# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_compound_1a
_database_code_depnum_ccdc_archive 'CCDC 2016934'
loop_
_audit_author_name
_audit_author_address
'Barbara Tirloni'
;Federal University of Santa Maria
Brazil
;
_audit_update_record             
;
2020-09-10 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H60 N8 O6 S6 Zn2'
_chemical_formula_sum            'C40 H60 N8 O6 S6 Zn2'
_chemical_formula_weight         1072.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.295(2)
_cell_length_b                   9.985(4)
_cell_length_c                   15.477(6)
_cell_angle_alpha                94.172(9)
_cell_angle_beta                 97.601(13)
_cell_angle_gamma                93.766(10)
_cell_volume                     1263.5(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4202
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      18.85

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    0.655
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6646
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_process_details   
;
SADABS (Bruker, 2016/2) was used to perform the data scaling and semi-
empirical absorption correction based on symmetry-related reflections.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'microfocus X ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15296
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.349
_diffrn_reflns_theta_max         19.267
_diffrn_reflns_theta_full        19.267
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4288
_reflns_number_gt                3217
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Crystal Impact Diamond v3.2k'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+1.8661P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4288
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.69937(6) 1.07847(5) 0.29554(3) 0.03770(16) Uani 1 1 d . . . . .
S1 S 0.75573(15) 0.94536(12) 0.16560(7) 0.0523(3) Uani 1 1 d . . . . .
S2 S 0.34523(18) 0.72063(11) 0.77158(7) 0.0576(4) Uani 1 1 d . . . . .
S3 S 1.08887(18) 1.02180(15) 0.34184(10) 0.0553(4) Uani 0.839(2) 1 d . . P A 1
S3B S 1.0837(10) 1.1387(8) 0.3533(5) 0.0553(4) Uani 0.161(2) 1 d . . P A 2
O1 O 0.5270(4) 0.9388(3) 0.31529(18) 0.0492(8) Uani 1 1 d . . . . .
O2 O 0.3517(4) 0.8251(3) 0.58949(17) 0.0457(7) Uani 1 1 d . . . . .
O3 O 0.9307(4) 1.0730(4) 0.3638(2) 0.0692(10) Uani 1 1 d . . . . .
N11 N 0.5056(4) 0.7738(3) 0.1994(2) 0.0444(9) Uani 1 1 d . . . . .
N12 N 0.2456(4) 0.6066(3) 0.6036(2) 0.0404(8) Uani 1 1 d . . . . .
N13 N 0.5265(5) 0.7989(4) 0.0574(2) 0.0527(10) Uani 1 1 d . . . . .
N14 N 0.1493(5) 0.5048(4) 0.7136(2) 0.0552(10) Uani 1 1 d . . . . .
C1 C 0.4356(5) 0.7161(4) 0.3360(2) 0.0341(9) Uani 1 1 d . . . . .
C2 C 0.4159(5) 0.5804(4) 0.3063(2) 0.0391(9) Uani 1 1 d . . . . .
H2 H 0.436179 0.553569 0.250227 0.047 Uiso 1 1 calc R U . . .
C3 C 0.3664(5) 0.4856(4) 0.3597(3) 0.0446(10) Uani 1 1 d . . . . .
H3 H 0.357335 0.394724 0.340172 0.054 Uiso 1 1 calc R U . . .
C4 C 0.3303(5) 0.5248(4) 0.4420(3) 0.0402(10) Uani 1 1 d . . . . .
H4 H 0.293237 0.460468 0.476803 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3491(4) 0.6606(4) 0.4733(2) 0.0338(9) Uani 1 1 d . . . . .
C6 C 0.4043(4) 0.7545(4) 0.4200(2) 0.0324(8) Uani 1 1 d . . . . .
H6 H 0.420701 0.844738 0.440816 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4970(5) 0.8190(4) 0.2807(2) 0.0371(9) Uani 1 1 d . . . . .
C12 C 0.3157(5) 0.7042(4) 0.5636(2) 0.0345(9) Uani 1 1 d . . . . .
C13 C 0.5842(5) 0.8365(4) 0.1406(2) 0.0418(10) Uani 1 1 d . . . . .
C14 C 0.2400(5) 0.6072(4) 0.6902(3) 0.0421(10) Uani 1 1 d . . . . .
C15 C 0.3814(8) 0.7033(6) 0.0347(3) 0.0802(19) Uani 1 1 d . . . . .
H15A H 0.385690 0.634679 0.076070 0.096 Uiso 1 1 calc R U . . .
H15B H 0.383763 0.658939 -0.022956 0.096 Uiso 1 1 calc R U . . .
C16 C 0.2246(9) 0.7690(9) 0.0351(5) 0.118(3) Uani 1 1 d . . . . .
H16A H 0.134643 0.703076 0.016950 0.178 Uiso 1 1 calc R U . . .
H16B H 0.220825 0.838836 -0.004372 0.178 Uiso 1 1 calc R U . . .
H16C H 0.217575 0.807185 0.093145 0.178 Uiso 1 1 calc R U . . .
C17 C 0.6039(7) 0.8438(5) -0.0162(3) 0.0636(14) Uani 1 1 d . . . . .
H17A H 0.659982 0.932063 0.000244 0.076 Uiso 1 1 calc R U . . .
H17B H 0.520360 0.851903 -0.065281 0.076 Uiso 1 1 calc R U . . .
C18 C 0.7234(9) 0.7482(8) -0.0438(4) 0.105(2) Uani 1 1 d . . . . .
H18A H 0.765226 0.777617 -0.094748 0.158 Uiso 1 1 calc R U . . .
H18B H 0.669750 0.659540 -0.057037 0.158 Uiso 1 1 calc R U . . .
H18C H 0.811800 0.746312 0.002822 0.158 Uiso 1 1 calc R U . . .
C19 C 0.0456(6) 0.4114(5) 0.6464(3) 0.0574(13) Uani 1 1 d . . . . .
H19A H -0.052848 0.381921 0.669485 0.069 Uiso 1 1 calc R U . . .
H19B H 0.013528 0.459500 0.595432 0.069 Uiso 1 1 calc R U . . .
C20 C 0.1283(7) 0.2928(5) 0.6198(4) 0.0760(16) Uani 1 1 d . . . . .
H20A H 0.058748 0.238828 0.573992 0.114 Uiso 1 1 calc R U . . .
H20B H 0.152369 0.240705 0.668998 0.114 Uiso 1 1 calc R U . . .
H20C H 0.227997 0.321366 0.598965 0.114 Uiso 1 1 calc R U . . .
C21 C 0.1496(7) 0.4722(5) 0.8058(3) 0.0719(16) Uani 1 1 d . . . . .
H21A H 0.143529 0.375268 0.808311 0.086 Uiso 1 1 calc R U . . .
H21B H 0.250570 0.509623 0.840483 0.086 Uiso 1 1 calc R U . . .
C22 C 0.0114(9) 0.5270(8) 0.8422(4) 0.109(2) Uani 1 1 d . . . . .
H22A H 0.010960 0.501417 0.900734 0.164 Uiso 1 1 calc R U . . .
H22B H -0.088448 0.492082 0.806745 0.164 Uiso 1 1 calc R U . . .
H22C H 0.020878 0.623415 0.842875 0.164 Uiso 1 1 calc R U . . .
C31 C 1.2349(7) 1.0895(7) 0.4293(4) 0.0926(14) Uani 1 1 d . . . . .
H31A H 1.218313 1.182625 0.442549 0.139 Uiso 1 1 calc R U . A 1
H31B H 1.342229 1.082202 0.413404 0.139 Uiso 1 1 calc R U . A 1
H31C H 1.224135 1.040830 0.479704 0.139 Uiso 1 1 calc R U . A 1
C32 C 1.1523(7) 1.1117(7) 0.2608(4) 0.0926(14) Uani 1 1 d . . . . .
H32A H 1.094570 1.075702 0.205207 0.139 Uiso 1 1 calc R U . A 1
H32B H 1.267287 1.105471 0.260584 0.139 Uiso 1 1 calc R U . A 1
H32C H 1.130704 1.204391 0.271054 0.139 Uiso 1 1 calc R U . A 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.000(3) . ?
Zn1 O2 2.068(3) 2_676 ?
Zn1 O3 2.071(3) . ?
Zn1 S2 2.3535(15) 2_676 ?
Zn1 S1 2.4436(14) . ?
S1 C13 1.716(4) . ?
S2 C14 1.733(4) . ?
S3 O3 1.509(4) . ?
S3 C32 1.713(6) . ?
S3 C31 1.756(6) . ?
S3B O3 1.423(8) . ?
S3B C32 1.621(9) . ?
S3B C31 1.724(10) . ?
O1 C11 1.269(4) . ?
O2 C12 1.248(4) . ?
N11 C11 1.318(5) . ?
N11 C13 1.353(5) . ?
N12 C12 1.334(5) . ?
N12 C14 1.347(5) . ?
N13 C13 1.330(5) . ?
N13 C17 1.463(5) . ?
N13 C15 1.474(6) . ?
N14 C14 1.330(5) . ?
N14 C21 1.485(6) . ?
N14 C19 1.486(6) . ?
C1 C6 1.390(5) . ?
C1 C2 1.390(5) . ?
C1 C11 1.492(5) . ?
C2 C3 1.378(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(5) . ?
C5 C12 1.500(5) . ?
C6 H6 0.9300 . ?
C15 C16 1.496(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.501(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.468(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.462(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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
O1 Zn1 O2 84.85(11) . 2_676 ?
O1 Zn1 O3 117.99(14) . . ?
O2 Zn1 O3 84.21(13) 2_676 . ?
O1 Zn1 S2 125.97(10) . 2_676 ?
O2 Zn1 S2 88.11(9) 2_676 2_676 ?
O3 Zn1 S2 114.40(11) . 2_676 ?
O1 Zn1 S1 90.99(8) . . ?
O2 Zn1 S1 174.82(8) 2_676 . ?
O3 Zn1 S1 95.07(10) . . ?
S2 Zn1 S1 96.84(5) 2_676 . ?
C13 S1 Zn1 102.63(14) . . ?
C14 S2 Zn1 98.98(14) . 2_676 ?
O3 S3 C32 108.4(3) . . ?
O3 S3 C31 104.2(3) . . ?
C32 S3 C31 98.9(3) . . ?
O3 S3B C32 118.3(6) . . ?
O3 S3B C31 109.8(6) . . ?
C32 S3B C31 104.0(5) . . ?
C11 O1 Zn1 129.2(2) . . ?
C12 O2 Zn1 126.4(2) . 2_676 ?
S3B O3 Zn1 131.7(4) . . ?
S3 O3 Zn1 134.6(2) . . ?
C11 N11 C13 126.8(3) . . ?
C12 N12 C14 125.7(3) . . ?
C13 N13 C17 123.3(4) . . ?
C13 N13 C15 120.7(4) . . ?
C17 N13 C15 115.9(4) . . ?
C14 N14 C21 123.4(4) . . ?
C14 N14 C19 120.6(3) . . ?
C21 N14 C19 116.0(4) . . ?
C6 C1 C2 119.1(3) . . ?
C6 C1 C11 120.0(3) . . ?
C2 C1 C11 120.8(3) . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 C12 120.4(3) . . ?
C4 C5 C12 121.0(3) . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
O1 C11 N11 128.1(3) . . ?
O1 C11 C1 117.2(3) . . ?
N11 C11 C1 114.6(3) . . ?
O2 C12 N12 129.4(3) . . ?
O2 C12 C5 116.7(3) . . ?
N12 C12 C5 113.9(3) . . ?
N13 C13 N11 114.5(4) . . ?
N13 C13 S1 119.9(3) . . ?
N11 C13 S1 125.3(3) . . ?
N14 C14 N12 114.6(4) . . ?
N14 C14 S2 118.4(3) . . ?
N12 C14 S2 126.9(3) . . ?
N13 C15 C16 113.1(5) . . ?
N13 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N13 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N13 C17 C18 112.1(4) . . ?
N13 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N13 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N14 112.9(4) . . ?
C20 C19 H19A 109.0 . . ?
N14 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
N14 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N14 110.8(5) . . ?
C22 C21 H21A 109.5 . . ?
N14 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
N14 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S3 C31 H31A 109.5 . . ?
S3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
S3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S3 C32 H32A 109.5 . . ?
S3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
S3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_refine_diff_density_max         0.716
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_compound_4a
_database_code_depnum_ccdc_archive 'CCDC 2016936'
loop_
_audit_author_name
_audit_author_address
'Barbara Tirloni'
;Federal University of Santa Maria
Brazil
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_PLAT241_compound_4a         
;
PROBLEM: High MainMol Ueq as Compared to Neighbors of C41 / C42
RESPONSE: This atom belongs to a disordered molecule.
;

# End Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76  H72  Cd2  N8  O8  S8, 2 (C2 H6 O S)'
_chemical_formula_sum            'C80 H84 Cd2 N8 O10 S10'
_chemical_formula_weight         1862.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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'
Cd Cd -1.4396 0.7832 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.613(2)
_cell_length_b                   14.572(4)
_cell_length_c                   17.461(5)
_cell_angle_alpha                94.322(7)
_cell_angle_beta                 94.423(7)
_cell_angle_gamma                102.142(7)
_cell_volume                     2126.6(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6580
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      18.99

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.133
_exptl_absorpt_coefficient_mu    0.426
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   
;
SADABS (Bruker, 2016/2) was used to perform the data scaling and semi-
empirical absorption correction based on symmetry-related reflections.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'microfocus X ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38160
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.176
_diffrn_reflns_theta_max         19.468
_diffrn_reflns_theta_full        19.468
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             7335
_reflns_number_gt                5388
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Crystal Impact Diamond v3.2k'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+1.9985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7335
_refine_ls_number_parameters     494
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cd1 Cd 0.78526(4) 0.54985(2) 0.69935(2) 0.03663(13) Uani 1 1 d . . . . .
S1 S 0.98143(16) 0.69975(9) 0.76241(7) 0.0501(3) Uani 1 1 d . . . . .
S2 S 0.13432(15) 0.58324(9) 0.22715(7) 0.0471(3) Uani 1 1 d . . . . .
S3 S 1.10279(18) 0.48535(12) 0.62932(9) 0.0653(4) Uani 1 1 d . . . . .
S4 S 0.5766(2) 0.66772(13) 0.80952(11) 0.0661(5) Uani 0.853(3) 1 d . . P A 1
S4B S 0.4803(14) 0.6009(8) 0.8302(6) 0.0661(5) Uani 0.147(3) 1 d . . P A 2
O1 O 0.6682(4) 0.6474(2) 0.63051(17) 0.0478(8) Uani 1 1 d . . . . .
O2 O 0.3981(4) 0.5688(2) 0.37008(17) 0.0489(9) Uani 1 1 d . . . . .
O3 O 0.9708(5) 0.5332(3) 0.6053(2) 0.0622(10) Uani 1 1 d . . . . .
O4 O 0.5939(5) 0.5663(3) 0.7908(2) 0.0718(11) Uani 1 1 d . . . . .
N11 N 0.8225(5) 0.7973(2) 0.6658(2) 0.0409(9) Uani 1 1 d . . . . .
N12 N 0.4322(5) 0.6812(3) 0.2819(2) 0.0442(10) Uani 1 1 d . . . . .
N13 N 0.9416(5) 0.8741(3) 0.7793(2) 0.0448(10) Uani 1 1 d . . . . .
N14 N 0.3767(5) 0.6622(3) 0.1529(2) 0.0440(10) Uani 1 1 d . . . . .
C1 C 0.7034(5) 0.7556(3) 0.5367(2) 0.0331(10) Uani 1 1 d . . . . .
C2 C 0.7833(6) 0.8407(3) 0.5147(3) 0.0509(13) Uani 1 1 d . . . . .
H2 H 0.855248 0.882483 0.550198 0.061 Uiso 1 1 calc R U . . .
C3 C 0.7569(7) 0.8640(4) 0.4404(3) 0.0599(15) Uani 1 1 d . . . . .
H3 H 0.812701 0.920853 0.425849 0.072 Uiso 1 1 calc R U . . .
C4 C 0.6480(6) 0.8032(3) 0.3875(3) 0.0518(13) Uani 1 1 d . . . . .
H4 H 0.630182 0.819781 0.337680 0.062 Uiso 1 1 calc R U . . .
C5 C 0.5651(5) 0.7178(3) 0.4080(2) 0.0335(10) Uani 1 1 d . . . . .
C6 C 0.5963(5) 0.6945(3) 0.4833(2) 0.0328(10) Uani 1 1 d . . . . .
H6 H 0.543892 0.636631 0.497550 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7347(5) 0.7283(3) 0.6171(2) 0.0351(10) Uani 1 1 d . . . . .
C12 C 0.4517(5) 0.6494(3) 0.3508(2) 0.0373(10) Uani 1 1 d . . . . .
C13 C 0.9050(6) 0.7926(3) 0.7319(2) 0.0403(11) Uani 1 1 d . . . . .
C14 C 0.3280(6) 0.6427(3) 0.2228(2) 0.0377(10) Uani 1 1 d . . . . .
C15 C 0.8785(5) 0.9536(2) 0.7599(2) 0.0497(13) Uani 1 1 d G . . . .
C16 C 0.9692(4) 1.0255(3) 0.7240(3) 0.083(2) Uani 1 1 d G . . . .
H16 H 1.070842 1.021587 0.711602 0.100 Uiso 1 1 calc R U . . .
C17 C 0.9079(6) 1.1032(3) 0.7065(3) 0.105(3) Uani 1 1 d G . . . .
H17 H 0.968591 1.151280 0.682445 0.126 Uiso 1 1 calc R U . . .
C18 C 0.7560(6) 1.1090(3) 0.7250(3) 0.112(2) Uani 1 1 d G . . . .
H18 H 0.714981 1.161007 0.713316 0.134 Uiso 1 1 calc R U . . .
C19 C 0.6653(5) 1.0371(3) 0.7610(3) 0.112(2) Uani 1 1 d G . . . .
H19 H 0.563620 1.041040 0.773344 0.134 Uiso 1 1 calc R U . . .
C20 C 0.7265(5) 0.9594(3) 0.7784(3) 0.095(2) Uani 1 1 d G . . . .
H20 H 0.665869 0.911345 0.802502 0.114 Uiso 1 1 calc R U . . .
C21 C 1.0595(6) 0.8900(3) 0.8455(3) 0.0432(12) Uani 1 1 d . . . . .
C22 C 1.0146(7) 0.8984(4) 0.9185(3) 0.0628(15) Uani 1 1 d . . . . .
H22 H 0.907201 0.892011 0.925809 0.075 Uiso 1 1 calc R U . . .
C23 C 1.1284(10) 0.9165(5) 0.9822(3) 0.081(2) Uani 1 1 d . . . . .
H23 H 1.097421 0.922926 1.031839 0.097 Uiso 1 1 calc R U . . .
C24 C 1.2840(9) 0.9246(4) 0.9711(4) 0.081(2) Uani 1 1 d . . . . .
H24 H 1.360358 0.935776 1.013317 0.098 Uiso 1 1 calc R U . . .
C25 C 1.3292(8) 0.9168(4) 0.8994(4) 0.0787(19) Uani 1 1 d . . . . .
H25 H 1.436752 0.922616 0.892727 0.094 Uiso 1 1 calc R U . . .
C26 C 1.2189(7) 0.9002(4) 0.8355(3) 0.0607(15) Uani 1 1 d . . . . .
H26 H 1.252024 0.895913 0.786199 0.073 Uiso 1 1 calc R U . . .
C27 C 0.5399(6) 0.7070(3) 0.1451(3) 0.0457(12) Uani 1 1 d . . . . .
C28 C 0.6608(7) 0.6639(4) 0.1668(3) 0.0648(15) Uani 1 1 d . . . . .
H28 H 0.638883 0.606076 0.187357 0.078 Uiso 1 1 calc R U . . .
C29 C 0.8160(8) 0.7078(5) 0.1576(4) 0.087(2) Uani 1 1 d . . . . .
H29 H 0.898967 0.678787 0.171796 0.104 Uiso 1 1 calc R U . . .
C30 C 0.8493(8) 0.7933(5) 0.1279(4) 0.0821(19) Uani 1 1 d . . . . .
H30 H 0.954136 0.822724 0.122510 0.098 Uiso 1 1 calc R U . . .
C31 C 0.7292(8) 0.8342(4) 0.1066(4) 0.0777(19) Uani 1 1 d . . . . .
H31 H 0.751644 0.891951 0.085833 0.093 Uiso 1 1 calc R U . . .
C32 C 0.5738(7) 0.7925(4) 0.1148(3) 0.0649(16) Uani 1 1 d . . . . .
H32 H 0.491830 0.821864 0.099895 0.078 Uiso 1 1 calc R U . . .
C33 C 0.2786(6) 0.6322(4) 0.0806(3) 0.0488(13) Uani 1 1 d . . . . .
C34 C 0.1854(7) 0.6888(4) 0.0514(3) 0.0681(17) Uani 1 1 d . . . . .
H34 H 0.178323 0.744560 0.079138 0.082 Uiso 1 1 calc R U . . .
C35 C 0.1001(9) 0.6607(6) -0.0218(4) 0.101(3) Uani 1 1 d . . . . .
H35 H 0.037869 0.699076 -0.043097 0.121 Uiso 1 1 calc R U . . .
C36 C 0.1077(11) 0.5801(6) -0.0607(4) 0.104(2) Uani 1 1 d . . . . .
H36 H 0.049501 0.562580 -0.108623 0.125 Uiso 1 1 calc R U . . .
C37 C 0.1994(10) 0.5223(6) -0.0319(4) 0.104(2) Uani 1 1 d . . . . .
H37 H 0.203586 0.465819 -0.059434 0.125 Uiso 1 1 calc R U . . .
C38 C 0.2870(8) 0.5501(4) 0.0404(3) 0.0733(17) Uani 1 1 d . . . . .
H38 H 0.351151 0.512198 0.060844 0.088 Uiso 1 1 calc R U . . .
C39 C 1.2602(7) 0.5246(5) 0.5709(4) 0.084(2) Uani 1 1 d . . . . .
H39A H 1.223844 0.505054 0.517611 0.126 Uiso 1 1 calc R U . . .
H39B H 1.349548 0.497715 0.585471 0.126 Uiso 1 1 calc R U . . .
H39C H 1.292042 0.592112 0.578063 0.126 Uiso 1 1 calc R U . . .
C40 C 1.0414(9) 0.3676(5) 0.5862(5) 0.105(3) Uani 1 1 d . . . . .
H40A H 0.940917 0.338869 0.603412 0.157 Uiso 1 1 calc R U . . .
H40B H 1.119912 0.332566 0.600708 0.157 Uiso 1 1 calc R U . . .
H40C H 1.030086 0.367812 0.531058 0.157 Uiso 1 1 calc R U . . .
C41 C 0.5950(11) 0.6883(7) 0.9099(5) 0.130(2) Uani 1 1 d . . . . .
H41A H 0.522543 0.639313 0.930886 0.195 Uiso 1 1 calc R U . A 1
H41B H 0.570324 0.748141 0.924300 0.195 Uiso 1 1 calc R U . A 1
H41C H 0.702371 0.688857 0.929666 0.195 Uiso 1 1 calc R U . A 1
C42 C 0.3805(11) 0.6618(7) 0.7918(5) 0.130(2) Uani 1 1 d . . . . .
H42A H 0.344333 0.631464 0.740970 0.195 Uiso 1 1 calc R U . A 1
H42B H 0.360718 0.724343 0.795319 0.195 Uiso 1 1 calc R U . A 1
H42C H 0.324102 0.626225 0.829098 0.195 Uiso 1 1 calc R U . A 1
O1S O 1.2526(12) 0.9348(6) 0.6472(5) 0.190(4) Uani 0.492(11) 1 d . . P B 1
S1S S 1.244(2) 0.8649(12) 0.5870(10) 0.265(9) Uani 0.492(11) 1 d . . P B 1
C1S C 1.368(4) 0.803(2) 0.636(2) 0.197(10) Uani 0.492(11) 1 d . . P B 1
H1S1 H 1.476085 0.824821 0.624449 0.295 Uiso 0.492(11) 1 calc R U P B 1
H1S2 H 1.334122 0.736743 0.619776 0.295 Uiso 0.492(11) 1 calc R U P B 1
H1S3 H 1.362165 0.813126 0.690542 0.295 Uiso 0.492(11) 1 calc R U P B 1
C2S C 1.273(4) 0.8704(19) 0.501(2) 0.208(11) Uani 0.492(11) 1 d . . P B 1
H2S1 H 1.218033 0.914859 0.479123 0.313 Uiso 0.492(11) 1 calc R U P B 1
H2S2 H 1.233906 0.809397 0.472827 0.313 Uiso 0.492(11) 1 calc R U P B 1
H2S3 H 1.385297 0.890384 0.496217 0.313 Uiso 0.492(11) 1 calc R U P B 1
O2S O 1.2526(12) 0.9348(6) 0.6472(5) 0.190(4) Uani 0.508(11) 1 d . . P B 2
S2S S 1.3574(10) 0.8782(9) 0.6045(5) 0.159(4) Uani 0.508(11) 1 d D . P B 2
C3S C 1.452(3) 0.9212(17) 0.5536(16) 0.208(11) Uani 0.508(11) 1 d D . P B 2
H3S1 H 1.389329 0.921919 0.505826 0.313 Uiso 0.508(11) 1 calc R U P B 2
H3S2 H 1.534435 0.887485 0.544645 0.313 Uiso 0.508(11) 1 calc R U P B 2
H3S3 H 1.499539 0.984753 0.574147 0.313 Uiso 0.508(11) 1 calc R U P B 2
C4S C 1.211(4) 0.775(2) 0.568(2) 0.197(10) Uani 0.508(11) 1 d . . P B 2
H4S1 H 1.117866 0.792683 0.545439 0.295 Uiso 0.508(11) 1 calc R U P B 2
H4S2 H 1.183645 0.736068 0.608660 0.295 Uiso 0.508(11) 1 calc R U P B 2
H4S3 H 1.254256 0.739902 0.528566 0.295 Uiso 0.508(11) 1 calc R U P 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.271(3) . ?
Cd1 O2 2.278(3) 2_666 ?
Cd1 O3 2.413(3) . ?
Cd1 O4 2.417(4) . ?
Cd1 S1 2.5762(14) . ?
Cd1 S2 2.5867(13) 2_666 ?
S1 C13 1.725(5) . ?
S2 C14 1.721(5) . ?
S3 O3 1.503(4) . ?
S3 C40 1.775(7) . ?
S3 C39 1.784(6) . ?
S4 O4 1.530(4) . ?
S4 C42 1.676(9) . ?
S4 C41 1.745(8) . ?
S4B O4 1.394(11) . ?
S4B C42 1.515(13) . ?
S4B C41 1.878(14) . ?
O1 C11 1.244(5) . ?
O2 C12 1.250(5) . ?
N11 C13 1.322(5) . ?
N11 C11 1.326(5) . ?
N12 C14 1.321(5) . ?
N12 C12 1.332(5) . ?
N13 C13 1.361(6) . ?
N13 C15 1.431(4) . ?
N13 C21 1.449(6) . ?
N14 C14 1.351(5) . ?
N14 C27 1.441(6) . ?
N14 C33 1.447(6) . ?
C1 C6 1.382(6) . ?
C1 C2 1.383(6) . ?
C1 C11 1.508(6) . ?
C2 C3 1.379(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(5) . ?
C5 C12 1.495(6) . ?
C6 H6 0.9300 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.363(7) . ?
C21 C26 1.375(7) . ?
C22 C23 1.395(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.351(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.342(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.368(7) . ?
C27 C32 1.374(7) . ?
C28 C29 1.382(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.369(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.340(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.372(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.359(8) . ?
C33 C34 1.364(7) . ?
C34 C35 1.412(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.329(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.367(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.406(9) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O1S S1S 1.394(17) . ?
S1S C2S 1.56(3) . ?
S1S C1S 1.76(4) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?
O2S S2S 1.541(12) . ?
S2S C3S 1.352(17) . ?
S2S C4S 1.79(4) . ?
C3S H3S1 0.9600 . ?
C3S H3S2 0.9600 . ?
C3S H3S3 0.9600 . ?
C4S H4S1 0.9600 . ?
C4S H4S2 0.9600 . ?
C4S H4S3 0.9600 . ?

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
O1 Cd1 O2 85.23(11) . 2_666 ?
O1 Cd1 O3 93.53(13) . . ?
O2 Cd1 O3 88.94(13) 2_666 . ?
O1 Cd1 O4 85.31(13) . . ?
O2 Cd1 O4 89.97(14) 2_666 . ?
O3 Cd1 O4 178.46(14) . . ?
O1 Cd1 S1 86.48(8) . . ?
O2 Cd1 S1 171.40(8) 2_666 . ?
O3 Cd1 S1 89.26(10) . . ?
O4 Cd1 S1 91.67(11) . . ?
O1 Cd1 S2 169.00(9) . 2_666 ?
O2 Cd1 S2 84.93(8) 2_666 2_666 ?
O3 Cd1 S2 91.19(9) . 2_666 ?
O4 Cd1 S2 89.79(10) . 2_666 ?
S1 Cd1 S2 103.52(4) . 2_666 ?
C13 S1 Cd1 105.37(15) . . ?
C14 S2 Cd1 94.18(15) . 2_666 ?
O3 S3 C40 105.4(3) . . ?
O3 S3 C39 106.3(3) . . ?
C40 S3 C39 98.0(3) . . ?
O4 S4 C42 104.0(4) . . ?
O4 S4 C41 106.7(4) . . ?
C42 S4 C41 99.4(4) . . ?
O4 S4B C42 120.7(8) . . ?
O4 S4B C41 106.0(8) . . ?
C42 S4B C41 99.9(7) . . ?
C11 O1 Cd1 125.1(3) . . ?
C12 O2 Cd1 127.4(3) . 2_666 ?
S3 O3 Cd1 116.2(2) . . ?
S4B O4 Cd1 161.3(5) . . ?
S4 O4 Cd1 114.2(2) . . ?
C13 N11 C11 129.4(4) . . ?
C14 N12 C12 128.2(4) . . ?
C13 N13 C15 120.4(4) . . ?
C13 N13 C21 122.9(4) . . ?
C15 N13 C21 116.3(3) . . ?
C14 N14 C27 120.8(4) . . ?
C14 N14 C33 124.1(4) . . ?
C27 N14 C33 114.7(4) . . ?
C6 C1 C2 119.0(4) . . ?
C6 C1 C11 120.1(4) . . ?
C2 C1 C11 120.9(4) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 118.2(4) . . ?
C4 C5 C12 121.4(4) . . ?
C6 C5 C12 120.3(4) . . ?
C1 C6 C5 121.4(4) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
O1 C11 N11 128.6(4) . . ?
O1 C11 C1 117.0(4) . . ?
N11 C11 C1 114.3(4) . . ?
O2 C12 N12 128.0(4) . . ?
O2 C12 C5 117.9(3) . . ?
N12 C12 C5 113.8(4) . . ?
N11 C13 N13 114.7(4) . . ?
N11 C13 S1 128.5(3) . . ?
N13 C13 S1 116.6(3) . . ?
N12 C14 N14 114.7(4) . . ?
N12 C14 S2 126.5(3) . . ?
N14 C14 S2 118.3(3) . . ?
C16 C15 C20 120.0 . . ?
C16 C15 N13 120.4(3) . . ?
C20 C15 N13 119.6(3) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C22 C21 C26 119.1(5) . . ?
C22 C21 N13 120.5(5) . . ?
C26 C21 N13 120.4(5) . . ?
C21 C22 C23 120.6(6) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 119.3(6) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 121.2(7) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 119.4(6) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C32 120.0(5) . . ?
C28 C27 N14 120.2(5) . . ?
C32 C27 N14 119.9(5) . . ?
C27 C28 C29 119.0(6) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 120.8(6) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.4(6) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 121.2(6) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C27 119.6(6) . . ?
C31 C32 H32 120.2 . . ?
C27 C32 H32 120.2 . . ?
C38 C33 C34 120.6(5) . . ?
C38 C33 N14 119.4(5) . . ?
C34 C33 N14 119.9(5) . . ?
C33 C34 C35 118.5(6) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C36 C35 C34 120.8(8) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 121.4(7) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C38 118.5(8) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
C33 C38 C37 120.3(7) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
S3 C39 H39A 109.5 . . ?
S3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
S3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
S3 C40 H40A 109.5 . . ?
S3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
S3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S4 C41 H41A 109.5 . . ?
S4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S4 C42 H42A 109.5 . . ?
S4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1S S1S C2S 131.7(17) . . ?
O1S S1S C1S 95.6(17) . . ?
C2S S1S C1S 112.9(16) . . ?
S1S C1S H1S1 109.5 . . ?
S1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
S1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
S1S C2S H2S1 109.5 . . ?
S1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
S1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C3S S2S O2S 118.5(14) . . ?
C3S S2S C4S 116.7(17) . . ?
O2S S2S C4S 100.5(11) . . ?
S2S C3S H3S1 109.5 . . ?
S2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
S2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
S2S C4S H4S1 109.5 . . ?
S2S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
S2S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?

_refine_diff_density_max         0.601
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_H2LPh_2DMSO
_database_code_depnum_ccdc_archive 'CCDC 2016938'
loop_
_audit_author_name
_audit_author_address
'Barbara Tirloni'
;Federal University of Santa Maria
Brazil
;
_audit_update_record             
;
2020-09-10 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H26 N4 O2 S2, 2(C2 H6 O S)'
_chemical_formula_sum            'C38 H38 N4 O4 S4'
_chemical_formula_weight         742.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   37.5637(10)
_cell_length_b                   6.6298(2)
_cell_length_c                   34.3853(10)
_cell_angle_alpha                90
_cell_angle_beta                 117.368(3)
_cell_angle_gamma                90
_cell_volume                     7604.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      72.21

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             3120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    2.654
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5871
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
;
SADABS (version 2014/5; Bruker, 2014) was used to perform the
multi-scan absorption correction.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus X ray tube'
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 100 diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23271
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.649
_diffrn_reflns_theta_max         72.196
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7390
_reflns_number_gt                5689
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Crystal Impact Diamond v3.2k'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0721P)²+9.0523P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7390
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1586
_refine_ls_wR_factor_gt          0.1448
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S1 S 0.55241(2) 0.61211(13) 0.38820(3) 0.0597(2) Uani 1 1 d . . . . .
S2 S 0.25846(2) 0.45863(15) 0.05473(2) 0.0667(2) Uani 1 1 d . . . . .
O1 O 0.43573(6) 0.7822(3) 0.30849(6) 0.0591(5) Uani 1 1 d . . . . .
O2 O 0.30029(6) 0.7045(3) 0.18129(7) 0.0612(6) Uani 1 1 d . . . . .
N11 N 0.47602(6) 0.5119(3) 0.33973(7) 0.0451(5) Uani 1 1 d . . . . .
H11 H 0.480620 0.388308 0.335923 0.054 Uiso 1 1 calc R U . . .
N12 N 0.29192(6) 0.4181(3) 0.14074(7) 0.0472(5) Uani 1 1 d . . . . .
H12 H 0.301396 0.299869 0.140867 0.057 Uiso 1 1 calc R U . . .
N13 N 0.48966(6) 0.7108(3) 0.40010(7) 0.0434(5) Uani 1 1 d . . . . .
N14 N 0.22795(6) 0.5602(4) 0.10812(7) 0.0474(5) Uani 1 1 d . . . . .
C1 C 0.40851(7) 0.4635(4) 0.27953(8) 0.0394(5) Uani 1 1 d . . . . .
C2 C 0.40843(8) 0.2574(4) 0.28713(8) 0.0451(6) Uani 1 1 d . . . . .
H2 H 0.429854 0.198589 0.310953 0.054 Uiso 1 1 calc R U . . .
C3 C 0.37645(9) 0.1407(4) 0.25920(9) 0.0517(6) Uani 1 1 d . . . . .
H3 H 0.376284 0.003516 0.264763 0.062 Uiso 1 1 calc R U . . .
C4 C 0.34473(8) 0.2239(4) 0.22318(9) 0.0472(6) Uani 1 1 d . . . . .
H4 H 0.323735 0.142744 0.204157 0.057 Uiso 1 1 calc R U . . .
C5 C 0.34434(7) 0.4306(4) 0.21548(8) 0.0402(5) Uani 1 1 d . . . . .
C6 C 0.37620(7) 0.5484(4) 0.24394(8) 0.0408(5) Uani 1 1 d . . . . .
H6 H 0.375880 0.686496 0.239082 0.049 Uiso 1 1 calc R U . . .
C11 C 0.44051(7) 0.6016(4) 0.30953(8) 0.0419(5) Uani 1 1 d . . . . .
C12 C 0.31033(7) 0.5328(4) 0.17837(8) 0.0454(6) Uani 1 1 d . . . . .
C13 C 0.50412(7) 0.6154(4) 0.37565(8) 0.0440(6) Uani 1 1 d . . . . .
C14 C 0.25903(8) 0.4820(4) 0.10266(9) 0.0475(6) Uani 1 1 d . . . . .
C15 C 0.45070(7) 0.6693(4) 0.39709(8) 0.0444(6) Uani 1 1 d . . . . .
C16 C 0.44158(9) 0.4782(5) 0.40562(11) 0.0579(7) Uani 1 1 d . . . . .
H16 H 0.460194 0.374386 0.412744 0.069 Uiso 1 1 calc R U . . .
C17 C 0.40434(10) 0.4423(5) 0.40347(12) 0.0709(9) Uani 1 1 d . . . . .
H17 H 0.397917 0.313491 0.408935 0.085 Uiso 1 1 calc R U . . .
C18 C 0.37699(9) 0.5949(6) 0.39339(12) 0.0706(9) Uani 1 1 d . . . . .
H18 H 0.352203 0.569912 0.392357 0.085 Uiso 1 1 calc R U . . .
C19 C 0.38617(9) 0.7852(5) 0.38479(10) 0.0616(8) Uani 1 1 d . . . . .
H19 H 0.367483 0.888559 0.377785 0.074 Uiso 1 1 calc R U . . .
C20 C 0.42300(8) 0.8235(4) 0.38649(9) 0.0521(6) Uani 1 1 d . . . . .
H20 H 0.429131 0.952120 0.380564 0.063 Uiso 1 1 calc R U . . .
C21 C 0.51373(7) 0.8566(4) 0.43267(8) 0.0441(6) Uani 1 1 d . . . . .
C22 C 0.52364(9) 1.0364(5) 0.42052(10) 0.0571(7) Uani 1 1 d . . . . .
H22 H 0.515823 1.063612 0.391172 0.069 Uiso 1 1 calc R U . . .
C23 C 0.54545(10) 1.1778(5) 0.45247(12) 0.0701(9) Uani 1 1 d . . . . .
H23 H 0.552455 1.299864 0.444541 0.084 Uiso 1 1 calc R U . . .
C24 C 0.55671(10) 1.1375(5) 0.49582(11) 0.0690(9) Uani 1 1 d . . . . .
H24 H 0.571164 1.232733 0.517129 0.083 Uiso 1 1 calc R U . . .
C25 C 0.54677(10) 0.9590(5) 0.50753(10) 0.0653(8) Uani 1 1 d . . . . .
H25 H 0.554480 0.932764 0.536901 0.078 Uiso 1 1 calc R U . . .
C26 C 0.52525(8) 0.8152(5) 0.47620(9) 0.0532(7) Uani 1 1 d . . . . .
H26 H 0.518656 0.692639 0.484375 0.064 Uiso 1 1 calc R U . . .
C27 C 0.22095(7) 0.5156(4) 0.14487(8) 0.0473(6) Uani 1 1 d . . . . .
C28 C 0.22500(9) 0.3211(5) 0.16071(10) 0.0569(7) Uani 1 1 d . . . . .
H28 H 0.232430 0.217475 0.147689 0.068 Uiso 1 1 calc R U . . .
C29 C 0.21792(10) 0.2810(6) 0.19620(11) 0.0690(9) Uani 1 1 d . . . . .
H29 H 0.221230 0.150695 0.207332 0.083 Uiso 1 1 calc R U . . .
C30 C 0.20609(11) 0.4318(7) 0.21494(11) 0.0748(10) Uani 1 1 d . . . . .
H30 H 0.201499 0.404000 0.238764 0.090 Uiso 1 1 calc R U . . .
C31 C 0.20104(11) 0.6238(6) 0.19849(11) 0.0742(9) Uani 1 1 d . . . . .
H31 H 0.192344 0.725456 0.210738 0.089 Uiso 1 1 calc R U . . .
C32 C 0.20884(9) 0.6675(5) 0.16363(10) 0.0602(7) Uani 1 1 d . . . . .
H32 H 0.205924 0.798642 0.152965 0.072 Uiso 1 1 calc R U . . .
C33 C 0.20010(7) 0.6926(4) 0.07468(8) 0.0469(6) Uani 1 1 d . . . . .
C34 C 0.16127(8) 0.6300(5) 0.04792(9) 0.0554(7) Uani 1 1 d . . . . .
H34 H 0.152594 0.503004 0.051385 0.067 Uiso 1 1 calc R U . . .
C35 C 0.13560(9) 0.7604(6) 0.01588(10) 0.0673(9) Uani 1 1 d . . . . .
H35 H 0.109474 0.719903 -0.002543 0.081 Uiso 1 1 calc R U . . .
C36 C 0.14802(10) 0.9470(6) 0.01093(12) 0.0733(10) Uani 1 1 d . . . . .
H36 H 0.130390 1.032814 -0.010774 0.088 Uiso 1 1 calc R U . . .
C37 C 0.18638(11) 1.0089(5) 0.03777(13) 0.0754(10) Uani 1 1 d . . . . .
H37 H 0.194758 1.136619 0.034266 0.090 Uiso 1 1 calc R U . . .
C38 C 0.21263(9) 0.8820(5) 0.07004(11) 0.0628(8) Uani 1 1 d . . . . .
H38 H 0.238619 0.924244 0.088516 0.075 Uiso 1 1 calc R U . . .
S3 S 0.54896(2) 0.14956(13) 0.32571(3) 0.0622(2) Uani 1 1 d . . . . .
O3 O 0.50505(7) 0.1853(4) 0.30990(8) 0.0675(6) Uani 1 1 d . . . . .
C39 C 0.56550(13) 0.3419(6) 0.30227(14) 0.0818(11) Uani 1 1 d . . . . .
H39A H 0.592113 0.311503 0.306765 0.123 Uiso 1 1 calc R U . . .
H39B H 0.565641 0.468582 0.315869 0.123 Uiso 1 1 calc R U . . .
H39C H 0.547747 0.350208 0.271439 0.123 Uiso 1 1 calc R U . . .
C40 C 0.55263(14) -0.0515(6) 0.29334(15) 0.0908(12) Uani 1 1 d . . . . .
H40A H 0.580280 -0.073884 0.300800 0.136 Uiso 1 1 calc R U . . .
H40B H 0.538044 -0.016952 0.262885 0.136 Uiso 1 1 calc R U . . .
H40C H 0.541540 -0.172066 0.298884 0.136 Uiso 1 1 calc R U . . .
S4 S 0.32331(3) 0.00462(17) 0.08970(4) 0.0905(3) Uani 1 1 d . . . . .
O4 O 0.34095(8) 0.1181(4) 0.13151(8) 0.0844(8) Uani 1 1 d . . . . .
C41 C 0.34302(19) 0.1249(10) 0.05736(17) 0.134(2) Uani 1 1 d . . . . .
H41A H 0.337165 0.044484 0.031917 0.200 Uiso 1 1 calc R U . . .
H41B H 0.371518 0.139479 0.074315 0.200 Uiso 1 1 calc R U . . .
H41C H 0.330978 0.255603 0.048446 0.200 Uiso 1 1 calc R U . . .
C42 C 0.35150(15) -0.2254(7) 0.1012(2) 0.121(2) Uani 1 1 d . . . . .
H42A H 0.341661 -0.306149 0.075132 0.182 Uiso 1 1 calc R U . . .
H42B H 0.348636 -0.298554 0.123697 0.182 Uiso 1 1 calc R U . . .
H42C H 0.379278 -0.194711 0.110908 0.182 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
S1 C13 1.661(3) . ?
S2 C14 1.646(3) . ?
O1 C11 1.209(3) . ?
O2 C12 1.217(3) . ?
N11 C13 1.383(3) . ?
N11 C11 1.392(3) . ?
N11 H11 0.8600 . ?
N12 C12 1.381(3) . ?
N12 C14 1.390(3) . ?
N12 H12 0.8600 . ?
N13 C13 1.350(3) . ?
N13 C21 1.441(3) . ?
N13 C15 1.445(3) . ?
N14 C14 1.367(3) . ?
N14 C27 1.435(3) . ?
N14 C33 1.442(3) . ?
C1 C6 1.386(3) . ?
C1 C2 1.391(4) . ?
C1 C11 1.486(3) . ?
C2 C3 1.380(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(3) . ?
C5 C12 1.490(3) . ?
C6 H6 0.9300 . ?
C15 C16 1.379(4) . ?
C15 C20 1.383(4) . ?
C16 C17 1.387(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.370(4) . ?
C21 C26 1.381(4) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.356(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.381(4) . ?
C27 C32 1.381(4) . ?
C28 C29 1.389(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.369(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.370(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.389(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.376(4) . ?
C33 C34 1.383(4) . ?
C34 C35 1.384(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.360(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.369(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.381(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
S3 O3 1.499(2) . ?
S3 C39 1.767(4) . ?
S3 C40 1.782(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
S4 O4 1.482(3) . ?
S4 C41 1.783(6) . ?
S4 C42 1.794(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

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
C13 N11 C11 122.1(2) . . ?
C13 N11 H11 119.0 . . ?
C11 N11 H11 119.0 . . ?
C12 N12 C14 124.0(2) . . ?
C12 N12 H12 118.0 . . ?
C14 N12 H12 118.0 . . ?
C13 N13 C21 120.7(2) . . ?
C13 N13 C15 123.4(2) . . ?
C21 N13 C15 115.9(2) . . ?
C14 N14 C27 123.8(2) . . ?
C14 N14 C33 118.3(2) . . ?
C27 N14 C33 117.9(2) . . ?
C6 C1 C2 119.2(2) . . ?
C6 C1 C11 117.6(2) . . ?
C2 C1 C11 123.1(2) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 C12 118.0(2) . . ?
C4 C5 C12 122.7(2) . . ?
C1 C6 C5 121.0(2) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C11 N11 121.5(2) . . ?
O1 C11 C1 121.9(2) . . ?
N11 C11 C1 116.6(2) . . ?
O2 C12 N12 123.5(2) . . ?
O2 C12 C5 122.1(2) . . ?
N12 C12 C5 114.5(2) . . ?
N13 C13 N11 115.4(2) . . ?
N13 C13 S1 123.27(19) . . ?
N11 C13 S1 121.3(2) . . ?
N14 C14 N12 115.6(2) . . ?
N14 C14 S2 123.7(2) . . ?
N12 C14 S2 120.7(2) . . ?
C16 C15 C20 120.3(3) . . ?
C16 C15 N13 120.1(2) . . ?
C20 C15 N13 119.5(2) . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 119.5(3) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C22 C21 C26 120.6(3) . . ?
C22 C21 N13 120.6(2) . . ?
C26 C21 N13 118.8(2) . . ?
C21 C22 C23 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.1(3) . . ?
C21 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C28 C27 C32 119.8(3) . . ?
C28 C27 N14 120.6(3) . . ?
C32 C27 N14 119.6(3) . . ?
C27 C28 C29 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 119.7(3) . . ?
C27 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C38 C33 C34 120.6(3) . . ?
C38 C33 N14 119.1(2) . . ?
C34 C33 N14 120.3(3) . . ?
C33 C34 C35 118.6(3) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 120.3(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 119.6(3) . . ?
C33 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
O3 S3 C39 106.23(17) . . ?
O3 S3 C40 106.27(18) . . ?
C39 S3 C40 96.4(2) . . ?
S3 C39 H39A 109.5 . . ?
S3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
S3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
S3 C40 H40A 109.5 . . ?
S3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
S3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O4 S4 C41 104.4(2) . . ?
O4 S4 C42 105.2(2) . . ?
C41 S4 C42 98.4(3) . . ?
S4 C41 H41A 109.5 . . ?
S4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S4 C42 H42A 109.5 . . ?
S4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N11 H11 O3 0.86 2.05 2.821(3) 148.5 . yes
N12 H12 O4 0.86 2.05 2.826(3) 149.6 . yes

_refine_diff_density_max         1.101
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_compound_2a
_database_code_depnum_ccdc_archive 'CCDC 2016935'
loop_
_audit_author_name
_audit_author_address
'Barbara Tirloni'
;Federal University of Santa Maria
Brazil
;
_audit_update_record             
;
2020-09-10 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H60 Cd2 N8 O6 S6'
_chemical_formula_sum            'C40 H60 Cd2 N8 O6 S6'
_chemical_formula_weight         1166.12

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'
Cd Cd -0.8075 1.2024 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3905(17)
_cell_length_b                   10.057(2)
_cell_length_c                   15.395(3)
_cell_angle_alpha                91.58(3)
_cell_angle_beta                 99.49(3)
_cell_angle_gamma                93.36(3)
_cell_volume                     1278.2(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17014
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      29.63

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    1.127
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6893
_exptl_absorpt_correction_T_max  0.8988
_exptl_absorpt_process_details   XSHAPE
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10775
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.294
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5000
_reflns_number_gt                4164
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Crystal Impact Diamond v3.2k'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0786P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0155(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5000
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cd1 Cd 0.70329(3) 0.58622(3) 0.28785(2) 0.03309(14) Uani 1 1 d . . . . .
S1 S 0.76212(13) 0.43571(10) 0.16264(6) 0.0396(2) Uani 1 1 d . . . . .
S2 S 0.36809(14) 0.19187(10) 0.77425(6) 0.0415(3) Uani 1 1 d . . . . .
S3 S 1.10840(13) 0.52427(11) 0.35006(8) 0.0454(3) Uani 1 1 d . . . . .
O1 O 0.5044(4) 0.4380(3) 0.30660(19) 0.0425(7) Uani 1 1 d . . . . .
O2 O 0.3414(4) 0.3190(3) 0.58472(17) 0.0399(6) Uani 1 1 d . . . . .
O3 O 0.9550(4) 0.5793(4) 0.3698(2) 0.0634(10) Uani 1 1 d . . . . .
N11 N 0.5092(4) 0.2730(3) 0.1985(2) 0.0392(8) Uani 1 1 d . . . . .
N12 N 0.2471(4) 0.0998(3) 0.60409(19) 0.0332(7) Uani 1 1 d . . . . .
N13 N 0.5275(5) 0.2961(4) 0.0554(2) 0.0437(8) Uani 1 1 d . . . . .
N14 N 0.1512(4) -0.0071(3) 0.7138(2) 0.0357(7) Uani 1 1 d . . . . .
C1 C 0.4291(4) 0.2147(3) 0.3342(2) 0.0298(7) Uani 1 1 d . . . . .
C2 C 0.4126(4) 0.0801(4) 0.3072(2) 0.0333(8) Uani 1 1 d . . . . .
H2 H 0.435738 0.054082 0.252454 0.040 Uiso 1 1 calc R U . . .
C3 C 0.3617(5) -0.0145(4) 0.3619(3) 0.0367(8) Uani 1 1 d . . . . .
H3 H 0.349859 -0.103858 0.343399 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3285(5) 0.0220(4) 0.4434(2) 0.0341(8) Uani 1 1 d . . . . .
H4 H 0.295135 -0.042750 0.479661 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3444(4) 0.1559(4) 0.4720(2) 0.0306(7) Uani 1 1 d . . . . .
C6 C 0.3966(4) 0.2511(4) 0.4168(2) 0.0311(7) Uani 1 1 d . . . . .
H6 H 0.409687 0.340274 0.435730 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4880(5) 0.3187(4) 0.2770(2) 0.0333(8) Uani 1 1 d . . . . .
C12 C 0.3105(4) 0.1985(4) 0.5619(2) 0.0308(7) Uani 1 1 d . . . . .
C13 C 0.5848(5) 0.3328(4) 0.1394(3) 0.0364(8) Uani 1 1 d . . . . .
C14 C 0.2474(5) 0.0929(3) 0.6898(2) 0.0330(8) Uani 1 1 d . . . . .
C15 C 0.3820(7) 0.2041(5) 0.0332(3) 0.0585(14) Uani 1 1 d . . . . .
H15A H 0.386843 0.135102 0.076141 0.070 Uiso 1 1 calc R U . . .
H15B H 0.382251 0.161310 -0.024059 0.070 Uiso 1 1 calc R U . . .
C16 C 0.2280(8) 0.2708(8) 0.0310(5) 0.087(2) Uani 1 1 d . . . . .
H16A H 0.138447 0.205252 0.019799 0.130 Uiso 1 1 calc R U . . .
H16B H 0.217666 0.333926 -0.014968 0.130 Uiso 1 1 calc R U . . .
H16C H 0.228375 0.316303 0.086649 0.130 Uiso 1 1 calc R U . . .
C17 C 0.6039(6) 0.3391(5) -0.0186(3) 0.0501(11) Uani 1 1 d . . . . .
H17A H 0.658491 0.426539 -0.004204 0.060 Uiso 1 1 calc R U . . .
H17B H 0.520853 0.346851 -0.069802 0.060 Uiso 1 1 calc R U . . .
C18 C 0.7241(8) 0.2444(7) -0.0412(4) 0.0774(17) Uani 1 1 d . . . . .
H18A H 0.764789 0.273109 -0.092799 0.116 Uiso 1 1 calc R U . . .
H18B H 0.672158 0.156558 -0.052402 0.116 Uiso 1 1 calc R U . . .
H18C H 0.812178 0.242943 0.007186 0.116 Uiso 1 1 calc R U . . .
C19 C 0.0465(5) -0.0933(4) 0.6462(3) 0.0392(9) Uani 1 1 d . . . . .
H19A H 0.012555 -0.041447 0.595001 0.047 Uiso 1 1 calc R U . . .
H19B H -0.049759 -0.123801 0.669040 0.047 Uiso 1 1 calc R U . . .
C20 C 0.1286(6) -0.2122(4) 0.6184(3) 0.0495(11) Uani 1 1 d . . . . .
H20A H 0.057327 -0.261936 0.572026 0.074 Uiso 1 1 calc R U . . .
H20B H 0.154858 -0.267761 0.667751 0.074 Uiso 1 1 calc R U . . .
H20C H 0.226012 -0.182854 0.597548 0.074 Uiso 1 1 calc R U . . .
C21 C 0.1472(6) -0.0414(4) 0.8053(3) 0.0454(10) Uani 1 1 d . . . . .
H21A H 0.250888 -0.013921 0.841016 0.054 Uiso 1 1 calc R U . . .
H21B H 0.131137 -0.137340 0.808166 0.054 Uiso 1 1 calc R U . . .
C22 C 0.0154(7) 0.0234(6) 0.8430(3) 0.0663(14) Uani 1 1 d . . . . .
H22A H 0.016415 -0.003460 0.902405 0.099 Uiso 1 1 calc R U . . .
H22B H -0.087615 -0.003449 0.807957 0.099 Uiso 1 1 calc R U . . .
H22C H 0.033185 0.118564 0.842623 0.099 Uiso 1 1 calc R U . . .
C31 C 1.2606(6) 0.5962(5) 0.4348(3) 0.0535(11) Uani 1 1 d . . . . .
H31A H 1.365349 0.577759 0.421816 0.080 Uiso 1 1 calc R U . . .
H31B H 1.247017 0.559005 0.490047 0.080 Uiso 1 1 calc R U . . .
H31C H 1.251861 0.690917 0.438350 0.080 Uiso 1 1 calc R U . . .
C32 C 1.1633(7) 0.6136(7) 0.2607(4) 0.0761(17) Uani 1 1 d . . . . .
H32A H 1.275180 0.602697 0.257570 0.114 Uiso 1 1 calc R U . . .
H32B H 1.147303 0.706448 0.269328 0.114 Uiso 1 1 calc R U . . .
H32C H 1.097271 0.580021 0.206747 0.114 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
Cd1 O1 2.232(3) . ?
Cd1 O2 2.254(3) 2_666 ?
Cd1 O3 2.280(3) . ?
Cd1 S2 2.5177(12) 2_666 ?
Cd1 S1 2.5478(12) . ?
S1 C13 1.742(4) . ?
S2 C14 1.756(4) . ?
S3 O3 1.502(4) . ?
S3 C32 1.772(6) . ?
S3 C31 1.774(4) . ?
O1 C11 1.263(5) . ?
O2 C12 1.252(4) . ?
N11 C11 1.324(5) . ?
N11 C13 1.330(5) . ?
N12 C14 1.323(5) . ?
N12 C12 1.333(5) . ?
N13 C13 1.337(5) . ?
N13 C17 1.462(5) . ?
N13 C15 1.475(6) . ?
N14 C14 1.351(5) . ?
N14 C21 1.464(5) . ?
N14 C19 1.472(5) . ?
C1 C6 1.388(5) . ?
C1 C2 1.398(5) . ?
C1 C11 1.499(5) . ?
C2 C3 1.383(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(5) . ?
C5 C12 1.513(5) . ?
C6 H6 0.9300 . ?
C15 C16 1.486(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.501(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.501(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.503(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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
O1 Cd1 O2 84.73(10) . 2_666 ?
O1 Cd1 O3 120.45(14) . . ?
O2 Cd1 O3 80.36(12) 2_666 . ?
O1 Cd1 S2 119.06(9) . 2_666 ?
O2 Cd1 S2 83.94(8) 2_666 2_666 ?
O3 Cd1 S2 116.12(11) . 2_666 ?
O1 Cd1 S1 88.48(8) . . ?
O2 Cd1 S1 168.02(8) 2_666 . ?
O3 Cd1 S1 94.70(10) . . ?
S2 Cd1 S1 108.00(4) 2_666 . ?
C13 S1 Cd1 101.76(14) . . ?
C14 S2 Cd1 96.60(13) . 2_666 ?
O3 S3 C32 106.6(3) . . ?
O3 S3 C31 104.1(2) . . ?
C32 S3 C31 98.4(3) . . ?
C11 O1 Cd1 125.3(2) . . ?
C12 O2 Cd1 125.1(2) . 2_666 ?
S3 O3 Cd1 132.3(2) . . ?
C11 N11 C13 129.0(3) . . ?
C14 N12 C12 127.6(3) . . ?
C13 N13 C17 123.6(3) . . ?
C13 N13 C15 120.4(3) . . ?
C17 N13 C15 116.0(3) . . ?
C14 N14 C21 124.1(3) . . ?
C14 N14 C19 120.1(3) . . ?
C21 N14 C19 115.7(3) . . ?
C6 C1 C2 119.0(3) . . ?
C6 C1 C11 119.9(3) . . ?
C2 C1 C11 121.0(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 C12 119.9(3) . . ?
C4 C5 C12 121.4(3) . . ?
C1 C6 C5 121.0(3) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C11 N11 127.9(3) . . ?
O1 C11 C1 117.6(3) . . ?
N11 C11 C1 114.5(3) . . ?
O2 C12 N12 129.7(3) . . ?
O2 C12 C5 116.7(3) . . ?
N12 C12 C5 113.5(3) . . ?
N11 C13 N13 115.1(3) . . ?
N11 C13 S1 125.8(3) . . ?
N13 C13 S1 118.6(3) . . ?
N12 C14 N14 115.4(3) . . ?
N12 C14 S2 127.0(3) . . ?
N14 C14 S2 117.5(3) . . ?
N13 C15 C16 113.4(5) . . ?
N13 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N13 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N13 C17 C18 112.6(4) . . ?
N13 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N13 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N14 C19 C20 113.0(4) . . ?
N14 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N14 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N14 C21 C22 112.7(4) . . ?
N14 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N14 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S3 C31 H31A 109.5 . . ?
S3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
S3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S3 C32 H32A 109.5 . . ?
S3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
S3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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
C32 S3 O3 Cd1 61.6(4) . . . . ?
C31 S3 O3 Cd1 165.0(3) . . . . ?
C6 C1 C2 C3 1.1(5) . . . . ?
C11 C1 C2 C3 178.5(4) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C3 C4 C5 C12 -179.2(3) . . . . ?
C2 C1 C6 C5 -1.4(5) . . . . ?
C11 C1 C6 C5 -178.8(3) . . . . ?
C4 C5 C6 C1 1.3(5) . . . . ?
C12 C5 C6 C1 179.8(3) . . . . ?
Cd1 O1 C11 N11 -41.5(6) . . . . ?
Cd1 O1 C11 C1 142.0(3) . . . . ?
C13 N11 C11 O1 16.1(7) . . . . ?
C13 N11 C11 C1 -167.3(4) . . . . ?
C6 C1 C11 O1 -0.7(5) . . . . ?
C2 C1 C11 O1 -178.0(3) . . . . ?
C6 C1 C11 N11 -177.7(3) . . . . ?
C2 C1 C11 N11 5.0(5) . . . . ?
Cd1 O2 C12 N12 -0.1(6) 2_666 . . . ?
Cd1 O2 C12 C5 177.9(2) 2_666 . . . ?
C14 N12 C12 O2 -23.2(7) . . . . ?
C14 N12 C12 C5 158.7(4) . . . . ?
C6 C5 C12 O2 -4.4(5) . . . . ?
C4 C5 C12 O2 174.1(3) . . . . ?
C6 C5 C12 N12 174.0(3) . . . . ?
C4 C5 C12 N12 -7.6(5) . . . . ?
C11 N11 C13 N13 -149.9(4) . . . . ?
C11 N11 C13 S1 38.5(6) . . . . ?
C17 N13 C13 N11 -173.3(4) . . . . ?
C15 N13 C13 N11 4.9(6) . . . . ?
C17 N13 C13 S1 -1.0(6) . . . . ?
C15 N13 C13 S1 177.2(4) . . . . ?
Cd1 S1 C13 N11 -46.0(4) . . . . ?
Cd1 S1 C13 N13 142.7(3) . . . . ?
C12 N12 C14 N14 169.1(4) . . . . ?
C12 N12 C14 S2 -15.4(6) . . . . ?
C21 N14 C14 N12 173.1(4) . . . . ?
C19 N14 C14 N12 -4.4(5) . . . . ?
C21 N14 C14 S2 -2.9(5) . . . . ?
C19 N14 C14 S2 179.7(3) . . . . ?
Cd1 S2 C14 N12 52.6(4) 2_666 . . . ?
Cd1 S2 C14 N14 -132.0(3) 2_666 . . . ?
C13 N13 C15 C16 81.0(6) . . . . ?
C17 N13 C15 C16 -100.7(5) . . . . ?
C13 N13 C17 C18 91.3(6) . . . . ?
C15 N13 C17 C18 -87.0(6) . . . . ?
C14 N14 C19 C20 89.2(5) . . . . ?
C21 N14 C19 C20 -88.5(4) . . . . ?
C14 N14 C21 C22 94.9(5) . . . . ?
C19 N14 C21 C22 -87.6(5) . . . . ?

_refine_diff_density_max         0.802
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2016937'
loop_
_audit_author_name
_audit_author_address
'Barbara Tirloni'
;Federal University of Santa Maria
Brazil
;
_audit_update_record             
;
2020-09-10 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H52 N8 O5 S4 Zn'
_chemical_formula_sum            'C68 H52 N8 O5 S4 Zn'
_chemical_formula_weight         1254.78

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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   20.0892(10)
_cell_length_b                   17.8988(8)
_cell_length_c                   16.5987(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.613(2)
_cell_angle_gamma                90
_cell_volume                     5800.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9216
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      30.47

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             2600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    0.629
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6838
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
SADABS (Bruker, 2016/2) was used to perform the data scaling and semi-
empirical absorption correction based on symmetry-related reflections.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus X ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64698
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.276
_diffrn_reflns_theta_max         30.582
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8890
_reflns_number_gt                6686
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Crystal Impact Diamond v3.2k'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+8.3988P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8890
_refine_ls_number_parameters     392
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.500000 0.30566(2) 0.750000 0.02074(8) Uani 1 2 d S T P . .
S1 S 0.55107(3) 0.35396(3) 0.64787(3) 0.03295(13) Uani 1 1 d . . . . .
S2 S 0.20277(3) 0.27551(3) 0.17086(3) 0.03272(13) Uani 1 1 d . . . . .
O1 O 0.40548(7) 0.30034(7) 0.66744(7) 0.0268(3) Uani 1 1 d . . . . .
O2 O 0.11150(6) 0.38316(7) 0.34656(7) 0.0214(2) Uani 1 1 d . . . . .
O3 O 0.500000 0.19148(10) 0.750000 0.0232(4) Uani 1 2 d DS T P . .
H1 H 0.4669(10) 0.1669(12) 0.7228(14) 0.035 Uiso 1 1 d D U . . .
N11 N 0.42003(9) 0.35602(8) 0.54449(9) 0.0255(3) Uani 1 1 d . . . . .
N12 N 0.20991(8) 0.34739(8) 0.31102(8) 0.0240(3) Uani 1 1 d . . . . .
H12 H 0.253312 0.336142 0.330970 0.029 Uiso 1 1 calc R U . . .
N13 N 0.51032(9) 0.37308(8) 0.48693(9) 0.0263(3) Uani 1 1 d . . . . .
N14 N 0.15112(8) 0.41001(8) 0.19209(8) 0.0207(3) Uani 1 1 d . . . . .
C1 C 0.30871(10) 0.33947(9) 0.56783(10) 0.0228(4) Uani 1 1 d . . . . .
C2 C 0.26745(11) 0.33637(10) 0.62433(10) 0.0284(4) Uani 1 1 d . . . . .
H2 H 0.287748 0.329605 0.681613 0.034 Uiso 1 1 calc R U . . .
C3 C 0.19693(11) 0.34307(11) 0.59763(11) 0.0312(4) Uani 1 1 d . . . . .
H3 H 0.169148 0.341893 0.636686 0.037 Uiso 1 1 calc R U . . .
C4 C 0.16687(11) 0.35153(10) 0.51358(10) 0.0275(4) Uani 1 1 d . . . . .
H4 H 0.118507 0.355460 0.495196 0.033 Uiso 1 1 calc R U . . .
C5 C 0.20762(10) 0.35422(9) 0.45646(10) 0.0218(4) Uani 1 1 d . . . . .
C6 C 0.27844(10) 0.34917(9) 0.48331(9) 0.0216(3) Uani 1 1 d . . . . .
H6 H 0.306308 0.352286 0.444449 0.026 Uiso 1 1 calc R U . . .
C11 C 0.38469(10) 0.33135(9) 0.59786(10) 0.0234(4) Uani 1 1 d . . . . .
C12 C 0.17137(9) 0.36328(9) 0.36737(10) 0.0204(3) Uani 1 1 d . . . . .
C13 C 0.48803(10) 0.35916(9) 0.55722(10) 0.0250(4) Uani 1 1 d . . . . .
C14 C 0.18593(10) 0.34760(10) 0.22456(10) 0.0242(4) Uani 1 1 d . . . . .
C15 C 0.58191(10) 0.37691(10) 0.48575(10) 0.0269(4) Uani 1 1 d . . . . .
C16 C 0.61399(11) 0.31254(11) 0.47001(12) 0.0293(4) Uani 1 1 d . . . . .
H16 H 0.589892 0.266429 0.463377 0.035 Uiso 1 1 calc R U . . .
C17 C 0.68144(12) 0.31508(12) 0.46385(12) 0.0346(5) Uani 1 1 d . . . . .
H17 H 0.703586 0.270582 0.452994 0.041 Uiso 1 1 calc R U . . .
C18 C 0.71681(12) 0.38202(13) 0.47340(12) 0.0384(5) Uani 1 1 d . . . . .
H18 H 0.763283 0.383425 0.469732 0.046 Uiso 1 1 calc R U . . .
C19 C 0.68459(13) 0.44636(13) 0.48817(13) 0.0454(6) Uani 1 1 d . . . . .
H19 H 0.708726 0.492436 0.493998 0.054 Uiso 1 1 calc R U . . .
C20 C 0.61660(12) 0.44468(11) 0.49471(13) 0.0392(5) Uani 1 1 d . . . . .
H20 H 0.594356 0.489245 0.505136 0.047 Uiso 1 1 calc R U . . .
C21 C 0.46364(10) 0.37651(11) 0.40594(10) 0.0257(4) Uani 1 1 d . . . . .
C22 C 0.42470(15) 0.31499(13) 0.37266(14) 0.0534(7) Uani 1 1 d . . . . .
H22 H 0.426462 0.270437 0.404206 0.064 Uiso 1 1 calc R U . . .
C23 C 0.38322(15) 0.31883(15) 0.29320(14) 0.0543(7) Uani 1 1 d . . . . .
H23 H 0.356568 0.276826 0.270091 0.065 Uiso 1 1 calc R U . . .
C24 C 0.38066(12) 0.38408(15) 0.24745(12) 0.0426(6) Uani 1 1 d . . . . .
H24 H 0.353129 0.386515 0.192491 0.051 Uiso 1 1 calc R U . . .
C25 C 0.41784(12) 0.44468(16) 0.28177(14) 0.0469(6) Uani 1 1 d . . . . .
H25 H 0.415013 0.489762 0.250937 0.056 Uiso 1 1 calc R U . . .
C26 C 0.45970(10) 0.44141(13) 0.36102(12) 0.0342(5) Uani 1 1 d . . . . .
H26 H 0.485567 0.483912 0.384160 0.041 Uiso 1 1 calc R U . . .
C27 C 0.11082(9) 0.40972(9) 0.10794(9) 0.0191(3) Uani 1 1 d . . . . .
C28 C 0.05992(10) 0.35676(10) 0.08347(11) 0.0248(4) Uani 1 1 d . . . . .
H28 H 0.051578 0.320320 0.121532 0.030 Uiso 1 1 calc R U . . .
C29 C 0.02118(10) 0.35782(11) 0.00214(12) 0.0291(4) Uani 1 1 d . . . . .
H29 H -0.013472 0.321310 -0.015747 0.035 Uiso 1 1 calc R U . . .
C30 C 0.03257(10) 0.41118(11) -0.05258(11) 0.0297(4) Uani 1 1 d . . . . .
H30 H 0.005721 0.411256 -0.107956 0.036 Uiso 1 1 calc R U . . .
C31 C 0.08254(11) 0.46453(11) -0.02788(10) 0.0282(4) Uani 1 1 d . . . . .
H31 H 0.089746 0.501703 -0.065794 0.034 Uiso 1 1 calc R U . . .
C32 C 0.12256(9) 0.46373(10) 0.05314(10) 0.0221(3) Uani 1 1 d . . . . .
H32 H 0.157571 0.499932 0.070585 0.027 Uiso 1 1 calc R U . . .
C33 C 0.15963(9) 0.48099(9) 0.23396(9) 0.0191(3) Uani 1 1 d . . . . .
C34 C 0.10175(9) 0.52254(9) 0.23682(10) 0.0208(3) Uani 1 1 d . . . . .
H34 H 0.057301 0.503488 0.213216 0.025 Uiso 1 1 calc R U . . .
C35 C 0.10975(11) 0.59228(10) 0.27462(11) 0.0267(4) Uani 1 1 d . . . . .
H35 H 0.070571 0.621596 0.275777 0.032 Uiso 1 1 calc R U . . .
C36 C 0.17430(12) 0.61921(11) 0.31050(11) 0.0324(5) Uani 1 1 d . . . . .
H36 H 0.179373 0.666383 0.337492 0.039 Uiso 1 1 calc R U . . .
C37 C 0.23166(11) 0.57756(12) 0.30718(11) 0.0327(5) Uani 1 1 d . . . . .
H37 H 0.276024 0.596319 0.331801 0.039 Uiso 1 1 calc R U . . .
C38 C 0.22464(10) 0.50868(11) 0.26813(11) 0.0269(4) Uani 1 1 d . . . . .
H38 H 0.264023 0.480610 0.264767 0.032 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
Zn1 O3 2.0436(17) . ?
Zn1 O1 2.0659(13) 2_656 ?
Zn1 O1 2.0659(13) . ?
Zn1 S1 2.3436(5) 2_656 ?
Zn1 S1 2.3436(5) . ?
S1 C13 1.7262(17) . ?
S2 C14 1.6479(18) . ?
O1 C11 1.2606(19) . ?
O2 C12 1.224(2) . ?
O3 H1 0.836(15) . ?
O3 H1 0.836(15) 2_656 ?
N11 C13 1.333(3) . ?
N11 C11 1.334(2) . ?
N12 C12 1.377(2) . ?
N12 C14 1.402(2) . ?
N12 H12 0.8800 . ?
N13 C13 1.367(2) . ?
N13 C15 1.445(3) . ?
N13 C21 1.448(2) . ?
N14 C14 1.360(2) . ?
N14 C33 1.439(2) . ?
N14 C27 1.4402(19) . ?
C1 C2 1.391(3) . ?
C1 C6 1.402(2) . ?
C1 C11 1.497(3) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 C12 1.495(2) . ?
C6 H6 0.9500 . ?
C15 C16 1.375(3) . ?
C15 C20 1.389(3) . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.372(3) . ?
C21 C22 1.388(3) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.363(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.383(3) . ?
C27 C32 1.385(2) . ?
C28 C29 1.391(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.387(2) . ?
C33 C34 1.390(2) . ?
C34 C35 1.389(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(3) . ?
C37 H37 0.9500 . ?
C38 H38 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
O3 Zn1 O1 87.36(4) . 2_656 ?
O3 Zn1 O1 87.36(4) . . ?
O1 Zn1 O1 174.72(7) 2_656 . ?
O3 Zn1 S1 111.647(15) . 2_656 ?
O1 Zn1 S1 91.59(4) 2_656 2_656 ?
O1 Zn1 S1 90.36(4) . 2_656 ?
O3 Zn1 S1 111.648(15) . . ?
O1 Zn1 S1 90.36(4) 2_656 . ?
O1 Zn1 S1 91.59(4) . . ?
S1 Zn1 S1 136.70(3) 2_656 . ?
C13 S1 Zn1 107.10(7) . . ?
C11 O1 Zn1 129.94(13) . . ?
Zn1 O3 H1 121.8(17) . . ?
Zn1 O3 H1 121.8(17) . 2_656 ?
H1 O3 H1 116(3) . 2_656 ?
C13 N11 C11 126.46(15) . . ?
C12 N12 C14 125.58(15) . . ?
C12 N12 H12 117.2 . . ?
C14 N12 H12 117.2 . . ?
C13 N13 C15 123.17(15) . . ?
C13 N13 C21 121.96(16) . . ?
C15 N13 C21 114.49(14) . . ?
C14 N14 C33 122.83(13) . . ?
C14 N14 C27 120.04(14) . . ?
C33 N14 C27 116.58(13) . . ?
C2 C1 C6 119.51(17) . . ?
C2 C1 C11 119.61(15) . . ?
C6 C1 C11 120.87(16) . . ?
C3 C2 C1 120.47(15) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.96(18) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.04(18) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.07(15) . . ?
C6 C5 C12 123.20(16) . . ?
C4 C5 C12 116.73(16) . . ?
C5 C6 C1 119.92(17) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O1 C11 N11 129.84(18) . . ?
O1 C11 C1 116.09(17) . . ?
N11 C11 C1 114.02(14) . . ?
O2 C12 N12 122.75(14) . . ?
O2 C12 C5 121.88(15) . . ?
N12 C12 C5 115.37(15) . . ?
N11 C13 N13 113.67(15) . . ?
N11 C13 S1 130.54(14) . . ?
N13 C13 S1 115.67(15) . . ?
N14 C14 N12 115.38(15) . . ?
N14 C14 S2 125.49(13) . . ?
N12 C14 S2 119.12(13) . . ?
C16 C15 C20 120.4(2) . . ?
C16 C15 N13 118.40(17) . . ?
C20 C15 N13 121.06(19) . . ?
C15 C16 C17 119.84(18) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 119.1(2) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C26 C21 C22 120.01(18) . . ?
C26 C21 N13 118.83(18) . . ?
C22 C21 N13 121.13(17) . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 119.67(19) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.9(2) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.7(2) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C32 120.92(15) . . ?
C28 C27 N14 119.68(15) . . ?
C32 C27 N14 119.38(16) . . ?
C27 C28 C29 118.80(17) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 120.60(18) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.58(16) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 119.64(17) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C27 C32 C31 119.45(17) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C38 C33 C34 120.62(16) . . ?
C38 C33 N14 120.43(16) . . ?
C34 C33 N14 118.91(15) . . ?
C35 C34 C33 119.15(17) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C36 C35 C34 120.38(18) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.07(18) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.27(18) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 119.47(18) . . ?
C37 C38 H38 120.3 . . ?
C33 C38 H38 120.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H1 O2 0.836(15) 1.938(15) 2.7715(15) 175(2) 7_556 yes

_refine_diff_density_max         0.544
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.065

