# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_stahl249_sq
_database_code_depnum_ccdc_archive 'CCDC 2239614'
loop_
_audit_author_name
_audit_author_address
'Ilia A. Guzei'
;University of Wisconsin Madison
United States of America
;
_audit_update_record             
;
2023-02-02 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.05.29 svn.r3609 for OlexSys, GUI svn.r5794)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
amwheaton@wisc.edu
iguzei@chem.wisc.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 Cl Cu N3 O4 S2'
_chemical_formula_sum            'C36 H26 Cl Cu N3 O4 S2'
_chemical_formula_weight         727.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.232(3)
_cell_length_b                   10.735(4)
_cell_length_c                   16.557(8)
_cell_angle_alpha                85.248(14)
_cell_angle_beta                 72.999(17)
_cell_angle_gamma                74.424(14)
_cell_volume                     1675.3(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5769
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.9240
_exptl_absorpt_correction_T_min  0.7578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21819
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.357
_diffrn_reflns_theta_min         1.286
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6352
_reflns_number_total             8335
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 Ver. 2018.7-2 (Bruker-AXS, 2018)'
_computing_data_collection       'APEX3 Ver. 2018.7-2 (Bruker-AXS, 2018)'
_computing_data_reduction        'APEX3 Ver. 2018.7-2 (Bruker-AXS, 2018)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+0.1575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1009
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C21(H21), C22(H22), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42138(3) 0.68015(3) 0.69273(2) 0.01633(8) Uani 1 1 d . . . . .
Cl1 Cl 0.35898(6) 0.57780(6) 0.60413(3) 0.02304(13) Uani 1 1 d . . . . .
S1 S 0.32735(6) 0.52333(5) 0.84345(3) 0.01733(12) Uani 1 1 d . . . . .
S2 S 0.10815(6) 0.74585(5) 0.82251(4) 0.01839(12) Uani 1 1 d . . . . .
O1 O 0.47501(17) 0.48838(16) 0.79734(11) 0.0249(4) Uani 1 1 d . . . . .
O2 O 0.2897(2) 0.54486(17) 0.93221(10) 0.0323(4) Uani 1 1 d . . . . .
O3 O 0.11050(18) 0.84733(16) 0.76050(12) 0.0289(4) Uani 1 1 d . . . . .
O4 O 0.07160(17) 0.78273(17) 0.90907(11) 0.0283(4) Uani 1 1 d . . . . .
N1 N 0.26511(18) 0.64948(17) 0.79206(11) 0.0148(4) Uani 1 1 d . . . . .
N2 N 0.47942(19) 0.79690(18) 0.75806(11) 0.0172(4) Uani 1 1 d . . . . .
N3 N 0.6026(2) 0.69427(18) 0.60878(11) 0.0179(4) Uani 1 1 d . . . . .
C1 C 0.2548(2) 0.3976(2) 0.82910(14) 0.0203(5) Uani 1 1 d . . . . .
C2 C 0.3119(3) 0.3258(2) 0.75571(15) 0.0279(6) Uani 1 1 d . . . . .
H2 H 0.384909 0.348064 0.711242 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2615(4) 0.2204(3) 0.74744(18) 0.0434(8) Uani 1 1 d . . . . .
H3 H 0.300942 0.169736 0.697545 0.052 Uiso 1 1 calc R U . . .
C4 C 0.1546(4) 0.1900(3) 0.8117(2) 0.0472(8) Uani 1 1 d . . . . .
H4 H 0.121375 0.117430 0.806349 0.057 Uiso 1 1 calc R U . . .
C5 C 0.0952(3) 0.2638(3) 0.8838(2) 0.0425(8) Uani 1 1 d . . . . .
H5 H 0.019800 0.243245 0.927297 0.051 Uiso 1 1 calc R U . . .
C6 C 0.1457(3) 0.3685(3) 0.89309(17) 0.0310(6) Uani 1 1 d . . . . .
H6 H 0.105461 0.419316 0.942884 0.037 Uiso 1 1 calc R U . . .
C7 C -0.0133(2) 0.6605(2) 0.81419(13) 0.0158(4) Uani 1 1 d . . . . .
C8 C 0.0059(2) 0.6037(2) 0.73789(14) 0.0181(5) Uani 1 1 d . . . . .
H8 H 0.085520 0.606849 0.691336 0.022 Uiso 1 1 calc R U . . .
C9 C -0.0936(2) 0.5422(2) 0.73085(15) 0.0223(5) Uani 1 1 d . . . . .
H9 H -0.082480 0.503804 0.678788 0.027 Uiso 1 1 calc R U . . .
C10 C -0.2093(2) 0.5363(2) 0.79938(16) 0.0237(5) Uani 1 1 d . . . . .
H10 H -0.276375 0.493274 0.794267 0.028 Uiso 1 1 calc R U . . .
C11 C -0.2262(2) 0.5931(2) 0.87470(15) 0.0233(5) Uani 1 1 d . . . . .
H11 H -0.305347 0.589239 0.921446 0.028 Uiso 1 1 calc R U . . .
C12 C -0.1288(2) 0.6558(2) 0.88275(14) 0.0210(5) Uani 1 1 d . . . . .
H12 H -0.140912 0.695149 0.934660 0.025 Uiso 1 1 calc R U . . .
C13 C 0.4105(2) 0.8521(2) 0.83266(13) 0.0206(5) Uani 1 1 d . . . . .
H13 H 0.322613 0.834729 0.862444 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4614(2) 0.9344(2) 0.86908(13) 0.0181(5) Uani 1 1 d . . . . .
H14 H 0.406487 0.973489 0.921857 0.022 Uiso 1 1 calc R U . . .
C15 C 0.5906(2) 0.9602(2) 0.82981(13) 0.0153(4) Uani 1 1 d . . . . .
C16 C 0.6683(2) 0.9002(2) 0.74979(13) 0.0150(4) Uani 1 1 d . . . . .
C17 C 0.8017(2) 0.9194(2) 0.69912(13) 0.0164(4) Uani 1 1 d . . . . .
H17 H 0.846079 0.971336 0.720341 0.020 Uiso 1 1 calc R U . . .
C18 C 0.8662(2) 0.8649(2) 0.62147(13) 0.0179(5) Uani 1 1 d . . . . .
H18 H 0.953922 0.880570 0.589515 0.021 Uiso 1 1 calc R U . . .
C19 C 0.8049(2) 0.7846(2) 0.58678(13) 0.0155(4) Uani 1 1 d . . . . .
C20 C 0.8642(2) 0.7267(2) 0.50497(13) 0.0183(5) Uani 1 1 d . . . . .
C21 C 0.7858(3) 0.6594(2) 0.47934(14) 0.0235(5) Uani 1 1 d . . . . .
H21 H 0.820462 0.622858 0.424421 0.028 Uiso 1 1 calc R U . . .
C22 C 0.6576(3) 0.6438(2) 0.53175(14) 0.0231(5) Uani 1 1 d . . . . .
H22 H 0.607827 0.595551 0.511961 0.028 Uiso 1 1 calc R U . . .
C23 C 0.6742(2) 0.7643(2) 0.63544(13) 0.0156(4) Uani 1 1 d . . . . .
C24 C 0.6065(2) 0.8218(2) 0.71720(13) 0.0157(4) Uani 1 1 d . . . . .
C25 C 0.6422(2) 1.0480(2) 0.87027(12) 0.0146(4) Uani 1 1 d . . . . .
C26 C 0.5576(2) 1.1724(2) 0.89373(13) 0.0175(5) Uani 1 1 d . . . . .
H26 H 0.468178 1.200718 0.882659 0.021 Uiso 1 1 calc R U . . .
C27 C 0.6035(3) 1.2547(2) 0.93313(14) 0.0221(5) Uani 1 1 d . . . . .
H27 H 0.546435 1.339954 0.947526 0.027 Uiso 1 1 calc R U . . .
C28 C 0.7320(3) 1.2134(2) 0.95157(13) 0.0210(5) Uani 1 1 d . . . . .
H28 H 0.763159 1.269830 0.978657 0.025 Uiso 1 1 calc R U . . .
C29 C 0.8148(2) 1.0888(2) 0.93014(13) 0.0187(5) Uani 1 1 d . . . . .
H29 H 0.902078 1.059230 0.943713 0.022 Uiso 1 1 calc R U . . .
C30 C 0.7707(2) 1.0076(2) 0.88911(13) 0.0166(4) Uani 1 1 d . . . . .
H30 H 0.829146 0.923132 0.873642 0.020 Uiso 1 1 calc R U . . .
C31 C 1.0032(2) 0.7353(2) 0.44741(13) 0.0182(5) Uani 1 1 d . . . . .
C32 C 1.1268(3) 0.6961(3) 0.47211(15) 0.0288(6) Uani 1 1 d . . . . .
H32 H 1.121911 0.672754 0.529333 0.035 Uiso 1 1 calc R U . . .
C33 C 1.2569(3) 0.6907(3) 0.41426(16) 0.0364(7) Uani 1 1 d . . . . .
H33 H 1.340804 0.662575 0.431720 0.044 Uiso 1 1 calc R U . . .
C34 C 1.2650(3) 0.7262(2) 0.33082(15) 0.0274(6) Uani 1 1 d . . . . .
H34 H 1.354364 0.721888 0.291004 0.033 Uiso 1 1 calc R U . . .
C35 C 1.1431(3) 0.7679(2) 0.30579(14) 0.0221(5) Uani 1 1 d . . . . .
H35 H 1.148238 0.793657 0.248889 0.027 Uiso 1 1 calc R U . . .
C36 C 1.0131(3) 0.7721(2) 0.36353(13) 0.0210(5) Uani 1 1 d . . . . .
H36 H 0.929545 0.800433 0.345757 0.025 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.2266(9) . ?
Cu1 N1 2.0062(18) . ?
Cu1 N2 2.0233(19) . ?
Cu1 N3 2.001(2) . ?
S1 O1 1.4405(17) . ?
S1 O2 1.4279(18) . ?
S1 N1 1.6206(18) . ?
S1 C1 1.768(2) . ?
S2 O3 1.4337(18) . ?
S2 O4 1.4323(18) . ?
S2 N1 1.6200(19) . ?
S2 C7 1.771(2) . ?
N2 C13 1.327(3) . ?
N2 C24 1.365(3) . ?
N3 C22 1.330(3) . ?
N3 C23 1.355(3) . ?
C1 C2 1.382(3) . ?
C1 C6 1.381(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(3) . ?
C7 C12 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 C16 1.433(3) . ?
C15 C25 1.481(3) . ?
C16 C17 1.436(3) . ?
C16 C24 1.401(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.432(3) . ?
C19 C20 1.430(3) . ?
C19 C23 1.408(3) . ?
C20 C21 1.380(3) . ?
C20 C31 1.484(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.433(3) . ?
C25 C26 1.397(3) . ?
C25 C30 1.388(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(3) . ?
C31 C36 1.394(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(3) . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 Cl1 92.98(6) . . ?
N1 Cu1 N2 93.57(8) . . ?
N2 Cu1 Cl1 170.28(5) . . ?
N3 Cu1 Cl1 94.02(6) . . ?
N3 Cu1 N1 168.26(7) . . ?
N3 Cu1 N2 80.75(8) . . ?
O1 S1 N1 102.37(10) . . ?
O1 S1 C1 107.20(11) . . ?
O2 S1 O1 118.57(11) . . ?
O2 S1 N1 112.91(10) . . ?
O2 S1 C1 107.10(11) . . ?
N1 S1 C1 108.20(10) . . ?
O3 S2 N1 103.72(10) . . ?
O3 S2 C7 108.81(10) . . ?
O4 S2 O3 117.18(11) . . ?
O4 S2 N1 112.01(10) . . ?
O4 S2 C7 107.30(10) . . ?
N1 S2 C7 107.44(10) . . ?
S1 N1 Cu1 108.89(10) . . ?
S2 N1 Cu1 125.20(10) . . ?
S2 N1 S1 125.46(11) . . ?
C13 N2 Cu1 129.01(15) . . ?
C13 N2 C24 117.44(19) . . ?
C24 N2 Cu1 113.55(14) . . ?
C22 N3 Cu1 127.34(16) . . ?
C22 N3 C23 118.18(19) . . ?
C23 N3 Cu1 114.48(14) . . ?
C2 C1 S1 119.73(18) . . ?
C6 C1 S1 119.5(2) . . ?
C6 C1 C2 120.7(2) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.3(3) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C8 C7 S2 119.18(17) . . ?
C8 C7 C12 121.1(2) . . ?
C12 C7 S2 119.66(17) . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.7(2) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.5(2) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 120.3 . . ?
C11 C12 C7 119.3(2) . . ?
C11 C12 H12 120.3 . . ?
N2 C13 H13 118.6 . . ?
N2 C13 C14 122.8(2) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 117.2(2) . . ?
C14 C15 C25 119.89(19) . . ?
C16 C15 C25 122.91(19) . . ?
C15 C16 C17 124.70(19) . . ?
C24 C16 C15 117.45(19) . . ?
C24 C16 C17 117.79(19) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(2) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.5(2) . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 124.8(2) . . ?
C23 C19 C18 117.79(19) . . ?
C23 C19 C20 117.34(19) . . ?
C19 C20 C31 123.8(2) . . ?
C21 C20 C19 117.0(2) . . ?
C21 C20 C31 119.2(2) . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.7(2) . . ?
C22 C21 H21 119.1 . . ?
N3 C22 C21 122.0(2) . . ?
N3 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
N3 C23 C19 123.68(19) . . ?
N3 C23 C24 115.75(19) . . ?
C19 C23 C24 120.54(19) . . ?
N2 C24 C16 123.9(2) . . ?
N2 C24 C23 115.38(19) . . ?
C16 C24 C23 120.68(19) . . ?
C26 C25 C15 119.76(19) . . ?
C30 C25 C15 121.4(2) . . ?
C30 C25 C26 118.8(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(2) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.8(2) . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C20 122.0(2) . . ?
C32 C31 C36 118.5(2) . . ?
C36 C31 C20 119.2(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.7(2) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.1(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.9(2) . . ?
C35 C36 H36 119.6 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N2 C13 C14 -177.76(16) . . . . ?
Cu1 N2 C24 C16 179.80(16) . . . . ?
Cu1 N2 C24 C23 1.4(2) . . . . ?
Cu1 N3 C22 C21 -179.37(18) . . . . ?
Cu1 N3 C23 C19 179.04(16) . . . . ?
Cu1 N3 C23 C24 -2.7(2) . . . . ?
S1 C1 C2 C3 175.1(2) . . . . ?
S1 C1 C6 C5 -175.7(2) . . . . ?
S2 C7 C8 C9 -177.02(17) . . . . ?
S2 C7 C12 C11 177.51(17) . . . . ?
O1 S1 N1 Cu1 2.74(12) . . . . ?
O1 S1 N1 S2 -169.93(13) . . . . ?
O1 S1 C1 C2 -29.4(2) . . . . ?
O1 S1 C1 C6 147.75(19) . . . . ?
O2 S1 N1 Cu1 131.37(11) . . . . ?
O2 S1 N1 S2 -41.30(17) . . . . ?
O2 S1 C1 C2 -157.61(19) . . . . ?
O2 S1 C1 C6 19.5(2) . . . . ?
O3 S2 N1 Cu1 2.82(15) . . . . ?
O3 S2 N1 S1 174.32(13) . . . . ?
O3 S2 C7 C8 57.9(2) . . . . ?
O3 S2 C7 C12 -119.57(18) . . . . ?
O4 S2 N1 Cu1 -124.47(13) . . . . ?
O4 S2 N1 S1 47.04(17) . . . . ?
O4 S2 C7 C8 -174.42(17) . . . . ?
O4 S2 C7 C12 8.1(2) . . . . ?
N1 S1 C1 C2 80.4(2) . . . . ?
N1 S1 C1 C6 -102.5(2) . . . . ?
N1 S2 C7 C8 -53.81(19) . . . . ?
N1 S2 C7 C12 128.74(18) . . . . ?
N2 C13 C14 C15 -1.9(4) . . . . ?
N3 C23 C24 N2 0.8(3) . . . . ?
N3 C23 C24 C16 -177.57(19) . . . . ?
C1 S1 N1 Cu1 -110.26(11) . . . . ?
C1 S1 N1 S2 77.07(16) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C1 C6 C5 1.4(4) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C6 C1 C2 C3 -2.0(4) . . . . ?
C7 S2 N1 Cu1 117.94(13) . . . . ?
C7 S2 N1 S1 -70.55(15) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C8 C7 C12 C11 0.1(3) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 C7 -0.2(3) . . . . ?
C12 C7 C8 C9 0.4(3) . . . . ?
C13 N2 C24 C16 0.8(3) . . . . ?
C13 N2 C24 C23 -177.56(19) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C13 C14 C15 C25 -179.9(2) . . . . ?
C14 C15 C16 C17 178.0(2) . . . . ?
C14 C15 C16 C24 0.9(3) . . . . ?
C14 C15 C25 C26 -54.6(3) . . . . ?
C14 C15 C25 C30 122.5(2) . . . . ?
C15 C16 C17 C18 -176.3(2) . . . . ?
C15 C16 C24 N2 -1.8(3) . . . . ?
C15 C16 C24 C23 176.52(19) . . . . ?
C15 C25 C26 C27 178.78(19) . . . . ?
C15 C25 C30 C29 -177.24(19) . . . . ?
C16 C15 C25 C26 124.7(2) . . . . ?
C16 C15 C25 C30 -58.3(3) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C17 C16 C24 N2 -179.1(2) . . . . ?
C17 C16 C24 C23 -0.8(3) . . . . ?
C17 C18 C19 C20 178.3(2) . . . . ?
C17 C18 C19 C23 0.6(3) . . . . ?
C18 C19 C20 C21 -175.6(2) . . . . ?
C18 C19 C20 C31 4.4(3) . . . . ?
C18 C19 C23 N3 177.6(2) . . . . ?
C18 C19 C23 C24 -0.5(3) . . . . ?
C19 C20 C21 C22 -2.6(3) . . . . ?
C19 C20 C31 C32 55.5(3) . . . . ?
C19 C20 C31 C36 -130.8(2) . . . . ?
C19 C23 C24 N2 179.12(19) . . . . ?
C19 C23 C24 C16 0.7(3) . . . . ?
C20 C19 C23 N3 -0.4(3) . . . . ?
C20 C19 C23 C24 -178.50(19) . . . . ?
C20 C21 C22 N3 1.0(4) . . . . ?
C20 C31 C32 C33 172.2(2) . . . . ?
C20 C31 C36 C35 -173.0(2) . . . . ?
C21 C20 C31 C32 -124.5(3) . . . . ?
C21 C20 C31 C36 49.2(3) . . . . ?
C22 N3 C23 C19 -1.2(3) . . . . ?
C22 N3 C23 C24 177.0(2) . . . . ?
C23 N3 C22 C21 0.9(3) . . . . ?
C23 C19 C20 C21 2.2(3) . . . . ?
C23 C19 C20 C31 -177.8(2) . . . . ?
C24 N2 C13 C14 1.1(3) . . . . ?
C24 C16 C17 C18 0.8(3) . . . . ?
C25 C15 C16 C17 -1.3(3) . . . . ?
C25 C15 C16 C24 -178.41(19) . . . . ?
C25 C26 C27 C28 -1.7(3) . . . . ?
C26 C25 C30 C29 -0.2(3) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
C27 C28 C29 C30 1.4(3) . . . . ?
C28 C29 C30 C25 -1.3(3) . . . . ?
C30 C25 C26 C27 1.7(3) . . . . ?
C31 C20 C21 C22 177.5(2) . . . . ?
C31 C32 C33 C34 0.9(4) . . . . ?
C32 C31 C36 C35 0.9(3) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
C33 C34 C35 C36 -1.1(4) . . . . ?
C34 C35 C36 C31 0.4(4) . . . . ?
C36 C31 C32 C33 -1.6(4) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.500 154 53 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT220_stahl249_sq         
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.2 Ratio 
RESPONSE: The structure contains a phenyl ring bound to S1 whose carbon 
atoms have larger anisotropic displacement parameters relative to the rest 
of the carbon atoms in the structure. Attempts to model disorder of this 
phenyl ring lead to inferior results of refinement. 
;
_vrf_PLAT911_stahl249_sq         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: We believe that there is a good reason to use statistical analysis 
and if some reflections are outliers they harm rather than improve the 
refinement.  The statistical analysis was conducted with program 
G4_fcf_filter published on my web site 
http://xray.chem.wisc.edu/Resources.html. 
It uses the approach described by Prince, E., Nicholson, W.L. 
(1983) Acta Cryst A39, 407-410. For the suggested value for the 
outlier cutoff see Rollett J.S. (1988) Crystallographic Computing 
4, 149-166, Oxford University Press.
;
