#------------------------------------------------------------------------------
#$Date: 2024-06-06 02:28:19 +0200 (Thu 06 de Jun de 2024) $
#$Revision: 292215 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/32/7063246.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_7063246
loop_
_publ_author_name
'Cebotari, Diana'
'Calancea, Sergiu'
'Garbuz, Olga'
'Balan, Greta'
'Marrot, Jérome'
'Shova, Sergiu'
'Guérineau, Vincent'
'Touboul, D.'
'Tsapkov, Victor'
'Gulea, Aurelian'
'Floquet, Sebastien'
_publ_section_title
;
 Synthesis, structure and biological properties of a series of
 dicopper(bis-thiosemicarbazone) complexes
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D4NJ00342J
_journal_year                    2024
_chemical_formula_moiety         'C36 H54 Cl2 Cu4 N12 O12 S4, 2(H2 O)'
_chemical_formula_sum            'C36 H58 Cl2 Cu4 N12 O14 S4'
_chemical_formula_weight         1336.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-06-03 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.121(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4884(6)
_cell_length_b                   14.4023(5)
_cell_length_c                   18.7364(7)
_cell_measurement_reflns_used    3354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6980
_cell_measurement_theta_min      2.1780
_cell_volume                     3496.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  85.00   1.00   15.00    --   17.79  70.00-124.00   77
  2  ω    -49.00  32.00   1.00   15.00    --   17.79 -70.00 103.00   81
  3  ω    -37.00  -5.00   1.00   15.00    --  -15.29 -77.00 -90.00   32
  4  ω     -9.00  23.00   1.00   15.00    --   17.79  77.00-150.00   32
  5  ω     -8.00  21.00   1.00   15.00    --   17.79  77.00  90.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0345224000
_diffrn_orient_matrix_UB_12      0.0382096000
_diffrn_orient_matrix_UB_13      0.0082627000
_diffrn_orient_matrix_UB_21      0.0117857000
_diffrn_orient_matrix_UB_22      -0.0064084000
_diffrn_orient_matrix_UB_23      -0.0342844000
_diffrn_orient_matrix_UB_31      -0.0408257000
_diffrn_orient_matrix_UB_32      0.0303950000
_diffrn_orient_matrix_UB_33      -0.0175955000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20532
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.811
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6108
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0895
_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)+(0.1243P)²+12.8767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2399
_refine_ls_wR_factor_ref         0.2679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3822
_reflns_number_total             6108
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00342j2.cif
_cod_data_source_block           shi_4991_roru_auto
_cod_database_code               7063246
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C16H21Cu2N7O4S2
_chemical_oxdiff_usercomment     DC_250
_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   0.893
_shelx_estimated_absorpt_t_min   0.670
_reflns_odcompleteness_completeness 91.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C8X-C10X \\sim C8A-C10A
 with sigma of 0.01
 C13X-C12X \\sim C12X-C11X
 with sigma of 0.01
 C10X-C13X \\sim C12X-C10X \\sim C11C-C10A \\sim C10A-C11B \\sim C10X-C11X
\\sim C10A-C11A
 with sigma of 0.01
 C11B-C11C \\sim C11C-C11A
 with sigma of 0.01
 C11C-C11A \\sim C11A-C11B
 with sigma of 0.01
 C18-C8X \\sim C7A-C8A \\sim C8X-C5 \\sim C8A-C7B \\sim C18-C6A \\sim C7A-C6A
\\sim C5-C6B \\sim C7B-C6B
 with sigma of 0.01
 C11X-C13X \\sim C13X-C12X
 with sigma of 0.01
 C6A-C8A \\sim C8A-C6B
 with sigma of 0.01
 C6A-C8X \\sim C8X-C6B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C8X) \\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C11X) = Uanis(C11C) = Uanis(C12X) = Uanis(C13X) = Uanis(C11B) =
Uanis(C11A)
Uanis(C10X) = Uanis(C10A)
Uanis(C5) = Uanis(C7B) = Uanis(C18) = Uanis(C7A)
Uanis(C8X) = Uanis(C8A)
4. Others
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5) O2W(0.5) H2WA(0.5) H2WB(0.5) H3B(0.5)
 H3A(0.5) C5(0.5) H5(0.5) C7B(0.5) H7B(0.5) C7A(0.5) H7A(0.5) C8A(0.5) C8X(0.5)
 C10A(0.5) C10X(0.5) C11C(0.5) H11J(0.5) H11K(0.5) H11L(0.5) C11A(0.5)
 H11G(0.5) H11H(0.5) H11I(0.5) C11X(0.5) H11D(0.5) H11E(0.5) H11F(0.5)
 C11B(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C12X(0.5) H12A(0.5) H12B(0.5)
 H12C(0.5) C13X(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C18(0.5) H18(0.5)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), C11C(H11J,H11K,H11L), C11A(H11G,H11H,H11I),
 C11X(H11D,H11E,H11F), C11B(H11A,H11B,H11C), C12X(H12A,H12B,H12C), C13X(H13A,
 H13B,H13C)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
5.c Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1B(H1B), N3B(H3B), N3A(H3A), C5(H5), C5B(H5B), C5A(H5A), C7B(H7B),
 C7A(H7A), C18(H18)
5.d Idealised Me refined as rotating group:
 C3(H3C,H3D,H3E), C13A(H13G,H13H,H13I), C13B(H13D,H13E,H13F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.065
_oxdiff_exptl_absorpt_empirical_full_min 0.933
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.46383(8) 0.39557(7) 0.46090(5) 0.0409(3) Uani 1 1 d . . . . .
Cu2 Cu 0.46362(8) 0.39807(7) 0.61947(6) 0.0411(3) Uani 1 1 d . . . . .
Cl1 Cl 0.4182(2) 0.15074(19) 0.53731(14) 0.0670(7) Uani 1 1 d . . . . .
S1A S 0.57637(19) 0.39444(16) 0.73342(13) 0.0495(6) Uani 1 1 d . . . . .
S2A S 0.57654(18) 0.38708(16) 0.39264(12) 0.0458(6) Uani 1 1 d . . . . .
O1W O 0.2433(11) 0.3546(9) 0.1715(8) 0.066(4) Uiso 0.5 1 d . . P . .
H1WA H 0.217466 0.407915 0.155711 0.099 Uiso 0.5 1 d R U P . .
H1WB H 0.282876 0.336655 0.144911 0.099 Uiso 0.5 1 d R U P . .
O1 O 0.5560(4) 0.4196(4) 0.5588(3) 0.0417(14) Uani 1 1 d . . . . .
O2 O 0.4283(8) 0.2128(5) 0.5989(4) 0.092(3) Uani 1 1 d . . . . .
O2W O 0.2536(13) 0.3928(10) 0.8310(9) 0.083(5) Uiso 0.5 1 d . . P . .
H2WA H 0.273441 0.393311 0.879201 0.125 Uiso 0.5 1 d R U P . .
H2WB H 0.206231 0.434501 0.817501 0.125 Uiso 0.5 1 d R U P . .
O3 O 0.4324(7) 0.2007(5) 0.4752(4) 0.081(2) Uani 1 1 d . . . . .
O4 O 0.3216(10) 0.1108(10) 0.5178(8) 0.173(6) Uani 1 1 d . . . . .
O5 O 0.4917(10) 0.0789(6) 0.5603(5) 0.118(4) Uani 1 1 d . . . . .
O12A O 0.3668(4) 0.3965(3) 0.5208(3) 0.0367(12) Uani 1 1 d . . . . .
N1A N 0.5100(7) 0.3796(6) 0.8521(5) 0.064(2) Uani 1 1 d . . . . .
H1A H 0.460977 0.372815 0.872756 0.076 Uiso 1 1 calc R U . . .
N1B N 0.5101(7) 0.3617(5) 0.2475(4) 0.059(2) Uani 1 1 d . . . . .
H1B H 0.461822 0.352283 0.207170 0.071 Uiso 1 1 calc R U . . .
N3B N 0.3849(6) 0.3604(5) 0.3069(4) 0.0474(18) Uani 1 1 d . . . . .
H3B H 0.339450 0.348772 0.265612 0.057 Uiso 0.5 1 calc R U P . .
N3A N 0.3843(6) 0.3816(5) 0.7441(4) 0.054(2) Uani 1 1 d . . . . .
H3A H 0.338614 0.378338 0.768121 0.064 Uiso 0.5 1 calc R U P . .
N4B N 0.3562(5) 0.3708(5) 0.3708(4) 0.0449(17) Uani 1 1 d . . . . .
N4A N 0.3548(6) 0.3830(5) 0.6676(4) 0.0444(17) Uani 1 1 d . . . . .
C1 C 0.2658(6) 0.3754(6) 0.4997(5) 0.045(2) Uani 1 1 d . . . . .
C2 C 0.6633(7) 0.3993(7) 0.5796(6) 0.056(2) Uani 1 1 d . . . . .
H2A H 0.695586 0.428610 0.626956 0.067 Uiso 1 1 calc R U . . .
H2B H 0.693873 0.425525 0.542987 0.067 Uiso 1 1 calc R U . . .
C3 C 0.6852(10) 0.2967(8) 0.5860(7) 0.082(3) Uani 1 1 d . . . . .
H3C H 0.670912 0.270034 0.537216 0.124 Uiso 1 1 calc R U . . .
H3D H 0.642130 0.267779 0.612712 0.124 Uiso 1 1 calc R U . . .
H3E H 0.756355 0.286703 0.612127 0.124 Uiso 1 1 calc R U . . .
C5 C 0.1100(11) 0.326(3) 0.4102(10) 0.065(8) Uani 0.5 1 d D . P A 2
H5 H 0.079500 0.307702 0.361577 0.078 Uiso 0.5 1 calc R U P A 2
C5B C 0.2586(8) 0.3572(7) 0.3652(5) 0.057(2) Uani 1 1 d . . . . .
H5B H 0.215605 0.344808 0.318019 0.068 Uiso 1 1 calc R U . . .
C5A C 0.2567(8) 0.3694(6) 0.6339(5) 0.051(2) Uani 1 1 d . . . . .
H5A H 0.212802 0.361923 0.663987 0.061 Uiso 1 1 calc R U . . .
C6B C 0.2110(6) 0.3596(7) 0.4260(5) 0.056(2) Uani 1 1 d D . . . .
C6A C 0.2111(6) 0.3650(7) 0.5561(5) 0.055(2) Uani 1 1 d D . . . .
C7B C 0.1035(8) 0.355(3) 0.4069(10) 0.065(8) Uani 0.5 1 d D . P A 1
H7B H 0.068153 0.348942 0.356886 0.078 Uiso 0.5 1 calc R U P A 1
C7A C 0.1038(9) 0.360(4) 0.5324(9) 0.065(8) Uani 0.5 1 d D . P A 1
H7A H 0.068515 0.358072 0.568505 0.078 Uiso 0.5 1 calc R U P A 1
C8A C 0.0458(15) 0.3580(16) 0.4581(6) 0.063(5) Uani 0.5 1 d D U P A 1
C8X C 0.0499(14) 0.3185(16) 0.4596(6) 0.063(5) Uani 0.5 1 d D U P A 2
C10A C -0.0645(14) 0.3557(14) 0.4413(10) 0.068(5) Uani 0.5 1 d D . P A 1
C10X C -0.0576(14) 0.2962(14) 0.4329(10) 0.068(5) Uani 0.5 1 d D . P A 2
C11C C -0.1042(19) 0.413(2) 0.3723(13) 0.136(6) Uani 0.5 1 d D . P A 1
H11J H -0.067865 0.467316 0.364072 0.204 Uiso 0.5 1 d R U P A 1
H11K H -0.173925 0.428966 0.370342 0.204 Uiso 0.5 1 d R U P A 1
H11L H -0.104495 0.367686 0.334472 0.204 Uiso 0.5 1 d R U P A 1
C11A C -0.112(2) 0.392(2) 0.4995(14) 0.136(6) Uani 0.5 1 d D . P A 1
H11G H -0.184417 0.400387 0.478149 0.204 Uiso 0.5 1 d R U P A 1
H11H H -0.078767 0.450807 0.511889 0.204 Uiso 0.5 1 d R U P A 1
H11I H -0.100227 0.354447 0.543609 0.204 Uiso 0.5 1 d R U P A 1
C11X C -0.118(2) 0.3740(19) 0.4541(15) 0.136(6) Uani 0.5 1 d D . P A 2
H11D H -0.188886 0.356225 0.438640 0.204 Uiso 0.5 1 d R U P A 2
H11E H -0.108606 0.431145 0.430200 0.204 Uiso 0.5 1 d R U P A 2
H11F H -0.096036 0.382265 0.506970 0.204 Uiso 0.5 1 d R U P A 2
C11B C -0.098(2) 0.2573(17) 0.4240(15) 0.136(6) Uani 0.5 1 d D . P A 1
H11A H -0.163883 0.249608 0.388373 0.204 Uiso 0.5 1 d R U P A 1
H11B H -0.102583 0.239378 0.472323 0.204 Uiso 0.5 1 d R U P A 1
H11C H -0.047753 0.219118 0.410353 0.204 Uiso 0.5 1 d R U P A 1
C12X C -0.1081(18) 0.274(2) 0.3527(12) 0.136(6) Uani 0.5 1 d D . P A 2
H12A H -0.102561 0.330602 0.326622 0.204 Uiso 0.5 1 d R U P A 2
H12B H -0.179581 0.258522 0.344282 0.204 Uiso 0.5 1 d R U P A 2
H12C H -0.073301 0.225032 0.334932 0.204 Uiso 0.5 1 d R U P A 2
C12 C 0.4855(7) 0.3687(5) 0.3093(5) 0.0397(19) Uani 1 1 d . . . . .
C13A C 0.6138(10) 0.3835(8) 0.9007(6) 0.071(3) Uani 1 1 d . . . . .
H13G H 0.642966 0.443492 0.896834 0.106 Uiso 1 1 calc R U . . .
H13H H 0.655108 0.336477 0.886479 0.106 Uiso 1 1 calc R U . . .
H13I H 0.612445 0.373150 0.950995 0.106 Uiso 1 1 calc R U . . .
C13X C -0.0715(19) 0.2127(18) 0.4770(14) 0.136(6) Uani 0.5 1 d D . P A 2
H13A H -0.141413 0.197177 0.475240 0.204 Uiso 0.5 1 d R U P A 2
H13B H -0.031213 0.218017 0.527890 0.204 Uiso 0.5 1 d R U P A 2
H13C H -0.043073 0.164987 0.452910 0.204 Uiso 0.5 1 d R U P A 2
C13B C 0.6163(10) 0.3691(8) 0.2430(6) 0.075(3) Uani 1 1 d . . . . .
H13D H 0.616491 0.370989 0.191807 0.113 Uiso 1 1 calc R U . . .
H13E H 0.655199 0.316346 0.266773 0.113 Uiso 1 1 calc R U . . .
H13F H 0.647023 0.424904 0.267460 0.113 Uiso 1 1 calc R U . . .
C15 C 0.4838(7) 0.3854(5) 0.7802(5) 0.043(2) Uani 1 1 d . . . . .
C18 C 0.1092(12) 0.335(4) 0.5323(10) 0.065(8) Uani 0.5 1 d D . P A 2
H18 H 0.076827 0.323755 0.569300 0.078 Uiso 0.5 1 calc R U P A 2
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
S2A Cu1 O3 98.13(17) . . ?
O1 Cu1 S2A 101.00(16) . . ?
O1 Cu1 O3 99.1(2) . . ?
O1 Cu1 O12A 79.1(2) . . ?
O12A Cu1 S2A 177.26(17) . . ?
O12A Cu1 O3 79.2(2) . . ?
N4B Cu1 S2A 87.4(2) . . ?
N4B Cu1 O1 171.5(3) . . ?
N4B Cu1 O3 78.8(3) . . ?
N4B Cu1 O12A 92.5(3) . . ?
S1A Cu2 S2A 98.57(8) . 3_666 ?
S1A Cu2 O2 99.04(18) . . ?
O1 Cu2 S1A 100.72(17) . . ?
O1 Cu2 S2A 85.75(18) . 3_666 ?
O1 Cu2 O2 101.0(3) . . ?
O1 Cu2 O12A 79.3(2) . . ?
O1 Cu2 N4A 171.4(3) . . ?
O2 Cu2 S2A 159.6(2) . 3_666 ?
O12A Cu2 S1A 178.00(17) . . ?
O12A Cu2 S2A 83.43(16) . 3_666 ?
O12A Cu2 O2 79.0(2) . . ?
N4A Cu2 S1A 87.5(2) . . ?
N4A Cu2 S2A 90.3(2) . 3_666 ?
N4A Cu2 O2 80.3(3) . . ?
N4A Cu2 O12A 92.6(3) . . ?
O3 Cl1 O2 109.7(5) . . ?
O4 Cl1 O2 110.2(8) . . ?
O4 Cl1 O3 109.0(7) . . ?
O4 Cl1 O5 107.8(8) . . ?
O5 Cl1 O2 108.0(5) . . ?
O5 Cl1 O3 112.1(6) . . ?
C15 S1A Cu2 95.2(3) . . ?
C12 S2A Cu1 95.7(3) . . ?
H1WA O1W H1WB 108.9 . . ?
Cu1 O1 Cu1 91.9(2) . 3_666 ?
Cu2 O1 Cu1 100.3(2) . . ?
Cu2 O1 Cu1 100.6(2) . 3_666 ?
C2 O1 Cu1 107.2(5) . 3_666 ?
C2 O1 Cu1 124.0(5) . . ?
C2 O1 Cu2 125.4(5) . . ?
Cl1 O2 Cu2 134.3(4) . . ?
H2WA O2W H2WB 106.8 . . ?
Cl1 O3 Cu1 128.9(4) . . ?
Cu2 O12A Cu1 99.6(2) . . ?
C1 O12A Cu1 128.1(5) . . ?
C1 O12A Cu2 129.8(5) . . ?
C13A N1A H1A 116.9 . . ?
C15 N1A H1A 116.9 . . ?
C15 N1A C13A 126.2(9) . . ?
C12 N1B H1B 118.5 . . ?
C12 N1B C13B 123.0(8) . . ?
C13B N1B H1B 118.5 . . ?
N4B N3B H3B 120.4 . . ?
C12 N3B H3B 120.4 . . ?
C12 N3B N4B 119.3(7) . . ?
N4A N3A H3A 120.3 . . ?
C15 N3A H3A 120.3 . . ?
C15 N3A N4A 119.4(7) . . ?
N3B N4B Cu1 117.4(5) . . ?
C5B N4B Cu1 126.5(6) . . ?
C5B N4B N3B 116.0(7) . . ?
N3A N4A Cu2 116.7(6) . . ?
C5A N4A Cu2 125.9(6) . . ?
C5A N4A N3A 117.3(7) . . ?
O12A C1 C6B 122.9(8) . . ?
O12A C1 C6A 119.1(8) . . ?
C6B C1 C6A 117.9(8) . . ?
O1 C2 H2A 109.0 . . ?
O1 C2 H2B 109.0 . . ?
O1 C2 C3 112.7(8) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C2 C3 H3C 109.5 . . ?
C2 C3 H3D 109.5 . . ?
C2 C3 H3E 109.5 . . ?
H3C C3 H3D 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
C6B C5 H5 116.5 . . ?
C8X C5 H5 116.5 . . ?
C8X C5 C6B 127.0(16) . . ?
N4B C5B H5B 117.0 . . ?
N4B C5B C6B 126.0(8) . . ?
C6B C5B H5B 117.0 . . ?
N4A C5A H5A 116.8 . . ?
N4A C5A C6A 126.3(8) . . ?
C6A C5A H5A 116.8 . . ?
C1 C6B C5 118.9(10) . . ?
C1 C6B C5B 123.6(7) . . ?
C1 C6B C7B 119.3(10) . . ?
C5 C6B C5B 116.3(11) . . ?
C7B C6B C5B 116.8(10) . . ?
C5A C6A C1 125.5(8) . . ?
C7A C6A C1 117.7(9) . . ?
C7A C6A C5A 116.5(10) . . ?
C18 C6A C1 117.0(10) . . ?
C18 C6A C5A 116.8(11) . . ?
C6B C7B H7B 117.9 . . ?
C8A C7B C6B 124.1(15) . . ?
C8A C7B H7B 117.9 . . ?
C6A C7A H7A 117.8 . . ?
C6A C7A C8A 124.4(16) . . ?
C8A C7A H7A 117.8 . . ?
C7B C8A C10A 126.2(13) . . ?
C7A C8A C7B 114.9(18) . . ?
C7A C8A C10A 118.8(13) . . ?
C5 C8X C10X 120.4(13) . . ?
C5 C8X C18 110.6(17) . . ?
C18 C8X C10X 129.0(14) . . ?
C8A C10A C11C 106.1(16) . . ?
C8A C10A C11A 117.1(18) . . ?
C8A C10A C11B 107.6(19) . . ?
C11A C10A C11C 108.4(11) . . ?
C11B C10A C11C 108.6(11) . . ?
C11B C10A C11A 108.7(11) . . ?
C8X C10X C11X 108(2) . . ?
C8X C10X C12X 122.1(17) . . ?
C8X C10X C13X 104.9(16) . . ?
C11X C10X C12X 107.1(11) . . ?
C11X C10X C13X 107.1(11) . . ?
C13X C10X C12X 107.0(11) . . ?
C10A C11C H11J 120.7 . . ?
C10A C11C H11K 106.1 . . ?
C10A C11C H11L 101.1 . . ?
H11J C11C H11K 109.5 . . ?
H11J C11C H11L 109.5 . . ?
H11K C11C H11L 109.5 . . ?
C10A C11A H11G 109.5 . . ?
C10A C11A H11H 102.8 . . ?
C10A C11A H11I 115.8 . . ?
H11G C11A H11H 109.5 . . ?
H11G C11A H11I 109.5 . . ?
H11H C11A H11I 109.5 . . ?
C10X C11X H11D 106.9 . . ?
C10X C11X H11E 111.8 . . ?
C10X C11X H11F 109.6 . . ?
H11D C11X H11E 109.4 . . ?
H11D C11X H11F 109.5 . . ?
H11E C11X H11F 109.5 . . ?
C10A C11B H11A 115.2 . . ?
C10A C11B H11B 98.4 . . ?
C10A C11B H11C 114.1 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C10X C12X H12A 104.8 . . ?
C10X C12X H12B 111.7 . . ?
C10X C12X H12C 111.8 . . ?
H12A C12X H12B 109.5 . . ?
H12A C12X H12C 109.5 . . ?
H12B C12X H12C 109.5 . . ?
N1B C12 S2A 121.9(7) . . ?
N1B C12 N3B 118.0(8) . . ?
N3B C12 S2A 120.1(6) . . ?
N1A C13A H13G 109.5 . . ?
N1A C13A H13H 109.5 . . ?
N1A C13A H13I 109.5 . . ?
H13G C13A H13H 109.5 . . ?
H13G C13A H13I 109.5 . . ?
H13H C13A H13I 109.5 . . ?
C10X C13X H13A 116.1 . . ?
C10X C13X H13B 111.2 . . ?
C10X C13X H13C 100.7 . . ?
H13A C13X H13B 109.5 . . ?
H13A C13X H13C 109.5 . . ?
H13B C13X H13C 109.5 . . ?
N1B C13B H13D 109.5 . . ?
N1B C13B H13E 109.5 . . ?
N1B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
N1A C15 S1A 120.5(8) . . ?
N1A C15 N3A 118.3(8) . . ?
N3A C15 S1A 121.2(6) . . ?
C6A C18 C8X 127.8(17) . . ?
C6A C18 H18 116.1 . . ?
C8X C18 H18 116.1 . . ?
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
Cu1 S2A 2.245(2) . ?
Cu1 O1 1.939(5) . ?
Cu1 O3 2.862(7) . ?
Cu1 O12A 1.947(5) . ?
Cu1 N4B 1.930(7) . ?
Cu2 S1A 2.252(2) . ?
Cu2 S2A 3.139(2) 3_666 ?
Cu2 O1 1.931(5) . ?
Cu2 O2 2.719(8) . ?
Cu2 O12A 1.944(5) . ?
Cu2 N4A 1.936(7) . ?
Cl1 O2 1.436(8) . ?
Cl1 O3 1.425(7) . ?
Cl1 O4 1.377(11) . ?
Cl1 O5 1.415(10) . ?
S1A C15 1.719(9) . ?
S2A C12 1.719(8) . ?
O1W H1WA 0.8613 . ?
O1W H1WB 0.8645 . ?
O1 C2 1.421(10) . ?
O2W H2WA 0.8683 . ?
O2W H2WB 0.8615 . ?
O12A C1 1.345(10) . ?
N1A H1A 0.8600 . ?
N1A C13A 1.444(14) . ?
N1A C15 1.296(11) . ?
N1B H1B 0.8600 . ?
N1B C12 1.295(11) . ?
N1B C13B 1.462(14) . ?
N3B H3B 0.8600 . ?
N3B N4B 1.364(10) . ?
N3B C12 1.350(11) . ?
N3A H3A 0.8600 . ?
N3A N4A 1.377(10) . ?
N3A C15 1.326(12) . ?
N4B C5B 1.306(11) . ?
N4A C5A 1.314(12) . ?
C1 C6B 1.393(13) . ?
C1 C6A 1.454(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.506(14) . ?
C3 H3C 0.9600 . ?
C3 H3D 0.9600 . ?
C3 H3E 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6B 1.396(9) . ?
C5 C8X 1.394(9) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.455(13) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.417(13) . ?
C6B C7B 1.395(9) . ?
C6A C7A 1.392(9) . ?
C6A C18 1.393(9) . ?
C7B H7B 0.9300 . ?
C7B C8A 1.394(9) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.394(9) . ?
C8A C10A 1.433(17) . ?
C8X C10X 1.433(17) . ?
C8X C18 1.394(9) . ?
C10A C11C 1.500(14) . ?
C10A C11A 1.499(14) . ?
C10A C11B 1.494(15) . ?
C10X C11X 1.498(14) . ?
C10X C12X 1.501(14) . ?
C10X C13X 1.500(14) . ?
C11C H11J 0.9603 . ?
C11C H11K 0.9599 . ?
C11C H11L 0.9600 . ?
C11A H11G 0.9598 . ?
C11A H11H 0.9599 . ?
C11A H11I 0.9603 . ?
C11X H11D 0.9599 . ?
C11X H11E 0.9601 . ?
C11X H11F 0.9597 . ?
C11B H11A 0.9601 . ?
C11B H11B 0.9598 . ?
C11B H11C 0.9600 . ?
C12X H12A 0.9597 . ?
C12X H12B 0.9600 . ?
C12X H12C 0.9602 . ?
C13A H13G 0.9600 . ?
C13A H13H 0.9600 . ?
C13A H13I 0.9600 . ?
C13X H13A 0.9601 . ?
C13X H13B 0.9598 . ?
C13X H13C 0.9600 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C18 H18 0.9300 . ?
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
O1W H1WB O2 0.86 2.46 3.302(17) 165.8 4_565 yes
O2W H2WA O4 0.87 2.50 3.36(2) 176.7 4_566 yes
N1A H1A O3 0.86 2.32 3.017(11) 138.7 4_566 yes
N1B H1B O2 0.86 2.17 2.900(10) 143.2 4_565 yes
N3B H3B O1W 0.86 1.88 2.721(15) 165.9 . yes
N3A H3A O2W 0.86 1.87 2.717(19) 168.0 . yes
C2 H2A S1A 0.97 2.93 3.400(11) 110.9 . yes
C2 H2B S2A 0.97 2.88 3.375(10) 113.0 . 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 S2A C12 N1B 177.5(7) . . . . ?
Cu1 S2A C12 N3B -3.0(7) . . . . ?
Cu1 O1 C2 C3 -70.4(10) . . . . ?
Cu1 O1 C2 C3 -175.0(7) 3_666 . . . ?
Cu1 O12A C1 C6B -8.3(11) . . . . ?
Cu1 O12A C1 C6A 169.4(6) . . . . ?
Cu1 N4B C5B C6B 1.2(14) . . . . ?
Cu2 S1A C15 N1A 179.3(7) . . . . ?
Cu2 S1A C15 N3A 1.0(7) . . . . ?
Cu2 O1 C2 C3 67.8(10) . . . . ?
Cu2 O12A C1 C6B -166.9(7) . . . . ?
Cu2 O12A C1 C6A 10.8(11) . . . . ?
Cu2 N4A C5A C6A -1.4(13) . . . . ?
O2 Cl1 O3 Cu1 -3.8(8) . . . . ?
O3 Cl1 O2 Cu2 1.4(10) . . . . ?
O4 Cl1 O2 Cu2 -118.6(9) . . . . ?
O4 Cl1 O3 Cu1 117.0(9) . . . . ?
O5 Cl1 O2 Cu2 123.8(8) . . . . ?
O5 Cl1 O3 Cu1 -123.7(6) . . . . ?
O12A C1 C6B C5 172(2) . . . . ?
O12A C1 C6B C5B 4.9(15) . . . . ?
O12A C1 C6B C7B -168(2) . . . . ?
O12A C1 C6A C5A -4.4(14) . . . . ?
O12A C1 C6A C7A 168(3) . . . . ?
O12A C1 C6A C18 -174(3) . . . . ?
N3B N4B C5B C6B 176.7(8) . . . . ?
N3A N4A C5A C6A -177.7(8) . . . . ?
N4B N3B C12 S2A 2.8(11) . . . . ?
N4B N3B C12 N1B -177.7(7) . . . . ?
N4B C5B C6B C1 -1.3(16) . . . . ?
N4B C5B C6B C5 -169(2) . . . . ?
N4B C5B C6B C7B 172(2) . . . . ?
N4A N3A C15 S1A 1.4(11) . . . . ?
N4A N3A C15 N1A -176.9(7) . . . . ?
N4A C5A C6A C1 -0.3(15) . . . . ?
N4A C5A C6A C7A -173(3) . . . . ?
N4A C5A C6A C18 170(3) . . . . ?
C1 C6B C7B C8A -5(5) . . . . ?
C1 C6A C7A C8A 5(5) . . . . ?
C1 C6A C18 C8X -5(6) . . . . ?
C5 C8X C10X C11X -120(3) . . . . ?
C5 C8X C10X C12X 4(3) . . . . ?
C5 C8X C10X C13X 126(3) . . . . ?
C5 C8X C18 C6A 7(7) . . . . ?
C5B C6B C7B C8A -179(3) . . . . ?
C5A C6A C7A C8A 178(3) . . . . ?
C5A C6A C18 C8X -175(4) . . . . ?
C6B C1 C6A C5A 173.5(9) . . . . ?
C6B C1 C6A C7A -14(3) . . . . ?
C6B C1 C6A C18 4(3) . . . . ?
C6B C5 C8X C10X 171(3) . . . . ?
C6B C5 C8X C18 -9(7) . . . . ?
C6B C7B C8A C7A -4(7) . . . . ?
C6B C7B C8A C10A 178(3) . . . . ?
C6A C1 C6B C5 -6(2) . . . . ?
C6A C1 C6B C5B -172.8(8) . . . . ?
C6A C1 C6B C7B 14(2) . . . . ?
C6A C7A C8A C7B 4(7) . . . . ?
C6A C7A C8A C10A -178(3) . . . . ?
C7B C8A C10A C11C -39(3) . . . . ?
C7B C8A C10A C11A -160(3) . . . . ?
C7B C8A C10A C11B 77(3) . . . . ?
C7A C8A C10A C11C 144(3) . . . . ?
C7A C8A C10A C11A 23(3) . . . . ?
C7A C8A C10A C11B -100(3) . . . . ?
C8X C5 C6B C1 10(5) . . . . ?
C8X C5 C6B C5B 177(3) . . . . ?
C10X C8X C18 C6A -173(3) . . . . ?
C12 N3B N4B Cu1 -0.6(10) . . . . ?
C12 N3B N4B C5B -176.6(8) . . . . ?
C13A N1A C15 S1A 2.5(13) . . . . ?
C13A N1A C15 N3A -179.2(9) . . . . ?
C13B N1B C12 S2A -0.3(13) . . . . ?
C13B N1B C12 N3B -179.8(8) . . . . ?
C15 N3A N4A Cu2 -3.6(10) . . . . ?
C15 N3A N4A C5A 173.0(8) . . . . ?
C18 C8X C10X C11X 60(4) . . . . ?
C18 C8X C10X C12X -176(3) . . . . ?
C18 C8X C10X C13X -54(4) . . . . ?
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 -0.586 -0.327 907.7 464.0 '48 water'
