#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:25:24 +0300 (Fri, 05 May 2023) $
#$Revision: 283482 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/92/7159210.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_7159210
loop_
_publ_author_name
'Mishra, Atreyee'
'Djoko, Karrera Y.'
'Lee, Yi-Hsuan'
'Lord, Rianne M.'
'Kaul, Grace'
'Akhir, Abdul'
'Saxena, Deepanshi'
'Chopra, Sidharth'
'Walton, James W.'
_publ_section_title
;
 Water-soluble copper pyrithione complexes with cytotoxic and
 antibacterial activity.
;
_journal_issue                   12
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2539
_journal_page_last               2544
_journal_paper_doi               10.1039/d2ob01224c
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C18 H24 Cu N2 O6 S2'
_chemical_formula_sum            'C18 H24 Cu N2 O6 S2'
_chemical_formula_weight         492.05
_chemical_name_systematic
;
Copper di-[5-(2-methoxyethoxy)methyl)pyridine-2-thiolate-N-oxide]
;
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2021-04-07
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-07-06 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                106.784(2)
_cell_angle_beta                 92.454(2)
_cell_angle_gamma                95.446(2)
_cell_formula_units_Z            3
_cell_length_a                   4.2745(2)
_cell_length_b                   16.1974(7)
_cell_length_c                   23.4885(11)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    130.0
_cell_measurement_theta_max      31.56
_cell_measurement_theta_min      2.53
_cell_volume                     1545.73(12)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      130.0
_diffrn_detector                 'Bruker PHOTON III C7 MM CPAD'
_diffrn_detector_area_resol_mean 54.8
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26528
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         1.810
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0627 before and 0.0422 after correction.
The Ratio of minimum to maximum transmission is 0.8731.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       plate
_exptl_crystal_F_000             765
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0399
_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)+(0.0127P)²+1.5411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7137
_reflns_number_total             8894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob01224c2.cif
_cod_data_source_block           CuPyS1_2_21srv195
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7159210.cif.
;
_cod_database_code               7159210
_shelx_shelxl_version_number     2017/1
_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   0.974
_shelx_estimated_absorpt_t_min   0.809
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C11(H11), C12(H12), C14(H14), C20(H20), C21(H21),
 C23(H23)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Cu1 Cu 0.85417(6) 0.76293(2) 0.34951(2) 0.01567(6) Uani 1 1 d . . . . .
S1 S 0.55337(14) 0.68049(3) 0.39237(2) 0.02306(12) Uani 1 1 d . . . . .
S2 S 0.79829(12) 0.66842(3) 0.25830(2) 0.01671(10) Uani 1 1 d . . . . .
O1 O 0.8692(3) 0.85707(9) 0.42347(6) 0.0172(3) Uani 1 1 d . . . . .
O2 O 1.1348(4) 0.83650(9) 0.31771(6) 0.0203(3) Uani 1 1 d . . . . .
O4 O 0.4329(3) 0.95474(9) 0.66546(6) 0.0162(3) Uani 1 1 d . . . . .
O5 O 0.4873(4) 0.82877(10) 0.72691(7) 0.0274(4) Uani 1 1 d . . . . .
O6 O 1.5397(3) 0.92639(10) 0.12246(6) 0.0202(3) Uani 1 1 d . . . . .
O7 O 1.6282(4) 0.89103(11) -0.00799(7) 0.0278(4) Uani 1 1 d . . . . .
N1 N 0.6758(4) 0.84192(11) 0.46428(7) 0.0137(3) Uani 1 1 d . . . . .
N2 N 1.1964(4) 0.80485(11) 0.26010(7) 0.0146(3) Uani 1 1 d . . . . .
C1 C 0.5151(5) 0.76227(13) 0.45602(9) 0.0153(4) Uani 1 1 d . . . . .
C2 C 0.3251(5) 0.75209(13) 0.50150(9) 0.0180(4) Uani 1 1 d . . . . .
H2 H 0.210539 0.697220 0.497354 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3014(5) 0.81931(13) 0.55151(9) 0.0184(4) Uani 1 1 d . . . . .
H3 H 0.173123 0.810768 0.581812 0.022 Uiso 1 1 calc R U . . .
C4 C 0.4673(5) 0.90111(13) 0.55804(9) 0.0152(4) Uani 1 1 d . . . . .
C5 C 0.6548(5) 0.90955(13) 0.51362(8) 0.0146(4) Uani 1 1 d . . . . .
H5 H 0.772594 0.963897 0.517462 0.018 Uiso 1 1 calc R U . . .
C6 C 0.4400(5) 0.97835(13) 0.61143(9) 0.0171(4) Uani 1 1 d . . . . .
H6A H 0.621308 1.022736 0.614758 0.020 Uiso 1 1 calc R U . . .
H6B H 0.245143 1.004272 0.605477 0.020 Uiso 1 1 calc R U . . .
C7 C 0.7277(5) 0.93110(15) 0.68251(10) 0.0207(4) Uani 1 1 d . . . . .
H7A H 0.892960 0.980738 0.689170 0.025 Uiso 1 1 calc R U . . .
H7B H 0.788607 0.882065 0.650298 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6999(5) 0.90535(14) 0.73855(9) 0.0216(4) Uani 1 1 d . . . . .
H8A H 0.909247 0.895027 0.753074 0.026 Uiso 1 1 calc R U . . .
H8B H 0.622570 0.952654 0.769831 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4719(7) 0.79767(18) 0.77752(12) 0.0377(6) Uani 1 1 d . . . . .
H9A H 0.317993 0.745939 0.768419 0.057 Uiso 1 1 calc R U . . .
H9B H 0.407394 0.842793 0.811253 0.057 Uiso 1 1 calc R U . . .
H9C H 0.679615 0.782826 0.787814 0.057 Uiso 1 1 calc R U . . .
C10 C 1.0524(5) 0.72655(13) 0.22581(9) 0.0145(4) Uani 1 1 d . . . . .
C11 C 1.1235(5) 0.69907(13) 0.16577(9) 0.0165(4) Uani 1 1 d . . . . .
H11 H 1.023281 0.645445 0.140344 0.020 Uiso 1 1 calc R U . . .
C12 C 1.3348(5) 0.74831(14) 0.14338(9) 0.0181(4) Uani 1 1 d . . . . .
H12 H 1.382071 0.728562 0.102849 0.022 Uiso 1 1 calc R U . . .
C13 C 1.4812(5) 0.82804(13) 0.18049(9) 0.0163(4) Uani 1 1 d . . . . .
C14 C 1.4071(5) 0.85413(13) 0.23877(9) 0.0157(4) Uani 1 1 d . . . . .
H14 H 1.505253 0.907704 0.264605 0.019 Uiso 1 1 calc R U . . .
C15 C 1.7098(5) 0.88483(15) 0.15776(10) 0.0210(4) Uani 1 1 d . . . . .
H15A H 1.831016 0.928980 0.191683 0.025 Uiso 1 1 calc R U . . .
H15B H 1.859963 0.849422 0.133406 0.025 Uiso 1 1 calc R U . . .
C16 C 1.7496(5) 0.97280(15) 0.09351(10) 0.0247(5) Uani 1 1 d . . . . .
H16A H 1.929740 1.003270 0.122112 0.030 Uiso 1 1 calc R U . . .
H16B H 1.637624 1.017380 0.082499 0.030 Uiso 1 1 calc R U . . .
C17 C 1.8739(5) 0.91646(16) 0.03862(10) 0.0266(5) Uani 1 1 d . . . . .
H17A H 2.054869 0.948841 0.026624 0.032 Uiso 1 1 calc R U . . .
H17B H 1.946697 0.864473 0.046759 0.032 Uiso 1 1 calc R U . . .
C18 C 1.7266(7) 0.83469(16) -0.06037(11) 0.0363(6) Uani 1 1 d . . . . .
H18A H 1.553860 0.819167 -0.091675 0.054 Uiso 1 1 calc R U . . .
H18B H 1.785564 0.782013 -0.052170 0.054 Uiso 1 1 calc R U . . .
H18C H 1.908597 0.863778 -0.073638 0.054 Uiso 1 1 calc R U . . .
Cu2 Cu 0.500000 0.500000 0.000000 0.01525(8) Uani 1 2 d S . P . .
S3 S 0.14979(13) 0.38182(3) -0.01123(2) 0.01907(11) Uani 1 1 d . . . . .
O3 O 0.4854(3) 0.52268(9) 0.08488(6) 0.0177(3) Uani 1 1 d . . . . .
O8 O 0.0847(4) 0.39644(10) 0.27365(6) 0.0225(3) Uani 1 1 d . . . . .
O9 O 0.0569(4) 0.34989(11) 0.41663(7) 0.0289(4) Uani 1 1 d . . . . .
N3 N 0.2696(4) 0.47166(11) 0.10328(7) 0.0142(3) Uani 1 1 d . . . . .
C19 C 0.0934(5) 0.40352(13) 0.06325(9) 0.0148(4) Uani 1 1 d . . . . .
C20 C -0.1263(5) 0.35383(13) 0.08648(9) 0.0186(4) Uani 1 1 d . . . . .
H20 H -0.255590 0.306123 0.059927 0.022 Uiso 1 1 calc R U . . .
C21 C -0.1580(5) 0.37278(13) 0.14665(9) 0.0194(4) Uani 1 1 d . . . . .
H21 H -0.308467 0.338615 0.161406 0.023 Uiso 1 1 calc R U . . .
C22 C 0.0330(5) 0.44287(13) 0.18630(9) 0.0169(4) Uani 1 1 d . . . . .
C23 C 0.2427(5) 0.49102(13) 0.16286(9) 0.0157(4) Uani 1 1 d . . . . .
H23 H 0.372431 0.539105 0.188941 0.019 Uiso 1 1 calc R U . . .
C24 C 0.0057(5) 0.46627(14) 0.25255(9) 0.0209(4) Uani 1 1 d . . . . .
H24A H 0.149627 0.519249 0.272785 0.025 Uiso 1 1 calc R U . . .
H24B H -0.212401 0.478280 0.261674 0.025 Uiso 1 1 calc R U . . .
C25 C 0.0426(6) 0.41559(15) 0.33589(9) 0.0241(5) Uani 1 1 d . . . . .
H25A H -0.176919 0.427722 0.343531 0.029 Uiso 1 1 calc R U . . .
H25B H 0.186141 0.467447 0.358441 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1142(6) 0.33783(15) 0.35566(10) 0.0261(5) Uani 1 1 d . . . . .
H26A H -0.018579 0.285456 0.330589 0.031 Uiso 1 1 calc R U . . .
H26B H 0.337602 0.328358 0.349948 0.031 Uiso 1 1 calc R U . . .
C27 C 0.2838(6) 0.41101(17) 0.45673(10) 0.0320(6) Uani 1 1 d . . . . .
H27A H 0.495723 0.398897 0.444859 0.048 Uiso 1 1 calc R U . . .
H27B H 0.262240 0.406707 0.497171 0.048 Uiso 1 1 calc R U . . .
H27C H 0.250396 0.469676 0.455869 0.048 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'
S S 0.1246 0.1234 '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 95.87(2) . . ?
O1 Cu1 S1 88.11(4) . . ?
O1 Cu1 S2 171.06(5) . . ?
O2 Cu1 S1 175.80(5) . . ?
O2 Cu1 S2 87.33(4) . . ?
O2 Cu1 O1 89.09(6) . . ?
C1 S1 Cu1 95.51(7) . . ?
C10 S2 Cu1 96.76(7) . . ?
N1 O1 Cu1 115.16(11) . . ?
N2 O2 Cu1 116.84(11) . . ?
C7 O4 C6 112.46(15) . . ?
C8 O5 C9 111.57(18) . . ?
C15 O6 C16 111.09(16) . . ?
C18 O7 C17 111.48(19) . . ?
O1 N1 C1 120.97(16) . . ?
O1 N1 C5 116.65(16) . . ?
C5 N1 C1 122.38(17) . . ?
O2 N2 C10 120.73(16) . . ?
O2 N2 C14 116.87(16) . . ?
C14 N2 C10 122.39(17) . . ?
N1 C1 S1 119.47(15) . . ?
N1 C1 C2 116.94(18) . . ?
C2 C1 S1 123.59(15) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.53(19) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.90(19) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C6 121.96(18) . . ?
C5 C4 C3 117.77(18) . . ?
C5 C4 C6 120.26(18) . . ?
N1 C5 C4 121.47(18) . . ?
N1 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
O4 C6 C4 111.87(16) . . ?
O4 C6 H6A 109.2 . . ?
O4 C6 H6B 109.2 . . ?
C4 C6 H6A 109.2 . . ?
C4 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
O4 C7 H7A 109.8 . . ?
O4 C7 H7B 109.8 . . ?
O4 C7 C8 109.37(17) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
O5 C8 C7 109.37(17) . . ?
O5 C8 H8A 109.8 . . ?
O5 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 S2 118.24(15) . . ?
N2 C10 C11 117.25(18) . . ?
C11 C10 S2 124.51(15) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.09(19) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.80(19) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C15 121.73(19) . . ?
C14 C13 C12 118.30(19) . . ?
C14 C13 C15 119.97(19) . . ?
N2 C14 C13 121.14(19) . . ?
N2 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
O6 C15 C13 108.98(17) . . ?
O6 C15 H15A 109.9 . . ?
O6 C15 H15B 109.9 . . ?
C13 C15 H15A 109.9 . . ?
C13 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
O6 C16 H16A 108.8 . . ?
O6 C16 H16B 108.8 . . ?
O6 C16 C17 113.98(19) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
O7 C17 C16 108.68(19) . . ?
O7 C17 H17A 110.0 . . ?
O7 C17 H17B 110.0 . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.3 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S3 Cu2 S3 179.999(18) . 2_665 ?
O3 Cu2 S3 92.14(4) 2_665 . ?
O3 Cu2 S3 87.86(4) . . ?
O3 Cu2 S3 92.14(4) . 2_665 ?
O3 Cu2 S3 87.86(4) 2_665 2_665 ?
O3 Cu2 O3 180.0 2_665 . ?
C19 S3 Cu2 94.98(7) . . ?
N3 O3 Cu2 116.38(11) . . ?
C24 O8 C25 110.16(16) . . ?
C27 O9 C26 113.27(18) . . ?
O3 N3 C19 120.66(16) . . ?
O3 N3 C23 116.75(16) . . ?
C23 N3 C19 122.58(17) . . ?
N3 C19 S3 119.57(15) . . ?
N3 C19 C20 116.74(18) . . ?
C20 C19 S3 123.68(16) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.46(19) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.73(19) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C24 121.58(19) . . ?
C23 C22 C21 117.99(19) . . ?
C23 C22 C24 120.42(19) . . ?
N3 C23 C22 121.48(19) . . ?
N3 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
O8 C24 C22 109.46(17) . . ?
O8 C24 H24A 109.8 . . ?
O8 C24 H24B 109.8 . . ?
C22 C24 H24A 109.8 . . ?
C22 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
O8 C25 H25A 110.0 . . ?
O8 C25 H25B 110.0 . . ?
O8 C25 C26 108.25(18) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
O9 C26 C25 111.48(19) . . ?
O9 C26 H26A 109.3 . . ?
O9 C26 H26B 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
O9 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 2.2384(6) . ?
Cu1 S2 2.2324(6) . ?
Cu1 O1 1.9464(14) . ?
Cu1 O2 1.9332(14) . ?
S1 C1 1.713(2) . ?
S2 C10 1.715(2) . ?
O1 N1 1.352(2) . ?
O2 N2 1.348(2) . ?
O4 C6 1.428(2) . ?
O4 C7 1.425(2) . ?
O5 C8 1.417(3) . ?
O5 C9 1.420(3) . ?
O6 C15 1.426(2) . ?
O6 C16 1.432(3) . ?
O7 C17 1.425(3) . ?
O7 C18 1.411(3) . ?
N1 C1 1.360(2) . ?
N1 C5 1.359(2) . ?
N2 C10 1.362(2) . ?
N2 C14 1.354(3) . ?
C1 C2 1.407(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.367(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(3) . ?
C4 C5 1.372(3) . ?
C4 C6 1.512(3) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.497(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.407(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.403(3) . ?
C13 C14 1.372(3) . ?
C13 C15 1.498(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.500(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Cu2 S3 2.2595(5) 2_665 ?
Cu2 S3 2.2595(5) . ?
Cu2 O3 1.9250(14) 2_665 ?
Cu2 O3 1.9251(14) . ?
S3 C19 1.715(2) . ?
O3 N3 1.348(2) . ?
O8 C24 1.422(2) . ?
O8 C25 1.427(2) . ?
O9 C26 1.424(3) . ?
O9 C27 1.417(3) . ?
N3 C19 1.361(2) . ?
N3 C23 1.356(2) . ?
C19 C20 1.408(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.404(3) . ?
C22 C23 1.368(3) . ?
C22 C24 1.504(3) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.515(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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
O4 C7 C8 O5 65.6(2) . . . . ?
O6 C16 C17 O7 73.7(2) . . . . ?
C3 C4 C6 O4 40.2(3) . . . . ?
C4 C6 O4 C7 69.2(2) . . . . ?
C5 C4 C6 O4 -140.60(19) . . . . ?
C7 C8 O5 C9 175.30(19) . . . . ?
C8 C7 O4 C6 -178.73(17) . . . . ?
C12 C13 C15 O6 75.2(2) . . . . ?
C13 C15 O6 C16 -172.65(17) . . . . ?
C14 C13 C15 O6 -104.0(2) . . . . ?
C16 C17 O7 C18 -177.51(18) . . . . ?
C17 C16 O6 C15 79.6(2) . . . . ?
O8 C25 C26 O9 -176.11(18) . . . . ?
C21 C22 C24 O8 62.8(3) . . . . ?
C22 C24 O8 C25 -176.70(18) . . . . ?
C23 C22 C24 O8 -118.5(2) . . . . ?
C25 C26 O9 C27 -72.3(3) . . . . ?
C26 C25 O8 C24 177.32(19) . . . . ?
