# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_dwat72r_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2168005'
loop_
_audit_author_name
_audit_author_address
'Arnold L Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2022-04-21 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
_audit_creation_date             2021-02-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H40 N2 S4'
_chemical_formula_sum            'C34 H40 N2 S4'
_chemical_formula_weight         604.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.765(3)
_cell_length_b                   7.688(4)
_cell_length_c                   18.142(9)
_cell_angle_alpha                80.692(8)
_cell_angle_beta                 84.686(7)
_cell_angle_gamma                71.676(7)
_cell_volume                     752.4(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2508
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6216
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.518
_diffrn_reflns_theta_min         1.139
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2595
_reflns_number_total             3083
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.603
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.1130
_refine_ls_restrained_S_all      1.603
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3653
_refine_ls_wR_factor_ref         0.3859
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.908(3)
 0.092(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C16(H16A,H16B), C12(H12A,H12B), C15(H15A,H15B), C14(H14A,H14B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C10(H10), C9(H9)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.2872(3) 0.5714(2) 0.79989(9) 0.0087(5) Uani 1 1 d . . . . .
S2 S 0.1868(3) 0.8163(2) 0.56501(9) 0.0097(5) Uani 1 1 d . . . . .
N1 N 0.1998(12) 0.4489(8) 0.9521(3) 0.0103(13) Uani 1 1 d . . . . .
C3 C -0.0078(14) 0.5743(10) 0.9273(4) 0.0088(15) Uani 1 1 d . . . . .
C8 C 0.3193(14) 0.6955(10) 0.6476(4) 0.0094(15) Uani 1 1 d . . . . .
C13 C 0.7109(14) 0.7508(10) 0.3896(4) 0.0114(15) Uani 1 1 d . . . . .
H13A H 0.7601 0.6142 0.3938 0.014 Uiso 1 1 calc R U . . .
H13B H 0.8374 0.7851 0.4122 0.014 Uiso 1 1 calc R U . . .
C11 C 0.4625(14) 0.7495(10) 0.5135(4) 0.0096(15) Uani 1 1 d . . . . .
C6 C -0.0740(14) 0.7873(10) 0.7255(4) 0.0113(15) Uani 1 1 d . . . . .
H6 H -0.1705 0.8620 0.6856 0.014 Uiso 1 1 calc R U . . .
C16 C 0.8902(13) 0.8755(10) 0.1789(4) 0.0103(15) Uani 1 1 d . . . . .
H16A H 0.8290 1.0112 0.1787 0.012 Uiso 1 1 calc R U . . .
H16B H 0.7627 0.8383 0.1582 0.012 Uiso 1 1 calc R U . . .
C5 C -0.1705(14) 0.7598(10) 0.7996(4) 0.0118(15) Uani 1 1 d . . . . .
H5 H -0.3362 0.8142 0.8150 0.014 Uiso 1 1 calc R U . . .
C10 C 0.6408(14) 0.6393(10) 0.5581(4) 0.0114(15) Uani 1 1 d . . . . .
H10 H 0.8041 0.5865 0.5402 0.014 Uiso 1 1 calc R U . . .
C12 C 0.4647(14) 0.8214(10) 0.4313(4) 0.0119(15) Uani 1 1 d . . . . .
H12A H 0.4158 0.9583 0.4251 0.014 Uiso 1 1 calc R U . . .
H12B H 0.3406 0.7863 0.4078 0.014 Uiso 1 1 calc R U . . .
C2 C 0.2128(14) 0.3733(10) 1.0239(4) 0.0100(15) Uani 1 1 d . . . . .
C15 C 0.9272(13) 0.7824(10) 0.2589(4) 0.0105(15) Uani 1 1 d . . . . .
H15A H 1.0546 0.8186 0.2801 0.013 Uiso 1 1 calc R U . . .
H15B H 0.9851 0.6464 0.2598 0.013 Uiso 1 1 calc R U . . .
C1 C 0.4534(15) 0.2331(11) 1.0460(4) 0.0156(16) Uani 1 1 d . . . . .
H1A H 0.5635 0.2132 1.0015 0.023 Uiso 1 1 calc R U . . .
H1B H 0.4259 0.1160 1.0684 0.023 Uiso 1 1 calc R U . . .
H1C H 0.5273 0.2789 1.0823 0.023 Uiso 1 1 calc R U . . .
C17 C 1.1194(15) 0.8296(11) 0.1284(4) 0.0176(17) Uani 1 1 d . . . . .
H17A H 1.0779 0.8824 0.0766 0.026 Uiso 1 1 calc R U . . .
H17B H 1.1900 0.6949 0.1317 0.026 Uiso 1 1 calc R U . . .
H17C H 1.2385 0.8818 0.1441 0.026 Uiso 1 1 calc R U . . .
C14 C 0.6904(14) 0.8360(10) 0.3069(4) 0.0120(15) Uani 1 1 d . . . . .
H14A H 0.5651 0.7985 0.2852 0.014 Uiso 1 1 calc R U . . .
H14B H 0.6318 0.9724 0.3041 0.014 Uiso 1 1 calc R U . . .
C9 C 0.5625(15) 0.6088(10) 0.6348(4) 0.0120(15) Uani 1 1 d . . . . .
H9 H 0.6684 0.5359 0.6729 0.014 Uiso 1 1 calc R U . . .
C4 C 0.0061(14) 0.6440(10) 0.8468(4) 0.0090(15) Uani 1 1 d . . . . .
C7 C 0.1719(14) 0.6962(10) 0.7163(4) 0.0099(15) Uani 1 1 d . . . . .


_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 C4 1.729(7) . ?
S1 C7 1.725(8) . ?
S2 C8 1.734(7) . ?
S2 C11 1.740(7) . ?
N1 C3 1.341(10) . ?
N1 C2 1.338(9) . ?
C3 C2 1.401(10) 2_567 ?
C3 C4 1.475(9) . ?
C8 C9 1.366(11) . ?
C8 C7 1.442(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.526(10) . ?
C13 C14 1.536(10) . ?
C11 C10 1.347(11) . ?
C11 C12 1.506(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.417(10) . ?
C6 C7 1.377(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.513(9) . ?
C16 C17 1.516(10) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(11) . ?
C10 H10 0.9500 . ?
C10 C9 1.428(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C2 C3 1.401(10) 2_567 ?
C2 C1 1.506(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.528(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C9 H9 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
C7 S1 C4 92.2(4) . . ?
C8 S2 C11 92.4(4) . . ?
C2 N1 C3 120.0(6) . . ?
N1 C3 C2 120.6(6) . 2_567 ?
N1 C3 C4 113.6(6) . . ?
C2 C3 C4 125.9(7) 2_567 . ?
C9 C8 S2 110.4(5) . . ?
C9 C8 C7 129.7(7) . . ?
C7 C8 S2 119.9(6) . . ?
H13A C13 H13B 108.2 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C12 C13 C14 109.6(6) . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C10 C11 S2 110.4(5) . . ?
C10 C11 C12 131.8(7) . . ?
C12 C11 S2 117.8(6) . . ?
C5 C6 H6 122.9 . . ?
C7 C6 H6 122.9 . . ?
C7 C6 C5 114.1(7) . . ?
H16A C16 H16B 107.6 . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C15 C16 C17 114.0(6) . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C6 C5 H5 124.2 . . ?
C4 C5 C6 111.6(7) . . ?
C4 C5 H5 124.2 . . ?
C11 C10 H10 123.0 . . ?
C11 C10 C9 114.0(7) . . ?
C9 C10 H10 123.0 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11 C12 C13 114.6(7) . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
N1 C2 C3 119.4(7) . 2_567 ?
N1 C2 C1 115.9(6) . . ?
C3 C2 C1 124.7(6) 2_567 . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C16 C15 C14 111.4(6) . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
C15 C14 C13 115.2(7) . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C8 C9 C10 112.9(7) . . ?
C8 C9 H9 123.5 . . ?
C10 C9 H9 123.5 . . ?
C3 C4 S1 117.2(6) . . ?
C5 C4 S1 111.6(5) . . ?
C5 C4 C3 131.2(7) . . ?
C8 C7 S1 122.7(6) . . ?
C6 C7 S1 110.4(5) . . ?
C6 C7 C8 126.8(7) . . ?

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
S2 C8 C9 C10 -0.4(8) . . . . ?
S2 C8 C7 S1 177.1(4) . . . . ?
S2 C8 C7 C6 -0.9(10) . . . . ?
S2 C11 C10 C9 -1.3(8) . . . . ?
S2 C11 C12 C13 -177.8(5) . . . . ?
N1 C3 C4 S1 -5.5(8) . . . . ?
N1 C3 C4 C5 173.8(7) . . . . ?
C3 N1 C2 C3 0.3(11) . . . 2_567 ?
C3 N1 C2 C1 179.6(6) . . . . ?
C8 S2 C11 C10 0.9(5) . . . . ?
C8 S2 C11 C12 -178.5(5) . . . . ?
C11 S2 C8 C9 -0.3(6) . . . . ?
C11 S2 C8 C7 -179.7(6) . . . . ?
C11 C10 C9 C8 1.1(9) . . . . ?
C6 C5 C4 S1 0.2(8) . . . . ?
C6 C5 C4 C3 -179.1(7) . . . . ?
C16 C15 C14 C13 -178.9(6) . . . . ?
C5 C6 C7 S1 0.8(8) . . . . ?
C5 C6 C7 C8 179.0(7) . . . . ?
C10 C11 C12 C13 2.9(11) . . . . ?
C12 C13 C14 C15 177.9(5) . . . . ?
C12 C11 C10 C9 178.0(7) . . . . ?
C2 N1 C3 C2 -0.3(11) . . . 2_567 ?
C2 N1 C3 C4 -179.7(6) . . . . ?
C2 C3 C4 S1 175.2(5) 2_567 . . . ?
C2 C3 C4 C5 -5.5(12) 2_567 . . . ?
C17 C16 C15 C14 179.4(6) . . . . ?
C14 C13 C12 C11 -179.1(5) . . . . ?
C9 C8 C7 S1 -2.1(11) . . . . ?
C9 C8 C7 C6 179.9(7) . . . . ?
C4 S1 C7 C8 -178.9(6) . . . . ?
C4 S1 C7 C6 -0.6(6) . . . . ?
C7 S1 C4 C3 179.6(5) . . . . ?
C7 S1 C4 C5 0.2(6) . . . . ?
C7 C8 C9 C10 178.9(7) . . . . ?
C7 C6 C5 C4 -0.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.908(3)
2 0.092(3)

####################################################################### 
# 
# 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_dwat45_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2168006'
loop_
_audit_author_name
_audit_author_address
'Arnold L Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2022-04-21 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
_audit_creation_date             2018-02-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 N2 O2 S2'
_chemical_formula_sum            'C32 H36 N2 O2 S2'
_chemical_formula_weight         544.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.4937(15)
_cell_length_b                   4.7436(4)
_cell_length_c                   18.9806(18)
_cell_angle_alpha                90
_cell_angle_beta                 106.926(5)
_cell_angle_gamma                90
_cell_volume                     1420.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2047
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.600
_cell_measurement_theta_min      2.800
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0744 before and 0.0557 after correction. The Ratio of minimum to maximum transmission is 0.7871. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8176
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.351
_diffrn_reflns_theta_min         2.800
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker MicroStar FR-592'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1873
_reflns_number_total             2596
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 v2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0808P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1354
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C3(H3A,H3B), C5(H5A,H5B), C2(H2A,H2B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C9(H9), C8(H8), C13(H13), C16(H16)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.24330(4) 1.10899(15) 0.26745(4) 0.0265(2) Uani 1 1 d . . . . .
O1 O 0.09834(11) 0.5327(4) 0.13703(10) 0.0237(4) Uani 1 1 d . . . . .
N1 N 0.07012(15) 0.0835(5) -0.02201(13) 0.0268(5) Uani 1 1 d . . . . .
C12 C 0.22276(18) 0.6892(6) 0.12822(16) 0.0289(6) Uani 1 1 d . . . . .
H12 H 0.274519 0.790121 0.137201 0.035 Uiso 1 1 calc R . . . .
C9 C 0.09985(17) 0.8957(6) 0.26394(16) 0.0261(6) Uani 1 1 d . . . . .
H9 H 0.049280 0.787117 0.250345 0.031 Uiso 1 1 calc R . . . .
C6 C 0.24109(18) 1.4183(6) 0.39245(16) 0.0291(6) Uani 1 1 d . . . . .
H6A H 0.202344 1.475819 0.421078 0.035 Uiso 1 1 calc R . . . .
H6B H 0.256891 1.589772 0.369772 0.035 Uiso 1 1 calc R . . . .
C8 C 0.12011(17) 1.0883(6) 0.32350(15) 0.0256(6) Uani 1 1 d . . . . .
H8 H 0.084166 1.121521 0.353691 0.031 Uiso 1 1 calc R . . . .
C3 C 0.43673(19) 1.3265(7) 0.56608(17) 0.0342(7) Uani 1 1 d . . . . .
H3A H 0.414809 1.155719 0.584343 0.041 Uiso 1 1 calc R . . . .
H3B H 0.478400 1.264719 0.540812 0.041 Uiso 1 1 calc R . . . .
C7 C 0.19620(17) 1.2223(6) 0.33368(16) 0.0273(6) Uani 1 1 d . . . . .
C5 C 0.32121(18) 1.2882(7) 0.44490(16) 0.0296(6) Uani 1 1 d . . . . .
H5A H 0.306163 1.105766 0.463098 0.035 Uiso 1 1 calc R . . . .
H5B H 0.362242 1.249383 0.417033 0.035 Uiso 1 1 calc R . . . .
C13 C 0.19147(19) 0.4862(7) 0.07297(16) 0.0308(7) Uani 1 1 d . . . . .
H13 H 0.218209 0.423797 0.037695 0.037 Uiso 1 1 calc R . . . .
C2 C 0.4817(2) 1.5090(8) 0.63147(19) 0.0420(8) Uani 1 1 d . . . . .
H2A H 0.440462 1.567787 0.657465 0.050 Uiso 1 1 calc R . . . .
H2B H 0.502977 1.681316 0.613324 0.050 Uiso 1 1 calc R . . . .
C1 C 0.5556(2) 1.3597(9) 0.68576(19) 0.0480(9) Uani 1 1 d . . . . .
H1A H 0.597423 1.304608 0.660710 0.072 Uiso 1 1 calc GR . . . .
H1B H 0.534882 1.191168 0.704903 0.072 Uiso 1 1 calc GR . . . .
H1C H 0.582131 1.487130 0.726601 0.072 Uiso 1 1 calc GR . . . .
C15 C 0.05504(17) 0.1910(6) 0.03834(15) 0.0231(6) Uani 1 1 d . . . . .
C14 C 0.11592(17) 0.3964(6) 0.07953(15) 0.0237(6) Uani 1 1 d . . . . .
C10 C 0.16084(16) 0.8821(5) 0.22779(15) 0.0233(6) Uani 1 1 d . . . . .
C11 C 0.16455(16) 0.7138(6) 0.16664(15) 0.0244(6) Uani 1 1 d . . . . .
C16 C 0.01535(17) -0.1059(6) -0.05960(15) 0.0269(6) Uani 1 1 d . . . . .
H16 H 0.024333 -0.186515 -0.102533 0.032 Uiso 1 1 calc R . . . .
C4 C 0.36372(18) 1.4734(6) 0.51056(17) 0.0314(7) Uani 1 1 d . . . . .
H4A H 0.385160 1.646397 0.492877 0.038 Uiso 1 1 calc R . . . .
H4B H 0.321112 1.530812 0.535285 0.038 Uiso 1 1 calc R . . . .


_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 C7 1.744(3) . ?
S1 C10 1.726(3) . ?
O1 C14 1.370(3) . ?
O1 C11 1.374(3) . ?
N1 C15 1.342(4) . ?
N1 C16 1.326(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.406(4) . ?
C12 C11 1.369(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.416(4) . ?
C9 C10 1.374(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.475(4) . ?
C6 C5 1.534(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.369(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.518(5) . ?
C3 C4 1.519(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.519(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.357(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.522(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C15 C14 1.453(4) . ?
C15 C16 1.395(4) 3 ?
C10 C11 1.425(4) . ?
C16 H16 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

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
C10 S1 C7 92.68(14) . . ?
C14 O1 C11 107.1(2) . . ?
C16 N1 C15 116.8(2) . . ?
C13 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
C11 C12 C13 107.1(3) . . ?
C8 C9 H9 123.5 . . ?
C10 C9 H9 123.5 . . ?
C10 C9 C8 113.1(2) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C7 C6 C5 112.7(2) . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C9 C8 H8 123.0 . . ?
C7 C8 C9 113.9(3) . . ?
C7 C8 H8 123.0 . . ?
H3A C3 H3B 107.7 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 113.9(3) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C6 C7 S1 120.6(2) . . ?
C8 C7 S1 109.7(2) . . ?
C8 C7 C6 129.6(3) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C4 C5 C6 113.9(2) . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C12 C13 H13 126.5 . . ?
C14 C13 C12 107.1(3) . . ?
C14 C13 H13 126.5 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C3 C2 C1 113.1(3) . . ?
H2A C2 H2B 107.8 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C15 C14 116.3(2) . . ?
N1 C15 C16 120.9(3) . 3 ?
C16 C15 C14 122.8(3) 3 . ?
O1 C14 C15 118.1(2) . . ?
C13 C14 O1 109.8(2) . . ?
C13 C14 C15 132.1(3) . . ?
C9 C10 S1 110.6(2) . . ?
C9 C10 C11 130.1(3) . . ?
C11 C10 S1 119.3(2) . . ?
O1 C11 C10 117.8(2) . . ?
C12 C11 O1 109.0(2) . . ?
C12 C11 C10 133.2(3) . . ?
N1 C16 C15 122.3(3) . 3 ?
N1 C16 H16 118.8 . . ?
C15 C16 H16 118.8 3 . ?
C3 C4 C5 112.8(2) . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dwat58_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2168008'
loop_
_audit_author_name
_audit_author_address
'Arnold L Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2022-04-21 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
_audit_creation_date             2020-06-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H40 N2 O2 S2'
_chemical_formula_sum            'C34 H40 N2 O2 S2'
_chemical_formula_weight         572.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.1067(9)
_cell_length_b                   7.1680(8)
_cell_length_c                   20.766(3)
_cell_angle_alpha                80.476(4)
_cell_angle_beta                 86.864(6)
_cell_angle_gamma                86.423(5)
_cell_volume                     747.43(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    671
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0622 before and 0.0337 after correction.
The Ratio of minimum to maximum transmission is 0.9494.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6950
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         1.991
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2675
_reflns_number_total             3063
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3063
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+0.3972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0920
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C4(H4A,H4B), C3(H3A,H3B), C5(H5A,H5B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C9(H9), C8(H8), C13(H13)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.53847(8) -0.05514(6) 0.75603(2) 0.01669(12) Uani 1 1 d . . . . .
O1 O 0.0124(2) 0.02867(15) 0.61733(5) 0.0137(2) Uani 1 1 d . . . . .
N1 N -0.4532(3) -0.18431(18) 0.53108(6) 0.0128(3) Uani 1 1 d . . . . .
C15 C -0.3199(3) -0.0418(2) 0.54593(7) 0.0120(3) Uani 1 1 d . . . . .
C10 C 0.3385(3) 0.0463(2) 0.69343(7) 0.0143(3) Uani 1 1 d . . . . .
C14 C -0.1310(3) -0.1036(2) 0.59618(7) 0.0131(3) Uani 1 1 d . . . . .
C12 C 0.1323(3) -0.2566(2) 0.67226(8) 0.0164(3) Uani 1 1 d . . . . .
H12 H 0.218644 -0.354043 0.701552 0.020 Uiso 1 1 calc R . . . .
C11 C 0.1721(3) -0.0679(2) 0.66399(7) 0.0139(3) Uani 1 1 d . . . . .
C17 C -0.7746(3) -0.3131(2) 0.47255(8) 0.0161(3) Uani 1 1 d . . . . .
H17A H -0.732359 -0.333206 0.427518 0.024 Uiso 1 1 calc GR . . . .
H17B H -0.964447 -0.287864 0.478532 0.024 Uiso 1 1 calc GR . . . .
H17C H -0.719253 -0.426707 0.502873 0.024 Uiso 1 1 calc GR . . . .
C9 C 0.3615(3) 0.2382(2) 0.67995(8) 0.0168(3) Uani 1 1 d . . . . .
H9 H 0.268486 0.319533 0.647008 0.020 Uiso 1 1 calc R . . . .
C16 C -0.6331(3) -0.1468(2) 0.48594(7) 0.0122(3) Uani 1 1 d . . . . .
C8 C 0.5396(3) 0.3023(2) 0.72061(8) 0.0183(4) Uani 1 1 d . . . . .
H8 H 0.578241 0.431594 0.717186 0.022 Uiso 1 1 calc R . . . .
C7 C 0.6500(3) 0.1626(2) 0.76485(8) 0.0161(3) Uani 1 1 d . . . . .
C13 C -0.0630(3) -0.2793(2) 0.62866(8) 0.0161(3) Uani 1 1 d . . . . .
H13 H -0.133083 -0.395042 0.623168 0.019 Uiso 1 1 calc R . . . .
C6 C 0.8404(3) 0.1760(2) 0.81638(8) 0.0192(4) Uani 1 1 d . . . . .
H6A H 1.011369 0.113979 0.804964 0.023 Uiso 1 1 calc R . . . .
H6B H 0.774100 0.106786 0.858789 0.023 Uiso 1 1 calc R . . . .
C4 C 1.0668(4) 0.3966(3) 0.87710(8) 0.0225(4) Uani 1 1 d . . . . .
H4A H 1.241224 0.338307 0.866420 0.027 Uiso 1 1 calc R . . . .
H4B H 0.999165 0.324932 0.918951 0.027 Uiso 1 1 calc R . . . .
C3 C 1.0979(4) 0.6014(3) 0.88555(9) 0.0258(4) Uani 1 1 d . . . . .
H3A H 1.162646 0.673353 0.843455 0.031 Uiso 1 1 calc R . . . .
H3B H 0.923612 0.658936 0.896802 0.031 Uiso 1 1 calc R . . . .
C5 C 0.8815(3) 0.3803(2) 0.82365(8) 0.0213(4) Uani 1 1 d . . . . .
H5A H 0.952844 0.448079 0.781553 0.026 Uiso 1 1 calc R . . . .
H5B H 0.709320 0.443277 0.833491 0.026 Uiso 1 1 calc R . . . .
C1 C 1.3084(5) 0.8231(3) 0.94892(10) 0.0400(6) Uani 1 1 d . . . . .
H1A H 1.372060 0.899614 0.908194 0.060 Uiso 1 1 calc GR . . . .
H1B H 1.432086 0.825413 0.983208 0.060 Uiso 1 1 calc GR . . . .
H1C H 1.135669 0.875080 0.962248 0.060 Uiso 1 1 calc GR . . . .
C2 C 1.2859(4) 0.6196(3) 0.93821(9) 0.0299(4) Uani 1 1 d . . . . .
H2A H 1.462080 0.567185 0.925924 0.036 Uiso 1 1 calc R . . . .
H2B H 1.225505 0.542800 0.979835 0.036 Uiso 1 1 calc R . . . .


_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 C10 1.7325(16) . ?
S1 C7 1.7353(16) . ?
O1 C14 1.3741(18) . ?
O1 C11 1.3702(19) . ?
N1 C15 1.3478(19) . ?
N1 C16 1.332(2) . ?
C15 C14 1.456(2) . ?
C15 C16 1.415(2) 2_456 ?
C10 C11 1.441(2) . ?
C10 C9 1.369(2) . ?
C14 C13 1.360(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.361(2) . ?
C12 C13 1.417(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C16 1.503(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.420(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.359(2) . ?
C7 C6 1.503(2) . ?
C13 H13 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.525(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.526(2) . ?
C4 C5 1.521(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.521(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.523(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

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
C10 S1 C7 92.35(8) . . ?
C11 O1 C14 106.76(12) . . ?
C16 N1 C15 119.43(13) . . ?
N1 C15 C14 113.32(13) . . ?
N1 C15 C16 121.06(14) . 2_456 ?
C16 C15 C14 125.62(14) 2_456 . ?
C11 C10 S1 120.80(12) . . ?
C9 C10 S1 110.73(12) . . ?
C9 C10 C11 128.44(15) . . ?
O1 C14 C15 119.25(13) . . ?
C13 C14 O1 109.71(14) . . ?
C13 C14 C15 131.04(14) . . ?
C11 C12 H12 126.7 . . ?
C11 C12 C13 106.62(14) . . ?
C13 C12 H12 126.7 . . ?
O1 C11 C10 115.73(13) . . ?
C12 C11 O1 109.99(13) . . ?
C12 C11 C10 134.28(15) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
C10 C9 H9 123.7 . . ?
C10 C9 C8 112.58(15) . . ?
C8 C9 H9 123.7 . . ?
N1 C16 C15 119.51(14) . 2_456 ?
N1 C16 C17 116.19(14) . . ?
C15 C16 C17 124.30(14) 2_456 . ?
C9 C8 H8 122.9 . . ?
C7 C8 C9 114.16(15) . . ?
C7 C8 H8 122.9 . . ?
C8 C7 S1 110.16(12) . . ?
C8 C7 C6 129.42(15) . . ?
C6 C7 S1 120.42(12) . . ?
C14 C13 C12 106.92(14) . . ?
C14 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C7 C6 C5 112.54(14) . . ?
H6A C6 H6B 107.8 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C5 C4 C3 112.73(15) . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
C2 C3 C4 113.19(16) . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C4 C5 C6 113.33(15) . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 113.40(18) . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dwat48_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2168007'
loop_
_audit_author_name
_audit_author_address
'Arnold L Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2022-04-21 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
_audit_creation_date             2018-06-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 N2 S4'
_chemical_formula_sum            'C32 H36 N2 S4'
_chemical_formula_weight         576.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   26.416(3)
_cell_length_b                   5.6442(5)
_cell_length_c                   29.724(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.328(3)
_cell_angle_gamma                90
_cell_volume                     4312.5(7)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    5164
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.188
_cell_measurement_theta_min      2.895
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0988 before and 0.0483 after correction. The Ratio of minimum to maximum transmission is 0.9057. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            26925
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.337
_diffrn_reflns_theta_min         1.408
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6067
_reflns_number_total             7833
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+5.5573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1096
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C27(H27A,H27B), C28(H28A,H28B), C5(H5A,H5B), C38(H38A,H38B),
 C37(H37A,H37B), C6(H6A,H6B), C35(H35A,H35B), C29(H29A,H29B), C2(H2A,H2B),
 C36(H36A,H36B), C4(H4A,H4B), C34(H34A,H34B), C3(H3A,H3B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C44(H44), C21(H21), C17(H17), C45(H45), C48(H48), C41(H41),
 C40(H40), C8(H8), C20(H20), C24(H24), C9(H9), C12(H12), C25(H25), C13(H13)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.81182(3) 0.47117(12) 0.33483(2) 0.01498(17) Uani 1 1 d . . . . .
S3 S 0.51351(3) 0.62886(12) 0.32976(2) 0.01569(17) Uani 1 1 d . . . . .
S4 S 0.35497(3) 0.36450(12) 0.27699(3) 0.01700(18) Uani 1 1 d . . . . .
S5 S 0.69699(3) 0.29602(13) 0.43952(3) 0.01656(18) Uani 1 1 d . . . . .
S1 S 0.96868(3) 0.74628(12) 0.39139(3) 0.01697(18) Uani 1 1 d . . . . .
S6 S 0.84948(3) -0.02857(12) 0.49411(2) 0.01479(17) Uani 1 1 d . . . . .
N2 N 0.62619(9) 0.7028(4) 0.34434(8) 0.0155(5) Uani 1 1 d . . . . .
N1 N 0.69824(9) 0.4066(4) 0.31583(8) 0.0156(5) Uani 1 1 d . . . . .
N3 N 0.96147(9) -0.1312(4) 0.51443(8) 0.0149(5) Uani 1 1 d . . . . .
C19 C 0.55676(11) 0.4295(5) 0.31505(9) 0.0138(6) Uani 1 1 d . . . . .
C47 C 0.95066(11) 0.0776(5) 0.49203(9) 0.0138(6) Uani 1 1 d . . . . .
C18 C 0.61170(11) 0.4933(5) 0.32302(9) 0.0139(6) Uani 1 1 d . . . . .
C15 C 0.71271(11) 0.6159(5) 0.33711(9) 0.0141(6) Uani 1 1 d . . . . .
C39 C 0.64888(11) 0.1042(5) 0.44846(10) 0.0156(6) Uani 1 1 d . . . . .
C7 C 1.01437(11) 0.5422(5) 0.38205(10) 0.0157(6) Uani 1 1 d . . . . .
C16 C 0.67586(11) 0.7601(5) 0.35124(9) 0.0160(6) Uani 1 1 d . . . . .
H16 H 0.6872 0.9053 0.3664 0.019 Uiso 1 1 calc R . . . .
C14 C 0.76776(11) 0.6770(5) 0.34665(9) 0.0132(6) Uani 1 1 d . . . . .
C30 C 0.14179(11) 0.1323(5) 0.27919(10) 0.0186(7) Uani 1 1 d . . . . .
H30A H 0.1525 0.1087 0.3131 0.022 Uiso 1 1 calc R . . . .
H30B H 0.1532 -0.0082 0.2642 0.022 Uiso 1 1 calc R . . . .
C44 C 0.82095(11) 0.3708(5) 0.45565(9) 0.0154(6) Uani 1 1 d . . . . .
H44 H 0.8002 0.5011 0.4420 0.018 Uiso 1 1 calc R . . . .
C21 C 0.47772(12) 0.2370(5) 0.29133(9) 0.0162(7) Uani 1 1 d . . . . .
H21 H 0.4549 0.1121 0.2784 0.019 Uiso 1 1 calc R . . . .
C46 C 0.89695(11) 0.1579(5) 0.48206(9) 0.0132(6) Uani 1 1 d . . . . .
C17 C 0.64822(11) 0.3513(5) 0.30888(10) 0.0167(6) Uani 1 1 d . . . . .
H17 H 0.6367 0.2070 0.2934 0.020 Uiso 1 1 calc R . . . .
C45 C 0.87541(11) 0.3644(5) 0.46227(9) 0.0150(6) Uani 1 1 d . . . . .
H45 H 0.8952 0.4904 0.4539 0.018 Uiso 1 1 calc R . . . .
C48 C 1.01038(11) -0.2044(5) 0.52215(9) 0.0145(6) Uani 1 1 d . . . . .
H48 H 1.0193 -0.3499 0.5381 0.017 Uiso 1 1 calc R . . . .
C41 C 0.72603(12) -0.0910(5) 0.48184(10) 0.0176(7) Uani 1 1 d . . . . .
H41 H 0.7467 -0.2170 0.4975 0.021 Uiso 1 1 calc R . . . .
C27 C 0.25457(11) 0.5596(5) 0.26786(10) 0.0201(7) Uani 1 1 d . . . . .
H27A H 0.2479 0.5592 0.2337 0.024 Uiso 1 1 calc R . . . .
H27B H 0.2377 0.7026 0.2770 0.024 Uiso 1 1 calc R . . . .
C40 C 0.67093(12) -0.0915(5) 0.47167(10) 0.0190(7) Uani 1 1 d . . . . .
H40 H 0.6512 -0.2171 0.4803 0.023 Uiso 1 1 calc R . . . .
C28 C 0.22848(11) 0.3409(5) 0.28303(10) 0.0185(7) Uani 1 1 d . . . . .
H28A H 0.2417 0.1970 0.2705 0.022 Uiso 1 1 calc R . . . .
H28B H 0.2379 0.3300 0.3172 0.022 Uiso 1 1 calc R . . . .
C26 C 0.31203(11) 0.5794(5) 0.28705(10) 0.0169(7) Uani 1 1 d . . . . .
C43 C 0.80074(11) 0.1709(5) 0.47083(9) 0.0137(6) Uani 1 1 d . . . . .
C8 C 0.99022(12) 0.3545(5) 0.35749(10) 0.0169(7) Uani 1 1 d . . . . .
H8 H 1.0085 0.2237 0.3488 0.020 Uiso 1 1 calc R . . . .
C20 C 0.53190(11) 0.2290(5) 0.29544(9) 0.0149(6) Uani 1 1 d . . . . .
H20 H 0.5493 0.0984 0.2856 0.018 Uiso 1 1 calc R . . . .
C24 C 0.39316(12) 0.7320(5) 0.32257(10) 0.0195(7) Uani 1 1 d . . . . .
H24 H 0.4166 0.8450 0.3396 0.023 Uiso 1 1 calc R . . . .
C42 C 0.74651(11) 0.1081(5) 0.46699(9) 0.0150(6) Uani 1 1 d . . . . .
C9 C 0.93499(11) 0.3719(5) 0.34596(10) 0.0170(7) Uani 1 1 d . . . . .
H9 H 0.9129 0.2543 0.3289 0.020 Uiso 1 1 calc R . . . .
C5 C 1.10688(11) 0.4056(5) 0.38852(11) 0.0235(7) Uani 1 1 d . . . . .
H5A H 1.1018 0.4114 0.3545 0.028 Uiso 1 1 calc R . . . .
H5B H 1.0970 0.2450 0.3968 0.028 Uiso 1 1 calc R . . . .
C38 C 0.59253(11) 0.1626(5) 0.42939(10) 0.0186(7) Uani 1 1 d . . . . .
H38A H 0.5854 0.1627 0.3952 0.022 Uiso 1 1 calc R . . . .
H38B H 0.5856 0.3243 0.4394 0.022 Uiso 1 1 calc R . . . .
C37 C 0.55572(12) -0.0086(5) 0.44455(11) 0.0214(7) Uani 1 1 d . . . . .
H37A H 0.5621 -0.0048 0.4787 0.026 Uiso 1 1 calc R . . . .
H37B H 0.5634 -0.1709 0.4354 0.026 Uiso 1 1 calc R . . . .
C10 C 0.91700(11) 0.5745(5) 0.36187(9) 0.0127(6) Uani 1 1 d . . . . .
C12 C 0.84703(12) 0.8637(5) 0.37320(9) 0.0163(6) Uani 1 1 d . . . . .
H12 H 0.8698 0.9879 0.3867 0.020 Uiso 1 1 calc R . . . .
C6 C 1.07105(11) 0.5847(5) 0.40305(10) 0.0200(7) Uani 1 1 d . . . . .
H6A H 1.0767 0.5811 0.4371 0.024 Uiso 1 1 calc R . . . .
H6B H 1.0805 0.7450 0.3942 0.024 Uiso 1 1 calc R . . . .
C35 C 0.47712(12) 0.2671(5) 0.44250(10) 0.0208(7) Uani 1 1 d . . . . .
H35A H 0.4924 0.4088 0.4311 0.025 Uiso 1 1 calc R . . . .
H35B H 0.4879 0.2673 0.4767 0.025 Uiso 1 1 calc R . . . .
C11 C 0.86410(11) 0.6547(5) 0.35836(9) 0.0143(6) Uani 1 1 d . . . . .
C29 C 0.16941(11) 0.3496(5) 0.26647(10) 0.0176(7) Uani 1 1 d . . . . .
H29A H 0.1564 0.4914 0.2799 0.021 Uiso 1 1 calc R . . . .
H29B H 0.1604 0.3677 0.2324 0.021 Uiso 1 1 calc R . . . .
C2 C 1.24641(11) 0.6843(5) 0.41236(10) 0.0213(7) Uani 1 1 d . . . . .
H2A H 1.2562 0.6596 0.4462 0.026 Uiso 1 1 calc R . . . .
H2B H 1.2617 0.5533 0.3977 0.026 Uiso 1 1 calc R . . . .
C22 C 0.46118(11) 0.4428(5) 0.30789(9) 0.0140(6) Uani 1 1 d . . . . .
C25 C 0.33858(12) 0.7609(5) 0.31196(10) 0.0195(7) Uani 1 1 d . . . . .
H25 H 0.3219 0.8951 0.3214 0.023 Uiso 1 1 calc R . . . .
C36 C 0.49833(11) 0.0454(5) 0.42408(11) 0.0209(7) Uani 1 1 d . . . . .
H36A H 0.4932 0.0615 0.3902 0.025 Uiso 1 1 calc R . . . .
H36B H 0.4775 -0.0921 0.4299 0.025 Uiso 1 1 calc R . . . .
C13 C 0.79256(12) 0.8767(5) 0.36654(9) 0.0166(7) Uani 1 1 d . . . . .
H13 H 0.7749 1.0102 0.3750 0.020 Uiso 1 1 calc R . . . .
C23 C 0.40897(11) 0.5263(5) 0.30601(10) 0.0161(6) Uani 1 1 d . . . . .
C4 C 1.16461(12) 0.4461(5) 0.41071(11) 0.0233(7) Uani 1 1 d . . . . .
H4A H 1.1692 0.4477 0.4447 0.028 Uiso 1 1 calc R . . . .
H4B H 1.1847 0.3104 0.4029 0.028 Uiso 1 1 calc R . . . .
C34 C 0.41776(11) 0.2821(6) 0.42765(11) 0.0217(7) Uani 1 1 d . . . . .
H34A H 0.4072 0.2850 0.3935 0.026 Uiso 1 1 calc R . . . .
H34B H 0.4026 0.1381 0.4384 0.026 Uiso 1 1 calc R . . . .
C32 C 0.05580(13) -0.0723(6) 0.27764(12) 0.0307(8) Uani 1 1 d . . . . .
H32A H 0.0656 -0.2095 0.2613 0.046 Uiso 1 1 calc GR . . . .
H32B H 0.0180 -0.0505 0.2687 0.046 Uiso 1 1 calc GR . . . .
H32C H 0.0665 -0.0988 0.3111 0.046 Uiso 1 1 calc GR . . . .
C3 C 1.18739(11) 0.6734(5) 0.39623(10) 0.0211(7) Uani 1 1 d . . . . .
H3A H 1.1721 0.8104 0.4091 0.025 Uiso 1 1 calc R . . . .
H3B H 1.1776 0.6864 0.3621 0.025 Uiso 1 1 calc R . . . .
C31 C 0.08253(11) 0.1475(5) 0.26504(10) 0.0213(7) Uani 1 1 d . . . . .
H31A H 0.0709 0.2867 0.2803 0.026 Uiso 1 1 calc R . . . .
H31B H 0.0717 0.1724 0.2312 0.026 Uiso 1 1 calc R . . . .
C33 C 0.39554(13) 0.4992(6) 0.44655(13) 0.0322(8) Uani 1 1 d . . . . .
H33A H 0.4078 0.6427 0.4338 0.048 Uiso 1 1 calc GR . . . .
H33B H 0.4070 0.5012 0.4803 0.048 Uiso 1 1 calc GR . . . .
H33C H 0.3575 0.4935 0.4376 0.048 Uiso 1 1 calc GR . . . .
C1 C 1.26948(13) 0.9168(6) 0.40103(12) 0.0288(8) Uani 1 1 d . . . . .
H1A H 1.2585 0.9469 0.3677 0.043 Uiso 1 1 calc GR . . . .
H1B H 1.3075 0.9078 0.4101 0.043 Uiso 1 1 calc GR . . . .
H1C H 1.2574 1.0458 0.4180 0.043 Uiso 1 1 calc GR . . . .


_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
S2 C14 1.737(3) . ?
S2 C11 1.739(3) . ?
S3 C19 1.730(3) . ?
S3 C22 1.738(3) . ?
S4 C26 1.733(3) . ?
S4 C23 1.745(3) . ?
S5 C39 1.736(3) . ?
S5 C42 1.735(3) . ?
S1 C7 1.736(3) . ?
S1 C10 1.738(3) . ?
S6 C46 1.737(3) . ?
S6 C43 1.730(3) . ?
N2 C18 1.355(3) . ?
N2 C16 1.321(4) . ?
N1 C15 1.353(4) . ?
N1 C17 1.327(4) . ?
N3 C47 1.351(3) . ?
N3 C48 1.325(4) . ?
C19 C18 1.461(4) . ?
C19 C20 1.369(4) . ?
C47 C46 1.454(4) . ?
C47 C48 1.396(4) 3_756 ?
C18 C17 1.392(4) . ?
C15 C16 1.405(4) . ?
C15 C14 1.457(4) . ?
C39 C40 1.360(4) . ?
C39 C38 1.503(4) . ?
C7 C8 1.359(4) . ?
C7 C6 1.503(4) . ?
C14 C13 1.368(4) . ?
C30 C29 1.519(4) . ?
C30 C31 1.527(4) . ?
C44 C45 1.407(4) . ?
C44 C43 1.369(4) . ?
C21 C20 1.409(4) . ?
C21 C22 1.372(4) . ?
C46 C45 1.369(4) . ?
C48 C47 1.396(4) 3_756 ?
C41 C40 1.417(4) . ?
C41 C42 1.364(4) . ?
C27 C28 1.531(4) . ?
C27 C26 1.498(4) . ?
C28 C29 1.525(4) . ?
C26 C25 1.360(4) . ?
C43 C42 1.455(4) . ?
C8 C9 1.423(4) . ?
C24 C25 1.412(4) . ?
C24 C23 1.364(4) . ?
C9 C10 1.364(4) . ?
C5 C6 1.514(4) . ?
C5 C4 1.533(4) . ?
C38 C37 1.511(4) . ?
C37 C36 1.528(4) . ?
C10 C11 1.449(4) . ?
C12 C11 1.372(4) . ?
C12 C13 1.409(4) . ?
C35 C36 1.524(4) . ?
C35 C34 1.530(4) . ?
C2 C3 1.523(4) . ?
C2 C1 1.517(4) . ?
C22 C23 1.446(4) . ?
C4 C3 1.520(4) . ?
C34 C33 1.521(4) . ?
C32 C31 1.517(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 S2 C11 91.58(14) . . ?
C19 S3 C22 91.56(14) . . ?
C26 S4 C23 92.37(14) . . ?
C42 S5 C39 92.61(14) . . ?
C7 S1 C10 92.48(14) . . ?
C43 S6 C46 91.67(14) . . ?
C16 N2 C18 116.7(2) . . ?
C17 N1 C15 116.3(2) . . ?
C48 N3 C47 116.4(2) . . ?
C18 C19 S3 119.2(2) . . ?
C20 C19 S3 111.4(2) . . ?
C20 C19 C18 129.3(3) . . ?
N3 C47 C46 117.3(2) . . ?
N3 C47 C48 120.6(3) . 3_756 ?
C48 C47 C46 122.1(3) 3_756 . ?
N2 C18 C19 117.0(2) . . ?
N2 C18 C17 120.2(3) . . ?
C17 C18 C19 122.8(3) . . ?
N1 C15 C16 120.3(3) . . ?
N1 C15 C14 117.3(2) . . ?
C16 C15 C14 122.2(3) . . ?
C40 C39 S5 110.0(2) . . ?
C40 C39 C38 129.9(3) . . ?
C38 C39 S5 120.1(2) . . ?
C8 C7 S1 110.2(2) . . ?
C8 C7 C6 130.3(3) . . ?
C6 C7 S1 119.4(2) . . ?
N2 C16 C15 122.9(3) . . ?
C15 C14 S2 119.2(2) . . ?
C13 C14 S2 111.2(2) . . ?
C13 C14 C15 129.5(3) . . ?
C29 C30 C31 114.0(2) . . ?
C43 C44 C45 113.4(3) . . ?
C22 C21 C20 113.4(3) . . ?
C47 C46 S6 119.1(2) . . ?
C45 C46 S6 110.9(2) . . ?
C45 C46 C47 130.0(3) . . ?
N1 C17 C18 123.5(3) . . ?
C46 C45 C44 113.1(3) . . ?
N3 C48 C47 123.0(3) . 3_756 ?
C42 C41 C40 113.4(3) . . ?
C26 C27 C28 115.7(2) . . ?
C39 C40 C41 113.9(3) . . ?
C29 C28 C27 112.1(2) . . ?
C27 C26 S4 121.9(2) . . ?
C25 C26 S4 110.2(2) . . ?
C25 C26 C27 127.9(3) . . ?
C44 C43 S6 110.9(2) . . ?
C44 C43 C42 128.8(3) . . ?
C42 C43 S6 120.1(2) . . ?
C7 C8 C9 113.8(3) . . ?
C19 C20 C21 112.9(3) . . ?
C23 C24 C25 113.6(3) . . ?
C41 C42 S5 110.1(2) . . ?
C41 C42 C43 129.2(3) . . ?
C43 C42 S5 120.7(2) . . ?
C10 C9 C8 113.2(3) . . ?
C6 C5 C4 113.8(3) . . ?
C39 C38 C37 113.4(2) . . ?
C38 C37 C36 113.7(2) . . ?
C9 C10 S1 110.3(2) . . ?
C9 C10 C11 130.1(3) . . ?
C11 C10 S1 119.6(2) . . ?
C11 C12 C13 113.6(3) . . ?
C7 C6 C5 113.8(2) . . ?
C36 C35 C34 112.3(3) . . ?
C10 C11 S2 120.4(2) . . ?
C12 C11 S2 110.6(2) . . ?
C12 C11 C10 128.9(3) . . ?
C30 C29 C28 114.1(2) . . ?
C1 C2 C3 113.6(3) . . ?
C21 C22 S3 110.7(2) . . ?
C21 C22 C23 129.9(3) . . ?
C23 C22 S3 119.1(2) . . ?
C26 C25 C24 114.0(3) . . ?
C35 C36 C37 115.7(3) . . ?
C14 C13 C12 112.9(3) . . ?
C24 C23 S4 109.9(2) . . ?
C24 C23 C22 129.2(3) . . ?
C22 C23 S4 120.8(2) . . ?
C3 C4 C5 115.1(3) . . ?
C33 C34 C35 113.3(3) . . ?
C4 C3 C2 112.8(2) . . ?
C32 C31 C30 113.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
