . . .
C5 C 1.1151(4) 0.4621(5) 0.6158(4) 0.0192(14) Uani 1 1 d . . . . .
H5 H 1.114848 0.518190 0.574926 0.023 Uiso 1 1 calc R U . . .
C6 C 1.1981(4) 0.4058(5) 0.6378(4) 0.0217(15) Uani 1 1 d . . . . .
H6 H 1.256573 0.423297 0.612907 0.026 Uiso 1 1 calc R U . . .
C7 C 1.1991(4) 0.3209(5) 0.6976(4) 0.0207(14) Uani 1 1 d . . . . .
C8 C 1.1174(4) 0.2952(5) 0.7358(4) 0.0214(14) Uani 1 1 d . . . . .
H8 H 1.119776 0.239367 0.777220 0.026 Uiso 1 1 calc R U . . .
C9 C 1.0278(4) 0.3524(4) 0.7136(4) 0.0156(13) Uani 1 1 d . . . . .
C10 C 0.9397(4) 0.3296(5) 0.7501(4) 0.0227(15) Uani 1 1 d . . . . .
H10 H 0.939920 0.275558 0.793064 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8543(5) 0.3833(5) 0.7252(4) 0.0258(15) Uani 1 1 d . . . . .
H11 H 0.795884 0.364766 0.749705 0.031 Uiso 1 1 calc R U . . .
C12 C 1.2936(5) 0.1803(5) 0.7661(5) 0.0286(17) Uani 1 1 d . . . . .
H12A H 1.277953 0.196572 0.826909 0.043 Uiso 1 1 calc R U . . .
H12B H 1.360373 0.150997 0.770803 0.043 Uiso 1 1 calc R U . . .
H12C H 1.245429 0.130574 0.736987 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5462(4) 0.4269(5) 0.6752(4) 0.0177(14) Uani 1 1 d . . . . .
C14 C 0.5768(5) 0.2718(5) 0.7672(4) 0.0277(16) Uani 1 1 d . . . . .
H14A H 0.616522 0.240195 0.724353 0.041 Uiso 1 1 calc R U . . .
H14B H 0.536641 0.219125 0.791869 0.041 Uiso 1 1 calc R U . . .
H14C H 0.620924 0.303930 0.816870 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3757(4) 0.7036(5) 0.4985(4) 0.0225(15) Uani 1 1 d . . . . .
H15 H 0.358155 0.638617 0.520521 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2905(4) 0.7680(5) 0.4650(4) 0.0195(14) Uani 1 1 d . . . . .
C17 C 0.2011(4) 0.7308(5) 0.4862(4) 0.0184(14) Uani 1 1 d . . . . .
H17 H 0.199786 0.666687 0.516373 0.022 Uiso 1 1 calc R U . . .
C18 C 0.1121(4) 0.7860(5) 0.4638(4) 0.0175(14) Uani 1 1 d . . . . .
C19 C 0.0218(4) 0.7546(5) 0.4932(4) 0.0184(14) Uani 1 1 d . . . . .
H19 H 0.020125 0.692891 0.526989 0.022 Uiso 1 1 calc R U . . .
C20 C -0.0619(4) 0.8110(5) 0.4741(4) 0.0211(15) Uani 1 1 d . . . . .
H20 H -0.121585 0.789363 0.494871 0.025 Uiso 1 1 calc R U . . .
C21 C -0.0599(4) 0.9011(5) 0.4236(4) 0.0179(14) Uani 1 1 d . . . . .
C22 C 0.0241(4) 0.9353(5) 0.3929(4) 0.0200(14) Uani 1 1 d . . . . .
H22 H 0.022916 0.996436 0.357847 0.024 Uiso 1 1 calc R U . . .
C23 C 0.1127(4) 0.8791(5) 0.4136(4) 0.0182(14) Uani 1 1 d . . . . .
C24 C 0.2048(4) 0.9132(5) 0.3897(4) 0.0217(15) Uani 1 1 d . . . . .
H24 H 0.206516 0.973994 0.354614 0.026 Uiso 1 1 calc R U . . .
C25 C 0.2910(4) 0.8611(5) 0.4156(4) 0.0220(15) Uani 1 1 d . . . . .
H25 H 0.351699 0.887343 0.400355 0.026 Uiso 1 1 calc R U . . .
C26 C -0.1535(5) 1.0435(5) 0.3566(5) 0.0259(16) Uani 1 1 d . . . . .
H26A H -0.101443 1.090117 0.384282 0.039 Uiso 1 1 calc R U . . .
H26B H -0.218317 1.076245 0.356136 0.039 Uiso 1 1 calc R U . . .
H26C H -0.142695 1.027883 0.294214 0.039 Uiso 1 1 calc R U . . .
C27 C 0.5975(4) 0.8218(5) 0.4813(4) 0.0181(14) Uani 1 1 d . . . . .
C28 C 0.5716(5) 0.9805(5) 0.3927(5) 0.0327(18) Uani 1 1 d . . . . .
H28A H 0.537036 0.946477 0.338674 0.049 Uiso 1 1 calc R U . . .
H28B H 0.613314 1.035741 0.374107 0.049 Uiso 1 1 calc R U . . .
H28C H 0.522899 1.009240 0.428595 0.049 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'
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
_geom_angle_publ_flag
S2 Cu1 S1 168.12(7) . . ?
N1 Cu1 S1 83.89(15) . . ?
N1 Cu1 S2 95.05(15) . . ?
N1 Cu1 N4 177.6(2) . . ?
N4 Cu1 S1 96.51(14) . . ?
N4 Cu1 S2 84.06(15) . . ?
C13 S1 Cu1 95.6(2) . . ?
C27 S2 Cu1 96.2(2) . . ?
C7 O1 C12 116.9(5) . . ?
C21 O2 C26 116.5(4) . . ?
N2 N1 Cu1 121.7(4) . . ?
C1 N1 Cu1 122.4(4) . . ?
C1 N1 N2 115.8(5) . . ?
C13 N2 N1 112.7(5) . . ?
C13 N3 H3N 119(4) . . ?
C13 N3 C14 122.9(5) . . ?
C14 N3 H3N 116(4) . . ?
N5 N4 Cu1 120.9(4) . . ?
C15 N4 Cu1 122.4(4) . . ?
C15 N4 N5 116.7(5) . . ?
C27 N5 N4 113.5(5) . . ?
C27 N6 H6N 109(5) . . ?
C27 N6 C28 123.3(5) . . ?
C28 N6 H6N 126(5) . . ?
N1 C1 H1 113.4 . . ?
N1 C1 C2 133.3(6) . . ?
C2 C1 H1 113.4 . . ?
C3 C2 C1 115.1(5) . . ?
C3 C2 C11 117.5(6) . . ?
C11 C2 C1 127.4(5) . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.6(6) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C5 121.0(6) . . ?
C9 C4 C3 118.5(5) . . ?
C9 C4 C5 120.4(5) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(6) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(6) . . ?
C7 C6 H6 119.6 . . ?
O1 C7 C6 113.8(5) . . ?
C8 C7 O1 125.1(6) . . ?
C8 C7 C6 121.1(6) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(6) . . ?
C9 C8 H8 120.1 . . ?
C4 C9 C8 118.4(5) . . ?
C4 C9 C10 118.7(5) . . ?
C10 C9 C8 122.9(6) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.6(6) . . ?
C11 C10 H10 119.2 . . ?
C2 C11 H11 119.5 . . ?
C10 C11 C2 121.0(6) . . ?
C10 C11 H11 119.5 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 S1 126.0(5) . . ?
N2 C13 N3 116.9(5) . . ?
N3 C13 S1 117.1(4) . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15 113.8 . . ?
N4 C15 C16 132.4(6) . . ?
C16 C15 H15 113.8 . . ?
C17 C16 C15 113.8(5) . . ?
C17 C16 C25 118.9(5) . . ?
C25 C16 C15 127.4(5) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.5(6) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 122.3(6) . . ?
C17 C18 C23 119.5(5) . . ?
C19 C18 C23 118.2(5) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.3(6) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(5) . . ?
C21 C20 H20 120.3 . . ?
O2 C21 C20 113.6(5) . . ?
C22 C21 O2 124.1(6) . . ?
C22 C21 C20 122.3(6) . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.3(6) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C18 119.5(5) . . ?
C22 C23 C24 122.8(6) . . ?
C24 C23 C18 117.7(5) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.9(6) . . ?
C25 C24 H24 119.1 . . ?
C16 C25 H25 119.8 . . ?
C24 C25 C16 120.5(5) . . ?
C24 C25 H25 119.8 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 S2 124.9(5) . . ?
N5 C27 N6 117.5(6) . . ?
N6 C27 S2 117.7(4) . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 S1 2.2765(17) . ?
Cu1 S2 2.2593(18) . ?
Cu1 N1 2.023(5) . ?
Cu1 N4 2.028(5) . ?
N1 N2 1.385(7) . ?
N3 H3N 0.86(2) . ?
N4 N5 1.380(7) . ?
N6 H6N 0.87(2) . ?
C1 N1 1.305(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.456(8) . ?
C2 C3 1.390(8) . ?
C2 C11 1.417(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(8) . ?
C4 C5 1.422(8) . ?
C4 C9 1.410(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.350(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.418(9) . ?
C7 O1 1.381(7) . ?
C7 C8 1.358(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.431(8) . ?
C9 C10 1.414(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(8) . ?
C11 H11 0.9500 . ?
C12 O1 1.418(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 S1 1.745(6) . ?
C13 N2 1.316(7) . ?
C13 N3 1.334(7) . ?
C14 N3 1.448(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N4 1.287(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.464(8) . ?
C16 C17 1.385(8) . ?
C16 C25 1.418(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.410(8) . ?
C18 C19 1.420(8) . ?
C18 C23 1.424(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.354(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(8) . ?
C21 O2 1.384(7) . ?
C21 C22 1.362(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.410(8) . ?
C23 C24 1.421(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.365(8) . ?
C25 H25 0.9500 . ?
C26 O2 1.427(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 S2 1.741(6) . ?
C27 N5 1.325(7) . ?
C27 N6 1.330(8) . ?
C28 N6 1.454(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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
_geom_hbond_publ_flag
N3 H3N O1 0.86(2) 2.34(3) 3.191(6) 167(6) 1_455 yes
N6 H6N O2 0.87(2) 2.50(5) 3.134(6) 130(5) 1_655 yes
C1 H1 S2 0.95 2.48 3.176(7) 129.7 . yes
C6 H6 S1 0.95 2.96 3.840(6) 155.4 1_655 yes
C12 H12C O2 0.98 2.59 3.471(8) 150.2 3_666 yes
C15 H15 S1 0.95 2.50 3.203(6) 131.2 . yes
C20 H20 S2 0.95 2.94 3.888(6) 173.2 1_455 yes
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
Cu1 N1 N2 C13 3.9(7) . . . . ?
Cu1 N4 N5 C27 -4.5(6) . . . . ?
S1 C13 N2 N1 -2.5(8) . . . . ?
S1 C13 N3 C14 175.8(5) . . . . ?
S2 C27 N5 N4 -1.4(7) . . . . ?
S2 C27 N6 C28 178.7(5) . . . . ?
O1 C7 C8 C9 -179.5(5) . . . . ?
O2 C21 C22 C23 179.3(5) . . . . ?
N1 C1 C2 C3 169.9(7) . . . . ?
N1 C1 C2 C11 -8.2(12) . . . . ?
N2 C13 S1 Cu1 0.3(6) . . . . ?
N2 C13 N3 C14 -6.2(9) . . . . ?
N3 C13 S1 Cu1 178.1(4) . . . . ?
N3 C13 N2 N1 179.6(5) . . . . ?
N4 C15 C16 C17 -169.1(7) . . . . ?
N4 C15 C16 C25 10.6(11) . . . . ?
N5 C27 S2 Cu1 5.4(6) . . . . ?
N5 C27 N6 C28 -2.4(9) . . . . ?
N6 C27 S2 Cu1 -175.8(5) . . . . ?
N6 C27 N5 N4 179.7(5) . . . . ?
C1 N1 N2 C13 -173.5(5) . . . . ?
C1 C2 C3 C4 -175.8(6) . . . . ?
C1 C2 C11 C10 176.8(6) . . . . ?
C2 C1 N1 Cu1 -176.6(6) . . . . ?
C2 C1 N1 N2 0.9(10) . . . . ?
C2 C3 C4 C5 176.7(6) . . . . ?
C2 C3 C4 C9 -0.6(9) . . . . ?
C3 C2 C11 C10 -1.3(10) . . . . ?
C3 C4 C5 C6 -178.4(6) . . . . ?
C3 C4 C9 C8 178.9(5) . . . . ?
C3 C4 C9 C10 -2.5(8) . . . . ?
C4 C5 C6 C7 0.9(9) . . . . ?
C4 C9 C10 C11 3.8(9) . . . . ?
C5 C4 C9 C8 1.6(8) . . . . ?
C5 C4 C9 C10 -179.9(6) . . . . ?
C5 C6 C7 O1 179.8(6) . . . . ?
C5 C6 C7 C8 -1.4(9) . . . . ?
C6 C7 O1 C12 -174.7(5) . . . . ?
C6 C7 C8 C9 1.9(9) . . . . ?
C7 C8 C9 C4 -2.0(8) . . . . ?
C7 C8 C9 C10 179.5(6) . . . . ?
C8 C7 O1 C12 6.6(9) . . . . ?
C8 C9 C10 C11 -177.7(6) . . . . ?
C9 C4 C5 C6 -1.1(9) . . . . ?
C9 C10 C11 C2 -1.9(10) . . . . ?
C11 C2 C3 C4 2.6(9) . . . . ?
C15 N4 N5 C27 174.6(5) . . . . ?
C15 C16 C17 C18 176.3(5) . . . . ?
C15 C16 C25 C24 -179.4(6) . . . . ?
C16 C15 N4 Cu1 174.2(5) . . . . ?
C16 C15 N4 N5 -4.9(10) . . . . ?
C16 C17 C18 C19 -173.2(6) . . . . ?
C16 C17 C18 C23 3.8(9) . . . . ?
C17 C16 C25 C24 0.3(9) . . . . ?
C17 C18 C19 C20 177.3(6) . . . . ?
C17 C18 C23 C22 -178.7(6) . . . . ?
C17 C18 C23 C24 -1.1(8) . . . . ?
C18 C19 C20 C21 0.7(9) . . . . ?
C18 C23 C24 C25 -1.9(9) . . . . ?
C19 C18 C23 C22 -1.6(8) . . . . ?
C19 C18 C23 C24 176.0(5) . . . . ?
C19 C20 C21 O2 179.4(5) . . . . ?
C19 C20 C21 C22 -0.4(9) . . . . ?
C20 C21 O2 C26 -179.9(5) . . . . ?
C20 C21 C22 C23 -1.0(9) . . . . ?
C21 C22 C23 C18 2.0(9) . . . . ?
C21 C22 C23 C24 -175.5(6) . . . . ?
C22 C21 O2 C26 -0.2(8) . . . . ?
C22 C23 C24 C25 175.6(6) . . . . ?
C23 C18 C19 C20 0.3(9) . . . . ?
C23 C24 C25 C16 2.3(10) . . . . ?
C25 C16 C17 C18 -3.4(9) . . . . ?
