# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_01115ElisaHernandez
_database_code_depnum_ccdc_archive 'CCDC 1590257'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H52 Cl4 Cu Na O6 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         937.34

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.8050(6)
_cell_length_b                   12.6126(4)
_cell_length_c                   16.2518(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.8330(10)
_cell_angle_gamma                90
_cell_volume                     4254.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9184
_cell_measurement_theta_min      2.4688
_cell_measurement_theta_max      28.2550
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952

_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            44431
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             5279
_reflns_number_gt                4559
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1087
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_number_reflns         5279
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+8.1871P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.772
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.25 0.25 0 0.02017(10) Uani d . P S 1 . .
C C1 0.25248(10) 0.12587(16) 0.16632(13) 0.0223(4) Uani d . . . 1 . .
C C2 0.26603(11) 0.09182(18) 0.25202(13) 0.0255(4) Uani d . . . 1 . .
C C3 0.23285(12) 0.00925(18) 0.27519(15) 0.0299(5) Uani d . . . 1 . .
H H3 0.2432 -0.0124 0.3338 0.036 Uiso calc U . R 1 . .
C C4 0.18435(12) -0.04141(18) 0.21169(16) 0.0318(5) Uani d . . . 1 . .
H H4 0.1612 -0.0985 0.2263 0.038 Uiso calc U . R 1 . .
C C5 0.17001(11) -0.00795(18) 0.12670(15) 0.0285(4) Uani d . . . 1 . .
C C6 0.20315(10) 0.07491(16) 0.10186(13) 0.0235(4) Uani d . . . 1 . .
Cl Cl1 0.32648(3) 0.15583(5) 0.33217(3) 0.03313(14) Uani d . . . 1 . .
Cl Cl2 0.10913(3) -0.07326(5) 0.04786(4) 0.03958(16) Uani d . . . 1 . .
S S1 0.29541(3) 0.22989(4) 0.13804(3) 0.02555(13) Uani d . . . 1 . .
S S2 0.18582(3) 0.11508(4) -0.00610(3) 0.02604(13) Uani d . . . 1 . .
Na Na1 0 0.28482(9) 0.25 0.0214(2) Uani d T P S 1 . .
C C7 0.15943(12) 0.2447(2) 0.36384(18) 0.0369(6) Uani d . . . 1 . .
H H7A 0.158 0.2156 0.3067 0.044 Uiso calc U . R 1 . .
H H7B 0.1725 0.1877 0.4076 0.044 Uiso calc U . R 1 . .
C C8 0.20577(13) 0.3377(3) 0.3877(2) 0.0471(7) Uani d . . . 1 . .
H H8A 0.2088 0.3745 0.3353 0.056 Uiso calc U . R 1 . .
H H8B 0.2493 0.3138 0.4222 0.056 Uiso calc U . R 1 . .
C C9 0.17652(13) 0.4099(2) 0.44069(19) 0.0444(7) Uani d . . . 1 . .
H H9A 0.2033 0.4105 0.5021 0.053 Uiso calc U . R 1 . .
H H9B 0.1725 0.4833 0.4181 0.053 Uiso calc U . R 1 . .
C C10 0.11082(12) 0.3626(2) 0.43095(16) 0.0375(6) Uani d . . . 1 . .
H H10A 0.1106 0.327 0.4851 0.045 Uiso calc U . R 1 . .
H H10B 0.0775 0.4188 0.4175 0.045 Uiso calc U . R 1 . .
C C11 0.11398(13) 0.3309(2) 0.1310(2) 0.0403(6) Uani d . . . 1 . .
H H11A 0.1504 0.2809 0.14 0.048 Uiso calc U . R 1 . .
H H11B 0.1284 0.393 0.1693 0.048 Uiso calc U . R 1 . .
C C12 0.0885(2) 0.3650(3) 0.0366(2) 0.0634(11) Uani d . . . 1 . .
H H12A 0.1233 0.3646 0.0092 0.076 Uiso calc U . R 1 . .
H H12B 0.0694 0.4368 0.0314 0.076 Uiso calc U . R 1 . .
C C13 0.03733(17) 0.2817(3) -0.0041(2) 0.0618(10) Uani d . . . 1 . .
H H13A -0.0044 0.3155 -0.0345 0.074 Uiso calc U . R 1 . .
H H13B 0.0508 0.2369 -0.0456 0.074 Uiso calc U . R 1 . .
C C14 0.03266(13) 0.2174(2) 0.07183(18) 0.0407(6) Uani d . . . 1 . .
H H14A -0.0129 0.2009 0.0657 0.049 Uiso calc U . R 1 . .
H H14B 0.0567 0.15 0.0758 0.049 Uiso calc U . R 1 . .
C C15 0.04600(13) 0.53559(19) 0.22695(19) 0.0370(6) Uani d . . . 1 . .
H H15A 0.0389 0.5329 0.1638 0.044 Uiso calc U . R 1 . .
H H15B 0.0904 0.5115 0.2571 0.044 Uiso calc U . R 1 . .
C C16 0.03555(12) 0.6471(2) 0.2548(2) 0.0382(6) Uani d . . . 1 . .
H H16A 0.0617 0.6606 0.3154 0.046 Uiso calc U . R 1 . .
H H16B 0.0462 0.7009 0.2169 0.046 Uiso calc U . R 1 . .
C C17 -0.05239(18) 0.0358(2) 0.2062(3) 0.0786(14) Uani d . . . 1 . .
H H17A -0.0697 0.0566 0.1446 0.094 Uiso calc U . R 1 . .
H H17B -0.0873 0.0406 0.233 0.094 Uiso calc U . R 1 . .
C C18 -0.0247(2) -0.0759(3) 0.2147(4) 0.124(3) Uani d . . . 1 . .
H H18A -0.0573 -0.1282 0.2192 0.149 Uiso calc U . R 1 . .
H H18B -0.0108 -0.0938 0.1638 0.149 Uiso calc U . R 1 . .
O O1 0.09822(7) 0.28756(14) 0.36161(11) 0.0308(4) Uani d . . . 1 . .
O O2 0.06012(8) 0.28069(14) 0.14693(11) 0.0310(4) Uani d . . . 1 . .
O O3 0 0.47031(18) 0.25 0.0401(6) Uani d T P S 1 . .
O O4 0 0.10087(18) 0.25 0.0350(5) Uani d T P S 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 S1 7 2.1718(5) ?
Cu1 S1 . 2.1718(5) ?
Cu1 S2 7 2.1861(5) ?
Cu1 S2 . 2.1861(5) ?
C1 C2 . 1.400(3) ?
C1 C6 . 1.406(3) ?
C1 S1 . 1.753(2) ?
C2 C3 . 1.385(3) ?
C2 Cl1 . 1.742(2) ?
C3 C4 . 1.387(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.385(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.399(3) ?
C5 Cl2 . 1.744(2) ?
C6 S2 . 1.753(2) ?
Na1 O4 . 2.320(3) ?
Na1 O3 . 2.339(3) ?
Na1 O1 . 2.3450(16) ?
Na1 O1 2 2.3450(16) ?
Na1 O2 2 2.4233(16) ?
Na1 O2 . 2.4233(16) ?
C7 O1 . 1.430(3) ?
C7 C8 . 1.519(4) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.521(4) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.515(3) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 O1 . 1.433(3) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 O2 . 1.426(3) ?
C11 C12 . 1.524(5) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.528(6) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C14 . 1.506(5) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 O2 . 1.427(3) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 O3 . 1.433(3) ?
C15 C16 . 1.517(3) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C16 2 1.510(5) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 O4 . 1.410(3) ?
C17 C18 . 1.521(5) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 C18 2 1.313(9) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
O3 C15 2 1.433(3) ?
O4 C17 2 1.410(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Cu1 S1 7 . 180.0 ?
S1 Cu1 S2 7 7 92.23(2) ?
S1 Cu1 S2 . 7 87.77(2) ?
S1 Cu1 S2 7 . 87.77(2) ?
S1 Cu1 S2 . . 92.23(2) ?
S2 Cu1 S2 7 . 180.0 ?
C2 C1 C6 . . 118.8(2) ?
C2 C1 S1 . . 121.57(17) ?
C6 C1 S1 . . 119.66(16) ?
C3 C2 C1 . . 122.2(2) ?
C3 C2 Cl1 . . 118.95(17) ?
C1 C2 Cl1 . . 118.86(17) ?
C2 C3 C4 . . 119.1(2) ?
C2 C3 H3 . . 120.4 ?
C4 C3 H3 . . 120.4 ?
C5 C4 C3 . . 119.3(2) ?
C5 C4 H4 . . 120.3 ?
C3 C4 H4 . . 120.3 ?
C4 C5 C6 . . 122.5(2) ?
C4 C5 Cl2 . . 118.51(18) ?
C6 C5 Cl2 . . 119.03(17) ?
C5 C6 C1 . . 118.1(2) ?
C5 C6 S2 . . 122.20(17) ?
C1 C6 S2 . . 119.66(16) ?
C1 S1 Cu1 . . 104.31(7) ?
C6 S2 Cu1 . . 103.94(7) ?
O4 Na1 O3 . . 180.0 ?
O4 Na1 O1 . . 90.85(5) ?
O3 Na1 O1 . . 89.15(5) ?
O4 Na1 O1 . 2 90.84(5) ?
O3 Na1 O1 . 2 89.16(5) ?
O1 Na1 O1 . 2 178.31(10) ?
O4 Na1 O2 . 2 88.77(5) ?
O3 Na1 O2 . 2 91.23(5) ?
O1 Na1 O2 . 2 91.43(6) ?
O1 Na1 O2 2 2 88.61(6) ?
O4 Na1 O2 . . 88.77(5) ?
O3 Na1 O2 . . 91.23(5) ?
O1 Na1 O2 . . 88.61(6) ?
O1 Na1 O2 2 . 91.43(6) ?
O2 Na1 O2 2 . 177.53(10) ?
O1 C7 C8 . . 104.9(2) ?
O1 C7 H7A . . 110.8 ?
C8 C7 H7A . . 110.8 ?
O1 C7 H7B . . 110.8 ?
C8 C7 H7B . . 110.8 ?
H7A C7 H7B . . 108.8 ?
C7 C8 C9 . . 104.2(2) ?
C7 C8 H8A . . 110.9 ?
C9 C8 H8A . . 110.9 ?
C7 C8 H8B . . 110.9 ?
C9 C8 H8B . . 110.9 ?
H8A C8 H8B . . 108.9 ?
C10 C9 C8 . . 104.6(2) ?
C10 C9 H9A . . 110.8 ?
C8 C9 H9A . . 110.8 ?
C10 C9 H9B . . 110.8 ?
C8 C9 H9B . . 110.8 ?
H9A C9 H9B . . 108.9 ?
O1 C10 C9 . . 106.8(2) ?
O1 C10 H10A . . 110.4 ?
C9 C10 H10A . . 110.4 ?
O1 C10 H10B . . 110.4 ?
C9 C10 H10B . . 110.4 ?
H10A C10 H10B . . 108.6 ?
O2 C11 C12 . . 104.0(2) ?
O2 C11 H11A . . 111.0 ?
C12 C11 H11A . . 111.0 ?
O2 C11 H11B . . 111.0 ?
C12 C11 H11B . . 111.0 ?
H11A C11 H11B . . 109.0 ?
C11 C12 C13 . . 103.6(2) ?
C11 C12 H12A . . 111.0 ?
C13 C12 H12A . . 111.0 ?
C11 C12 H12B . . 111.0 ?
C13 C12 H12B . . 111.0 ?
H12A C12 H12B . . 109.0 ?
C14 C13 C12 . . 103.8(3) ?
C14 C13 H13A . . 111.0 ?
C12 C13 H13A . . 111.0 ?
C14 C13 H13B . . 111.0 ?
C12 C13 H13B . . 111.0 ?
H13A C13 H13B . . 109.0 ?
O2 C14 C13 . . 106.5(3) ?
O2 C14 H14A . . 110.4 ?
C13 C14 H14A . . 110.4 ?
O2 C14 H14B . . 110.4 ?
C13 C14 H14B . . 110.4 ?
H14A C14 H14B . . 108.6 ?
O3 C15 C16 . . 105.88(19) ?
O3 C15 H15A . . 110.6 ?
C16 C15 H15A . . 110.6 ?
O3 C15 H15B . . 110.6 ?
C16 C15 H15B . . 110.6 ?
H15A C15 H15B . . 108.7 ?
C16 C16 C15 2 . 102.25(16) ?
C16 C16 H16A 2 . 111.3 ?
C15 C16 H16A . . 111.3 ?
C16 C16 H16B 2 . 111.3 ?
C15 C16 H16B . . 111.3 ?
H16A C16 H16B . . 109.2 ?
O4 C17 C18 . . 104.8(3) ?
O4 C17 H17A . . 110.8 ?
C18 C17 H17A . . 110.8 ?
O4 C17 H17B . . 110.8 ?
C18 C17 H17B . . 110.8 ?
H17A C17 H17B . . 108.9 ?
C18 C18 C17 2 . 106.0(3) ?
C18 C18 H18A 2 . 110.5 ?
C17 C18 H18A . . 110.5 ?
C18 C18 H18B 2 . 110.5 ?
C17 C18 H18B . . 110.5 ?
H18A C18 H18B . . 108.7 ?
C7 O1 C10 . . 106.09(18) ?
C7 O1 Na1 . . 129.66(15) ?
C10 O1 Na1 . . 121.87(15) ?
C11 O2 C14 . . 104.26(19) ?
C11 O2 Na1 . . 139.98(15) ?
C14 O2 Na1 . . 115.40(14) ?
C15 O3 C15 2 . 109.9(2) ?
C15 O3 Na1 2 . 125.06(12) ?
C15 O3 Na1 . . 125.06(12) ?
C17 O4 C17 2 . 108.8(3) ?
C17 O4 Na1 2 . 125.62(15) ?
C17 O4 Na1 . . 125.62(15) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 0.5(3) ?
S1 C1 C2 C3 . . . . -179.49(17) ?
C6 C1 C2 Cl1 . . . . -179.26(15) ?
S1 C1 C2 Cl1 . . . . 0.7(2) ?
C1 C2 C3 C4 . . . . -0.3(3) ?
Cl1 C2 C3 C4 . . . . 179.51(17) ?
C2 C3 C4 C5 . . . . -0.3(3) ?
C3 C4 C5 C6 . . . . 0.7(4) ?
C3 C4 C5 Cl2 . . . . 179.66(17) ?
C4 C5 C6 C1 . . . . -0.4(3) ?
Cl2 C5 C6 C1 . . . . -179.41(15) ?
C4 C5 C6 S2 . . . . 178.70(18) ?
Cl2 C5 C6 S2 . . . . -0.3(3) ?
C2 C1 C6 C5 . . . . -0.2(3) ?
S1 C1 C6 C5 . . . . 179.84(16) ?
C2 C1 C6 S2 . . . . -179.31(15) ?
S1 C1 C6 S2 . . . . 0.7(2) ?
C2 C1 S1 Cu1 . . . . -177.42(15) ?
C6 C1 S1 Cu1 . . . . 2.57(17) ?
C5 C6 S2 Cu1 . . . . 177.35(16) ?
C1 C6 S2 Cu1 . . . . -3.54(17) ?
O1 C7 C8 C9 . . . . 28.3(3) ?
C7 C8 C9 C10 . . . . -9.0(3) ?
C8 C9 C10 O1 . . . . -13.3(3) ?
O2 C11 C12 C13 . . . . -30.1(3) ?
C11 C12 C13 C14 . . . . 6.8(3) ?
C12 C13 C14 O2 . . . . 18.7(3) ?
O3 C15 C16 C16 . . . 2 -30.6(3) ?
O4 C17 C18 C18 . . . 2 26.2(9) ?
C8 C7 O1 C10 . . . . -37.7(3) ?
C8 C7 O1 Na1 . . . . 124.7(2) ?
C9 C10 O1 C7 . . . . 32.0(3) ?
C9 C10 O1 Na1 . . . . -132.0(2) ?
C12 C11 O2 C14 . . . . 42.8(3) ?
C12 C11 O2 Na1 . . . . -129.5(2) ?
C13 C14 O2 C11 . . . . -38.8(3) ?
C13 C14 O2 Na1 . . . . 135.69(18) ?
C16 C15 O3 C15 . . . 2 11.85(14) ?
C16 C15 O3 Na1 . . . . -168.15(14) ?
C18 C17 O4 C17 . . . 2 -8.8(3) ?
C18 C17 O4 Na1 . . . . 171.2(3) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4 H4 S1 4_545 0.95 3.03 3.717(2) 130.7 ?
C10 H10A Cl1 7_556 0.99 2.87 3.677(3) 139.0 ?
C14 H14A Cl2 5 0.99 2.83 3.601(3) 134.9 ?
C17 H17A Cl2 5 0.99 2.99 3.958(5) 167.2 ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6_02133ElisaHernandez
_database_code_depnum_ccdc_archive 'CCDC 1590260'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_publcif_datablock.id            {e346345e-73c0-423e-b765-cba65f259211}

_chemical_name_systematic        ?
_chemical_name_common            AG18_LT
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H4 Cl4 Cu K O S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         536.83

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.2707(10)
_cell_length_b                   3.9461(2)
_cell_length_c                   17.3670(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.370(2)
_cell_angle_gamma                90
_cell_volume                     1758.58(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1598
_cell_measurement_theta_min      2.4012
_cell_measurement_theta_max      21.7956
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056

_exptl_absorpt_coefficient_mu    2.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.91

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            13230
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             1613
_reflns_number_gt                1260
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1366
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_number_reflns         1613
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.590
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
S S 0.1246 0.1234 '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'
K K 0.2009 0.2494 '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'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.11268(18) 0.1172(11) 0.0967(3) 0.0280(10) Uani d . . . 1 . .
C C2 0.15781(19) 0.1252(13) 0.1552(3) 0.0353(12) Uani d . . . 1 . .
C C3 0.20383(19) 0.2531(13) 0.1423(3) 0.0420(13) Uani d . . . 1 . .
H H3 0.2342 0.2532 0.1835 0.05 Uiso calc U . R 1 . .
C C4 0.2058(2) 0.3817(14) 0.0691(3) 0.0409(13) Uani d . . . 1 . .
H H4 0.2374 0.4709 0.0593 0.049 Uiso calc U . R 1 . .
C C5 0.16143(19) 0.3789(12) 0.0106(3) 0.0331(11) Uani d . . . 1 . .
C C6 0.11477(17) 0.2482(11) 0.0223(3) 0.0283(10) Uani d . . . 1 . .
Cl Cl1 0.15660(6) -0.0363(3) 0.24800(8) 0.0483(4) Uani d . . . 1 . .
Cl Cl2 0.16448(5) 0.5437(3) -0.08181(8) 0.0441(4) Uani d . . . 1 . .
Cu Cu1 0 0 0 0.0282(3) Uani d . P S 1 . .
K K1 0.05111(13) 0.2329(11) 0.29271(19) 0.0684(9) Uani d . P . 0.5 . .
S S1 0.05463(5) -0.0540(3) 0.11290(8) 0.0335(4) Uani d . . . 1 . .
S S2 0.05812(5) 0.2498(3) -0.05222(8) 0.0380(4) Uani d . . . 1 . .
O O1 0.0457(4) 0.476(3) 0.2721(5) 0.066(3) Uani d . P . 0.5 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.387(7) ?
C1 C6 . 1.403(7) ?
C1 S1 . 1.745(5) ?
C2 C3 . 1.372(7) ?
C2 Cl1 . 1.740(5) ?
C3 C4 . 1.379(8) ?
C3 H3 . 0.95 ?
C4 C5 . 1.372(7) ?
C4 H4 . 0.95 ?
C5 C6 . 1.385(6) ?
C5 Cl2 . 1.749(5) ?
C6 S2 . 1.751(5) ?
Cl1 K1 . 3.215(4) ?
Cl2 K1 6_565 3.408(4) ?
Cu1 S2 5 2.1721(12) ?
Cu1 S2 . 2.1721(12) ?
Cu1 S1 5 2.1780(13) ?
Cu1 S1 . 2.1781(13) ?
K1 O1 2 2.726(10) ?
K1 K1 2 2.776(6) ?
K1 O1 1_545 3.006(9) ?
K1 S2 6_556 3.271(4) ?
K1 S1 . 3.342(3) ?
K1 S2 6_566 3.353(3) ?
K1 Cl2 6_566 3.408(4) ?
K1 S1 2 3.693(4) ?
K1 K1 1_565 3.9461(2) ?
K1 K1 1_545 3.9461(2) ?
K1 K1 2_565 4.825(4) ?
S1 K1 2 3.693(4) ?
S2 K1 6 3.271(4) ?
S2 K1 6_565 3.353(3) ?
O1 K1 2 2.726(10) ?
O1 K1 1_565 3.006(9) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 118.0(4) ?
C2 C1 S1 . . 122.0(4) ?
C6 C1 S1 . . 119.9(4) ?
C3 C2 C1 . . 122.2(5) ?
C3 C2 Cl1 . . 118.6(4) ?
C1 C2 Cl1 . . 119.2(4) ?
C2 C3 C4 . . 119.6(5) ?
C2 C3 H3 . . 120.2 ?
C4 C3 H3 . . 120.2 ?
C5 C4 C3 . . 119.1(5) ?
C5 C4 H4 . . 120.4 ?
C3 C4 H4 . . 120.4 ?
C4 C5 C6 . . 122.1(5) ?
C4 C5 Cl2 . . 118.6(4) ?
C6 C5 Cl2 . . 119.3(4) ?
C5 C6 C1 . . 118.9(5) ?
C5 C6 S2 . . 121.9(4) ?
C1 C6 S2 . . 119.2(3) ?
C2 Cl1 K1 . . 106.89(18) ?
C5 Cl2 K1 . 6_565 118.51(18) ?
S2 Cu1 S2 5 . 180.00(6) ?
S2 Cu1 S1 5 5 91.93(5) ?
S2 Cu1 S1 . 5 88.07(5) ?
S2 Cu1 S1 5 . 88.07(5) ?
S2 Cu1 S1 . . 91.93(5) ?
S1 Cu1 S1 5 . 180.0 ?
O1 K1 K1 2 2 21.4(2) ?
O1 K1 O1 2 1_545 106.5(2) ?
K1 K1 O1 2 1_545 85.5(2) ?
O1 K1 Cl1 2 . 142.5(2) ?
K1 K1 Cl1 2 . 131.02(16) ?
O1 K1 Cl1 1_545 . 70.4(2) ?
O1 K1 S2 2 6_556 115.3(2) ?
K1 K1 S2 2 6_556 108.50(14) ?
O1 K1 S2 1_545 6_556 60.84(18) ?
Cl1 K1 S2 . 6_556 96.15(11) ?
O1 K1 S1 2 . 86.8(2) ?
K1 K1 S1 2 . 73.61(13) ?
O1 K1 S1 1_545 . 64.1(2) ?
Cl1 K1 S1 . . 57.62(6) ?
S2 K1 S1 6_556 . 124.34(13) ?
O1 K1 S2 2 6_566 90.2(2) ?
K1 K1 S2 2 6_566 108.04(13) ?
O1 K1 S2 1_545 6_566 133.9(2) ?
Cl1 K1 S2 . 6_566 119.57(10) ?
S2 K1 S2 6_556 6_566 73.11(7) ?
S1 K1 S2 . 6_566 161.66(15) ?
O1 K1 Cl2 2 6_566 141.5(2) ?
K1 K1 Cl2 2 6_566 162.66(10) ?
O1 K1 Cl2 1_545 6_566 110.2(2) ?
Cl1 K1 Cl2 . 6_566 63.86(7) ?
S2 K1 Cl2 6_556 6_566 74.75(8) ?
S1 K1 Cl2 . 6_566 119.33(10) ?
S2 K1 Cl2 6_566 6_566 55.87(6) ?
O1 K1 S1 2 2 64.4(2) ?
K1 K1 S1 2 2 60.24(12) ?
O1 K1 S1 1_545 2 74.2(2) ?
Cl1 K1 S1 . 2 140.84(14) ?
S2 K1 S1 6_556 2 51.03(6) ?
S1 K1 S1 . 2 119.02(11) ?
S2 K1 S1 6_566 2 75.35(7) ?
Cl2 K1 S1 6_566 2 115.65(10) ?
O1 K1 K1 2 1_565 69.4(2) ?
K1 K1 K1 2 1_565 90.0000(10) ?
O1 K1 K1 1_545 1_565 173.21(19) ?
Cl1 K1 K1 . 1_565 109.30(8) ?
S2 K1 K1 6_556 1_565 125.61(6) ?
S1 K1 K1 . 1_565 109.80(8) ?
S2 K1 K1 6_566 1_565 52.49(8) ?
Cl2 K1 K1 6_566 1_565 75.01(8) ?
S1 K1 K1 2 1_565 107.85(7) ?
O1 K1 K1 2 1_545 110.6(2) ?
K1 K1 K1 2 1_545 89.9990(10) ?
O1 K1 K1 1_545 1_545 6.79(19) ?
Cl1 K1 K1 . 1_545 70.70(8) ?
S2 K1 K1 6_556 1_545 54.39(6) ?
S1 K1 K1 . 1_545 70.20(8) ?
S2 K1 K1 6_566 1_545 127.51(8) ?
Cl2 K1 K1 6_566 1_545 104.99(8) ?
S1 K1 K1 2 1_545 72.15(6) ?
K1 K1 K1 1_565 1_545 180.0 ?
O1 K1 K1 2 2_565 34.5(2) ?
K1 K1 K1 2 2_565 54.88(6) ?
O1 K1 K1 1_545 2_565 140.0(3) ?
Cl1 K1 K1 . 2_565 130.38(14) ?
S2 K1 K1 6_556 2_565 131.21(12) ?
S1 K1 K1 . 2_565 96.59(13) ?
S2 K1 K1 6_566 2_565 71.35(6) ?
Cl2 K1 K1 6_566 2_565 109.73(8) ?
S1 K1 K1 2 2_565 88.00(10) ?
K1 K1 K1 1_565 2_565 35.12(6) ?
K1 K1 K1 1_545 2_565 144.88(6) ?
C1 S1 Cu1 . . 104.30(16) ?
C1 S1 K1 . . 102.69(17) ?
Cu1 S1 K1 . . 131.56(8) ?
C1 S1 K1 . 2 136.00(17) ?
Cu1 S1 K1 . 2 87.50(6) ?
K1 S1 K1 . 2 46.15(10) ?
C6 S2 Cu1 . . 104.59(16) ?
C6 S2 K1 . 6 119.71(16) ?
Cu1 S2 K1 . 6 99.14(7) ?
C6 S2 K1 . 6_565 119.19(17) ?
Cu1 S2 K1 . 6_565 133.56(7) ?
K1 S2 K1 6 6_565 73.11(7) ?
K1 O1 K1 2 1_565 114.5(4) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . -0.6(7) ?
S1 C1 C2 C3 . . . . 178.6(4) ?
C6 C1 C2 Cl1 . . . . -179.8(3) ?
S1 C1 C2 Cl1 . . . . -0.6(6) ?
C1 C2 C3 C4 . . . . 0.6(8) ?
Cl1 C2 C3 C4 . . . . 179.8(4) ?
C2 C3 C4 C5 . . . . 0.0(8) ?
C3 C4 C5 C6 . . . . -0.6(8) ?
C3 C4 C5 Cl2 . . . . 179.8(4) ?
C4 C5 C6 C1 . . . . 0.6(7) ?
Cl2 C5 C6 C1 . . . . -179.9(3) ?
C4 C5 C6 S2 . . . . 179.2(4) ?
Cl2 C5 C6 S2 . . . . -1.2(6) ?
C2 C1 C6 C5 . . . . 0.0(7) ?
S1 C1 C6 C5 . . . . -179.2(3) ?
C2 C1 C6 S2 . . . . -178.7(3) ?
S1 C1 C6 S2 . . . . 2.1(5) ?
C3 C2 Cl1 K1 . . . . 137.0(4) ?
C1 C2 Cl1 K1 . . . . -43.8(4) ?
C4 C5 Cl2 K1 . . . 6_565 -161.1(4) ?
C6 C5 Cl2 K1 . . . 6_565 19.3(5) ?
C2 C1 S1 Cu1 . . . . -179.0(4) ?
C6 C1 S1 Cu1 . . . . 0.2(4) ?
C2 C1 S1 K1 . . . . 41.6(4) ?
C6 C1 S1 K1 . . . . -139.2(3) ?
C2 C1 S1 K1 . . . 2 79.5(5) ?
C6 C1 S1 K1 . . . 2 -101.3(4) ?
C5 C6 S2 Cu1 . . . . 178.1(4) ?
C1 C6 S2 Cu1 . . . . -3.2(4) ?
C5 C6 S2 K1 . . . 6 68.4(4) ?
C1 C6 S2 K1 . . . 6 -112.9(3) ?
C5 C6 S2 K1 . . . 6_565 -17.9(5) ?
C1 C6 S2 K1 . . . 6_565 160.8(3) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3 H3 Cl1 4 0.95 2.98 3.843(5) 151.8 ?



# start Validation Reply Form
_vrf_PLAT430_6_02133ElisaHernandez 
;
PROBLEM: Short Inter D...A Contact O1 ..O1 . 2.36 Ang.
RESPONSE: This atom has a 50% occupation factor, and as a
consequence this distance is not real as both locations are
never simultaneously occupied.
;
# end Validation Reply Form



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_01599ElisaHernandez
_database_code_depnum_ccdc_archive 'CCDC 1590258'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_publcif_datablock.id            {5e5abc6d-e66b-4e3f-8e0c-c3eb0fc9a58b}

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H52 Cl4 Cu K O6 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         953.499

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   12.2137(4)
_cell_length_b                   12.4992(5)
_cell_length_c                   15.7574(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.812(2)
_cell_angle_gamma                90
_cell_volume                     2263.16(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8761
_cell_measurement_theta_min      2.4074
_cell_measurement_theta_max      21.1468
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992

_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            72313
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             4133
_reflns_number_gt                2758
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.2052
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_number_reflns         4133
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1259P)²+1.1195P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5696(4) 0.6796(4) 0.6436(3) 0.0525(12) Uani d . . . 1 . .
C C2 0.6745(4) 0.6280(4) 0.6561(3) 0.0497(11) Uani d . . . 1 . .
C C3 0.7735(4) 0.6618(4) 0.7253(3) 0.0591(13) Uani d . . . 1 . .
C C4 0.7698(5) 0.7443(4) 0.7826(4) 0.0695(16) Uani d . . . 1 . .
H H4 0.8384 0.7661 0.8294 0.083 Uiso calc U . R 1 . .
C C5 0.6648(5) 0.7949(5) 0.7707(4) 0.0689(15) Uani d . . . 1 . .
H H5 0.6605 0.8514 0.8097 0.083 Uiso calc U . R 1 . .
C C6 0.5678(5) 0.7628(4) 0.7026(4) 0.0635(13) Uani d . . . 1 . .
C C7 1.0001(7) 0.0727(8) 0.2647(5) 0.110(3) Uani d . . . 1 . .
H H7A 1.0372 0.0182 0.2378 0.132 Uiso calc U . R 1 . .
H H7B 1.0613 0.1216 0.3021 0.132 Uiso calc U . R 1 . .
C C8 0.9146(8) 0.1324(8) 0.1942(5) 0.114(3) Uani d . . . 1 . .
H H8A 0.9146 0.2088 0.2107 0.137 Uiso calc U . R 1 . .
H H8B 0.9297 0.1268 0.1364 0.137 Uiso calc U . R 1 . .
C C9 0.8066(9) 0.0820(10) 0.1880(7) 0.148(4) Uani d . . . 1 . .
H H9A 0.7706 0.049 0.1278 0.178 Uiso calc U . R 1 . .
H H9B 0.7518 0.1352 0.1974 0.178 Uiso calc U . R 1 . .
C C10 0.8347(12) -0.0023(13) 0.2605(8) 0.209(8) Uani d . . . 1 . .
H H10A 0.7769 -0.0012 0.2918 0.25 Uiso calc U . R 1 . .
H H10B 0.8346 -0.0743 0.2342 0.25 Uiso calc U . R 1 . .
C C11 0.6990(6) -0.0939(7) 0.4381(5) 0.102(2) Uani d . . . 1 . .
H H11A 0.7433 -0.1502 0.4196 0.122 Uiso calc U . R 1 . .
H H11B 0.6383 -0.0659 0.3836 0.122 Uiso calc U . R 1 . .
C C12 0.6467(10) -0.1369(9) 0.5003(8) 0.153(4) Uani d . . . 1 . .
H H12A 0.6856 -0.2044 0.5273 0.184 Uiso calc U . R 1 . .
H H12B 0.563 -0.1517 0.4689 0.184 Uiso calc U . R 1 . .
C C13 0.6624(8) -0.0522(11) 0.5727(7) 0.148(4) Uani d . . . 1 . .
H H13A 0.5862 -0.0258 0.5733 0.177 Uiso calc U . R 1 . .
H H13B 0.7072 -0.0807 0.6331 0.177 Uiso calc U . R 1 . .
C C14 0.7266(7) 0.0321(7) 0.5462(5) 0.101(2) Uani d . . . 1 . .
H H14A 0.6739 0.0923 0.5185 0.122 Uiso calc U . R 1 . .
H H14B 0.7897 0.0594 0.5997 0.122 Uiso calc U . R 1 . .
C C15 1.0406(12) 0.2878(9) 0.4535(9) 0.158(4) Uani d . . . 1 . .
H H15A 1.0612 0.2509 0.4054 0.19 Uiso calc U . R 1 . .
H H15B 1.1034 0.3381 0.486 0.19 Uiso calc U . R 1 . .
C C16 0.9298(17) 0.3394(19) 0.4194(12) 0.287(12) Uani d . . . 1 . .
H H16A 0.9379 0.417 0.4101 0.345 Uiso calc U . R 1 . .
H H16B 0.8799 0.3067 0.3621 0.345 Uiso calc U . R 1 . .
C C17 0.8860(15) 0.320(2) 0.4900(15) 0.330(16) Uani d . . . 1 . .
H H17A 0.8655 0.3891 0.5117 0.396 Uiso calc U . R 1 . .
H H17B 0.8142 0.2766 0.467 0.396 Uiso calc U . R 1 . .
C C18 0.9677(15) 0.2662(13) 0.5622(10) 0.198(6) Uani d . . . 1 . .
H H18A 1.0227 0.3156 0.605 0.237 Uiso calc U . R 1 . .
H H18B 0.9307 0.2186 0.5948 0.237 Uiso calc U . R 1 . .
Cl Cl1 0.43601(14) 0.82809(13) 0.68709(12) 0.0886(5) Uani d . . . 1 . .
Cl Cl2 0.90529(12) 0.59811(13) 0.74057(10) 0.0797(5) Uani d . . . 1 . .
Cu Cu1 0.5 0.5 0.5 0.0464(3) Uani d . P S 1 . .
K K1 1.0 0 0.5 0.0671(5) Uani d . P S 1 . .
O O1 0.9428(5) 0.0224(5) 0.3188(3) 0.1140(18) Uani d . . . 1 . .
O O2 0.7738(4) -0.0112(4) 0.4836(4) 0.0939(14) Uani d . . . 1 . .
O O3 1.0148(9) 0.2143(6) 0.5131(6) 0.191(4) Uani d . . . 1 . .
S S1 0.68060(11) 0.52382(11) 0.58310(9) 0.0574(4) Uani d . . . 1 . .
S S2 0.44451(11) 0.64083(10) 0.55543(9) 0.0587(4) Uani d . . . 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.387(7) ?
C1 C6 . 1.400(7) ?
C1 S2 . 1.750(5) ?
C2 C3 . 1.391(6) ?
C2 S1 . 1.756(5) ?
C3 C4 . 1.380(8) ?
C3 Cl2 . 1.739(5) ?
C4 C5 . 1.385(8) ?
C4 H4 . 0.95 ?
C5 C6 . 1.361(8) ?
C5 H5 . 0.95 ?
C6 Cl1 . 1.746(6) ?
C7 O1 . 1.420(10) ?
C7 C8 . 1.447(11) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.435(12) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.505(15) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 O1 . 1.364(12) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 O2 . 1.405(8) ?
C11 C12 . 1.442(10) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.520(13) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C14 . 1.457(12) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 O2 . 1.409(9) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 O3 . 1.422(12) ?
C15 C16 . 1.430(16) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.409(19) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 C18 . 1.405(18) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 O3 . 1.286(12) ?
C18 K1 . 3.529(15) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
Cu1 S1 3_666 2.1705(12) ?
Cu1 S1 . 2.1705(12) ?
Cu1 S2 . 2.1730(13) ?
Cu1 S2 3_666 2.1730(13) ?
K1 O3 . 2.688(8) ?
K1 O3 3_756 2.688(8) ?
K1 O2 . 2.690(4) ?
K1 O2 3_756 2.690(4) ?
K1 O1 . 2.714(5) ?
K1 O1 3_756 2.714(5) ?
K1 C18 3_756 3.529(15) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 118.2(4) ?
C2 C1 S2 . . 120.0(4) ?
C6 C1 S2 . . 121.8(4) ?
C1 C2 C3 . . 119.0(5) ?
C1 C2 S1 . . 119.6(3) ?
C3 C2 S1 . . 121.4(4) ?
C4 C3 C2 . . 121.8(5) ?
C4 C3 Cl2 . . 119.0(4) ?
C2 C3 Cl2 . . 119.2(4) ?
C3 C4 C5 . . 119.1(5) ?
C3 C4 H4 . . 120.5 ?
C5 C4 H4 . . 120.5 ?
C6 C5 C4 . . 119.4(5) ?
C6 C5 H5 . . 120.3 ?
C4 C5 H5 . . 120.3 ?
C5 C6 C1 . . 122.4(5) ?
C5 C6 Cl1 . . 119.2(4) ?
C1 C6 Cl1 . . 118.4(4) ?
O1 C7 C8 . . 108.4(7) ?
O1 C7 H7A . . 110.0 ?
C8 C7 H7A . . 110.0 ?
O1 C7 H7B . . 110.0 ?
C8 C7 H7B . . 110.0 ?
H7A C7 H7B . . 108.4 ?
C9 C8 C7 . . 103.5(8) ?
C9 C8 H8A . . 111.1 ?
C7 C8 H8A . . 111.1 ?
C9 C8 H8B . . 111.1 ?
C7 C8 H8B . . 111.1 ?
H8A C8 H8B . . 109.0 ?
C8 C9 C10 . . 106.7(8) ?
C8 C9 H9A . . 110.4 ?
C10 C9 H9A . . 110.4 ?
C8 C9 H9B . . 110.4 ?
C10 C9 H9B . . 110.4 ?
H9A C9 H9B . . 108.6 ?
O1 C10 C9 . . 105.8(9) ?
O1 C10 H10A . . 110.6 ?
C9 C10 H10A . . 110.6 ?
O1 C10 H10B . . 110.6 ?
C9 C10 H10B . . 110.6 ?
H10A C10 H10B . . 108.7 ?
O2 C11 C12 . . 106.8(7) ?
O2 C11 H11A . . 110.4 ?
C12 C11 H11A . . 110.4 ?
O2 C11 H11B . . 110.4 ?
C12 C11 H11B . . 110.4 ?
H11A C11 H11B . . 108.6 ?
C11 C12 C13 . . 106.1(8) ?
C11 C12 H12A . . 110.5 ?
C13 C12 H12A . . 110.5 ?
C11 C12 H12B . . 110.5 ?
C13 C12 H12B . . 110.5 ?
H12A C12 H12B . . 108.7 ?
C14 C13 C12 . . 103.4(7) ?
C14 C13 H13A . . 111.1 ?
C12 C13 H13A . . 111.1 ?
C14 C13 H13B . . 111.1 ?
C12 C13 H13B . . 111.1 ?
H13A C13 H13B . . 109.0 ?
O2 C14 C13 . . 108.1(8) ?
O2 C14 H14A . . 110.1 ?
C13 C14 H14A . . 110.1 ?
O2 C14 H14B . . 110.1 ?
C13 C14 H14B . . 110.1 ?
H14A C14 H14B . . 108.4 ?
O3 C15 C16 . . 98.4(11) ?
O3 C15 H15A . . 112.1 ?
C16 C15 H15A . . 112.1 ?
O3 C15 H15B . . 112.1 ?
C16 C15 H15B . . 112.1 ?
H15A C15 H15B . . 109.7 ?
C17 C16 C15 . . 100.9(12) ?
C17 C16 H16A . . 111.6 ?
C15 C16 H16A . . 111.6 ?
C17 C16 H16B . . 111.6 ?
C15 C16 H16B . . 111.6 ?
H16A C16 H16B . . 109.4 ?
C18 C17 C16 . . 111.5(12) ?
C18 C17 H17A . . 109.3 ?
C16 C17 H17A . . 109.3 ?
C18 C17 H17B . . 109.3 ?
C16 C17 H17B . . 109.3 ?
H17A C17 H17B . . 108.0 ?
O3 C18 C17 . . 95.4(12) ?
O3 C18 K1 . . 40.7(7) ?
C17 C18 K1 . . 110.0(14) ?
O3 C18 H18A . . 112.7 ?
C17 C18 H18A . . 112.7 ?
K1 C18 H18A . . 131.5 ?
O3 C18 H18B . . 112.7 ?
C17 C18 H18B . . 112.7 ?
K1 C18 H18B . . 72.0 ?
H18A C18 H18B . . 110.1 ?
S1 Cu1 S1 3_666 . 180.0 ?
S1 Cu1 S2 3_666 . 87.82(5) ?
S1 Cu1 S2 . . 92.18(5) ?
S1 Cu1 S2 3_666 3_666 92.18(5) ?
S1 Cu1 S2 . 3_666 87.82(5) ?
S2 Cu1 S2 . 3_666 180.0 ?
O3 K1 O3 . 3_756 180.0 ?
O3 K1 O2 . . 95.7(2) ?
O3 K1 O2 3_756 . 84.3(2) ?
O3 K1 O2 . 3_756 84.3(2) ?
O3 K1 O2 3_756 3_756 95.7(2) ?
O2 K1 O2 . 3_756 180.0 ?
O3 K1 O1 . . 88.0(2) ?
O3 K1 O1 3_756 . 92.0(2) ?
O2 K1 O1 . . 90.81(17) ?
O2 K1 O1 3_756 . 89.19(17) ?
O3 K1 O1 . 3_756 92.0(2) ?
O3 K1 O1 3_756 3_756 88.0(2) ?
O2 K1 O1 . 3_756 89.19(17) ?
O2 K1 O1 3_756 3_756 90.81(17) ?
O1 K1 O1 . 3_756 180.0 ?
O3 K1 C18 . 3_756 161.8(2) ?
O3 K1 C18 3_756 3_756 18.2(2) ?
O2 K1 C18 . 3_756 97.6(3) ?
O2 K1 C18 3_756 3_756 82.4(3) ?
O1 K1 C18 . 3_756 79.5(3) ?
O1 K1 C18 3_756 3_756 100.5(3) ?
O3 K1 C18 . . 18.2(2) ?
O3 K1 C18 3_756 . 161.8(2) ?
O2 K1 C18 . . 82.4(3) ?
O2 K1 C18 3_756 . 97.6(3) ?
O1 K1 C18 . . 100.5(3) ?
O1 K1 C18 3_756 . 79.5(3) ?
C18 K1 C18 3_756 . 180.0 ?
C10 O1 C7 . . 104.9(6) ?
C10 O1 K1 . . 122.1(6) ?
C7 O1 K1 . . 132.3(5) ?
C11 O2 C14 . . 106.9(6) ?
C11 O2 K1 . . 123.8(4) ?
C14 O2 K1 . . 124.3(4) ?
C18 O3 C15 . . 108.4(10) ?
C18 O3 K1 . . 121.1(9) ?
C15 O3 K1 . . 128.1(6) ?
C2 S1 Cu1 . . 103.71(16) ?
C1 S2 Cu1 . . 103.66(17) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . -1.1(7) ?
S2 C1 C2 C3 . . . . 178.5(4) ?
C6 C1 C2 S1 . . . . -179.7(4) ?
S2 C1 C2 S1 . . . . 0.0(5) ?
C1 C2 C3 C4 . . . . 0.8(7) ?
S1 C2 C3 C4 . . . . 179.4(4) ?
C1 C2 C3 Cl2 . . . . -179.4(3) ?
S1 C2 C3 Cl2 . . . . -0.9(6) ?
C2 C3 C4 C5 . . . . 0.0(8) ?
Cl2 C3 C4 C5 . . . . -179.8(4) ?
C3 C4 C5 C6 . . . . -0.5(8) ?
C4 C5 C6 C1 . . . . 0.2(8) ?
C4 C5 C6 Cl1 . . . . -179.1(4) ?
C2 C1 C6 C5 . . . . 0.6(8) ?
S2 C1 C6 C5 . . . . -179.0(4) ?
C2 C1 C6 Cl1 . . . . 179.9(4) ?
S2 C1 C6 Cl1 . . . . 0.3(6) ?
O1 C7 C8 C9 . . . . -22.0(11) ?
C7 C8 C9 C10 . . . . 3.2(13) ?
C8 C9 C10 O1 . . . . 17.1(15) ?
O2 C11 C12 C13 . . . . 18.8(11) ?
C11 C12 C13 C14 . . . . -1.6(12) ?
C12 C13 C14 O2 . . . . -16.2(11) ?
O3 C15 C16 C17 . . . . 24.(2) ?
C15 C16 C17 C18 . . . . 3.(3) ?
C16 C17 C18 O3 . . . . -31.(3) ?
C16 C17 C18 K1 . . . . -71.(2) ?
C9 C10 O1 C7 . . . . -30.2(13) ?
C9 C10 O1 K1 . . . . 141.3(7) ?
C8 C7 O1 C10 . . . . 33.7(12) ?
C8 C7 O1 K1 . . . . -136.7(6) ?
C12 C11 O2 C14 . . . . -29.5(10) ?
C12 C11 O2 K1 . . . . 126.2(7) ?
C13 C14 O2 C11 . . . . 28.8(9) ?
C13 C14 O2 K1 . . . . -126.8(6) ?
C17 C18 O3 C15 . . . . 49.1(18) ?
K1 C18 O3 C15 . . . . 163.8(14) ?
C17 C18 O3 K1 . . . . -114.7(13) ?
C16 C15 O3 C18 . . . . -49.7(16) ?
C16 C15 O3 K1 . . . . 112.7(12) ?
C1 C2 S1 Cu1 . . . . -6.3(4) ?
C3 C2 S1 Cu1 . . . . 175.1(4) ?
C2 C1 S2 Cu1 . . . . 6.4(4) ?
C6 C1 S2 Cu1 . . . . -174.0(4) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C5 H5 S1 2_656 0.95 3.01 3.757(5) 136.9 ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5_02118ElisaHernandez
_database_code_depnum_ccdc_archive 'CCDC 1590259'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_publcif_datablock.id            {1ed84585-15b5-4ce1-b465-28d3c3c7e05e}

_chemical_name_systematic        ?
_chemical_name_common            AG35_LT
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H46 Cl16 Cu8 N10 S16'
_chemical_formula_iupac          ?
_chemical_formula_weight         2591.63

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   7.8265(11)
_cell_length_b                   13.1970(14)
_cell_length_c                   44.680(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.759(5)
_cell_angle_gamma                90
_cell_volume                     4609.5(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2468
_cell_measurement_theta_min      2.7190
_cell_measurement_theta_max      22.1472
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2568

_exptl_absorpt_coefficient_mu    2.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.76

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            37411
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53

_refine_special_details          
;
;

_reflns_number_total             8456
_reflns_number_gt                5395
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1558
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_number_reflns         8456
_refine_ls_number_parameters     537
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.788
_refine_diff_density_min         -1.253
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
S S 0.1246 0.1234 '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'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.1356(8) 0.3140(4) 0.13666(16) 0.0255(16) Uani d . . . 1 . .
C C2 0.0603(9) 0.2220(5) 0.12922(18) 0.0325(18) Uani d . . . 1 . .
C C3 0.0403(9) 0.1918(5) 0.10005(19) 0.038(2) Uani d . . . 1 . .
H H3 -0.0097 0.1276 0.0956 0.045 Uiso calc U . R 1 . .
C C4 0.0905(9) 0.2515(5) 0.07708(18) 0.0375(19) Uani d . . . 1 . .
H H4 0.0757 0.2298 0.0568 0.045 Uiso calc U . R 1 . .
C C5 0.1635(9) 0.3447(5) 0.08409(16) 0.0310(17) Uani d . . . 1 . .
C C6 0.1863(8) 0.3770(5) 0.11336(16) 0.0260(16) Uani d . . . 1 . .
C C7 0.4693(7) 0.6047(4) 0.22665(16) 0.0229(15) Uani d . . . 1 . .
C C8 0.5477(8) 0.6232(5) 0.25463(16) 0.0316(17) Uani d . . . 1 . .
C C9 0.6543(9) 0.7038(5) 0.26018(18) 0.0369(18) Uani d . . . 1 . .
H H9 0.7053 0.7143 0.2797 0.044 Uiso calc U . R 1 . .
C C10 0.6870(9) 0.7697(5) 0.23720(18) 0.0380(19) Uani d . . . 1 . .
H H10 0.7605 0.8262 0.2407 0.046 Uiso calc U . R 1 . .
C C11 0.6119(8) 0.7527(5) 0.20895(17) 0.0301(17) Uani d . . . 1 . .
C C12 0.5038(8) 0.6709(5) 0.20284(16) 0.0244(16) Uani d . . . 1 . .
C C13 0.8156(7) 0.3848(4) 0.43932(16) 0.0220(15) Uani d . . . 1 . .
C C14 0.8198(8) 0.3531(5) 0.40976(16) 0.0260(16) Uani d . . . 1 . .
C C15 0.8809(8) 0.2576(5) 0.40249(17) 0.0320(17) Uani d . . . 1 . .
H H15 0.8824 0.2369 0.3821 0.038 Uiso calc U . R 1 . .
C C16 0.9390(8) 0.1934(5) 0.42492(17) 0.0316(18) Uani d . . . 1 . .
H H16 0.9798 0.128 0.42 0.038 Uiso calc U . R 1 . .
C C17 0.9385(8) 0.2233(4) 0.45452(17) 0.0263(16) Uani d . . . 1 . .
C C18 0.8764(7) 0.3201(5) 0.46192(15) 0.0224(15) Uani d . . . 1 . .
C C19 0.6174(7) 0.6864(4) 0.53380(16) 0.0212(15) Uani d . . . 1 . .
C C20 0.5440(7) 0.7785(4) 0.54270(17) 0.0250(16) Uani d . . . 1 . .
C C21 0.5270(8) 0.7999(5) 0.57258(17) 0.0301(17) Uani d . . . 1 . .
H H21 0.4741 0.8612 0.5784 0.036 Uiso calc U . R 1 . .
C C22 0.5869(8) 0.7322(5) 0.59407(17) 0.0315(17) Uani d . . . 1 . .
H H22 0.5744 0.7465 0.6147 0.038 Uiso calc U . R 1 . .
C C23 0.6655(8) 0.6434(4) 0.58564(15) 0.0239(15) Uani d . . . 1 . .
C C24 0.6772(7) 0.6181(4) 0.55558(16) 0.0214(15) Uani d . . . 1 . .
C C25 -0.1191(9) 0.5789(5) 0.1736(2) 0.0376(19) Uani d . . . 1 . .
C C26 -0.1752(10) 0.5668(6) 0.14273(19) 0.054(2) Uani d . . . 1 . .
H H26A -0.2238 0.6308 0.1351 0.08 Uiso calc U . R 1 . .
H H26B -0.2625 0.5136 0.141 0.08 Uiso calc U . R 1 . .
H H26C -0.0777 0.5478 0.131 0.08 Uiso calc U . R 1 . .
C C27 0.1948(9) 0.7616(6) 0.27171(19) 0.0373(19) Uani d . . . 1 . .
C C28 0.2742(10) 0.8412(6) 0.2905(2) 0.059(3) Uani d . . . 1 . .
H H28A 0.386 0.8179 0.2986 0.088 Uiso calc U . R 1 . .
H H28B 0.2007 0.8565 0.3071 0.088 Uiso calc U . R 1 . .
H H28C 0.289 0.9023 0.2785 0.088 Uiso calc U . R 1 . .
C C29 -0.0733(10) 0.4294(6) 0.2834(2) 0.042(2) Uani d . . . 1 . .
C C30 -0.1328(11) 0.3625(6) 0.3066(2) 0.062(3) Uani d . . . 1 . .
H H30A -0.0939 0.2933 0.3029 0.093 Uiso calc U . R 1 . .
H H30B -0.2581 0.3639 0.3063 0.093 Uiso calc U . R 1 . .
H H30C -0.0865 0.3853 0.3262 0.093 Uiso calc U . R 1 . .
C C31 0.3145(9) 0.8393(6) 0.43888(19) 0.040(2) Uani d . . . 1 . .
C C32 0.2774(12) 0.9430(5) 0.4308(2) 0.066(3) Uani d . . . 1 . .
H H32A 0.1663 0.9463 0.4197 0.1 Uiso calc U . R 1 . .
H H32B 0.3667 0.9688 0.4182 0.1 Uiso calc U . R 1 . .
H H32C 0.2738 0.9843 0.449 0.1 Uiso calc U . R 1 . .
C C33 0.4093(11) 0.7597(7) 0.3695(2) 0.057(3) Uani d . . . 1 . .
C C34 0.4933(12) 0.6656(7) 0.3753(3) 0.092(4) Uani d . . . 1 . .
H H34A 0.5451 0.666 0.3958 0.138 Uiso calc U . R 1 . .
H H34B 0.5827 0.6558 0.361 0.138 Uiso calc U . R 1 . .
H H34C 0.41 0.6103 0.3733 0.138 Uiso calc U . R 1 . .
Cl Cl1 -0.0023(3) 0.14372(13) 0.15780(5) 0.0490(6) Uani d . . . 1 . .
Cl Cl2 0.2291(3) 0.42248(14) 0.05533(5) 0.0478(5) Uani d . . . 1 . .
Cl Cl3 0.5016(3) 0.54180(15) 0.28382(5) 0.0482(5) Uani d . . . 1 . .
Cl Cl4 0.6574(3) 0.83368(13) 0.17971(5) 0.0450(5) Uani d . . . 1 . .
Cl Cl5 0.7447(2) 0.43252(13) 0.38127(4) 0.0407(5) Uani d . . . 1 . .
Cl Cl6 1.0144(2) 0.14335(12) 0.48264(5) 0.0385(5) Uani d . . . 1 . .
Cl Cl7 0.4717(2) 0.86464(12) 0.51604(5) 0.0380(5) Uani d . . . 1 . .
Cl Cl8 0.7534(2) 0.56230(13) 0.61296(4) 0.0376(5) Uani d . . . 1 . .
Cu Cu1 0.29792(9) 0.49928(5) 0.17066(2) 0.0238(2) Uani d . . . 1 . .
Cu Cu2 0.76340(9) 0.51019(5) 0.49662(2) 0.0213(2) Uani d . . . 1 . .
Cu Cu3 0.06794(12) 0.57304(7) 0.23576(2) 0.0404(3) Uani d . . . 1 . .
Cu Cu4 0.38094(10) 0.63930(6) 0.47239(2) 0.0354(3) Uani d . . . 1 . .
N N1 -0.0711(7) 0.5864(4) 0.19786(16) 0.0371(16) Uani d . . . 1 . .
N N2 0.1354(8) 0.6994(5) 0.25725(16) 0.0423(17) Uani d . . . 1 . .
N N3 -0.0273(8) 0.4792(5) 0.26541(17) 0.0461(18) Uani d . . . 1 . .
N N4 0.3435(8) 0.7597(5) 0.44596(15) 0.0411(16) Uani d . . . 1 . .
N N5 0.3438(11) 0.8325(6) 0.3652(2) 0.077(3) Uani d . . . 1 . .
S S1 0.1720(2) 0.35310(12) 0.17374(4) 0.0334(5) Uani d . . . 1 . .
S S2 0.2810(2) 0.49547(12) 0.12213(4) 0.0309(4) Uani d . . . 1 . .
S S3 0.3295(2) 0.50196(12) 0.21961(4) 0.0275(4) Uani d . . . 1 . .
S S4 0.4106(2) 0.64922(12) 0.16704(4) 0.0315(4) Uani d . . . 1 . .
S S5 0.7331(2) 0.50410(12) 0.44808(4) 0.0260(4) Uani d . . . 1 . .
S S6 0.88212(19) 0.36031(11) 0.49925(4) 0.0235(4) Uani d . . . 1 . .
S S7 0.64249(19) 0.65971(11) 0.49567(4) 0.0222(4) Uani d . . . 1 . .
S S8 0.77595(19) 0.50413(11) 0.54579(4) 0.0220(4) Uani d . . . 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.383(9) ?
C1 C6 . 1.404(9) ?
C1 S1 . 1.745(7) ?
C2 C3 . 1.365(10) ?
C2 Cl1 . 1.731(8) ?
C3 C4 . 1.367(10) ?
C3 H3 . 0.95 ?
C4 C5 . 1.385(9) ?
C4 H4 . 0.95 ?
C5 C6 . 1.379(9) ?
C5 Cl2 . 1.742(7) ?
C6 S2 . 1.767(6) ?
C7 C8 . 1.388(9) ?
C7 C12 . 1.413(9) ?
C7 S3 . 1.761(6) ?
C8 C9 . 1.367(9) ?
C8 Cl3 . 1.741(7) ?
C9 C10 . 1.378(10) ?
C9 H9 . 0.95 ?
C10 C11 . 1.385(10) ?
C10 H10 . 0.95 ?
C11 C12 . 1.391(9) ?
C11 Cl4 . 1.738(7) ?
C12 S4 . 1.749(7) ?
C13 C14 . 1.387(9) ?
C13 C18 . 1.389(9) ?
C13 S5 . 1.752(6) ?
C14 C15 . 1.392(9) ?
C14 Cl5 . 1.730(7) ?
C15 C16 . 1.373(9) ?
C15 H15 . 0.95 ?
C16 C17 . 1.380(10) ?
C16 H16 . 0.95 ?
C17 C18 . 1.411(8) ?
C17 Cl6 . 1.724(7) ?
C18 S6 . 1.749(7) ?
C19 C24 . 1.391(9) ?
C19 C20 . 1.410(8) ?
C19 S7 . 1.760(7) ?
C20 C21 . 1.377(10) ?
C20 Cl7 . 1.723(7) ?
C21 C22 . 1.377(9) ?
C21 H21 . 0.95 ?
C22 C23 . 1.383(9) ?
C22 H22 . 0.95 ?
C23 C24 . 1.392(9) ?
C23 Cl8 . 1.740(7) ?
C24 S8 . 1.756(6) ?
C25 N1 . 1.133(10) ?
C25 C26 . 1.437(11) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 N2 . 1.131(9) ?
C27 C28 . 1.465(11) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 N3 . 1.112(10) ?
C29 C30 . 1.454(12) ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 N4 . 1.118(8) ?
C31 C32 . 1.441(10) ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 N5 . 1.101(10) ?
C33 C34 . 1.423(12) ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
Cu1 S2 . 2.166(2) ?
Cu1 S1 . 2.1736(18) ?
Cu1 S4 . 2.1755(18) ?
Cu1 S3 . 2.189(2) ?
Cu2 S5 . 2.172(2) ?
Cu2 S6 . 2.1861(17) ?
Cu2 S7 . 2.1878(16) ?
Cu2 S8 . 2.196(2) ?
Cu2 Cu4 3_666 2.6901(12) ?
Cu3 N1 . 1.976(7) ?
Cu3 N3 . 1.984(7) ?
Cu3 N2 . 1.983(7) ?
Cu3 S3 . 2.395(2) ?
Cu4 N4 . 1.993(6) ?
Cu4 S7 . 2.2670(18) ?
Cu4 S8 3_666 2.3779(17) ?
Cu4 S6 3_666 2.4690(19) ?
Cu4 Cu2 3_666 2.6902(12) ?
S6 Cu4 3_666 2.4690(19) ?
S8 Cu4 3_666 2.3778(17) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 118.3(7) ?
C2 C1 S1 . . 122.4(6) ?
C6 C1 S1 . . 119.3(5) ?
C3 C2 C1 . . 120.9(7) ?
C3 C2 Cl1 . . 120.4(5) ?
C1 C2 Cl1 . . 118.6(6) ?
C2 C3 C4 . . 121.6(7) ?
C2 C3 H3 . . 119.2 ?
C4 C3 H3 . . 119.2 ?
C3 C4 C5 . . 118.2(7) ?
C3 C4 H4 . . 120.9 ?
C5 C4 H4 . . 120.9 ?
C6 C5 C4 . . 121.5(7) ?
C6 C5 Cl2 . . 119.2(5) ?
C4 C5 Cl2 . . 119.3(6) ?
C5 C6 C1 . . 119.5(6) ?
C5 C6 S2 . . 121.2(6) ?
C1 C6 S2 . . 119.3(5) ?
C8 C7 C12 . . 118.5(6) ?
C8 C7 S3 . . 122.7(5) ?
C12 C7 S3 . . 118.8(5) ?
C9 C8 C7 . . 122.7(7) ?
C9 C8 Cl3 . . 119.4(6) ?
C7 C8 Cl3 . . 117.9(5) ?
C8 C9 C10 . . 119.3(7) ?
C8 C9 H9 . . 120.4 ?
C10 C9 H9 . . 120.4 ?
C9 C10 C11 . . 119.4(7) ?
C9 C10 H10 . . 120.3 ?
C11 C10 H10 . . 120.3 ?
C10 C11 C12 . . 122.2(7) ?
C10 C11 Cl4 . . 119.5(5) ?
C12 C11 Cl4 . . 118.3(6) ?
C11 C12 C7 . . 118.0(6) ?
C11 C12 S4 . . 122.0(5) ?
C7 C12 S4 . . 120.1(5) ?
C14 C13 C18 . . 118.9(6) ?
C14 C13 S5 . . 120.6(5) ?
C18 C13 S5 . . 120.5(5) ?
C13 C14 C15 . . 121.3(6) ?
C13 C14 Cl5 . . 119.6(5) ?
C15 C14 Cl5 . . 119.0(6) ?
C16 C15 C14 . . 119.6(7) ?
C16 C15 H15 . . 120.2 ?
C14 C15 H15 . . 120.2 ?
C15 C16 C17 . . 120.5(6) ?
C15 C16 H16 . . 119.8 ?
C17 C16 H16 . . 119.8 ?
C16 C17 C18 . . 120.0(6) ?
C16 C17 Cl6 . . 120.4(5) ?
C18 C17 Cl6 . . 119.6(6) ?
C13 C18 C17 . . 119.8(6) ?
C13 C18 S6 . . 119.9(5) ?
C17 C18 S6 . . 120.3(5) ?
C24 C19 C20 . . 119.3(6) ?
C24 C19 S7 . . 119.9(5) ?
C20 C19 S7 . . 120.8(5) ?
C21 C20 C19 . . 120.7(6) ?
C21 C20 Cl7 . . 119.4(5) ?
C19 C20 Cl7 . . 119.9(6) ?
C22 C21 C20 . . 119.8(6) ?
C22 C21 H21 . . 120.1 ?
C20 C21 H21 . . 120.1 ?
C21 C22 C23 . . 120.0(7) ?
C21 C22 H22 . . 120.0 ?
C23 C22 H22 . . 120.0 ?
C22 C23 C24 . . 121.1(6) ?
C22 C23 Cl8 . . 119.7(6) ?
C24 C23 Cl8 . . 119.1(5) ?
C23 C24 C19 . . 118.9(6) ?
C23 C24 S8 . . 119.8(5) ?
C19 C24 S8 . . 121.2(5) ?
N1 C25 C26 . . 178.0(8) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N2 C27 C28 . . 179.1(9) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
N3 C29 C30 . . 178.9(9) ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
N4 C31 C32 . . 178.1(9) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
N5 C33 C34 . . 179.4(13) ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
S2 Cu1 S1 . . 92.11(7) ?
S2 Cu1 S4 . . 87.26(7) ?
S1 Cu1 S4 . . 176.93(8) ?
S2 Cu1 S3 . . 177.00(7) ?
S1 Cu1 S3 . . 88.90(7) ?
S4 Cu1 S3 . . 91.89(7) ?
S5 Cu2 S6 . . 92.63(7) ?
S5 Cu2 S7 . . 89.30(7) ?
S6 Cu2 S7 . . 177.95(8) ?
S5 Cu2 S8 . . 174.40(7) ?
S6 Cu2 S8 . . 85.11(7) ?
S7 Cu2 S8 . . 92.91(7) ?
S5 Cu2 Cu4 . 3_666 117.30(6) ?
S6 Cu2 Cu4 . 3_666 59.78(5) ?
S7 Cu2 Cu4 . 3_666 118.65(6) ?
S8 Cu2 Cu4 . 3_666 57.17(5) ?
N1 Cu3 N3 . . 114.7(3) ?
N1 Cu3 N2 . . 117.6(3) ?
N3 Cu3 N2 . . 107.5(3) ?
N1 Cu3 S3 . . 102.72(18) ?
N3 Cu3 S3 . . 108.11(19) ?
N2 Cu3 S3 . . 105.29(18) ?
N4 Cu4 S7 . . 106.31(18) ?
N4 Cu4 S8 . 3_666 111.93(18) ?
S7 Cu4 S8 . 3_666 133.73(6) ?
N4 Cu4 S6 . 3_666 101.54(19) ?
S7 Cu4 S6 . 3_666 121.41(7) ?
S8 Cu4 S6 3_666 3_666 75.37(6) ?
N4 Cu4 Cu2 . 3_666 146.76(18) ?
S7 Cu4 Cu2 . 3_666 104.08(6) ?
S8 Cu4 Cu2 3_666 3_666 50.91(5) ?
S6 Cu4 Cu2 3_666 3_666 49.92(4) ?
C25 N1 Cu3 . . 162.6(6) ?
C27 N2 Cu3 . . 168.4(6) ?
C29 N3 Cu3 . . 175.3(7) ?
C31 N4 Cu4 . . 160.0(7) ?
C1 S1 Cu1 . . 104.8(2) ?
C6 S2 Cu1 . . 104.3(3) ?
C7 S3 Cu1 . . 103.3(2) ?
C7 S3 Cu3 . . 100.2(2) ?
Cu1 S3 Cu3 . . 104.50(7) ?
C12 S4 Cu1 . . 103.5(2) ?
C13 S5 Cu2 . . 103.4(2) ?
C18 S6 Cu2 . . 103.4(2) ?
C18 S6 Cu4 . 3_666 120.4(2) ?
Cu2 S6 Cu4 . 3_666 70.30(5) ?
C19 S7 Cu2 . . 103.3(2) ?
C19 S7 Cu4 . . 109.1(2) ?
Cu2 S7 Cu4 . . 106.37(7) ?
C24 S8 Cu2 . . 102.7(2) ?
C24 S8 Cu4 . 3_666 122.7(2) ?
Cu2 S8 Cu4 . 3_666 71.93(6) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 1.9(10) ?
S1 C1 C2 C3 . . . . -177.2(5) ?
C6 C1 C2 Cl1 . . . . 179.9(5) ?
S1 C1 C2 Cl1 . . . . 0.8(8) ?
C1 C2 C3 C4 . . . . -1.3(11) ?
Cl1 C2 C3 C4 . . . . -179.2(5) ?
C2 C3 C4 C5 . . . . 0.2(11) ?
C3 C4 C5 C6 . . . . 0.2(10) ?
C3 C4 C5 Cl2 . . . . 179.9(5) ?
C4 C5 C6 C1 . . . . 0.5(10) ?
Cl2 C5 C6 C1 . . . . -179.2(5) ?
C4 C5 C6 S2 . . . . 179.5(5) ?
Cl2 C5 C6 S2 . . . . -0.2(8) ?
C2 C1 C6 C5 . . . . -1.5(9) ?
S1 C1 C6 C5 . . . . 177.6(5) ?
C2 C1 C6 S2 . . . . 179.4(5) ?
S1 C1 C6 S2 . . . . -1.5(7) ?
C12 C7 C8 C9 . . . . 1.2(10) ?
S3 C7 C8 C9 . . . . -179.0(5) ?
C12 C7 C8 Cl3 . . . . 179.2(5) ?
S3 C7 C8 Cl3 . . . . -1.1(8) ?
C7 C8 C9 C10 . . . . -0.4(11) ?
Cl3 C8 C9 C10 . . . . -178.3(5) ?
C8 C9 C10 C11 . . . . -0.2(11) ?
C9 C10 C11 C12 . . . . 0.0(10) ?
C9 C10 C11 Cl4 . . . . -178.3(5) ?
C10 C11 C12 C7 . . . . 0.9(9) ?
Cl4 C11 C12 C7 . . . . 179.2(5) ?
C10 C11 C12 S4 . . . . -179.5(5) ?
Cl4 C11 C12 S4 . . . . -1.2(8) ?
C8 C7 C12 C11 . . . . -1.4(9) ?
S3 C7 C12 C11 . . . . 178.8(5) ?
C8 C7 C12 S4 . . . . 178.9(5) ?
S3 C7 C12 S4 . . . . -0.9(7) ?
C18 C13 C14 C15 . . . . 1.1(9) ?
S5 C13 C14 C15 . . . . -178.3(5) ?
C18 C13 C14 Cl5 . . . . 180.0(4) ?
S5 C13 C14 Cl5 . . . . 0.6(7) ?
C13 C14 C15 C16 . . . . -0.3(10) ?
Cl5 C14 C15 C16 . . . . -179.2(5) ?
C14 C15 C16 C17 . . . . -0.5(10) ?
C15 C16 C17 C18 . . . . 0.6(10) ?
C15 C16 C17 Cl6 . . . . -179.0(5) ?
C14 C13 C18 C17 . . . . -0.9(9) ?
S5 C13 C18 C17 . . . . 178.5(4) ?
C14 C13 C18 S6 . . . . 176.9(4) ?
S5 C13 C18 S6 . . . . -3.7(7) ?
C16 C17 C18 C13 . . . . 0.1(9) ?
Cl6 C17 C18 C13 . . . . 179.8(5) ?
C16 C17 C18 S6 . . . . -177.8(5) ?
Cl6 C17 C18 S6 . . . . 1.9(7) ?
C24 C19 C20 C21 . . . . -1.7(9) ?
S7 C19 C20 C21 . . . . -178.9(5) ?
C24 C19 C20 Cl7 . . . . 179.2(4) ?
S7 C19 C20 Cl7 . . . . 2.0(7) ?
C19 C20 C21 C22 . . . . 2.0(9) ?
Cl7 C20 C21 C22 . . . . -178.9(5) ?
C20 C21 C22 C23 . . . . 0.6(10) ?
C21 C22 C23 C24 . . . . -3.5(10) ?
C21 C22 C23 Cl8 . . . . 175.8(5) ?
C22 C23 C24 C19 . . . . 3.8(9) ?
Cl8 C23 C24 C19 . . . . -175.6(4) ?
C22 C23 C24 S8 . . . . -179.4(5) ?
Cl8 C23 C24 S8 . . . . 1.3(7) ?
C20 C19 C24 C23 . . . . -1.1(9) ?
S7 C19 C24 C23 . . . . 176.1(4) ?
C20 C19 C24 S8 . . . . -177.9(4) ?
S7 C19 C24 S8 . . . . -0.7(7) ?
C2 C1 S1 Cu1 . . . . 178.4(5) ?
C6 C1 S1 Cu1 . . . . -0.6(5) ?
C5 C6 S2 Cu1 . . . . -176.3(5) ?
C1 C6 S2 Cu1 . . . . 2.8(5) ?
C8 C7 S3 Cu1 . . . . -168.5(5) ?
C12 C7 S3 Cu1 . . . . 11.3(5) ?
C8 C7 S3 Cu3 . . . . 83.8(5) ?
C12 C7 S3 Cu3 . . . . -96.4(5) ?
C11 C12 S4 Cu1 . . . . 170.2(5) ?
C7 C12 S4 Cu1 . . . . -10.1(5) ?
C14 C13 S5 Cu2 . . . . -179.4(5) ?
C18 C13 S5 Cu2 . . . . 1.2(5) ?
C13 C18 S6 Cu2 . . . . 4.0(5) ?
C17 C18 S6 Cu2 . . . . -178.2(4) ?
C13 C18 S6 Cu4 . . . 3_666 78.8(5) ?
C17 C18 S6 Cu4 . . . 3_666 -103.3(5) ?
C24 C19 S7 Cu2 . . . . 2.2(5) ?
C20 C19 S7 Cu2 . . . . 179.4(4) ?
C24 C19 S7 Cu4 . . . . 115.0(4) ?
C20 C19 S7 Cu4 . . . . -67.8(5) ?
C23 C24 S8 Cu2 . . . . -178.0(5) ?
C19 C24 S8 Cu2 . . . . -1.2(5) ?
C23 C24 S8 Cu4 . . . 3_666 105.6(5) ?
C19 C24 S8 Cu4 . . . 3_666 -77.7(5) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C9 H9 S1 2_655 0.95 2.90 3.750(8) 149.3 ?
C26 H26B N5 2_545 0.98 2.49 3.373(13) 150.6 ?
C26 H26C S2 . 0.98 2.94 3.847(8) 155.1 ?
C28 H28B N5 . 0.98 2.80 3.356(13) 117.0 ?
C28 H28C S3 2_655 0.98 3.26 3.803(8) 116.8 ?
C30 H30C Cl5 1_455 0.98 2.92 3.636(9) 131.1 ?
C34 H34C Cl8 3_666 0.98 2.70 3.626(9) 158.2 ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3_01914ElisaHernandez
_database_code_depnum_ccdc_archive 'CCDC 1590261'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_publcif_datablock.id            {33a1718b-6e1a-483e-9a33-db1b32fdfc3a}

_chemical_name_systematic        ?
_chemical_name_common            AG27
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H4 Cl4 Cu O Rb S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         583.20

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.295(4)
_cell_length_b                   3.9413(7)
_cell_length_c                   17.479(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.299(6)
_cell_angle_gamma                90
_cell_volume                     1769.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    830
_cell_measurement_theta_min      4.3595
_cell_measurement_theta_max      19.1530
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128

_exptl_absorpt_coefficient_mu    5.038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            12869
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_full        25.33
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             1603
_reflns_number_gt                1003
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1501
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_number_reflns         1603
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0771P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.713
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
S S 0.1246 0.1234 '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'
Rb Rb -0.9393 2.9676 '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'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.1134(3) 0.1030(18) 0.0962(4) 0.0213(18) Uani d . . . 1 . .
C C2 0.1588(3) 0.111(2) 0.1540(4) 0.0255(19) Uani d . . . 1 . .
C C3 0.2047(3) 0.241(2) 0.1413(5) 0.034(2) Uani d . . . 1 . .
H H3 0.235 0.2401 0.1821 0.041 Uiso calc U . R 1 . .
C C4 0.2062(3) 0.372(2) 0.0692(5) 0.030(2) Uani d . . . 1 . .
H H4 0.2378 0.4642 0.0599 0.036 Uiso calc U . R 1 . .
C C5 0.1623(3) 0.3713(19) 0.0104(5) 0.0245(19) Uani d . . . 1 . .
C C6 0.1154(3) 0.2368(19) 0.0223(4) 0.0234(18) Uani d . . . 1 . .
Cl Cl1 0.15689(8) -0.0543(6) 0.24650(12) 0.0370(6) Uani d . . . 1 . .
Cl Cl2 0.16530(8) 0.5395(5) -0.08022(12) 0.0334(5) Uani d . . . 1 . .
Cu Cu1 0 0 0 0.0192(4) Uani d . P S 1 A .
S S1 0.05479(8) -0.0666(5) 0.11142(11) 0.0251(5) Uani d . . . 1 . .
S S2 0.05875(8) 0.2436(6) -0.05174(12) 0.0281(5) Uani d . . . 1 . .
Rb Rb1 0.05136(8) 0.2693(7) 0.28709(12) 0.0435(6) Uani d . P . 0.5 A 1
O O1 0.0504(5) 0.492(4) 0.2739(7) 0.039(3) Uani d . P . 0.5 B 2


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.390(11) ?
C1 C6 . 1.405(10) ?
C1 S1 . 1.752(8) ?
C2 C3 . 1.372(11) ?
C2 Cl1 . 1.753(8) ?
C3 C4 . 1.371(11) ?
C3 H3 . 0.95 ?
C4 C5 . 1.373(11) ?
C4 H4 . 0.95 ?
C5 C6 . 1.398(11) ?
C5 Cl2 . 1.735(8) ?
C6 S2 . 1.753(8) ?
Cl1 Rb1 . 3.266(3) ?
Cl2 Rb1 6_565 3.459(3) ?
Cu1 S2 5 2.173(2) ?
Cu1 S2 . 2.173(2) ?
Cu1 S1 . 2.1777(19) ?
Cu1 S1 5 2.1778(19) ?
S1 Rb1 . 3.363(3) ?
S1 Rb1 2 3.847(3) ?
S2 Rb1 6_565 3.381(3) ?
S2 Rb1 6 3.439(3) ?
Rb1 Rb1 2 2.736(4) ?
Rb1 S2 6_566 3.381(3) ?
Rb1 S2 6_556 3.439(3) ?
Rb1 Cl2 6_566 3.459(3) ?
Rb1 S1 2 3.847(3) ?
Rb1 Rb1 1_545 3.9413(7) ?
Rb1 Rb1 1_565 3.9413(7) ?
Rb1 Rb1 2_545 4.798(2) ?
Rb1 Rb1 2_565 4.798(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 117.8(7) ?
C2 C1 S1 . . 123.0(6) ?
C6 C1 S1 . . 119.3(6) ?
C3 C2 C1 . . 122.6(8) ?
C3 C2 Cl1 . . 119.1(6) ?
C1 C2 Cl1 . . 118.3(6) ?
C4 C3 C2 . . 119.3(7) ?
C4 C3 H3 . . 120.4 ?
C2 C3 H3 . . 120.4 ?
C3 C4 C5 . . 120.1(8) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C4 C5 C6 . . 121.2(8) ?
C4 C5 Cl2 . . 119.2(7) ?
C6 C5 Cl2 . . 119.6(6) ?
C5 C6 C1 . . 119.0(7) ?
C5 C6 S2 . . 121.4(6) ?
C1 C6 S2 . . 119.5(6) ?
C2 Cl1 Rb1 . . 104.3(3) ?
C5 Cl2 Rb1 . 6_565 119.6(3) ?
S2 Cu1 S2 5 . 180.0 ?
S2 Cu1 S1 5 . 88.17(7) ?
S2 Cu1 S1 . . 91.83(7) ?
S2 Cu1 S1 5 5 91.83(7) ?
S2 Cu1 S1 . 5 88.17(7) ?
S1 Cu1 S1 . 5 180.0 ?
C1 S1 Cu1 . . 104.7(3) ?
C1 S1 Rb1 . . 100.6(3) ?
Cu1 S1 Rb1 . . 128.90(9) ?
C1 S1 Rb1 . 2 133.4(3) ?
Cu1 S1 Rb1 . 2 87.95(7) ?
Rb1 S1 Rb1 . 2 43.96(7) ?
C6 S2 Cu1 . . 104.7(3) ?
C6 S2 Rb1 . 6_565 120.9(3) ?
Cu1 S2 Rb1 . 6_565 132.69(9) ?
C6 S2 Rb1 . 6 119.1(3) ?
Cu1 S2 Rb1 . 6 99.22(8) ?
Rb1 S2 Rb1 6_565 6 70.61(6) ?
Rb1 Rb1 Cl1 2 . 134.09(11) ?
Rb1 Rb1 S1 2 . 77.47(9) ?
Cl1 Rb1 S1 . . 57.23(6) ?
Rb1 Rb1 S2 2 6_566 105.70(10) ?
Cl1 Rb1 S2 . 6_566 120.14(8) ?
S1 Rb1 S2 . 6_566 167.59(11) ?
Rb1 Rb1 S2 2 6_556 105.43(10) ?
Cl1 Rb1 S2 . 6_556 92.64(8) ?
S1 Rb1 S2 . 6_556 120.59(9) ?
S2 Rb1 S2 6_566 6_556 70.60(6) ?
Rb1 Rb1 Cl2 2 6_566 160.83(10) ?
Cl1 Rb1 Cl2 . 6_566 64.91(6) ?
S1 Rb1 Cl2 . 6_566 120.67(8) ?
S2 Rb1 Cl2 6_566 6_566 55.22(6) ?
S2 Rb1 Cl2 6_556 6_566 71.88(6) ?
Rb1 Rb1 S1 2 2 58.57(8) ?
Cl1 Rb1 S1 . 2 134.37(10) ?
S1 Rb1 S1 . 2 116.67(8) ?
S2 Rb1 S1 6_566 2 74.32(6) ?
S2 Rb1 S1 6_556 2 48.70(6) ?
Cl2 Rb1 S1 6_566 2 112.07(7) ?
Rb1 Rb1 Rb1 2 1_545 89.9990(10) ?
Cl1 Rb1 Rb1 . 1_545 67.02(6) ?
S1 Rb1 Rb1 . 1_545 66.82(6) ?
S2 Rb1 Rb1 6_566 1_545 124.61(6) ?
S2 Rb1 Rb1 6_556 1_545 54.00(5) ?
Cl2 Rb1 Rb1 6_566 1_545 102.58(6) ?
S1 Rb1 Rb1 2 1_545 69.87(5) ?
Rb1 Rb1 Rb1 2 1_565 89.9990(10) ?
Cl1 Rb1 Rb1 . 1_565 112.98(6) ?
S1 Rb1 Rb1 . 1_565 113.18(6) ?
S2 Rb1 Rb1 6_566 1_565 55.39(6) ?
S2 Rb1 Rb1 6_556 1_565 126.00(5) ?
Cl2 Rb1 Rb1 6_566 1_565 77.42(5) ?
S1 Rb1 Rb1 2 1_565 110.13(5) ?
Rb1 Rb1 Rb1 1_545 1_565 180.0 ?
Rb1 Rb1 Rb1 2 2_545 55.24(4) ?
Cl1 Rb1 Rb1 . 2_545 94.36(6) ?
S1 Rb1 Rb1 . 2_545 63.44(6) ?
S2 Rb1 Rb1 6_566 2_545 128.38(10) ?
S2 Rb1 Rb1 6_556 2_545 70.66(6) ?
Cl2 Rb1 Rb1 6_566 2_545 135.85(8) ?
S1 Rb1 Rb1 2 2_545 54.55(6) ?
Rb1 Rb1 Rb1 1_545 2_545 34.76(4) ?
Rb1 Rb1 Rb1 1_565 2_545 145.23(4) ?
Rb1 Rb1 Rb1 2 2_565 55.24(4) ?
Cl1 Rb1 Rb1 . 2_565 135.84(10) ?
S1 Rb1 Rb1 . 2_565 101.52(9) ?
S2 Rb1 Rb1 6_566 2_565 71.80(5) ?
S2 Rb1 Rb1 6_556 2_565 129.39(8) ?
Cl2 Rb1 Rb1 6_566 2_565 111.08(6) ?
S1 Rb1 Rb1 2 2_565 89.16(7) ?
Rb1 Rb1 Rb1 1_545 2_565 145.23(4) ?
Rb1 Rb1 Rb1 1_565 2_565 34.76(4) ?
Rb1 Rb1 Rb1 2_545 2_565 110.47(8) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . -0.5(12) ?
S1 C1 C2 C3 . . . . 179.3(6) ?
C6 C1 C2 Cl1 . . . . 179.9(6) ?
S1 C1 C2 Cl1 . . . . -0.3(9) ?
C1 C2 C3 C4 . . . . 0.8(12) ?
Cl1 C2 C3 C4 . . . . -179.7(6) ?
C2 C3 C4 C5 . . . . -0.4(13) ?
C3 C4 C5 C6 . . . . -0.2(12) ?
C3 C4 C5 Cl2 . . . . 179.9(6) ?
C4 C5 C6 C1 . . . . 0.5(12) ?
Cl2 C5 C6 C1 . . . . -179.6(6) ?
C4 C5 C6 S2 . . . . 178.5(6) ?
Cl2 C5 C6 S2 . . . . -1.6(9) ?
C2 C1 C6 C5 . . . . -0.1(11) ?
S1 C1 C6 C5 . . . . -179.9(6) ?
C2 C1 C6 S2 . . . . -178.1(6) ?
S1 C1 C6 S2 . . . . 2.1(9) ?
C3 C2 Cl1 Rb1 . . . . 133.9(6) ?
C1 C2 Cl1 Rb1 . . . . -46.6(6) ?
C4 C5 Cl2 Rb1 . . . 6_565 -164.3(5) ?
C6 C5 Cl2 Rb1 . . . 6_565 15.7(7) ?
C2 C1 S1 Cu1 . . . . 179.7(6) ?
C6 C1 S1 Cu1 . . . . -0.5(6) ?
C2 C1 S1 Rb1 . . . . 44.5(7) ?
C6 C1 S1 Rb1 . . . . -135.7(6) ?
C2 C1 S1 Rb1 . . . 2 78.3(7) ?
C6 C1 S1 Rb1 . . . 2 -101.9(6) ?
C5 C6 S2 Cu1 . . . . 179.5(6) ?
C1 C6 S2 Cu1 . . . . -2.4(7) ?
C5 C6 S2 Rb1 . . . 6_565 -13.8(8) ?
C1 C6 S2 Rb1 . . . 6_565 164.2(5) ?
C5 C6 S2 Rb1 . . . 6 69.9(7) ?
C1 C6 S2 Rb1 . . . 6 -112.0(6) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3 H3 Cl1 4 0.95 2.96 3.835(8) 153.2 ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4_ElisaHernandez01652
_database_code_depnum_ccdc_archive 'CCDC 1590262'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_publcif_datablock.id            {91abf1bf-7b61-4208-a822-0070c28361b1}

_chemical_name_systematic        ?
_chemical_name_common            AG8_LT
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H6 Cl4 Cs1 Cu1 O1 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         632.67

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.3169(7)
_cell_length_b                   26.745(2)
_cell_length_c                   7.6185(5)
_cell_angle_alpha                90
_cell_angle_beta                 119.840(4)
_cell_angle_gamma                90
_cell_volume                     1823.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3917
_cell_measurement_theta_min      3.0466
_cell_measurement_theta_max      25.7205
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow-green
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    2.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208

_exptl_absorpt_coefficient_mu    4.206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.92

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            14339
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9

_refine_special_details          
;
;

_reflns_number_total             1657
_reflns_number_gt                1416
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.1113
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_restrained_S_all      1.229
_refine_ls_number_reflns         1657
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+4.5380P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.007
_refine_diff_density_min         -0.723
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
S S 0.1246 0.1234 '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'
Cs Cs -0.3680 2.1192 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.4278(7) 0.9045(2) 1.2373(8) 0.0213(12) Uani d . . . 1 . .
C C2 0.3589(7) 0.8588(2) 1.2226(8) 0.0258(13) Uani d . . . 1 . .
C C3 0.4296(8) 0.8135(2) 1.2359(10) 0.0337(15) Uani d . . . 1 . .
H H3 0.3798 0.7828 1.2252 0.04 Uiso calc U . R 1 . .
C C4 -0.4259(6) 0.8682(2) 0.7688(8) 0.0156(11) Uani d . . . 1 . .
C C5 -0.3574(6) 0.8225(2) 0.7846(8) 0.0195(12) Uani d . . . 1 . .
C C6 -0.4263(7) 0.7775(2) 0.7679(10) 0.0275(13) Uani d . . . 1 . .
H H6 -0.3754 0.7469 0.7801 0.033 Uiso calc U . R 1 . .
Cl Cl1 0.17786(18) 0.85703(6) 1.1853(2) 0.0346(4) Uani d . . . 1 . .
Cl Cl2 -0.17377(16) 0.82197(6) 0.8282(3) 0.0312(4) Uani d . . . 1 . .
Cs Cs1 0 0.93648(2) 0.75 0.0336(2) Uani d T P S 1 . .
Cu Cu1 0.5 1.01822(3) 1.25 0.0165(3) Uani d T P S 1 . .
S S1 0.34069(16) 0.96169(5) 1.2281(2) 0.0223(3) Uani d . . . 1 . .
S S2 -0.33520(15) 0.92518(5) 0.7896(2) 0.0204(3) Uani d . . . 1 . .
O O1 0 1.0446(4) 0.75 0.108(5) Uani d T P S 1 . .
H H1O 0.073(10) 1.065(3) 0.798(15) 0.07(3) Uiso d . . . 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.389(8) ?
C1 C1 2_657 1.404(12) ?
C1 S1 . 1.759(6) ?
C2 C3 . 1.392(9) ?
C2 Cl1 . 1.744(6) ?
C3 C3 2_657 1.359(14) ?
C3 H3 . 0.95 ?
C4 C5 . 1.387(8) ?
C4 C4 2_456 1.408(11) ?
C4 S2 . 1.755(5) ?
C5 C6 . 1.371(8) ?
C5 Cl2 . 1.753(6) ?
C6 C6 2_456 1.406(12) ?
C6 H6 . 0.95 ?
Cl1 Cs1 . 3.5813(17) ?
Cl2 Cs1 . 3.7430(16) ?
Cs1 O1 . 2.893(10) ?
Cs1 Cl1 2_556 3.5813(17) ?
Cs1 S2 . 3.6303(14) ?
Cs1 S2 2_556 3.6304(14) ?
Cs1 S1 2_556 3.6519(15) ?
Cs1 S1 . 3.6519(15) ?
Cs1 Cl2 2_556 3.7430(16) ?
Cs1 Cs1 5_577 5.1044(8) ?
Cs1 Cs1 5_576 5.1044(8) ?
Cs1 H1O . 3.49(9) ?
Cu1 S1 . 2.1776(15) ?
Cu1 S1 2_657 2.1777(15) ?
Cu1 S2 5_577 2.1825(15) ?
Cu1 S2 6_676 2.1826(15) ?
S2 Cu1 5_577 2.1825(15) ?
O1 H1O . 0.85(9) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C1 . 2_657 118.5(4) ?
C2 C1 S1 . . 122.1(5) ?
C1 C1 S1 2_657 . 119.4(2) ?
C1 C2 C3 . . 122.1(6) ?
C1 C2 Cl1 . . 120.0(5) ?
C3 C2 Cl1 . . 117.9(5) ?
C3 C3 C2 2_657 . 119.5(4) ?
C3 C3 H3 2_657 . 120.3 ?
C2 C3 H3 . . 120.3 ?
C5 C4 C4 . 2_456 118.2(3) ?
C5 C4 S2 . . 122.1(4) ?
C4 C4 S2 2_456 . 119.66(18) ?
C6 C5 C4 . . 123.2(5) ?
C6 C5 Cl2 . . 118.2(4) ?
C4 C5 Cl2 . . 118.6(4) ?
C5 C6 C6 . 2_456 118.6(3) ?
C5 C6 H6 . . 120.7 ?
C6 C6 H6 2_456 . 120.7 ?
C2 Cl1 Cs1 . . 98.5(2) ?
C5 Cl2 Cs1 . . 121.45(19) ?
O1 Cs1 Cl1 . . 126.40(3) ?
O1 Cs1 Cl1 . 2_556 126.40(3) ?
Cl1 Cs1 Cl1 . 2_556 107.21(6) ?
O1 Cs1 S2 . . 94.78(2) ?
Cl1 Cs1 S2 . . 86.79(4) ?
Cl1 Cs1 S2 2_556 . 87.55(4) ?
O1 Cs1 S2 . 2_556 94.78(2) ?
Cl1 Cs1 S2 . 2_556 87.55(4) ?
Cl1 Cs1 S2 2_556 2_556 86.79(4) ?
S2 Cs1 S2 . 2_556 170.45(5) ?
O1 Cs1 S1 . 2_556 79.36(2) ?
Cl1 Cs1 S1 . 2_556 145.96(4) ?
Cl1 Cs1 S1 2_556 2_556 52.45(3) ?
S2 Cs1 S1 . 2_556 67.32(3) ?
S2 Cs1 S1 2_556 2_556 114.61(3) ?
O1 Cs1 S1 . . 79.36(2) ?
Cl1 Cs1 S1 . . 52.45(3) ?
Cl1 Cs1 S1 2_556 . 145.96(4) ?
S2 Cs1 S1 . . 114.61(3) ?
S2 Cs1 S1 2_556 . 67.32(3) ?
S1 Cs1 S1 2_556 . 158.72(5) ?
O1 Cs1 Cl2 . . 144.90(2) ?
Cl1 Cs1 Cl2 . . 55.42(4) ?
Cl1 Cs1 Cl2 2_556 . 66.21(4) ?
S2 Cs1 Cl2 . . 50.74(3) ?
S2 Cs1 Cl2 2_556 . 119.77(3) ?
S1 Cs1 Cl2 2_556 . 90.59(3) ?
S1 Cs1 Cl2 . . 106.97(4) ?
O1 Cs1 Cl2 . 2_556 144.90(2) ?
Cl1 Cs1 Cl2 . 2_556 66.21(4) ?
Cl1 Cs1 Cl2 2_556 2_556 55.42(4) ?
S2 Cs1 Cl2 . 2_556 119.77(3) ?
S2 Cs1 Cl2 2_556 2_556 50.74(3) ?
S1 Cs1 Cl2 2_556 2_556 106.97(4) ?
S1 Cs1 Cl2 . 2_556 90.59(3) ?
Cl2 Cs1 Cl2 . 2_556 70.19(5) ?
O1 Cs1 Cs1 . 5_577 48.268(10) ?
Cl1 Cs1 Cs1 . 5_577 83.92(3) ?
Cl1 Cs1 Cs1 2_556 5_577 153.61(2) ?
S2 Cs1 Cs1 . 5_577 68.88(2) ?
S2 Cs1 Cs1 2_556 5_577 118.11(3) ?
S1 Cs1 Cs1 2_556 5_577 105.31(3) ?
S1 Cs1 Cs1 . 5_577 59.35(2) ?
Cl2 Cs1 Cs1 . 5_577 104.36(3) ?
Cl2 Cs1 Cs1 2_556 5_577 147.27(3) ?
O1 Cs1 Cs1 . 5_576 48.268(10) ?
Cl1 Cs1 Cs1 . 5_576 153.61(2) ?
Cl1 Cs1 Cs1 2_556 5_576 83.92(3) ?
S2 Cs1 Cs1 . 5_576 118.11(3) ?
S2 Cs1 Cs1 2_556 5_576 68.88(2) ?
S1 Cs1 Cs1 2_556 5_576 59.35(2) ?
S1 Cs1 Cs1 . 5_576 105.31(3) ?
Cl2 Cs1 Cs1 . 5_576 147.27(3) ?
Cl2 Cs1 Cs1 2_556 5_576 104.36(3) ?
Cs1 Cs1 Cs1 5_577 5_576 96.54(2) ?
O1 Cs1 H1O . . 10.9(15) ?
Cl1 Cs1 H1O . . 120.1(16) ?
Cl1 Cs1 H1O 2_556 . 131.6(16) ?
S2 Cs1 H1O . . 103.8(16) ?
S2 Cs1 H1O 2_556 . 85.7(16) ?
S1 Cs1 H1O 2_556 . 88.5(15) ?
S1 Cs1 H1O . . 70.3(16) ?
Cl2 Cs1 H1O . . 152.0(17) ?
Cl2 Cs1 H1O 2_556 . 136.4(16) ?
Cs1 Cs1 H1O 5_577 . 49.3(17) ?
Cs1 Cs1 H1O 5_576 . 49.0(17) ?
S1 Cu1 S1 . 2_657 92.06(8) ?
S1 Cu1 S2 . 5_577 87.97(5) ?
S1 Cu1 S2 2_657 5_577 176.91(5) ?
S1 Cu1 S2 . 6_676 176.91(5) ?
S1 Cu1 S2 2_657 6_676 87.97(5) ?
S2 Cu1 S2 5_577 6_676 92.16(8) ?
C1 S1 Cu1 . . 104.5(2) ?
C1 S1 Cs1 . . 95.6(2) ?
Cu1 S1 Cs1 . . 121.32(6) ?
C4 S2 Cu1 . 5_577 104.26(19) ?
C4 S2 Cs1 . . 123.53(18) ?
Cu1 S2 Cs1 5_577 . 129.76(6) ?
Cs1 O1 H1O . . 129.(6) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 C1 C2 C3 2_657 . . . 1.1(10) ?
S1 C1 C2 C3 . . . . -178.1(5) ?
C1 C1 C2 Cl1 2_657 . . . -178.6(6) ?
S1 C1 C2 Cl1 . . . . 2.2(7) ?
C1 C2 C3 C3 . . . 2_657 0.1(12) ?
Cl1 C2 C3 C3 . . . 2_657 179.8(7) ?
C4 C4 C5 C6 2_456 . . . -0.8(10) ?
S2 C4 C5 C6 . . . . -179.7(5) ?
C4 C4 C5 Cl2 2_456 . . . 179.2(5) ?
S2 C4 C5 Cl2 . . . . 0.3(7) ?
C4 C5 C6 C6 . . . 2_456 0.2(11) ?
Cl2 C5 C6 C6 . . . 2_456 -179.8(6) ?
C1 C2 Cl1 Cs1 . . . . 53.0(5) ?
C3 C2 Cl1 Cs1 . . . . -126.7(5) ?
C6 C5 Cl2 Cs1 . . . . 164.4(4) ?
C4 C5 Cl2 Cs1 . . . . -15.6(5) ?
C2 C1 S1 Cu1 . . . . -178.5(4) ?
C1 C1 S1 Cu1 2_657 . . . 2.3(7) ?
C2 C1 S1 Cs1 . . . . -54.1(5) ?
C1 C1 S1 Cs1 2_657 . . . 126.7(6) ?
C5 C4 S2 Cu1 . . . 5_577 179.7(4) ?
C4 C4 S2 Cu1 2_456 . . 5_577 0.9(6) ?
C5 C4 S2 Cs1 . . . . 16.0(6) ?
C4 C4 S2 Cs1 2_456 . . . -162.9(5) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1O Cl1 6_575 0.85(9) 2.69(9) 3.380(8) 140.(8) ?
O1 H1O S2 5_577 0.85(9) 2.97(9) 3.584(3) 132.(8) ?

