#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:56:35 +0200 (Fri 06 de Sep de 2024) $
#$Revision: 294581 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/65/7716532.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_7716532
loop_
_publ_author_name
'Penki, Venkata Sai Sashankh'
'Chu, Yu-Ting'
'Chen, Hsing-Yin'
'Sudewi, Sri'
'Li, Chien-Hung'
'Huang, Genin Gary'
'Hsu, Sodio C. N.'
_publ_section_title
;
 Steric and electronic influence on Cu-Cu short contacts in
 β-thioketiminato tricopper(I) clusters.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13160
_journal_page_last               13173
_journal_paper_doi               10.1039/d4dt01549e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C33 H33 Cu3 N6 O6 S3, C H2 Cl2'
_chemical_formula_sum            'C34 H35 Cl2 Cu3 N6 O6 S3'
_chemical_formula_weight         981.38
_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     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2jmgvh
_audit_creation_date             2024-03-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-03-22 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                102.293(2)
_cell_angle_beta                 107.274(2)
_cell_angle_gamma                114.886(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8659(8)
_cell_length_b                   14.5520(10)
_cell_length_c                   14.7553(8)
_cell_measurement_reflns_used    9332
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      2.50
_cell_volume                     2203.5(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            64947
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.440
_diffrn_reflns_theta_min         2.503
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1136 before and 0.0801 after correction.
The Ratio of minimum to maximum transmission is 0.7711.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.074
_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     493
_refine_ls_number_reflns         8118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0451
_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)+(0.0451P)²+2.4216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5811
_reflns_number_total             8118
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01549e2.cif
_cod_data_source_block           d24948
_cod_depositor_comments
'Adding full bibliography for 7716532--7716537.cif.'
_cod_database_code               7716532
_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.
;
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.792
_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:
 C01L(H01W,H01X)
2.b Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00S(H00S), C00U(H00U), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C013(H013), C015(H015), C016(H016), C017(H017), C019(H019), C01A(H01D),
 C01B(H01E), C01C(H01F), C01F(H01M)
2.c Idealised Me refined as rotating group:
 C018(H01A,H01B,H01C), C01D(H01G,H01H,H01I), C01E(H01J,H01K,H01L), C01G(H01N,
 H01O,H01P), C01H(H01Q,H01R,H01S), C01K(H01T,H01U,H01V)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
Cu01 Cu 0.76534(5) 0.31292(4) 0.87585(4) 0.04057(15) Uani 1 1 d . . . . .
Cu02 Cu 0.57457(5) 0.12048(4) 0.70285(4) 0.04073(15) Uani 1 1 d . . . . .
Cu03 Cu 0.60319(5) 0.13914(4) 0.90057(4) 0.04036(15) Uani 1 1 d . . . . .
S004 S 0.80308(10) 0.26491(10) 1.01110(8) 0.0434(3) Uani 1 1 d . . . . .
S005 S 0.76376(10) 0.24691(10) 0.72576(8) 0.0471(3) Uani 1 1 d . . . . .
S006 S 0.54108(11) -0.00737(10) 0.76764(8) 0.0462(3) Uani 1 1 d . . . . .
Cl07 Cl 0.70910(19) 0.49375(14) 0.38452(13) 0.1045(6) Uani 1 1 d . . . . .
Cl8 Cl 0.9709(2) 0.6255(2) 0.5355(2) 0.1597(10) Uani 1 1 d . . . . .
N009 N 0.5035(3) 0.1788(3) 0.9617(2) 0.0388(8) Uani 1 1 d . . . . .
N00A N 0.4028(3) 0.0758(3) 0.6060(2) 0.0382(8) Uani 1 1 d . . . . .
N00C N 0.7642(3) 0.4479(3) 0.8749(3) 0.0420(8) Uani 1 1 d . . . . .
O00D O 0.3812(4) 0.4177(3) 0.4122(3) 0.0694(10) Uani 1 1 d . . . . .
N10 N 0.7861(5) 0.6794(4) 1.2446(3) 0.0611(11) Uani 1 1 d . . . . .
O2 O 0.6850(4) 0.6626(4) 1.2462(3) 0.0808(12) Uani 1 1 d . . . . .
O3 O -0.0678(4) -0.1126(3) 0.6281(3) 0.0826(12) Uani 1 1 d . . . . .
O00H O 0.8890(4) 0.7425(4) 1.3184(3) 0.0908(13) Uani 1 1 d . . . . .
N11 N -0.0187(4) -0.1238(4) 0.7062(3) 0.0602(11) Uani 1 1 d . . . . .
O1 O 0.4070(4) 0.3181(4) 0.2985(3) 0.0904(14) Uani 1 1 d . . . . .
C00K C 0.7719(4) 0.5107(4) 0.9673(3) 0.0403(10) Uani 1 1 d . . . . .
N12 N 0.3967(4) 0.3415(4) 0.3784(3) 0.0586(11) Uani 1 1 d . . . . .
C00M C 0.3690(4) 0.1066(4) 0.9023(3) 0.0395(10) Uani 1 1 d . . . . .
C00N C 0.4002(4) 0.1431(3) 0.5483(3) 0.0348(9) Uani 1 1 d . . . . .
C00O C 0.2970(4) -0.0096(4) 0.5863(3) 0.0417(10) Uani 1 1 d . . . . .
C00P C 0.5492(4) 0.2614(4) 1.0472(3) 0.0419(10) Uani 1 1 d . . . . .
C00Q C 0.7818(4) 0.6219(4) 1.1480(3) 0.0463(11) Uani 1 1 d . . . . .
C00R C 0.1747(4) 0.0518(4) 0.7599(3) 0.0480(11) Uani 1 1 d . . . . .
H00R H 0.129013 0.065385 0.706100 0.058 Uiso 1 1 calc R U . . .
C00S C 0.2883(4) -0.0864(4) 0.6377(3) 0.0479(11) Uani 1 1 d . . . . .
H00S H 0.203333 -0.143424 0.616200 0.057 Uiso 1 1 calc R U . . .
O00T O -0.0747(4) -0.2009(4) 0.7264(3) 0.0971(15) Uani 1 1 d . . . . .
C00U C 0.3029(4) 0.1264(4) 0.8231(3) 0.0454(11) Uani 1 1 d . . . . .
H00U H 0.345854 0.191425 0.812296 0.054 Uiso 1 1 calc R U . . .
C00V C 0.1150(4) -0.0415(4) 0.7763(3) 0.0470(11) Uani 1 1 d . . . . .
C00W C 0.7894(4) 0.3430(3) 1.1103(3) 0.0412(10) Uani 1 1 d . . . . .
C00X C 0.8932(4) 0.6374(4) 1.1441(4) 0.0529(12) Uani 1 1 d . . . . .
H00X H 0.972647 0.686193 1.202925 0.064 Uiso 1 1 calc R U . . .
C00Y C 0.6841(4) 0.3360(4) 1.1148(3) 0.0437(10) Uani 1 1 d . . . . .
H00Y H 0.701004 0.391147 1.174357 0.052 Uiso 1 1 calc R U . . .
C00Z C 0.8873(4) 0.5802(4) 1.0525(3) 0.0516(12) Uani 1 1 d . . . . .
H00Z H 0.963185 0.589126 1.048673 0.062 Uiso 1 1 calc R U . . .
C010 C 0.3753(5) -0.0931(4) 0.7088(3) 0.0475(11) Uani 1 1 d . . . . .
C011 C 0.7488(4) 0.3349(4) 0.6642(3) 0.0485(12) Uani 1 1 d . . . . .
C012 C 0.7671(4) 0.4878(4) 0.8039(3) 0.0464(11) Uani 1 1 d . . . . .
C013 C 0.3049(4) 0.0106(4) 0.9169(3) 0.0472(11) Uani 1 1 d . . . . .
H013 H 0.349608 -0.003581 0.970782 0.057 Uiso 1 1 calc R U . . .
C014 C 0.4006(4) 0.2732(4) 0.4393(3) 0.0450(11) Uani 1 1 d . . . . .
C015 C 0.1785(4) -0.0635(4) 0.8546(3) 0.0516(12) Uani 1 1 d . . . . .
H015 H 0.134864 -0.128774 0.864800 0.062 Uiso 1 1 calc R U . . .
C016 C 0.7530(4) 0.4284(4) 0.7036(3) 0.0523(12) Uani 1 1 d . . . . .
H016 H 0.745295 0.463743 0.656934 0.063 Uiso 1 1 calc R U . . .
C017 C 0.4169(4) 0.2448(4) 0.5941(3) 0.0425(10) Uani 1 1 d . . . . .
H017 H 0.428927 0.269400 0.663431 0.051 Uiso 1 1 calc R U . . .
C018 C 0.4594(5) 0.2820(4) 1.0847(4) 0.0598(13) Uani 1 1 d . . . . .
H01A H 0.423418 0.228147 1.113412 0.090 Uiso 1 1 calc R U . . .
H01B H 0.390453 0.274580 1.026686 0.090 Uiso 1 1 calc R U . . .
H01C H 0.506672 0.356408 1.137982 0.090 Uiso 1 1 calc R U . . .
C019 C 0.3872(5) 0.1082(4) 0.4479(3) 0.0530(12) Uani 1 1 d . . . . .
H019 H 0.377959 0.039171 0.417101 0.064 Uiso 1 1 calc R U . . .
C01A C 0.6665(5) 0.5520(4) 1.0648(4) 0.0609(14) Uani 1 1 d . . . . .
H01D H 0.590734 0.542300 1.069328 0.073 Uiso 1 1 calc R U . . .
C01B C 0.6609(4) 0.4956(4) 0.9739(4) 0.0570(13) Uani 1 1 d . . . . .
H01E H 0.580968 0.446227 0.915678 0.068 Uiso 1 1 calc R U . . .
C01C C 0.4160(4) 0.3108(4) 0.5391(3) 0.0480(11) Uani 1 1 d . . . . .
H01F H 0.425859 0.380186 0.569362 0.058 Uiso 1 1 calc R U . . .
C01D C 0.9163(5) 0.4237(4) 1.2019(3) 0.0620(14) Uani 1 1 d . . . . .
H01G H 0.975327 0.470670 1.179562 0.093 Uiso 1 1 calc R U . . .
H01H H 0.950929 0.383539 1.232865 0.093 Uiso 1 1 calc R U . . .
H01I H 0.905265 0.469478 1.252977 0.093 Uiso 1 1 calc R U . . .
C01E C 0.1703(5) -0.0401(5) 0.5052(4) 0.0660(15) Uani 1 1 d . . . . .
H01J H 0.153692 -0.088098 0.438437 0.099 Uiso 1 1 calc R U . . .
H01K H 0.172642 0.026756 0.500281 0.099 Uiso 1 1 calc R U . . .
H01L H 0.102420 -0.078880 0.524403 0.099 Uiso 1 1 calc R U . . .
C01F C 0.3878(5) 0.1745(4) 0.3932(4) 0.0557(13) Uani 1 1 d . . . . .
H01M H 0.379541 0.151913 0.324838 0.067 Uiso 1 1 calc R U . . .
C01G C 0.3300(5) -0.1902(4) 0.7403(4) 0.0686(15) Uani 1 1 d . . . . .
H01N H 0.361480 -0.237133 0.717281 0.103 Uiso 1 1 calc R U . . .
H01O H 0.236762 -0.232793 0.708522 0.103 Uiso 1 1 calc R U . . .
H01P H 0.362668 -0.163455 0.815488 0.103 Uiso 1 1 calc R U . . .
C01H C 0.7394(6) 0.2986(5) 0.5564(4) 0.0762(17) Uani 1 1 d . . . . .
H01Q H 0.729833 0.349246 0.524994 0.114 Uiso 1 1 calc R U . . .
H01R H 0.665376 0.224103 0.514528 0.114 Uiso 1 1 calc R U . . .
H01S H 0.816864 0.299006 0.559968 0.114 Uiso 1 1 calc R U . . .
C01K C 0.7856(6) 0.6005(5) 0.8211(4) 0.0799(18) Uani 1 1 d . . . . .
H01T H 0.829841 0.632741 0.782092 0.120 Uiso 1 1 calc R U . . .
H01U H 0.836583 0.647623 0.894710 0.120 Uiso 1 1 calc R U . . .
H01V H 0.702495 0.594587 0.797797 0.120 Uiso 1 1 calc R U . . .
C01L C 0.8281(6) 0.6189(5) 0.4852(4) 0.0771(17) Uani 1 1 d . . . . .
H01W H 0.839932 0.678846 0.460136 0.093 Uiso 1 1 calc R U . . .
H01X H 0.800899 0.630850 0.540556 0.093 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'
Cl Cl 0.1484 0.1585 '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
Cu03 Cu01 Cu02 60.428(19) . . ?
S004 Cu01 Cu02 107.14(4) . . ?
S004 Cu01 Cu03 52.26(3) . . ?
S005 Cu01 Cu02 50.82(3) . . ?
S005 Cu01 Cu03 106.46(4) . . ?
S005 Cu01 S004 129.70(5) . . ?
N00C Cu01 Cu02 115.52(10) . . ?
N00C Cu01 Cu03 129.69(10) . . ?
N00C Cu01 S004 126.70(10) . . ?
N00C Cu01 S005 102.32(10) . . ?
Cu03 Cu02 Cu01 58.001(18) . . ?
S005 Cu02 Cu01 50.66(3) . . ?
S005 Cu02 Cu03 104.06(4) . . ?
S006 Cu02 Cu01 102.38(4) . . ?
S006 Cu02 Cu03 51.23(3) . . ?
S006 Cu02 S005 124.86(5) . . ?
N00A Cu02 Cu01 132.15(10) . . ?
N00A Cu02 Cu03 114.38(9) . . ?
N00A Cu02 S005 130.38(10) . . ?
N00A Cu02 S006 103.85(10) . . ?
Cu01 Cu03 Cu02 61.571(19) . . ?
S004 Cu03 Cu01 53.10(3) . . ?
S004 Cu03 Cu02 108.93(3) . . ?
S006 Cu03 Cu01 105.58(4) . . ?
S006 Cu03 Cu02 51.25(3) . . ?
S006 Cu03 S004 125.53(5) . . ?
N009 Cu03 Cu01 110.09(10) . . ?
N009 Cu03 Cu02 123.07(9) . . ?
N009 Cu03 S004 103.64(10) . . ?
N009 Cu03 S006 130.25(11) . . ?
Cu03 S004 Cu01 74.63(4) . . ?
C00W S004 Cu01 110.68(14) . . ?
C00W S004 Cu03 103.73(15) . . ?
Cu01 S005 Cu02 78.51(4) . . ?
C011 S005 Cu01 104.94(17) . . ?
C011 S005 Cu02 110.36(15) . . ?
Cu03 S006 Cu02 77.52(4) . . ?
C010 S006 Cu02 103.72(15) . . ?
C010 S006 Cu03 110.77(15) . . ?
C00M N009 Cu03 113.3(2) . . ?
C00P N009 Cu03 126.3(3) . . ?
C00P N009 C00M 120.4(3) . . ?
C00N N00A Cu02 114.4(3) . . ?
C00O N00A Cu02 126.7(3) . . ?
C00O N00A C00N 118.8(3) . . ?
C00K N00C Cu01 113.9(3) . . ?
C012 N00C Cu01 127.5(3) . . ?
C012 N00C C00K 118.4(4) . . ?
O2 N10 C00Q 117.9(5) . . ?
O00H N10 O2 123.4(5) . . ?
O00H N10 C00Q 118.7(4) . . ?
O3 N11 C00V 118.1(4) . . ?
O00T N11 O3 122.8(4) . . ?
O00T N11 C00V 119.0(4) . . ?
C00Z C00K N00C 120.6(4) . . ?
C00Z C00K C01B 119.8(4) . . ?
C01B C00K N00C 119.5(4) . . ?
O00D N12 C014 117.0(4) . . ?
O1 N12 O00D 124.7(4) . . ?
O1 N12 C014 118.3(4) . . ?
C00U C00M N009 120.1(4) . . ?
C00U C00M C013 119.2(4) . . ?
C013 C00M N009 120.4(4) . . ?
C017 C00N N00A 119.9(3) . . ?
C017 C00N C019 120.2(4) . . ?
C019 C00N N00A 119.8(4) . . ?
N00A C00O C00S 123.7(4) . . ?
N00A C00O C01E 122.3(4) . . ?
C00S C00O C01E 114.0(4) . . ?
N009 C00P C00Y 124.2(4) . . ?
N009 C00P C018 120.2(4) . . ?
C00Y C00P C018 115.5(4) . . ?
C00X C00Q N10 119.4(4) . . ?
C01A C00Q N10 118.8(4) . . ?
C01A C00Q C00X 121.7(4) . . ?
C00U C00R H00R 120.5 . . ?
C00V C00R H00R 120.5 . . ?
C00V C00R C00U 118.9(4) . . ?
C00O C00S H00S 113.3 . . ?
C010 C00S C00O 133.4(4) . . ?
C010 C00S H00S 113.3 . . ?
C00M C00U H00U 119.9 . . ?
C00R C00U C00M 120.3(4) . . ?
C00R C00U H00U 119.9 . . ?
C00R C00V N11 119.3(4) . . ?
C00R C00V C015 122.1(4) . . ?
C015 C00V N11 118.6(4) . . ?
C00Y C00W S004 128.7(3) . . ?
C00Y C00W C01D 119.0(4) . . ?
C01D C00W S004 112.2(3) . . ?
C00Q C00X H00X 120.6 . . ?
C00Q C00X C00Z 118.8(4) . . ?
C00Z C00X H00X 120.6 . . ?
C00P C00Y H00Y 113.4 . . ?
C00W C00Y C00P 133.1(4) . . ?
C00W C00Y H00Y 113.4 . . ?
C00K C00Z C00X 120.2(4) . . ?
C00K C00Z H00Z 119.9 . . ?
C00X C00Z H00Z 119.9 . . ?
C00S C010 S006 128.6(4) . . ?
C00S C010 C01G 118.4(4) . . ?
C01G C010 S006 112.9(4) . . ?
C016 C011 S005 127.8(3) . . ?
C016 C011 C01H 119.6(5) . . ?
C01H C011 S005 112.5(4) . . ?
N00C C012 C016 123.4(4) . . ?
N00C C012 C01K 121.2(4) . . ?
C016 C012 C01K 115.4(4) . . ?
C00M C013 H013 119.6 . . ?
C015 C013 C00M 120.7(4) . . ?
C015 C013 H013 119.6 . . ?
C01C C014 N12 119.2(4) . . ?
C01F C014 N12 118.1(4) . . ?
C01F C014 C01C 122.7(4) . . ?
C00V C015 H015 120.6 . . ?
C013 C015 C00V 118.8(4) . . ?
C013 C015 H015 120.6 . . ?
C011 C016 C012 133.2(4) . . ?
C011 C016 H016 113.4 . . ?
C012 C016 H016 113.4 . . ?
C00N C017 H017 119.9 . . ?
C00N C017 C01C 120.2(4) . . ?
C01C C017 H017 119.9 . . ?
C00P C018 H01A 109.5 . . ?
C00P C018 H01B 109.5 . . ?
C00P C018 H01C 109.5 . . ?
H01A C018 H01B 109.5 . . ?
H01A C018 H01C 109.5 . . ?
H01B C018 H01C 109.5 . . ?
C00N C019 H019 120.1 . . ?
C01F C019 C00N 119.7(4) . . ?
C01F C019 H019 120.1 . . ?
C00Q C01A H01D 120.3 . . ?
C00Q C01A C01B 119.4(4) . . ?
C01B C01A H01D 120.3 . . ?
C00K C01B H01E 120.0 . . ?
C01A C01B C00K 120.1(4) . . ?
C01A C01B H01E 120.0 . . ?
C014 C01C C017 118.3(4) . . ?
C014 C01C H01F 120.9 . . ?
C017 C01C H01F 120.9 . . ?
C00W C01D H01G 109.5 . . ?
C00W C01D H01H 109.5 . . ?
C00W C01D H01I 109.5 . . ?
H01G C01D H01H 109.5 . . ?
H01G C01D H01I 109.5 . . ?
H01H C01D H01I 109.5 . . ?
C00O C01E H01J 109.5 . . ?
C00O C01E H01K 109.5 . . ?
C00O C01E H01L 109.5 . . ?
H01J C01E H01K 109.5 . . ?
H01J C01E H01L 109.5 . . ?
H01K C01E H01L 109.5 . . ?
C014 C01F C019 118.8(4) . . ?
C014 C01F H01M 120.6 . . ?
C019 C01F H01M 120.6 . . ?
C010 C01G H01N 109.5 . . ?
C010 C01G H01O 109.5 . . ?
C010 C01G H01P 109.5 . . ?
H01N C01G H01O 109.5 . . ?
H01N C01G H01P 109.5 . . ?
H01O C01G H01P 109.5 . . ?
C011 C01H H01Q 109.5 . . ?
C011 C01H H01R 109.5 . . ?
C011 C01H H01S 109.5 . . ?
H01Q C01H H01R 109.5 . . ?
H01Q C01H H01S 109.5 . . ?
H01R C01H H01S 109.5 . . ?
C012 C01K H01T 109.5 . . ?
C012 C01K H01U 109.5 . . ?
C012 C01K H01V 109.5 . . ?
H01T C01K H01U 109.5 . . ?
H01T C01K H01V 109.5 . . ?
H01U C01K H01V 109.5 . . ?
Cl07 C01L H01W 109.0 . . ?
Cl07 C01L H01X 109.0 . . ?
Cl8 C01L Cl07 112.8(3) . . ?
Cl8 C01L H01W 109.0 . . ?
Cl8 C01L H01X 109.0 . . ?
H01W C01L H01X 107.8 . . ?
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
Cu01 Cu02 2.7987(8) . ?
Cu01 Cu03 2.6990(7) . ?
Cu01 S004 2.2384(11) . ?
Cu01 S005 2.2089(12) . ?
Cu01 N00C 1.973(4) . ?
Cu02 Cu03 2.7680(7) . ?
Cu02 S005 2.2139(13) . ?
Cu02 S006 2.2110(12) . ?
Cu02 N00A 1.967(3) . ?
Cu03 S004 2.2135(13) . ?
Cu03 S006 2.2104(12) . ?
Cu03 N009 1.970(3) . ?
S004 C00W 1.754(4) . ?
S005 C011 1.761(5) . ?
S006 C010 1.749(5) . ?
Cl07 C01L 1.738(6) . ?
Cl8 C01L 1.716(6) . ?
N009 C00M 1.429(5) . ?
N009 C00P 1.305(5) . ?
N00A C00N 1.431(5) . ?
N00A C00O 1.292(5) . ?
N00C C00K 1.421(5) . ?
N00C C012 1.303(5) . ?
O00D N12 1.236(5) . ?
N10 O2 1.226(5) . ?
N10 O00H 1.214(5) . ?
N10 C00Q 1.464(6) . ?
O3 N11 1.219(5) . ?
N11 O00T 1.207(5) . ?
N11 C00V 1.465(6) . ?
O1 N12 1.217(5) . ?
C00K C00Z 1.376(6) . ?
C00K C01B 1.386(6) . ?
N12 C014 1.480(6) . ?
C00M C00U 1.390(6) . ?
C00M C013 1.394(6) . ?
C00N C017 1.383(6) . ?
C00N C019 1.394(5) . ?
C00O C00S 1.464(6) . ?
C00O C01E 1.514(6) . ?
C00P C00Y 1.453(6) . ?
C00P C018 1.526(6) . ?
C00Q C00X 1.375(6) . ?
C00Q C01A 1.364(6) . ?
C00R H00R 0.9500 . ?
C00R C00U 1.384(6) . ?
C00R C00V 1.365(6) . ?
C00S H00S 0.9500 . ?
C00S C010 1.342(6) . ?
C00U H00U 0.9500 . ?
C00V C015 1.386(6) . ?
C00W C00Y 1.338(6) . ?
C00W C01D 1.508(6) . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.390(6) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 C01G 1.517(6) . ?
C011 C016 1.332(7) . ?
C011 C01H 1.517(6) . ?
C012 C016 1.461(6) . ?
C012 C01K 1.507(7) . ?
C013 H013 0.9500 . ?
C013 C015 1.366(6) . ?
C014 C01C 1.378(6) . ?
C014 C01F 1.369(6) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C01C 1.385(6) . ?
C018 H01A 0.9800 . ?
C018 H01B 0.9800 . ?
C018 H01C 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01F 1.382(6) . ?
C01A H01D 0.9500 . ?
C01A C01B 1.380(6) . ?
C01B H01E 0.9500 . ?
C01C H01F 0.9500 . ?
C01D H01G 0.9800 . ?
C01D H01H 0.9800 . ?
C01D H01I 0.9800 . ?
C01E H01J 0.9800 . ?
C01E H01K 0.9800 . ?
C01E H01L 0.9800 . ?
C01F H01M 0.9500 . ?
C01G H01N 0.9800 . ?
C01G H01O 0.9800 . ?
C01G H01P 0.9800 . ?
C01H H01Q 0.9800 . ?
C01H H01R 0.9800 . ?
C01H H01S 0.9800 . ?
C01K H01T 0.9800 . ?
C01K H01U 0.9800 . ?
C01K H01V 0.9800 . ?
C01L H01W 0.9900 . ?
C01L H01X 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
Cu01 S004 C00W C00Y 72.8(4) . . . . ?
Cu01 S004 C00W C01D -110.0(3) . . . . ?
Cu01 S005 C011 C016 7.4(5) . . . . ?
Cu01 S005 C011 C01H -177.1(3) . . . . ?
Cu01 N00C C00K C00Z 80.7(4) . . . . ?
Cu01 N00C C00K C01B -94.5(4) . . . . ?
Cu01 N00C C012 C016 9.3(6) . . . . ?
Cu01 N00C C012 C01K -170.7(4) . . . . ?
Cu02 S005 C011 C016 90.4(4) . . . . ?
Cu02 S005 C011 C01H -94.1(3) . . . . ?
Cu02 S006 C010 C00S 2.6(5) . . . . ?
Cu02 S006 C010 C01G 178.4(3) . . . . ?
Cu02 N00A C00N C017 -78.0(4) . . . . ?
Cu02 N00A C00N C019 98.8(4) . . . . ?
Cu02 N00A C00O C00S 2.4(6) . . . . ?
Cu02 N00A C00O C01E -176.1(3) . . . . ?
Cu03 S004 C00W C00Y -5.8(4) . . . . ?
Cu03 S004 C00W C01D 171.5(3) . . . . ?
Cu03 S006 C010 C00S 84.2(4) . . . . ?
Cu03 S006 C010 C01G -99.9(3) . . . . ?
Cu03 N009 C00M C00U -87.2(4) . . . . ?
Cu03 N009 C00M C013 87.0(4) . . . . ?
Cu03 N009 C00P C00Y -2.9(6) . . . . ?
Cu03 N009 C00P C018 179.7(3) . . . . ?
S004 C00W C00Y C00P 4.7(8) . . . . ?
S005 C011 C016 C012 -1.8(8) . . . . ?
N009 C00M C00U C00R 174.6(4) . . . . ?
N009 C00M C013 C015 -174.4(4) . . . . ?
N009 C00P C00Y C00W 0.8(8) . . . . ?
N00A C00N C017 C01C 179.2(4) . . . . ?
N00A C00N C019 C01F -178.4(4) . . . . ?
N00A C00O C00S C010 -2.1(8) . . . . ?
N00C C00K C00Z C00X -176.9(4) . . . . ?
N00C C00K C01B C01A 176.8(4) . . . . ?
N00C C012 C016 C011 -8.3(8) . . . . ?
O00D N12 C014 C01C -14.5(6) . . . . ?
O00D N12 C014 C01F 165.1(4) . . . . ?
N10 C00Q C00X C00Z 178.5(4) . . . . ?
N10 C00Q C01A C01B -178.7(5) . . . . ?
O2 N10 C00Q C00X -178.8(4) . . . . ?
O2 N10 C00Q C01A -0.5(7) . . . . ?
O3 N11 C00V C00R 8.9(7) . . . . ?
O3 N11 C00V C015 -168.2(5) . . . . ?
O00H N10 C00Q C00X 2.4(7) . . . . ?
O00H N10 C00Q C01A -179.3(5) . . . . ?
N11 C00V C015 C013 176.7(4) . . . . ?
O1 N12 C014 C01C 166.5(4) . . . . ?
O1 N12 C014 C01F -13.9(6) . . . . ?
C00K N00C C012 C016 -176.6(4) . . . . ?
C00K N00C C012 C01K 3.5(6) . . . . ?
N12 C014 C01C C017 178.7(4) . . . . ?
N12 C014 C01F C019 -178.0(4) . . . . ?
C00M N009 C00P C00Y 177.2(4) . . . . ?
C00M N009 C00P C018 -0.2(6) . . . . ?
C00M C013 C015 C00V 0.2(7) . . . . ?
C00N N00A C00O C00S 177.8(4) . . . . ?
C00N N00A C00O C01E -0.7(6) . . . . ?
C00N C017 C01C C014 -1.1(6) . . . . ?
C00N C019 C01F C014 -0.4(7) . . . . ?
C00O N00A C00N C017 106.1(5) . . . . ?
C00O N00A C00N C019 -77.1(5) . . . . ?
C00O C00S C010 S006 -1.0(8) . . . . ?
C00O C00S C010 C01G -176.7(5) . . . . ?
C00P N009 C00M C00U 92.8(5) . . . . ?
C00P N009 C00M C013 -93.1(5) . . . . ?
C00Q C00X C00Z C00K 0.8(7) . . . . ?
C00Q C01A C01B C00K -0.5(8) . . . . ?
C00R C00V C015 C013 -0.4(7) . . . . ?
O00T N11 C00V C00R -172.9(5) . . . . ?
O00T N11 C00V C015 10.0(7) . . . . ?
C00U C00M C013 C015 -0.2(7) . . . . ?
C00U C00R C00V N11 -176.5(4) . . . . ?
C00U C00R C00V C015 0.5(7) . . . . ?
C00V C00R C00U C00M -0.5(7) . . . . ?
C00X C00Q C01A C01B -0.3(8) . . . . ?
C00Z C00K C01B C01A 1.6(7) . . . . ?
C012 N00C C00K C00Z -94.3(5) . . . . ?
C012 N00C C00K C01B 90.5(5) . . . . ?
C013 C00M C00U C00R 0.4(6) . . . . ?
C017 C00N C019 C01F -1.6(7) . . . . ?
C018 C00P C00Y C00W 178.2(5) . . . . ?
C019 C00N C017 C01C 2.4(6) . . . . ?
C01A C00Q C00X C00Z 0.2(7) . . . . ?
C01B C00K C00Z C00X -1.7(7) . . . . ?
C01C C014 C01F C019 1.6(7) . . . . ?
C01D C00W C00Y C00P -172.4(4) . . . . ?
C01E C00O C00S C010 176.6(5) . . . . ?
C01F C014 C01C C017 -0.9(7) . . . . ?
C01H C011 C016 C012 -177.0(5) . . . . ?
C01K C012 C016 C011 171.7(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 246.8 101.2 ?
