# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_cu_dwj250_0m_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 1884074'
_audit_update_record             
;
2018-12-09 deposited with the CCDC.	2019-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H42 Cl2 S4'
_chemical_formula_weight         781.92

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.152(4)
_cell_length_b                   5.5339(12)
_cell_length_c                   22.599(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.429(15)
_cell_angle_gamma                90
_cell_volume                     1927.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    410
_cell_measurement_theta_min      5.74
_cell_measurement_theta_max      27.60

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.781
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5458
_exptl_absorpt_correction_T_max  0.7498
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10516
_diffrn_reflns_av_unetI/netI     0.1639
_diffrn_reflns_av_R_equivalents  0.1651
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.984
_diffrn_reflns_theta_max         49.781
_diffrn_reflns_theta_full        49.781
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1960
_reflns_number_gt                908
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0760P)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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1960
_refine_ls_number_parameters     217
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.1667
_refine_ls_R_factor_gt           0.0864
_refine_ls_wR_factor_ref         0.2086
_refine_ls_wR_factor_gt          0.1787
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.000
_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 0.95380(17) 0.1338(5) 0.56431(13) 0.0726(10) Uani 1 1 d . U . . .
S2 S 0.32851(16) 0.1995(5) 0.74450(13) 0.0688(10) Uani 1 1 d . U . . .
C1 C 0.9273(6) 0.4054(17) 0.5992(5) 0.070(3) Uani 1 1 d . U . . .
H1A H 0.9773 0.4470 0.6354 0.084 Uiso 1 1 calc R U . . .
H1B H 0.9199 0.5388 0.5688 0.084 Uiso 1 1 calc R U . . .
C2 C 0.8448(6) 0.3940(19) 0.6209(5) 0.059(3) Uani 1 1 d . U . . .
C3 C 0.8284(7) 0.217(2) 0.6550(5) 0.081(4) Uani 1 1 d . U . . .
H3A H 0.8677 0.0858 0.6661 0.098 Uiso 1 1 calc R U . . .
C4 C 0.7560(7) 0.219(2) 0.6747(5) 0.083(3) Uani 1 1 d . U . . .
H4A H 0.7472 0.0890 0.6995 0.100 Uiso 1 1 calc R U . . .
C5 C 0.6953(6) 0.4025(18) 0.6601(5) 0.059(3) Uani 1 1 d . U . . .
C6 C 0.7110(8) 0.576(2) 0.6221(6) 0.112(5) Uani 1 1 d . U . . .
H6A H 0.6697 0.7009 0.6069 0.135 Uiso 1 1 calc R U . . .
C7 C 0.7886(9) 0.572(2) 0.6052(7) 0.135(6) Uani 1 1 d . U . . .
H7A H 0.8005 0.7025 0.5816 0.161 Uiso 1 1 calc R U . . .
C8 C 0.6165(6) 0.4079(18) 0.6820(5) 0.056(2) Uani 1 1 d . U . . .
C9 C 0.5993(7) 0.2318(19) 0.7202(5) 0.071(3) Uani 1 1 d . U . . .
H9A H 0.6383 0.1002 0.7333 0.086 Uiso 1 1 calc R U . . .
C10 C 0.5276(6) 0.245(2) 0.7392(5) 0.081(3) Uani 1 1 d . U . . .
H10A H 0.5152 0.1138 0.7623 0.098 Uiso 1 1 calc R U . . .
C11 C 0.4715(6) 0.4394(19) 0.7265(5) 0.065(3) Uani 1 1 d . U . . .
C12 C 0.4901(7) 0.610(2) 0.6878(6) 0.105(4) Uani 1 1 d . U . . .
H12A H 0.4516 0.7425 0.6750 0.126 Uiso 1 1 calc R U . . .
C13 C 0.5609(7) 0.598(2) 0.6671(6) 0.097(4) Uani 1 1 d . U . . .
H13A H 0.5715 0.7238 0.6417 0.117 Uiso 1 1 calc R U . . .
C14 C 0.3945(6) 0.4667(18) 0.7510(5) 0.074(3) Uani 1 1 d . U . . .
H14A H 0.3575 0.5998 0.7282 0.089 Uiso 1 1 calc R U . . .
H14B H 0.4159 0.5141 0.7952 0.089 Uiso 1 1 calc R U . . .
C15 C 0.2978(6) 0.1389(18) 0.6632(4) 0.067(3) Uani 1 1 d . U . . .
H15A H 0.3502 0.0873 0.6525 0.080 Uiso 1 1 calc R U . . .
H15B H 0.2569 0.0009 0.6546 0.080 Uiso 1 1 calc R U . . .
C16 C 0.2571(6) 0.340(2) 0.6215(5) 0.068(3) Uani 1 1 d . U . . .
C17 C 0.1758(6) 0.4271(18) 0.6170(4) 0.061(3) Uani 1 1 d . U . . .
H17A H 0.1436 0.3573 0.6416 0.074 Uiso 1 1 calc R U . . .
C18 C 0.1402(6) 0.6143(18) 0.5773(4) 0.061(3) Uani 1 1 d . U . . .
H18A H 0.0843 0.6726 0.5758 0.074 Uiso 1 1 calc R U . . .
C19 C 0.1821(6) 0.717(2) 0.5406(5) 0.068(3) Uani 1 1 d . U . . .
C20 C 0.2638(7) 0.631(2) 0.5430(6) 0.097(4) Uani 1 1 d . U . . .
H20A H 0.2942 0.7004 0.5172 0.117 Uiso 1 1 calc R U . . .
C21 C 0.3009(8) 0.445(2) 0.5829(6) 0.102(4) Uani 1 1 d . U . . .
H21A H 0.3569 0.3882 0.5843 0.122 Uiso 1 1 calc R U . . .
C22 C 0.1465(6) 0.9266(19) 0.4981(5) 0.072(3) Uani 1 1 d . U . . .
H22A H 0.1914 0.9800 0.4792 0.086 Uiso 1 1 calc R U . . .
H22B H 0.1358 1.0623 0.5234 0.086 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. 
;


# SQUEEZE RESULTS (Version = 150216) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.056 0.000 117 44 ' '
2 0.500 -0.030 0.500 117 44 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
; 
Solvent molecule CH2Cl2, 42 electrons, is highly disordered 
around an inversion center and was treated by SQUEEZE. 
;



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 C1 1.807(9) . ?
S1 C22 1.832(9) 3_666 ?
S2 C15 1.785(10) . ?
S2 C14 1.803(10) . ?
C1 C2 1.553(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.314(13) . ?
C2 C3 1.319(12) . ?
C3 C4 1.371(13) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(12) . ?
C4 H4A 0.9500 . ?
C5 C6 1.362(13) . ?
C5 C8 1.497(13) . ?
C6 C7 1.417(15) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.358(12) . ?
C8 C9 1.385(12) . ?
C9 C10 1.351(13) . ?
C9 H9A 0.9500 . ?
C10 C11 1.381(12) . ?
C10 H10A 0.9500 . ?
C11 C12 1.379(13) . ?
C11 C14 1.513(13) . ?
C12 C13 1.361(14) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.478(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.374(12) . ?
C16 C21 1.405(14) . ?
C17 C18 1.378(12) . ?
C17 H17A 0.9500 . ?
C18 C19 1.344(12) . ?
C18 H18A 0.9500 . ?
C19 C20 1.387(13) . ?
C19 C22 1.506(13) . ?
C20 C21 1.379(14) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 S1 1.832(9) 3_666 ?
C22 H22A 0.9900 . ?
C22 H22B 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
C1 S1 C22 102.5(5) . 3_666 ?
C15 S2 C14 102.3(5) . . ?
C2 C1 S1 116.2(7) . . ?
C2 C1 H1A 108.2 . . ?
S1 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
S1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
C7 C2 C3 118.0(11) . . ?
C7 C2 C1 118.2(10) . . ?
C3 C2 C1 123.8(10) . . ?
C2 C3 C4 121.6(10) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C3 C4 C5 122.9(10) . . ?
C3 C4 H4A 118.6 . . ?
C5 C4 H4A 118.6 . . ?
C6 C5 C4 114.5(11) . . ?
C6 C5 C8 122.1(10) . . ?
C4 C5 C8 123.3(10) . . ?
C5 C6 C7 120.4(11) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C2 C7 C6 122.3(12) . . ?
C2 C7 H7A 118.9 . . ?
C6 C7 H7A 118.9 . . ?
C13 C8 C9 117.2(10) . . ?
C13 C8 C5 119.9(10) . . ?
C9 C8 C5 122.8(10) . . ?
C10 C9 C8 120.8(10) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 123.2(11) . . ?
C9 C10 H10A 118.4 . . ?
C11 C10 H10A 118.4 . . ?
C12 C11 C10 114.3(10) . . ?
C12 C11 C14 121.5(10) . . ?
C10 C11 C14 124.2(11) . . ?
C13 C12 C11 123.3(11) . . ?
C13 C12 H12A 118.3 . . ?
C11 C12 H12A 118.3 . . ?
C12 C13 C8 121.0(11) . . ?
C12 C13 H13A 119.5 . . ?
C8 C13 H13A 119.5 . . ?
C11 C14 S2 114.8(7) . . ?
C11 C14 H14A 108.6 . . ?
S2 C14 H14A 108.6 . . ?
C11 C14 H14B 108.6 . . ?
S2 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 S2 116.6(7) . . ?
C16 C15 H15A 108.1 . . ?
S2 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
S2 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C17 C16 C21 117.0(11) . . ?
C17 C16 C15 123.1(10) . . ?
C21 C16 C15 119.9(10) . . ?
C16 C17 C18 121.1(11) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C19 C18 C17 122.0(10) . . ?
C19 C18 H18A 119.0 . . ?
C17 C18 H18A 119.0 . . ?
C18 C19 C20 118.7(11) . . ?
C18 C19 C22 123.5(10) . . ?
C20 C19 C22 117.8(10) . . ?
C19 C20 C21 120.2(11) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C20 C21 C16 121.0(11) . . ?
C20 C21 H21A 119.5 . . ?
C16 C21 H21A 119.5 . . ?
C19 C22 S1 115.5(7) . 3_666 ?
C19 C22 H22A 108.4 . . ?
S1 C22 H22A 108.4 3_666 . ?
C19 C22 H22B 108.4 . . ?
S1 C22 H22B 108.4 3_666 . ?
H22A C22 H22B 107.5 . . ?

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
C22 S1 C1 C2 54.8(8) 3_666 . . . ?
S1 C1 C2 C7 -132.3(11) . . . . ?
S1 C1 C2 C3 48.7(13) . . . . ?
C7 C2 C3 C4 -1.2(18) . . . . ?
C1 C2 C3 C4 177.8(9) . . . . ?
C2 C3 C4 C5 0.6(18) . . . . ?
C3 C4 C5 C6 2.8(17) . . . . ?
C3 C4 C5 C8 -179.3(10) . . . . ?
C4 C5 C6 C7 -5.5(18) . . . . ?
C8 C5 C6 C7 176.5(11) . . . . ?
C3 C2 C7 C6 -2(2) . . . . ?
C1 C2 C7 C6 179.2(12) . . . . ?
C5 C6 C7 C2 5(2) . . . . ?
C6 C5 C8 C13 -3.9(16) . . . . ?
C4 C5 C8 C13 178.3(11) . . . . ?
C6 C5 C8 C9 179.5(11) . . . . ?
C4 C5 C8 C9 1.7(16) . . . . ?
C13 C8 C9 C10 3.0(16) . . . . ?
C5 C8 C9 C10 179.6(9) . . . . ?
C8 C9 C10 C11 -5.4(17) . . . . ?
C9 C10 C11 C12 5.8(16) . . . . ?
C9 C10 C11 C14 -175.4(10) . . . . ?
C10 C11 C12 C13 -4.3(18) . . . . ?
C14 C11 C12 C13 176.9(11) . . . . ?
C11 C12 C13 C8 2(2) . . . . ?
C9 C8 C13 C12 -1.5(17) . . . . ?
C5 C8 C13 C12 -178.2(11) . . . . ?
C12 C11 C14 S2 132.8(10) . . . . ?
C10 C11 C14 S2 -45.8(13) . . . . ?
C15 S2 C14 C11 -57.3(8) . . . . ?
C14 S2 C15 C16 -53.4(9) . . . . ?
S2 C15 C16 C17 -69.0(11) . . . . ?
S2 C15 C16 C21 112.9(10) . . . . ?
C21 C16 C17 C18 -1.6(15) . . . . ?
C15 C16 C17 C18 -179.8(9) . . . . ?
C16 C17 C18 C19 1.2(15) . . . . ?
C17 C18 C19 C20 -0.1(16) . . . . ?
C17 C18 C19 C22 -178.1(9) . . . . ?
C18 C19 C20 C21 -0.6(18) . . . . ?
C22 C19 C20 C21 177.5(10) . . . . ?
C19 C20 C21 C16 0.1(19) . . . . ?
C17 C16 C21 C20 0.9(17) . . . . ?
C15 C16 C21 C20 179.2(10) . . . . ?
C18 C19 C22 S1 -63.7(13) . . . 3_666 ?
C20 C19 C22 S1 118.3(10) . . . 3_666 ?


_refine_diff_density_max         0.262
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_cu_dwjrr244_0m
_database_code_depnum_ccdc_archive 'CCDC 1884076'
_audit_update_record             
;
2018-12-09 deposited with the CCDC.	2019-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H32 S3'
_chemical_formula_weight         560.79

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   5.9598(3)
_cell_length_b                   12.9349(7)
_cell_length_c                   37.287(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2874.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1515
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      64.02

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.528
_shelx_estimated_absorpt_T_min   0.659
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6205
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12589
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.370
_diffrn_reflns_theta_max         66.572
_diffrn_reflns_theta_full        66.572
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             4927
_reflns_number_gt                3846
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.681
_reflns_Friedel_fraction_max     0.946
_reflns_Friedel_fraction_full    0.946

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0695P)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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1252 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4927
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1335
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.000
_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 0.3336(3) 0.33847(14) 0.25272(4) 0.0541(4) Uani 1 1 d . . . . .
S2 S 0.1333(2) 0.67567(11) 0.11392(4) 0.0406(3) Uani 1 1 d . . . . .
S3 S 0.9601(2) -0.11970(12) -0.00366(4) 0.0406(3) Uani 1 1 d . . . . .
C1 C 0.1215(11) 0.4294(5) 0.26745(15) 0.0507(15) Uani 1 1 d . . . . .
H1A H -0.0221 0.3923 0.2709 0.061 Uiso 1 1 calc R U . . .
H1B H 0.1666 0.4589 0.2909 0.061 Uiso 1 1 calc R U . . .
C2 C 0.0872(10) 0.5161(5) 0.24095(14) 0.0443(14) Uani 1 1 d . . . . .
C3 C -0.0938(9) 0.5151(5) 0.21749(15) 0.0471(14) Uani 1 1 d . . . . .
H3A H -0.2073 0.4640 0.2198 0.057 Uiso 1 1 calc R U . . .
C4 C -0.1083(10) 0.5891(5) 0.19068(15) 0.0464(14) Uani 1 1 d . . . . .
H4A H -0.2308 0.5868 0.1744 0.056 Uiso 1 1 calc R U . . .
C5 C 0.0508(9) 0.6659(5) 0.18704(15) 0.0419(13) Uani 1 1 d . . . . .
C6 C 0.2260(10) 0.6680(5) 0.21172(14) 0.0465(14) Uani 1 1 d . . . . .
H6A H 0.3352 0.7214 0.2103 0.056 Uiso 1 1 calc R U . . .
C7 C 0.2441(10) 0.5939(5) 0.23827(15) 0.0488(16) Uani 1 1 d . . . . .
H7A H 0.3654 0.5967 0.2548 0.059 Uiso 1 1 calc R U . . .
C8 C 0.0504(11) 0.7385(5) 0.15571(15) 0.0457(14) Uani 1 1 d . . . . .
H8A H 0.1546 0.7963 0.1607 0.055 Uiso 1 1 calc R U . . .
H8B H -0.1020 0.7679 0.1528 0.055 Uiso 1 1 calc R U . . .
C9 C 0.3933(9) 0.6136(4) 0.12719(15) 0.0414(13) Uani 1 1 d . . . . .
H9A H 0.5197 0.6619 0.1231 0.050 Uiso 1 1 calc R U . . .
H9B H 0.3875 0.5976 0.1531 0.050 Uiso 1 1 calc R U . . .
C10 C 0.4350(9) 0.5146(4) 0.10638(13) 0.0355(12) Uani 1 1 d . . . . .
C11 C 0.2868(10) 0.4323(5) 0.10739(16) 0.0444(14) Uani 1 1 d . . . . .
H11A H 0.1505 0.4392 0.1204 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3316(10) 0.3413(5) 0.09013(15) 0.0452(14) Uani 1 1 d . . . . .
H12A H 0.2269 0.2861 0.0918 0.054 Uiso 1 1 calc R U . . .
C13 C 0.5271(8) 0.3277(5) 0.07021(14) 0.0371(12) Uani 1 1 d . . . . .
C14 C 0.6734(9) 0.4108(5) 0.06862(17) 0.0493(15) Uani 1 1 d . . . . .
H14A H 0.8081 0.4046 0.0551 0.059 Uiso 1 1 calc R U . . .
C15 C 0.6273(10) 0.5029(5) 0.08629(16) 0.0487(14) Uani 1 1 d . . . . .
H15A H 0.7302 0.5588 0.0845 0.058 Uiso 1 1 calc R U . . .
C16 C 0.5738(8) 0.2289(4) 0.05101(14) 0.0349(12) Uani 1 1 d . . . . .
C17 C 0.4142(9) 0.1511(5) 0.04765(16) 0.0458(14) Uani 1 1 d . . . . .
H17A H 0.2725 0.1598 0.0589 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4545(10) 0.0617(5) 0.02849(15) 0.0434(14) Uani 1 1 d . . . . .
H18A H 0.3392 0.0114 0.0264 0.052 Uiso 1 1 calc R U . . .
C19 C 0.6588(9) 0.0440(4) 0.01230(13) 0.0361(12) Uani 1 1 d . . . . .
C20 C 0.8203(9) 0.1195(5) 0.01580(15) 0.0441(13) Uani 1 1 d . . . . .
H20A H 0.9637 0.1088 0.0053 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7791(9) 0.2101(5) 0.03413(16) 0.0420(14) Uani 1 1 d . . . . .
H21A H 0.8935 0.2611 0.0353 0.050 Uiso 1 1 calc R U . . .
C22 C 0.6947(9) -0.0528(5) -0.00950(14) 0.0431(14) Uani 1 1 d . . . . .
H22A H 0.6795 -0.0345 -0.0352 0.052 Uiso 1 1 calc R U . . .
H22B H 0.5724 -0.1018 -0.0037 0.052 Uiso 1 1 calc R U . . .
C23 C 0.9154(10) -0.1936(5) 0.03700(15) 0.0433(14) Uani 1 1 d . . . . .
H23A H 0.8022 -0.2478 0.0320 0.052 Uiso 1 1 calc R U . . .
H23B H 1.0574 -0.2289 0.0433 0.052 Uiso 1 1 calc R U . . .
C24 C 0.8383(9) -0.1317(4) 0.06905(14) 0.0366(12) Uani 1 1 d . . . . .
C25 C 0.9701(10) -0.0547(5) 0.08377(15) 0.0426(13) Uani 1 1 d . . . . .
H25A H 1.1179 -0.0444 0.0749 0.051 Uiso 1 1 calc R U . . .
C26 C 0.8907(8) 0.0080(5) 0.11126(14) 0.0386(12) Uani 1 1 d . . . . .
H26A H 0.9852 0.0600 0.1210 0.046 Uiso 1 1 calc R U . . .
C27 C 0.6739(9) -0.0045(5) 0.12473(13) 0.0373(12) Uani 1 1 d . . . . .
C28 C 0.5475(9) -0.0865(5) 0.11072(15) 0.0428(13) Uani 1 1 d . . . . .
H28A H 0.4028 -0.0999 0.1203 0.051 Uiso 1 1 calc R U . . .
C29 C 0.6273(9) -0.1486(4) 0.08326(14) 0.0396(12) Uani 1 1 d . . . . .
H29A H 0.5366 -0.2029 0.0742 0.048 Uiso 1 1 calc R U . . .
C30 C 0.5747(9) 0.0698(5) 0.15039(14) 0.0407(13) Uani 1 1 d . . . . .
C31 C 0.6391(11) 0.1723(5) 0.15089(17) 0.0527(15) Uani 1 1 d . . . . .
H31A H 0.7635 0.1934 0.1367 0.063 Uiso 1 1 calc R U . . .
C32 C 0.5272(13) 0.2457(6) 0.17155(17) 0.0620(18) Uani 1 1 d . . . . .
H32A H 0.5788 0.3152 0.1719 0.074 Uiso 1 1 calc R U . . .
C33 C 0.3412(11) 0.2181(6) 0.19163(16) 0.0546(17) Uani 1 1 d . . . . .
C34 C 0.2830(11) 0.1163(6) 0.19252(17) 0.0564(17) Uani 1 1 d . . . . .
H34A H 0.1612 0.0953 0.2073 0.068 Uiso 1 1 calc R U . . .
C35 C 0.3962(10) 0.0419(5) 0.17250(15) 0.0490(15) Uani 1 1 d . . . . .
H35A H 0.3514 -0.0285 0.1739 0.059 Uiso 1 1 calc R U . . .
C36 C 0.2048(12) 0.2977(7) 0.21100(17) 0.068(2) Uani 1 1 d . . . . .
H36A H 0.0543 0.2689 0.2161 0.081 Uiso 1 1 calc R U . . .
H36B H 0.1850 0.3587 0.1953 0.081 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 C1 1.812(7) . ?
S1 C36 1.813(7) . ?
S2 C9 1.814(5) . ?
S2 C8 1.826(6) . ?
S3 C23 1.812(6) . ?
S3 C22 1.816(6) . ?
C1 C2 1.509(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.378(9) . ?
C2 C3 1.389(8) . ?
C3 C4 1.386(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.392(8) . ?
C5 C8 1.499(8) . ?
C6 C7 1.382(9) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.518(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.383(8) . ?
C10 C15 1.378(8) . ?
C11 C12 1.368(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.393(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.385(8) . ?
C13 C16 1.491(7) . ?
C14 C15 1.389(8) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.391(7) . ?
C16 C21 1.397(8) . ?
C17 C18 1.380(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.378(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.377(8) . ?
C19 C22 1.509(8) . ?
C20 C21 1.378(8) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.510(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.382(8) . ?
C24 C29 1.382(7) . ?
C25 C26 1.390(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.395(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.402(8) . ?
C27 C30 1.479(8) . ?
C28 C29 1.386(8) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C31 1.381(9) . ?
C30 C35 1.394(8) . ?
C31 C32 1.393(9) . ?
C31 H31A 0.9500 . ?
C32 C33 1.384(10) . ?
C32 H32A 0.9500 . ?
C33 C34 1.363(11) . ?
C33 C36 1.497(9) . ?
C34 C35 1.392(9) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 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
C1 S1 C36 98.8(3) . . ?
C9 S2 C8 101.3(3) . . ?
C23 S3 C22 102.9(3) . . ?
C2 C1 S1 112.2(4) . . ?
C2 C1 H1A 109.2 . . ?
S1 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
S1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C7 C2 C3 119.2(6) . . ?
C7 C2 C1 119.9(5) . . ?
C3 C2 C1 120.8(6) . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 121.7(5) . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 H4A 119.2 . . ?
C4 C5 C6 117.7(6) . . ?
C4 C5 C8 121.8(5) . . ?
C6 C5 C8 120.3(6) . . ?
C7 C6 C5 121.2(6) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C2 C7 C6 120.4(5) . . ?
C2 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
C5 C8 S2 112.7(4) . . ?
C5 C8 H8A 109.0 . . ?
S2 C8 H8A 109.0 . . ?
C5 C8 H8B 109.0 . . ?
S2 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 S2 111.9(4) . . ?
C10 C9 H9A 109.2 . . ?
S2 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
S2 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C15 117.5(5) . . ?
C11 C10 C9 122.1(5) . . ?
C15 C10 C9 120.5(5) . . ?
C12 C11 C10 121.7(5) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C11 C12 C13 121.5(6) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C14 C13 C12 116.8(6) . . ?
C14 C13 C16 121.8(5) . . ?
C12 C13 C16 121.4(5) . . ?
C15 C14 C13 121.4(5) . . ?
C15 C14 H14A 119.3 . . ?
C13 C14 H14A 119.3 . . ?
C10 C15 C14 121.1(6) . . ?
C10 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C17 C16 C21 115.6(5) . . ?
C17 C16 C13 122.4(5) . . ?
C21 C16 C13 122.0(5) . . ?
C18 C17 C16 122.3(5) . . ?
C18 C17 H17A 118.9 . . ?
C16 C17 H17A 118.9 . . ?
C19 C18 C17 121.3(5) . . ?
C19 C18 H18A 119.3 . . ?
C17 C18 H18A 119.3 . . ?
C18 C19 C20 117.3(5) . . ?
C18 C19 C22 119.9(5) . . ?
C20 C19 C22 122.7(5) . . ?
C21 C20 C19 121.7(5) . . ?
C21 C20 H20A 119.2 . . ?
C19 C20 H20A 119.2 . . ?
C20 C21 C16 121.8(5) . . ?
C20 C21 H21A 119.1 . . ?
C16 C21 H21A 119.1 . . ?
C19 C22 S3 117.0(4) . . ?
C19 C22 H22A 108.0 . . ?
S3 C22 H22A 108.0 . . ?
C19 C22 H22B 108.0 . . ?
S3 C22 H22B 108.0 . . ?
H22A C22 H22B 107.3 . . ?
C24 C23 S3 115.3(4) . . ?
C24 C23 H23A 108.5 . . ?
S3 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
S3 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C29 118.6(5) . . ?
C25 C24 C23 121.6(5) . . ?
C29 C24 C23 119.8(5) . . ?
C24 C25 C26 121.3(5) . . ?
C24 C25 H25A 119.4 . . ?
C26 C25 H25A 119.4 . . ?
C25 C26 C27 120.9(5) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C26 C27 C28 116.8(5) . . ?
C26 C27 C30 121.9(5) . . ?
C28 C27 C30 121.2(5) . . ?
C29 C28 C27 121.9(5) . . ?
C29 C28 H28A 119.0 . . ?
C27 C28 H28A 119.0 . . ?
C28 C29 C24 120.3(5) . . ?
C28 C29 H29A 119.9 . . ?
C24 C29 H29A 119.9 . . ?
C31 C30 C35 116.9(6) . . ?
C31 C30 C27 121.4(5) . . ?
C35 C30 C27 121.3(6) . . ?
C30 C31 C32 121.9(6) . . ?
C30 C31 H31A 119.0 . . ?
C32 C31 H31A 119.0 . . ?
C33 C32 C31 120.4(7) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C34 C33 C32 117.8(7) . . ?
C34 C33 C36 121.0(7) . . ?
C32 C33 C36 121.2(7) . . ?
C33 C34 C35 122.1(6) . . ?
C33 C34 H34A 119.0 . . ?
C35 C34 H34A 119.0 . . ?
C34 C35 C30 120.6(6) . . ?
C34 C35 H35A 119.7 . . ?
C30 C35 H35A 119.7 . . ?
C33 C36 S1 112.6(5) . . ?
C33 C36 H36A 109.1 . . ?
S1 C36 H36A 109.1 . . ?
C33 C36 H36B 109.1 . . ?
S1 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C36 S1 C1 C2 -59.7(5) . . . . ?
S1 C1 C2 C7 -74.8(7) . . . . ?
S1 C1 C2 C3 101.0(6) . . . . ?
C7 C2 C3 C4 3.2(9) . . . . ?
C1 C2 C3 C4 -172.6(5) . . . . ?
C2 C3 C4 C5 -1.5(9) . . . . ?
C3 C4 C5 C6 -1.1(9) . . . . ?
C3 C4 C5 C8 172.9(6) . . . . ?
C4 C5 C6 C7 2.0(9) . . . . ?
C8 C5 C6 C7 -172.1(5) . . . . ?
C3 C2 C7 C6 -2.4(9) . . . . ?
C1 C2 C7 C6 173.5(5) . . . . ?
C5 C6 C7 C2 -0.3(9) . . . . ?
C4 C5 C8 S2 -71.1(7) . . . . ?
C6 C5 C8 S2 102.7(6) . . . . ?
C9 S2 C8 C5 -51.2(5) . . . . ?
C8 S2 C9 C10 149.4(4) . . . . ?
S2 C9 C10 C11 -59.8(6) . . . . ?
S2 C9 C10 C15 121.8(5) . . . . ?
C15 C10 C11 C12 2.1(9) . . . . ?
C9 C10 C11 C12 -176.4(5) . . . . ?
C10 C11 C12 C13 -1.1(9) . . . . ?
C11 C12 C13 C14 -0.2(9) . . . . ?
C11 C12 C13 C16 -179.1(5) . . . . ?
C12 C13 C14 C15 0.4(9) . . . . ?
C16 C13 C14 C15 179.3(6) . . . . ?
C11 C10 C15 C14 -1.8(9) . . . . ?
C9 C10 C15 C14 176.6(5) . . . . ?
C13 C14 C15 C10 0.6(10) . . . . ?
C14 C13 C16 C17 -169.7(6) . . . . ?
C12 C13 C16 C17 9.2(8) . . . . ?
C14 C13 C16 C21 8.1(8) . . . . ?
C12 C13 C16 C21 -173.1(5) . . . . ?
C21 C16 C17 C18 -0.9(9) . . . . ?
C13 C16 C17 C18 177.0(5) . . . . ?
C16 C17 C18 C19 1.5(9) . . . . ?
C17 C18 C19 C20 -0.4(9) . . . . ?
C17 C18 C19 C22 -177.9(5) . . . . ?
C18 C19 C20 C21 -1.2(8) . . . . ?
C22 C19 C20 C21 176.2(5) . . . . ?
C19 C20 C21 C16 1.9(9) . . . . ?
C17 C16 C21 C20 -0.8(8) . . . . ?
C13 C16 C21 C20 -178.7(5) . . . . ?
C18 C19 C22 S3 -137.5(5) . . . . ?
C20 C19 C22 S3 45.2(7) . . . . ?
C23 S3 C22 C19 81.0(5) . . . . ?
C22 S3 C23 C24 -54.0(5) . . . . ?
S3 C23 C24 C25 -62.6(6) . . . . ?
S3 C23 C24 C29 114.5(5) . . . . ?
C29 C24 C25 C26 -2.7(8) . . . . ?
C23 C24 C25 C26 174.4(5) . . . . ?
C24 C25 C26 C27 -0.5(9) . . . . ?
C25 C26 C27 C28 3.7(8) . . . . ?
C25 C26 C27 C30 -171.5(5) . . . . ?
C26 C27 C28 C29 -3.9(8) . . . . ?
C30 C27 C28 C29 171.4(5) . . . . ?
C27 C28 C29 C24 0.8(8) . . . . ?
C25 C24 C29 C28 2.6(8) . . . . ?
C23 C24 C29 C28 -174.6(5) . . . . ?
C26 C27 C30 C31 28.2(8) . . . . ?
C28 C27 C30 C31 -146.8(6) . . . . ?
C26 C27 C30 C35 -158.5(5) . . . . ?
C28 C27 C30 C35 26.4(8) . . . . ?
C35 C30 C31 C32 -2.1(9) . . . . ?
C27 C30 C31 C32 171.5(6) . . . . ?
C30 C31 C32 C33 -2.0(10) . . . . ?
C31 C32 C33 C34 4.8(10) . . . . ?
C31 C32 C33 C36 -173.7(6) . . . . ?
C32 C33 C34 C35 -3.7(10) . . . . ?
C36 C33 C34 C35 174.8(6) . . . . ?
C33 C34 C35 C30 -0.4(10) . . . . ?
C31 C30 C35 C34 3.2(9) . . . . ?
C27 C30 C35 C34 -170.3(5) . . . . ?
C34 C33 C36 S1 102.5(7) . . . . ?
C32 C33 C36 S1 -79.1(8) . . . . ?
C1 S1 C36 C33 -179.1(6) . . . . ?

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
C23 H23A S3 0.99 2.87 3.839(6) 167.7 2_445
C23 H23B S2 0.99 2.94 3.574(6) 122.5 1_645

_refine_diff_density_max         0.205
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_cu_dwjrr205_0m_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 1884075'
_audit_update_record             
;
2018-12-09 deposited with the CCDC.	2019-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H38 Cl6 S3'
_chemical_formula_weight         875.62

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.8036(11)
_cell_length_b                   5.6365(4)
_cell_length_c                   35.382(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.946(4)
_cell_angle_gamma                90
_cell_volume                     4139.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3016
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      44.40

_exptl_crystal_description       cut-block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    5.444
_shelx_estimated_absorpt_T_min   0.561
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5775
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11110
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.129
_diffrn_reflns_theta_max         44.529
_diffrn_reflns_theta_full        44.529
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             3149
_reflns_number_gt                1812
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.2500P)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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3149
_refine_ls_number_parameters     450
_refine_ls_number_restraints     373
_refine_ls_R_factor_all          0.1637
_refine_ls_R_factor_gt           0.1221
_refine_ls_wR_factor_ref         0.3632
_refine_ls_wR_factor_gt          0.3368
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_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 0.7593(2) 0.9161(8) 0.17604(11) 0.1154(16) Uani 1 1 d . . . . .
S2 S 0.95291(17) 0.7681(7) 0.47660(8) 0.0970(15) Uani 1 1 d . . . . .
C1 C 0.8479(6) 0.923(3) 0.1769(3) 0.093(4) Uani 1 1 d . U . . .
H1A H 0.8627 0.7861 0.1622 0.112 Uiso 1 1 calc R U . . .
H1B H 0.8613 1.0694 0.1641 0.112 Uiso 1 1 calc R U . . .
C2 C 0.8799(6) 0.915(2) 0.2153(3) 0.074(3) Uani 1 1 d . U . . .
C3 C 0.9186(5) 0.724(2) 0.2264(3) 0.067(3) Uani 1 1 d . U . . .
H3A H 0.9266 0.6031 0.2086 0.080 Uiso 1 1 calc R U . . .
C4 C 0.9454(5) 0.708(2) 0.2626(3) 0.065(3) Uani 1 1 d . U . . .
H4A H 0.9715 0.5739 0.2694 0.078 Uiso 1 1 calc R U . . .
C5 C 0.9357(5) 0.883(2) 0.2903(3) 0.057(3) Uani 1 1 d . U . . .
C6 C 0.8984(6) 1.069(2) 0.2771(4) 0.079(3) Uani 1 1 d . U . . .
H6A H 0.8918 1.1951 0.2942 0.094 Uiso 1 1 calc R U . . .
C7 C 0.8704(6) 1.088(3) 0.2421(4) 0.088(4) Uani 1 1 d . U . . .
H7A H 0.8438 1.2209 0.2356 0.105 Uiso 1 1 calc R U . . .
C8 C 0.9627(5) 0.856(2) 0.3296(3) 0.058(3) Uani 1 1 d . U . . .
C9 C 0.9963(6) 0.666(2) 0.3435(3) 0.081(4) Uani 1 1 d . U . . .
H9A H 1.0068 0.5429 0.3266 0.097 Uiso 1 1 calc R U . . .
C10 C 1.0156(6) 0.645(3) 0.3807(3) 0.085(4) Uani 1 1 d . U . . .
H10A H 1.0385 0.5045 0.3882 0.102 Uiso 1 1 calc R U . . .
C11 C 1.0058(6) 0.797(3) 0.4068(3) 0.073(3) Uani 1 1 d . U . . .
C12 C 0.9780(10) 0.996(3) 0.3951(4) 0.137(7) Uani 1 1 d . U . . .
H12A H 0.9729 1.1192 0.4130 0.164 Uiso 1 1 calc R U . . .
C13 C 0.9557(10) 1.035(3) 0.3573(4) 0.146(7) Uani 1 1 d . U . . .
H13A H 0.9358 1.1811 0.3501 0.176 Uiso 1 1 calc R U . . .
C14 C 1.0223(6) 0.766(2) 0.4493(3) 0.090(4) Uani 1 1 d . U . . .
H14A H 1.0517 0.8958 0.4583 0.108 Uiso 1 1 calc R U . . .
H14B H 1.0456 0.6143 0.4536 0.108 Uiso 1 1 calc R U . . .
C15 C 0.9097(6) 0.514(2) 0.4558(3) 0.083(4) Uani 1 1 d . U . . .
H15A H 0.9208 0.4946 0.4292 0.100 Uiso 1 1 calc R U . . .
H15B H 0.9237 0.3684 0.4698 0.100 Uiso 1 1 calc R U . . .
C16 C 0.8391(8) 0.539(3) 0.4567(3) 0.092(4) Uani 1 1 d . U . . .
C17 C 0.8053(7) 0.733(3) 0.4425(3) 0.103(4) Uani 1 1 d . U . . .
H17A H 0.8289 0.8643 0.4338 0.124 Uiso 1 1 calc R U . . .
C18 C 0.7374(7) 0.748(3) 0.4402(3) 0.112(4) Uani 1 1 d . U . . .
H18A H 0.7171 0.8856 0.4295 0.134 Uiso 1 1 calc R U . . .
C19 C 0.7007(8) 0.573(3) 0.4526(4) 0.110(4) Uani 1 1 d . U . . .
C20 C 0.7319(8) 0.394(4) 0.4688(4) 0.124(5) Uani 1 1 d . U . . .
H20A H 0.7070 0.2706 0.4790 0.149 Uiso 1 1 calc R U . . .
C21 C 0.8023(8) 0.368(3) 0.4725(4) 0.116(5) Uani 1 1 d . U . . .
H21A H 0.8219 0.2366 0.4854 0.139 Uiso 1 1 calc R U . . .
C22 C 0.6296(4) 0.584(3) 0.4513(3) 0.127(5) Uani 1 1 d G U . . .
C23 C 0.5931(6) 0.388(2) 0.4394(3) 0.172(7) Uani 1 1 d G U . . .
H23 H 0.6138 0.2473 0.4318 0.207 Uiso 1 1 calc R U . . .
C24 C 0.5263(6) 0.397(2) 0.4387(3) 0.177(6) Uani 1 1 d G U . . .
H24 H 0.5013 0.2632 0.4306 0.212 Uiso 1 1 calc R U . . .
C25 C 0.4960(4) 0.603(3) 0.4498(3) 0.158(6) Uani 1 1 d G U . . .
C26 C 0.5325(6) 0.799(2) 0.4617(3) 0.169(6) Uani 1 1 d G U . . .
H26 H 0.5117 0.9400 0.4693 0.203 Uiso 1 1 calc R U . . .
C27 C 0.5993(6) 0.790(2) 0.4624(3) 0.153(6) Uani 1 1 d G U . . .
H27 H 0.6243 0.9240 0.4705 0.184 Uiso 1 1 calc R U . . .
S3 S 0.3716(3) 0.5228(14) 0.41053(19) 0.147(3) Uani 0.717(10) 1 d D U P A 1
C28 C 0.4231(8) 0.591(4) 0.4513(4) 0.174(6) Uani 0.717(10) 1 d D U P A 1
H28A H 0.4091 0.7470 0.4608 0.209 Uiso 0.717(10) 1 calc R U P A 1
H28B H 0.4141 0.4729 0.4710 0.209 Uiso 0.717(10) 1 calc R U P A 1
C29 C 0.3822(8) 0.791(3) 0.3834(4) 0.156(5) Uani 0.717(10) 1 d D U P A 1
H29A H 0.3413 0.8343 0.3691 0.187 Uiso 0.717(10) 1 calc R U P A 1
H29B H 0.3956 0.9233 0.4005 0.187 Uiso 0.717(10) 1 calc R U P A 1
S3A S 0.3939(8) 0.867(4) 0.4357(5) 0.176(7) Uani 0.283(10) 1 d D U P A 2
C28A C 0.4231(8) 0.591(4) 0.4513(4) 0.174(6) Uani 0.283(10) 1 d D U P A 2
H28C H 0.4114 0.5605 0.4775 0.209 Uiso 0.283(10) 1 calc R U P A 2
H28D H 0.4050 0.4632 0.4347 0.209 Uiso 0.283(10) 1 calc R U P A 2
C29A C 0.3822(8) 0.791(3) 0.3834(4) 0.156(5) Uani 0.283(10) 1 d D U P A 2
H29D H 0.3540 0.6490 0.3820 0.187 Uiso 0.283(10) 1 calc R U P A 2
H29C H 0.3562 0.9218 0.3717 0.187 Uiso 0.283(10) 1 calc R U P A 2
C30 C 0.4360(7) 0.739(3) 0.3552(5) 0.114(4) Uani 1 1 d . U . . .
C31 C 0.4418(9) 0.564(4) 0.3318(6) 0.150(7) Uani 1 1 d . U . . .
H31A H 0.4111 0.4392 0.3320 0.181 Uiso 1 1 calc R U . . .
C32 C 0.4891(8) 0.547(3) 0.3071(5) 0.130(5) Uani 1 1 d . U . . .
H32A H 0.4889 0.4155 0.2903 0.156 Uiso 1 1 calc R U . . .
C33 C 0.5375(7) 0.716(3) 0.3056(4) 0.089(4) Uani 1 1 d . U . . .
C34 C 0.5321(7) 0.897(3) 0.3309(4) 0.114(5) Uani 1 1 d . U . . .
H34A H 0.5642 1.0174 0.3324 0.137 Uiso 1 1 calc R U . . .
C35 C 0.4827(8) 0.912(3) 0.3537(5) 0.135(6) Uani 1 1 d . U . . .
H35A H 0.4800 1.0480 0.3694 0.162 Uiso 1 1 calc R U . . .
C36 C 0.5896(6) 0.694(2) 0.2792(4) 0.081(3) Uani 1 1 d . U . . .
C37 C 0.5930(8) 0.517(3) 0.2543(5) 0.120(5) Uani 1 1 d . U . . .
H37A H 0.5611 0.3966 0.2531 0.144 Uiso 1 1 calc R U . . .
C38 C 0.6436(8) 0.509(3) 0.2295(4) 0.118(5) Uani 1 1 d . U . . .
H38A H 0.6442 0.3802 0.2122 0.141 Uiso 1 1 calc R U . . .
C39 C 0.6912(8) 0.672(3) 0.2292(4) 0.099(4) Uani 1 1 d . U . . .
C40 C 0.6855(8) 0.859(3) 0.2547(5) 0.137(6) Uani 1 1 d . U . . .
H40A H 0.7170 0.9813 0.2557 0.164 Uiso 1 1 calc R U . . .
C41 C 0.6367(8) 0.872(3) 0.2781(5) 0.120(5) Uani 1 1 d . U . . .
H41A H 0.6342 1.0056 0.2943 0.144 Uiso 1 1 calc R U . . .
C42 C 0.7476(7) 0.644(3) 0.2045(4) 0.109(4) Uani 1 1 d . U . . .
H42A H 0.7396 0.5072 0.1873 0.131 Uiso 1 1 calc R U . . .
H42B H 0.7873 0.6114 0.2207 0.131 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7748(4) 0.0831(15) 0.35535(17) 0.159(3) Uani 0.81 1 d D . P B 1
Cl2 Cl 0.6789(4) 0.4444(17) 0.3498(3) 0.174(3) Uani 0.81 1 d D . P B 1
Cl3 Cl 0.8180(4) 0.5453(12) 0.3408(2) 0.169(4) Uani 0.81 1 d D . P B 1
C1S C 0.7606(7) 0.384(3) 0.3626(6) 0.127(7) Uiso 0.81 1 d D . P B 1
H1SA H 0.7676 0.4136 0.3904 0.152 Uiso 0.81 1 calc R U P B 1
Cl1A Cl 0.758(2) 0.093(8) 0.3350(10) 0.159(3) Uani 0.19 1 d D . P C 2
Cl2A Cl 0.693(2) 0.533(10) 0.3585(15) 0.174(3) Uani 0.19 1 d D . P C 2
Cl3A Cl 0.7979(18) 0.536(6) 0.3140(10) 0.169(4) Uani 0.19 1 d D . P C 2
C1A C 0.7278(19) 0.375(6) 0.3218(15) 0.074(18) Uiso 0.19 1 d D . P C 2
H1AA H 0.6980 0.3667 0.2984 0.089 Uiso 0.19 1 calc R U P C 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
S1 C1 1.843(13) . ?
S1 C42 1.859(14) . ?
S2 C14 1.792(12) . ?
S2 C15 1.822(12) . ?
C1 C2 1.472(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.384(15) . ?
C2 C7 1.387(17) . ?
C3 C4 1.363(14) . ?
C3 H3A 0.9500 . ?
C4 C5 1.419(14) . ?
C4 H4A 0.9500 . ?
C5 C6 1.366(15) . ?
C5 C8 1.472(15) . ?
C6 C7 1.333(15) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.352(15) . ?
C8 C13 1.421(17) . ?
C9 C10 1.353(15) . ?
C9 H9A 0.9500 . ?
C10 C11 1.286(15) . ?
C10 H10A 0.9500 . ?
C11 C12 1.318(17) . ?
C11 C14 1.530(16) . ?
C12 C13 1.40(2) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.478(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.370(18) . ?
C16 C17 1.378(18) . ?
C17 C18 1.412(18) . ?
C17 H17A 0.9500 . ?
C18 C19 1.337(19) . ?
C18 H18A 0.9500 . ?
C19 C20 1.31(2) . ?
C19 C22 1.477(18) . ?
C20 C21 1.47(2) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 C28A 1.522(17) . ?
C25 C28 1.522(17) . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
S3 C28 1.781(15) . ?
S3 C29 1.811(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.58(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
S3A C28A 1.745(18) . ?
S3A C29A 1.899(17) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A C30 1.58(2) . ?
C29A H29D 0.9900 . ?
C29A H29C 0.9900 . ?
C30 C31 1.30(2) . ?
C30 C35 1.38(2) . ?
C31 C32 1.36(2) . ?
C31 H31A 0.9500 . ?
C32 C33 1.389(18) . ?
C32 H32A 0.9500 . ?
C33 C34 1.368(19) . ?
C33 C36 1.484(19) . ?
C34 C35 1.352(19) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.334(18) . ?
C36 C41 1.404(18) . ?
C37 C38 1.42(2) . ?
C37 H37A 0.9500 . ?
C38 C39 1.353(18) . ?
C38 H38A 0.9500 . ?
C39 C40 1.40(2) . ?
C39 C42 1.517(19) . ?
C40 C41 1.356(19) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
Cl1 C1S 1.743(15) . ?
Cl2 C1S 1.763(15) . ?
Cl3 C1S 1.725(14) . ?
C1S H1SA 1.0000 . ?
Cl1A C1A 1.76(2) . ?
Cl2A C1A 1.77(2) . ?
Cl3A C1A 1.76(2) . ?
C1A H1AA 1.0000 . ?

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
C1 S1 C42 100.2(6) . . ?
C14 S2 C15 99.9(6) . . ?
C2 C1 S1 113.7(8) . . ?
C2 C1 H1A 108.8 . . ?
S1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
S1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C7 117.3(12) . . ?
C3 C2 C1 120.3(12) . . ?
C7 C2 C1 122.3(13) . . ?
C4 C3 C2 120.9(11) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 122.2(11) . . ?
C3 C4 H4A 118.9 . . ?
C5 C4 H4A 118.9 . . ?
C6 C5 C4 113.8(11) . . ?
C6 C5 C8 125.2(11) . . ?
C4 C5 C8 121.0(11) . . ?
C7 C6 C5 125.5(13) . . ?
C7 C6 H6A 117.2 . . ?
C5 C6 H6A 117.2 . . ?
C6 C7 C2 120.3(14) . . ?
C6 C7 H7A 119.8 . . ?
C2 C7 H7A 119.8 . . ?
C9 C8 C13 112.7(12) . . ?
C9 C8 C5 125.7(11) . . ?
C13 C8 C5 121.6(12) . . ?
C8 C9 C10 122.4(12) . . ?
C8 C9 H9A 118.8 . . ?
C10 C9 H9A 118.8 . . ?
C11 C10 C9 125.9(13) . . ?
C11 C10 H10A 117.0 . . ?
C9 C10 H10A 117.0 . . ?
C10 C11 C12 115.6(13) . . ?
C10 C11 C14 126.4(13) . . ?
C12 C11 C14 118.0(12) . . ?
C11 C12 C13 122.7(13) . . ?
C11 C12 H12A 118.6 . . ?
C13 C12 H12A 118.6 . . ?
C12 C13 C8 120.3(14) . . ?
C12 C13 H13A 119.9 . . ?
C8 C13 H13A 119.9 . . ?
C11 C14 S2 113.2(9) . . ?
C11 C14 H14A 108.9 . . ?
S2 C14 H14A 108.9 . . ?
C11 C14 H14B 108.9 . . ?
S2 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 S2 112.3(9) . . ?
C16 C15 H15A 109.1 . . ?
S2 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
S2 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C21 C16 C17 114.9(16) . . ?
C21 C16 C15 121.7(16) . . ?
C17 C16 C15 123.4(14) . . ?
C16 C17 C18 123.4(16) . . ?
C16 C17 H17A 118.3 . . ?
C18 C17 H17A 118.3 . . ?
C19 C18 C17 122.0(17) . . ?
C19 C18 H18A 119.0 . . ?
C17 C18 H18A 119.0 . . ?
C20 C19 C18 115.8(18) . . ?
C20 C19 C22 120.6(16) . . ?
C18 C19 C22 123.4(17) . . ?
C19 C20 C21 124.9(17) . . ?
C19 C20 H20A 117.5 . . ?
C21 C20 H20A 117.5 . . ?
C16 C21 C20 118.5(16) . . ?
C16 C21 H21A 120.7 . . ?
C20 C21 H21A 120.7 . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C19 120.1(12) . . ?
C27 C22 C19 119.9(12) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 C28A 116.5(14) . . ?
C26 C25 C28A 123.3(13) . . ?
C24 C25 C28 116.5(14) . . ?
C26 C25 C28 123.3(13) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C28 S3 C29 99.2(9) . . ?
C25 C28 S3 121.8(11) . . ?
C25 C28 H28A 106.9 . . ?
S3 C28 H28A 106.9 . . ?
C25 C28 H28B 106.9 . . ?
S3 C28 H28B 106.9 . . ?
H28A C28 H28B 106.7 . . ?
C30 C29 S3 107.5(12) . . ?
C30 C29 H29A 110.2 . . ?
S3 C29 H29A 110.2 . . ?
C30 C29 H29B 110.2 . . ?
S3 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
C28A S3A C29A 97.2(12) . . ?
C25 C28A S3A 106.0(14) . . ?
C25 C28A H28C 110.5 . . ?
S3A C28A H28C 110.5 . . ?
C25 C28A H28D 110.5 . . ?
S3A C28A H28D 110.5 . . ?
H28C C28A H28D 108.7 . . ?
C30 C29A S3A 127.6(12) . . ?
C30 C29A H29D 105.4 . . ?
S3A C29A H29D 105.4 . . ?
C30 C29A H29C 105.4 . . ?
S3A C29A H29C 105.4 . . ?
H29D C29A H29C 106.0 . . ?
C31 C30 C35 114.7(18) . . ?
C31 C30 C29A 130.0(18) . . ?
C35 C30 C29A 115.2(17) . . ?
C31 C30 C29 130.0(18) . . ?
C35 C30 C29 115.2(17) . . ?
C30 C31 C32 124(2) . . ?
C30 C31 H31A 117.9 . . ?
C32 C31 H31A 117.9 . . ?
C31 C32 C33 122.3(18) . . ?
C31 C32 H32A 118.9 . . ?
C33 C32 H32A 118.9 . . ?
C34 C33 C32 113.2(15) . . ?
C34 C33 C36 124.8(14) . . ?
C32 C33 C36 122.0(14) . . ?
C35 C34 C33 122.5(16) . . ?
C35 C34 H34A 118.8 . . ?
C33 C34 H34A 118.8 . . ?
C34 C35 C30 123.0(18) . . ?
C34 C35 H35A 118.5 . . ?
C30 C35 H35A 118.5 . . ?
C37 C36 C41 116.5(14) . . ?
C37 C36 C33 123.5(14) . . ?
C41 C36 C33 119.9(13) . . ?
C36 C37 C38 120.6(15) . . ?
C36 C37 H37A 119.7 . . ?
C38 C37 H37A 119.7 . . ?
C39 C38 C37 123.9(16) . . ?
C39 C38 H38A 118.0 . . ?
C37 C38 H38A 118.0 . . ?
C38 C39 C40 114.3(16) . . ?
C38 C39 C42 122.1(15) . . ?
C40 C39 C42 123.5(15) . . ?
C41 C40 C39 122.4(16) . . ?
C41 C40 H40A 118.8 . . ?
C39 C40 H40A 118.8 . . ?
C40 C41 C36 122.1(15) . . ?
C40 C41 H41A 119.0 . . ?
C36 C41 H41A 119.0 . . ?
C39 C42 S1 111.2(10) . . ?
C39 C42 H42A 109.4 . . ?
S1 C42 H42A 109.4 . . ?
C39 C42 H42B 109.4 . . ?
S1 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
Cl3 C1S Cl1 108.6(9) . . ?
Cl3 C1S Cl2 117.9(11) . . ?
Cl1 C1S Cl2 108.7(10) . . ?
Cl3 C1S H1SA 107.1 . . ?
Cl1 C1S H1SA 107.1 . . ?
Cl2 C1S H1SA 107.1 . . ?
Cl3A C1A Cl1A 103(3) . . ?
Cl3A C1A Cl2A 104(3) . . ?
Cl1A C1A Cl2A 115(4) . . ?
Cl3A C1A H1AA 111.6 . . ?
Cl1A C1A H1AA 111.6 . . ?
Cl2A C1A H1AA 111.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C42 S1 C1 C2 -54.1(11) . . . . ?
S1 C1 C2 C3 116.1(10) . . . . ?
S1 C1 C2 C7 -60.7(15) . . . . ?
C7 C2 C3 C4 0.9(16) . . . . ?
C1 C2 C3 C4 -176.1(10) . . . . ?
C2 C3 C4 C5 -0.5(15) . . . . ?
C3 C4 C5 C6 -1.1(14) . . . . ?
C3 C4 C5 C8 177.1(9) . . . . ?
C4 C5 C6 C7 2.6(16) . . . . ?
C8 C5 C6 C7 -175.5(10) . . . . ?
C5 C6 C7 C2 -2.4(19) . . . . ?
C3 C2 C7 C6 0.5(17) . . . . ?
C1 C2 C7 C6 177.4(11) . . . . ?
C6 C5 C8 C9 175.6(11) . . . . ?
C4 C5 C8 C9 -2.3(15) . . . . ?
C6 C5 C8 C13 -4.7(17) . . . . ?
C4 C5 C8 C13 177.3(13) . . . . ?
C13 C8 C9 C10 5.4(18) . . . . ?
C5 C8 C9 C10 -174.9(10) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 C12 -5(2) . . . . ?
C9 C10 C11 C14 174.6(12) . . . . ?
C10 C11 C12 C13 5(3) . . . . ?
C14 C11 C12 C13 -174.3(15) . . . . ?
C11 C12 C13 C8 0(3) . . . . ?
C9 C8 C13 C12 -5(2) . . . . ?
C5 C8 C13 C12 175.5(14) . . . . ?
C10 C11 C14 S2 -116.6(13) . . . . ?
C12 C11 C14 S2 62.7(16) . . . . ?
C15 S2 C14 C11 60.4(10) . . . . ?
C14 S2 C15 C16 -149.6(9) . . . . ?
S2 C15 C16 C21 -126.0(12) . . . . ?
S2 C15 C16 C17 53.1(14) . . . . ?
C21 C16 C17 C18 -6.9(19) . . . . ?
C15 C16 C17 C18 174.0(11) . . . . ?
C16 C17 C18 C19 2(2) . . . . ?
C17 C18 C19 C20 3(2) . . . . ?
C17 C18 C19 C22 178.9(12) . . . . ?
C18 C19 C20 C21 -3(2) . . . . ?
C22 C19 C20 C21 -178.6(13) . . . . ?
C17 C16 C21 C20 7.1(19) . . . . ?
C15 C16 C21 C20 -173.7(12) . . . . ?
C19 C20 C21 C16 -3(2) . . . . ?
C20 C19 C22 C23 -48.3(17) . . . . ?
C18 C19 C22 C23 136.3(13) . . . . ?
C20 C19 C22 C27 130.7(14) . . . . ?
C18 C19 C22 C27 -44.6(16) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C19 C22 C23 C24 179.0(11) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 C28A -175.0(10) . . . . ?
C23 C24 C25 C28 -175.0(10) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C28A C25 C26 C27 174.7(11) . . . . ?
C28 C25 C26 C27 174.7(11) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C19 C22 C27 C26 -179.0(11) . . . . ?
C24 C25 C28 S3 -59.5(18) . . . . ?
C26 C25 C28 S3 125.6(13) . . . . ?
C29 S3 C28 C25 -69.2(18) . . . . ?
C28 S3 C29 C30 95.6(12) . . . . ?
C24 C25 C28A S3A -142.8(10) . . . . ?
C26 C25 C28A S3A 42.4(13) . . . . ?
C29A S3A C28A C25 90.1(12) . . . . ?
C28A S3A C29A C30 -68.7(17) . . . . ?
S3A C29A C30 C31 130(2) . . . . ?
S3A C29A C30 C35 -54(2) . . . . ?
S3 C29 C30 C31 50(2) . . . . ?
S3 C29 C30 C35 -133.5(13) . . . . ?
C35 C30 C31 C32 -1(3) . . . . ?
C29A C30 C31 C32 176.0(15) . . . . ?
C29 C30 C31 C32 176.0(15) . . . . ?
C30 C31 C32 C33 2(3) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C31 C32 C33 C36 178.7(15) . . . . ?
C32 C33 C34 C35 -2(2) . . . . ?
C36 C33 C34 C35 178.2(14) . . . . ?
C33 C34 C35 C30 4(3) . . . . ?
C31 C30 C35 C34 -2(3) . . . . ?
C29A C30 C35 C34 -179.6(15) . . . . ?
C29 C30 C35 C34 -179.6(15) . . . . ?
C34 C33 C36 C37 -178.5(15) . . . . ?
C32 C33 C36 C37 2(2) . . . . ?
C34 C33 C36 C41 -2(2) . . . . ?
C32 C33 C36 C41 178.5(13) . . . . ?
C41 C36 C37 C38 3(2) . . . . ?
C33 C36 C37 C38 179.3(13) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C37 C38 C39 C40 -2(2) . . . . ?
C37 C38 C39 C42 174.8(14) . . . . ?
C38 C39 C40 C41 1(2) . . . . ?
C42 C39 C40 C41 -175.9(15) . . . . ?
C39 C40 C41 C36 2(3) . . . . ?
C37 C36 C41 C40 -4(2) . . . . ?
C33 C36 C41 C40 179.4(14) . . . . ?
C38 C39 C42 S1 129.0(13) . . . . ?
C40 C39 C42 S1 -54.4(18) . . . . ?
C1 S1 C42 C39 143.4(11) . . . . ?

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
C14 H14A S2 0.99 2.99 3.721(12) 131.5 3_776
C14 H14A S2 0.99 2.99 3.721(12) 131.5 3_776


# SQUEEZE RESULTS (Version = 150216)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.798 -0.095 0.070 123 57 ' '
2 0.202 -0.001 0.430 124 57 ' '
3 0.798 -0.059 0.570 123 57 ' '
4 0.202 -0.022 0.930 124 57 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Solvent molecule, CHCl3 (58 electrons), located in a general 
position and highly disordered over several orientations 
was treated by SQUEEZE.
;



_refine_diff_density_max         0.416
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_dwj239a
_database_code_depnum_ccdc_archive 'CCDC 1884077'
_audit_update_record             
;
2018-12-09 deposited with the CCDC.	2019-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 S2'
_chemical_formula_weight         424.59

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'
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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.9413(14)
_cell_length_b                   13.7902(11)
_cell_length_c                   14.7593(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.050(6)
_cell_angle_gamma                90
_cell_volume                     4262.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3088
_cell_measurement_theta_min      4.87
_cell_measurement_theta_max      66.47

_exptl_crystal_description       cut-block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.341
_shelx_estimated_absorpt_T_min   0.735
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6156
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35340
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.110
_diffrn_reflns_theta_max         66.572
_diffrn_reflns_theta_full        66.572
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7416
_reflns_number_gt                6054
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0971P)²+1.3925P] 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         7416
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1681
_refine_ls_wR_factor_gt          0.1558
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_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 0.29718(5) 0.76743(8) 1.05332(8) 0.0371(3) Uani 1 1 d . . . . .
S2 S -0.05472(5) 0.77092(8) 0.46453(8) 0.0408(3) Uani 1 1 d . . . . .
C1 C 0.2965(2) 0.6511(3) 0.9937(3) 0.0371(10) Uani 1 1 d . . . . .
H1A H 0.3380 0.6430 0.9625 0.045 Uiso 1 1 calc R U . . .
H1B H 0.2929 0.5986 1.0391 0.045 Uiso 1 1 calc R U . . .
C2 C 0.2438(2) 0.6387(3) 0.9249(3) 0.0326(9) Uani 1 1 d . . . . .
C3 C 0.2581(2) 0.6074(3) 0.8376(3) 0.0351(10) Uani 1 1 d . . . . .
H3A H 0.3009 0.5917 0.8221 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2102(2) 0.5991(3) 0.7732(3) 0.0353(10) Uani 1 1 d . . . . .
H4A H 0.2210 0.5776 0.7140 0.042 Uiso 1 1 calc R U . . .
C5 C 0.14693(19) 0.6212(3) 0.7924(3) 0.0286(9) Uani 1 1 d . . . . .
C6 C 0.13316(19) 0.6496(3) 0.8814(3) 0.0311(9) Uani 1 1 d . . . . .
H6A H 0.0902 0.6635 0.8976 0.037 Uiso 1 1 calc R U . . .
C7 C 0.18068(19) 0.6579(3) 0.9465(3) 0.0338(9) Uani 1 1 d . . . . .
H7A H 0.1699 0.6769 1.0064 0.041 Uiso 1 1 calc R U . . .
C8 C 0.0967(2) 0.6215(3) 0.7213(3) 0.0305(9) Uani 1 1 d . . . . .
C9 C 0.0333(2) 0.5983(3) 0.7418(3) 0.0351(10) Uani 1 1 d . . . . .
H9A H 0.0227 0.5756 0.8007 0.042 Uiso 1 1 calc R U . . .
C10 C -0.0142(2) 0.6081(3) 0.6766(4) 0.0404(11) Uani 1 1 d . . . . .
H10A H -0.0571 0.5929 0.6920 0.048 Uiso 1 1 calc R U . . .
C11 C -0.0005(2) 0.6396(3) 0.5899(3) 0.0367(10) Uani 1 1 d . . . . .
C12 C 0.0632(2) 0.6606(3) 0.5694(3) 0.0378(10) Uani 1 1 d . . . . .
H12A H 0.0741 0.6821 0.5102 0.045 Uiso 1 1 calc R U . . .
C13 C 0.1104(2) 0.6507(3) 0.6335(3) 0.0366(10) Uani 1 1 d . . . . .
H13A H 0.1534 0.6642 0.6173 0.044 Uiso 1 1 calc R U . . .
C14 C -0.0531(2) 0.6529(3) 0.5212(4) 0.0454(11) Uani 1 1 d . . . . .
H14A H -0.0946 0.6431 0.5519 0.054 Uiso 1 1 calc R U . . .
H14B H -0.0489 0.6018 0.4745 0.054 Uiso 1 1 calc R U . . .
C15 C -0.0717(2) 0.8535(3) 0.5587(3) 0.0399(10) Uani 1 1 d . . . . .
H15A H -0.0868 0.9160 0.5337 0.048 Uiso 1 1 calc R U . . .
H15B H -0.1067 0.8258 0.5955 0.048 Uiso 1 1 calc R U . . .
C16 C -0.0151(2) 0.8725(3) 0.6195(3) 0.0337(10) Uani 1 1 d . . . . .
C17 C 0.0404(2) 0.9153(3) 0.5863(3) 0.0336(9) Uani 1 1 d . . . . .
H17A H 0.0418 0.9365 0.5251 0.040 Uiso 1 1 calc R U . . .
C18 C 0.0932(2) 0.9274(3) 0.6406(3) 0.0321(9) Uani 1 1 d . . . . .
H18A H 0.1304 0.9569 0.6163 0.039 Uiso 1 1 calc R U . . .
C19 C 0.0930(2) 0.8972(3) 0.7306(3) 0.0306(9) Uani 1 1 d . . . . .
C20 C 0.0361(2) 0.8585(3) 0.7653(3) 0.0357(10) Uani 1 1 d . . . . .
H20A H 0.0340 0.8401 0.8272 0.043 Uiso 1 1 calc R U . . .
C21 C -0.0175(2) 0.8467(3) 0.7103(3) 0.0367(10) Uani 1 1 d . . . . .
H21A H -0.0557 0.8210 0.7351 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1509(2) 0.8980(3) 0.7876(3) 0.0309(9) Uani 1 1 d . . . . .
C23 C 0.1503(2) 0.9282(3) 0.8780(3) 0.0333(9) Uani 1 1 d . . . . .
H23A H 0.1127 0.9568 0.9022 0.040 Uiso 1 1 calc R U . . .
C24 C 0.2035(2) 0.9172(3) 0.9332(3) 0.0340(9) Uani 1 1 d . . . . .
H24A H 0.2020 0.9392 0.9942 0.041 Uiso 1 1 calc R U . . .
C25 C 0.2591(2) 0.8745(3) 0.9004(3) 0.0350(10) Uani 1 1 d . . . . .
C26 C 0.2612(2) 0.8482(3) 0.8091(3) 0.0348(10) Uani 1 1 d . . . . .
H26A H 0.2992 0.8212 0.7847 0.042 Uiso 1 1 calc R U . . .
C27 C 0.2084(2) 0.8609(3) 0.7535(3) 0.0358(9) Uani 1 1 d . . . . .
H27A H 0.2113 0.8442 0.6912 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3143(2) 0.8528(3) 0.9616(3) 0.0396(10) Uani 1 1 d . . . . .
H28A H 0.3294 0.9145 0.9886 0.048 Uiso 1 1 calc R U . . .
H28B H 0.3496 0.8263 0.9246 0.048 Uiso 1 1 calc R U . . .
S1' S 0.44805(6) 0.70098(8) 0.81942(8) 0.0412(3) Uani 1 1 d . . . . .
S2' S 0.79580(5) 0.74793(9) 0.22645(8) 0.0391(3) Uani 1 1 d . . . . .
C1' C 0.4422(2) 0.8109(4) 0.7513(4) 0.0494(12) Uani 1 1 d . . . . .
H1'A H 0.4029 0.8063 0.7141 0.059 Uiso 1 1 calc R U . . .
H1'B H 0.4367 0.8665 0.7930 0.059 Uiso 1 1 calc R U . . .
C2' C 0.4970(2) 0.8336(3) 0.6890(3) 0.0361(10) Uani 1 1 d . . . . .
C3' C 0.5601(2) 0.8140(3) 0.7107(3) 0.0377(10) Uani 1 1 d . . . . .
H3'A H 0.5702 0.7885 0.7688 0.045 Uiso 1 1 calc R U . . .
C4' C 0.6086(2) 0.8311(3) 0.6487(3) 0.0351(10) Uani 1 1 d . . . . .
H4'A H 0.6514 0.8167 0.6652 0.042 Uiso 1 1 calc R U . . .
C5' C 0.5963(2) 0.8686(3) 0.5633(3) 0.0350(10) Uani 1 1 d . . . . .
C6' C 0.5329(2) 0.8918(3) 0.5430(3) 0.0387(10) Uani 1 1 d . . . . .
H6'A H 0.5228 0.9201 0.4861 0.046 Uiso 1 1 calc R U . . .
C7' C 0.4846(2) 0.8737(3) 0.6053(4) 0.0401(11) Uani 1 1 d . . . . .
H7'A H 0.4418 0.8895 0.5897 0.048 Uiso 1 1 calc R U . . .
C8' C 0.6469(2) 0.8772(3) 0.4941(3) 0.0333(9) Uani 1 1 d . . . . .
C9' C 0.6340(2) 0.8576(3) 0.4024(3) 0.0378(10) Uani 1 1 d . . . . .
H9'A H 0.5911 0.8468 0.3840 0.045 Uiso 1 1 calc R U . . .
C10' C 0.6816(2) 0.8537(3) 0.3391(3) 0.0397(10) Uani 1 1 d . . . . .
H10B H 0.6711 0.8395 0.2779 0.048 Uiso 1 1 calc R U . . .
C11' C 0.7453(2) 0.8702(3) 0.3625(3) 0.0372(10) Uani 1 1 d . . . . .
C12' C 0.7581(2) 0.8922(3) 0.4506(4) 0.0396(10) Uani 1 1 d . . . . .
H12B H 0.8009 0.9055 0.4678 0.047 Uiso 1 1 calc R U . . .
C13' C 0.7104(2) 0.8958(3) 0.5164(3) 0.0361(10) Uani 1 1 d . . . . .
H13B H 0.7214 0.9111 0.5772 0.043 Uiso 1 1 calc R U . . .
C14' C 0.7990(2) 0.8597(3) 0.2938(4) 0.0440(11) Uani 1 1 d . . . . .
H14C H 0.8403 0.8618 0.3263 0.053 Uiso 1 1 calc R U . . .
H14D H 0.7977 0.9158 0.2520 0.053 Uiso 1 1 calc R U . . .
C15' C 0.8107(2) 0.6530(3) 0.3102(3) 0.0387(10) Uani 1 1 d . . . . .
H15C H 0.8218 0.5925 0.2777 0.046 Uiso 1 1 calc R U . . .
H15D H 0.8483 0.6719 0.3469 0.046 Uiso 1 1 calc R U . . .
C16' C 0.7558(2) 0.6315(3) 0.3740(3) 0.0321(9) Uani 1 1 d . . . . .
C17' C 0.6987(2) 0.5923(3) 0.3402(3) 0.0340(9) Uani 1 1 d . . . . .
H17B H 0.6960 0.5742 0.2783 0.041 Uiso 1 1 calc R U . . .
C18' C 0.6468(2) 0.5798(3) 0.3955(3) 0.0318(9) Uani 1 1 d . . . . .
H18B H 0.6081 0.5554 0.3708 0.038 Uiso 1 1 calc R U . . .
C19' C 0.64994(19) 0.6025(3) 0.4882(3) 0.0299(9) Uani 1 1 d . . . . .
C20' C 0.7077(2) 0.6374(3) 0.5214(3) 0.0353(9) Uani 1 1 d . . . . .
H20B H 0.7116 0.6516 0.5842 0.042 Uiso 1 1 calc R U . . .
C21' C 0.7597(2) 0.6518(3) 0.4647(3) 0.0355(9) Uani 1 1 d . . . . .
H21B H 0.7985 0.6762 0.4892 0.043 Uiso 1 1 calc R U . . .
C22' C 0.59403(19) 0.5943(3) 0.5475(3) 0.0316(9) Uani 1 1 d . . . . .
C23' C 0.5993(2) 0.5593(3) 0.6370(3) 0.0352(9) Uani 1 1 d . . . . .
H23B H 0.6390 0.5342 0.6574 0.042 Uiso 1 1 calc R U . . .
C24' C 0.5478(2) 0.5607(3) 0.6959(3) 0.0392(10) Uani 1 1 d . . . . .
H24B H 0.5523 0.5366 0.7559 0.047 Uiso 1 1 calc R U . . .
C25' C 0.4892(2) 0.5978(3) 0.6666(3) 0.0370(10) Uani 1 1 d . . . . .
C26' C 0.4828(2) 0.6270(3) 0.5788(4) 0.0413(11) Uani 1 1 d . . . . .
H26B H 0.4424 0.6488 0.5579 0.050 Uiso 1 1 calc R U . . .
C27' C 0.5334(2) 0.6257(3) 0.5199(3) 0.0377(10) Uani 1 1 d . . . . .
H27B H 0.5273 0.6465 0.4592 0.045 Uiso 1 1 calc R U . . .
C28' C 0.4346(2) 0.6074(4) 0.7345(4) 0.0463(12) Uani 1 1 d . . . . .
H28C H 0.4286 0.5444 0.7655 0.056 Uiso 1 1 calc R U . . .
H28D H 0.3947 0.6224 0.7012 0.056 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 C28 1.830(5) . ?
S1 C1 1.830(4) . ?
S2 C14 1.830(5) . ?
S2 C15 1.831(5) . ?
C1 C2 1.509(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.392(7) . ?
C2 C7 1.385(6) . ?
C3 C4 1.387(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.389(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.401(6) . ?
C5 C8 1.486(6) . ?
C6 C7 1.387(6) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.388(6) . ?
C8 C9 1.398(6) . ?
C9 C10 1.391(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.382(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.399(6) . ?
C11 C14 1.508(6) . ?
C12 C13 1.374(7) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.508(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.393(6) . ?
C16 C21 1.388(7) . ?
C17 C18 1.374(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.392(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.404(6) . ?
C19 C22 1.473(6) . ?
C20 C21 1.393(7) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.398(6) . ?
C22 C27 1.403(6) . ?
C23 C24 1.390(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.392(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.397(7) . ?
C25 C28 1.495(6) . ?
C26 C27 1.387(6) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
S1' C28' 1.821(5) . ?
S1' C1' 1.823(5) . ?
S2' C14' 1.834(5) . ?
S2' C15' 1.828(5) . ?
C1' C2' 1.504(7) . ?
C1' H1'A 0.9900 . ?
C1' H1'B 0.9900 . ?
C2' C7' 1.379(7) . ?
C2' C3' 1.385(6) . ?
C3' C4' 1.389(6) . ?
C3' H3'A 0.9500 . ?
C4' C5' 1.386(6) . ?
C4' H4'A 0.9500 . ?
C5' C6' 1.397(6) . ?
C5' C8' 1.478(7) . ?
C6' C7' 1.390(7) . ?
C6' H6'A 0.9500 . ?
C7' H7'A 0.9500 . ?
C8' C13' 1.394(6) . ?
C8' C9' 1.405(7) . ?
C9' C10' 1.368(7) . ?
C9' H9'A 0.9500 . ?
C10' C11' 1.396(6) . ?
C10' H10B 0.9500 . ?
C11' C12' 1.361(7) . ?
C11' C14' 1.523(7) . ?
C12' C13' 1.394(7) . ?
C12' H12B 0.9500 . ?
C13' H13B 0.9500 . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C15' C16' 1.515(6) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16' C21' 1.370(7) . ?
C16' C17' 1.404(6) . ?
C17' C18' 1.369(6) . ?
C17' H17B 0.9500 . ?
C18' C19' 1.405(6) . ?
C18' H18B 0.9500 . ?
C19' C20' 1.390(6) . ?
C19' C22' 1.467(6) . ?
C20' C21' 1.388(6) . ?
C20' H20B 0.9500 . ?
C21' H21B 0.9500 . ?
C22' C23' 1.411(6) . ?
C22' C27' 1.401(6) . ?
C23' C24' 1.385(6) . ?
C23' H23B 0.9500 . ?
C24' C25' 1.398(7) . ?
C24' H24B 0.9500 . ?
C25' C26' 1.363(7) . ?
C25' C28' 1.527(7) . ?
C26' C27' 1.371(7) . ?
C26' H26B 0.9500 . ?
C27' H27B 0.9500 . ?
C28' H28C 0.9900 . ?
C28' H28D 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
C28 S1 C1 102.1(2) . . ?
C14 S2 C15 102.1(2) . . ?
C2 C1 S1 115.4(3) . . ?
C2 C1 H1A 108.4 . . ?
S1 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
S1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C3 C2 C7 118.7(4) . . ?
C3 C2 C1 120.0(4) . . ?
C7 C2 C1 121.4(4) . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 122.1(4) . . ?
C3 C4 H4A 118.9 . . ?
C5 C4 H4A 118.9 . . ?
C4 C5 C6 116.8(4) . . ?
C4 C5 C8 122.1(4) . . ?
C6 C5 C8 121.0(4) . . ?
C7 C6 C5 121.6(4) . . ?
C7 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
C6 C7 C2 120.6(4) . . ?
C6 C7 H7A 119.7 . . ?
C2 C7 H7A 119.7 . . ?
C13 C8 C9 117.8(4) . . ?
C13 C8 C5 120.9(4) . . ?
C9 C8 C5 121.2(4) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C10 C11 C12 117.7(4) . . ?
C10 C11 C14 120.6(4) . . ?
C12 C11 C14 121.7(4) . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C8 121.5(4) . . ?
C12 C13 H13A 119.2 . . ?
C8 C13 H13A 119.2 . . ?
C11 C14 S2 115.4(3) . . ?
C11 C14 H14A 108.4 . . ?
S2 C14 H14A 108.4 . . ?
C11 C14 H14B 108.4 . . ?
S2 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 S2 114.0(3) . . ?
C16 C15 H15A 108.7 . . ?
S2 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
S2 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C21 118.6(4) . . ?
C17 C16 C15 121.3(4) . . ?
C21 C16 C15 120.1(4) . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 121.2(4) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C18 C19 C20 117.6(4) . . ?
C18 C19 C22 122.7(4) . . ?
C20 C19 C22 119.6(4) . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C20 C21 C16 120.2(4) . . ?
C20 C21 H21A 119.9 . . ?
C16 C21 H21A 119.9 . . ?
C23 C22 C27 117.3(4) . . ?
C23 C22 C19 122.6(4) . . ?
C27 C22 C19 119.9(4) . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 H24A 119.5 . . ?
C25 C24 H24A 119.5 . . ?
C24 C25 C26 118.1(4) . . ?
C24 C25 C28 121.4(4) . . ?
C26 C25 C28 120.5(4) . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C26 C27 C22 121.3(4) . . ?
C26 C27 H27A 119.4 . . ?
C22 C27 H27A 119.4 . . ?
C25 C28 S1 115.0(3) . . ?
C25 C28 H28A 108.5 . . ?
S1 C28 H28A 108.5 . . ?
C25 C28 H28B 108.5 . . ?
S1 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C28' S1' C1' 101.5(3) . . ?
C14' S2' C15' 103.3(2) . . ?
C2' C1' S1' 117.3(3) . . ?
C2' C1' H1'A 108.0 . . ?
S1' C1' H1'A 108.0 . . ?
C2' C1' H1'B 108.0 . . ?
S1' C1' H1'B 108.0 . . ?
H1'A C1' H1'B 107.2 . . ?
C7' C2' C3' 117.7(4) . . ?
C7' C2' C1' 119.2(4) . . ?
C3' C2' C1' 123.1(4) . . ?
C2' C3' C4' 120.8(4) . . ?
C2' C3' H3'A 119.6 . . ?
C4' C3' H3'A 119.6 . . ?
C3' C4' C5' 121.8(4) . . ?
C3' C4' H4'A 119.1 . . ?
C5' C4' H4'A 119.1 . . ?
C6' C5' C4' 117.2(4) . . ?
C6' C5' C8' 120.9(4) . . ?
C4' C5' C8' 121.7(4) . . ?
C5' C6' C7' 120.6(5) . . ?
C5' C6' H6'A 119.7 . . ?
C7' C6' H6'A 119.7 . . ?
C2' C7' C6' 121.8(4) . . ?
C2' C7' H7'A 119.1 . . ?
C6' C7' H7'A 119.1 . . ?
C13' C8' C9' 116.5(4) . . ?
C13' C8' C5' 122.4(4) . . ?
C9' C8' C5' 120.9(4) . . ?
C10' C9' C8' 121.7(4) . . ?
C10' C9' H9'A 119.2 . . ?
C8' C9' H9'A 119.2 . . ?
C9' C10' C11' 121.4(5) . . ?
C9' C10' H10B 119.3 . . ?
C11' C10' H10B 119.3 . . ?
C12' C11' C10' 117.4(4) . . ?
C12' C11' C14' 120.8(4) . . ?
C10' C11' C14' 121.7(4) . . ?
C11' C12' C13' 122.2(4) . . ?
C11' C12' H12B 118.9 . . ?
C13' C12' H12B 118.9 . . ?
C12' C13' C8' 120.8(4) . . ?
C12' C13' H13B 119.6 . . ?
C8' C13' H13B 119.6 . . ?
C11' C14' S2' 114.5(3) . . ?
C11' C14' H14C 108.6 . . ?
S2' C14' H14C 108.6 . . ?
C11' C14' H14D 108.6 . . ?
S2' C14' H14D 108.6 . . ?
H14C C14' H14D 107.6 . . ?
C16' C15' S2' 115.6(3) . . ?
C16' C15' H15C 108.4 . . ?
S2' C15' H15C 108.4 . . ?
C16' C15' H15D 108.4 . . ?
S2' C15' H15D 108.4 . . ?
H15C C15' H15D 107.5 . . ?
C21' C16' C17' 118.4(4) . . ?
C21' C16' C15' 121.6(4) . . ?
C17' C16' C15' 120.0(4) . . ?
C18' C17' C16' 120.9(4) . . ?
C18' C17' H17B 119.6 . . ?
C16' C17' H17B 119.6 . . ?
C17' C18' C19' 121.0(4) . . ?
C17' C18' H18B 119.5 . . ?
C19' C18' H18B 119.5 . . ?
C20' C19' C18' 117.4(4) . . ?
C20' C19' C22' 120.7(4) . . ?
C18' C19' C22' 121.8(4) . . ?
C21' C20' C19' 121.3(4) . . ?
C21' C20' H20B 119.3 . . ?
C19' C20' H20B 119.3 . . ?
C20' C21' C16' 120.9(4) . . ?
C20' C21' H21B 119.5 . . ?
C16' C21' H21B 119.5 . . ?
C23' C22' C27' 116.6(4) . . ?
C23' C22' C19' 121.6(4) . . ?
C27' C22' C19' 121.7(4) . . ?
C24' C23' C22' 121.5(4) . . ?
C24' C23' H23B 119.2 . . ?
C22' C23' H23B 119.2 . . ?
C23' C24' C25' 119.6(4) . . ?
C23' C24' H24B 120.2 . . ?
C25' C24' H24B 120.2 . . ?
C26' C25' C24' 119.2(4) . . ?
C26' C25' C28' 121.7(4) . . ?
C24' C25' C28' 119.1(5) . . ?
C27' C26' C25' 121.5(4) . . ?
C27' C26' H26B 119.2 . . ?
C25' C26' H26B 119.3 . . ?
C26' C27' C22' 121.4(5) . . ?
C26' C27' H27B 119.3 . . ?
C22' C27' H27B 119.3 . . ?
C25' C28' S1' 113.5(3) . . ?
C25' C28' H28C 108.9 . . ?
S1' C28' H28C 108.9 . . ?
C25' C28' H28D 108.9 . . ?
S1' C28' H28D 108.9 . . ?
H28C C28' H28D 107.7 . . ?

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
C28 S1 C1 C2 -65.2(4) . . . . ?
S1 C1 C2 C3 129.8(4) . . . . ?
S1 C1 C2 C7 -50.1(5) . . . . ?
C7 C2 C3 C4 2.2(6) . . . . ?
C1 C2 C3 C4 -177.7(4) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C6 -1.9(6) . . . . ?
C3 C4 C5 C8 173.9(4) . . . . ?
C4 C5 C6 C7 1.7(6) . . . . ?
C8 C5 C6 C7 -174.2(4) . . . . ?
C5 C6 C7 C2 0.4(6) . . . . ?
C3 C2 C7 C6 -2.4(6) . . . . ?
C1 C2 C7 C6 177.6(4) . . . . ?
C4 C5 C8 C13 -34.5(6) . . . . ?
C6 C5 C8 C13 141.2(4) . . . . ?
C4 C5 C8 C9 149.5(4) . . . . ?
C6 C5 C8 C9 -34.8(5) . . . . ?
C13 C8 C9 C10 -2.5(6) . . . . ?
C5 C8 C9 C10 173.6(4) . . . . ?
C8 C9 C10 C11 0.9(7) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C9 C10 C11 C14 -177.9(4) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
C14 C11 C12 C13 178.1(4) . . . . ?
C11 C12 C13 C8 -1.4(7) . . . . ?
C9 C8 C13 C12 2.7(6) . . . . ?
C5 C8 C13 C12 -173.4(4) . . . . ?
C10 C11 C14 S2 128.1(4) . . . . ?
C12 C11 C14 S2 -50.2(6) . . . . ?
C15 S2 C14 C11 -64.4(4) . . . . ?
C14 S2 C15 C16 75.9(4) . . . . ?
S2 C15 C16 C17 61.1(5) . . . . ?
S2 C15 C16 C21 -118.5(4) . . . . ?
C21 C16 C17 C18 3.4(6) . . . . ?
C15 C16 C17 C18 -176.2(4) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 C20 -3.2(6) . . . . ?
C17 C18 C19 C22 172.4(4) . . . . ?
C18 C19 C20 C21 2.9(6) . . . . ?
C22 C19 C20 C21 -172.8(4) . . . . ?
C19 C20 C21 C16 0.6(6) . . . . ?
C17 C16 C21 C20 -3.7(6) . . . . ?
C15 C16 C21 C20 175.9(4) . . . . ?
C18 C19 C22 C23 138.5(4) . . . . ?
C20 C19 C22 C23 -46.1(5) . . . . ?
C18 C19 C22 C27 -46.3(5) . . . . ?
C20 C19 C22 C27 129.2(4) . . . . ?
C27 C22 C23 C24 -3.3(6) . . . . ?
C19 C22 C23 C24 172.1(4) . . . . ?
C22 C23 C24 C25 -0.9(6) . . . . ?
C23 C24 C25 C26 3.7(6) . . . . ?
C23 C24 C25 C28 -173.5(4) . . . . ?
C24 C25 C26 C27 -2.5(6) . . . . ?
C28 C25 C26 C27 174.8(4) . . . . ?
C25 C26 C27 C22 -1.8(6) . . . . ?
C23 C22 C27 C26 4.6(6) . . . . ?
C19 C22 C27 C26 -170.9(4) . . . . ?
C24 C25 C28 S1 61.5(5) . . . . ?
C26 C25 C28 S1 -115.7(4) . . . . ?
C1 S1 C28 C25 76.3(4) . . . . ?
C28' S1' C1' C2' -73.5(4) . . . . ?
S1' C1' C2' C7' 142.7(4) . . . . ?
S1' C1' C2' C3' -35.7(6) . . . . ?
C7' C2' C3' C4' -2.3(6) . . . . ?
C1' C2' C3' C4' 176.2(4) . . . . ?
C2' C3' C4' C5' 0.3(7) . . . . ?
C3' C4' C5' C6' 2.1(6) . . . . ?
C3' C4' C5' C8' -173.5(4) . . . . ?
C4' C5' C6' C7' -2.5(6) . . . . ?
C8' C5' C6' C7' 173.1(4) . . . . ?
C3' C2' C7' C6' 1.8(7) . . . . ?
C1' C2' C7' C6' -176.7(4) . . . . ?
C5' C6' C7' C2' 0.6(7) . . . . ?
C6' C5' C8' C13' 152.0(4) . . . . ?
C4' C5' C8' C13' -32.6(6) . . . . ?
C6' C5' C8' C9' -34.2(6) . . . . ?
C4' C5' C8' C9' 141.2(4) . . . . ?
C13' C8' C9' C10' 2.2(6) . . . . ?
C5' C8' C9' C10' -172.0(4) . . . . ?
C8' C9' C10' C11' -0.8(7) . . . . ?
C9' C10' C11' C12' -1.2(7) . . . . ?
C9' C10' C11' C14' 176.0(4) . . . . ?
C10' C11' C12' C13' 1.7(7) . . . . ?
C14' C11' C12' C13' -175.5(4) . . . . ?
C11' C12' C13' C8' -0.3(6) . . . . ?
C9' C8' C13' C12' -1.7(6) . . . . ?
C5' C8' C13' C12' 172.4(4) . . . . ?
C12' C11' C14' S2' 129.6(4) . . . . ?
C10' C11' C14' S2' -47.5(6) . . . . ?
C15' S2' C14' C11' -66.6(4) . . . . ?
C14' S2' C15' C16' 73.8(4) . . . . ?
S2' C15' C16' C21' -112.9(4) . . . . ?
S2' C15' C16' C17' 65.4(5) . . . . ?
C21' C16' C17' C18' 3.7(6) . . . . ?
C15' C16' C17' C18' -174.6(4) . . . . ?
C16' C17' C18' C19' -2.3(6) . . . . ?
C17' C18' C19' C20' -0.4(6) . . . . ?
C17' C18' C19' C22' 176.9(4) . . . . ?
C18' C19' C20' C21' 1.8(6) . . . . ?
C22' C19' C20' C21' -175.5(4) . . . . ?
C19' C20' C21' C16' -0.5(6) . . . . ?
C17' C16' C21' C20' -2.3(6) . . . . ?
C15' C16' C21' C20' 176.0(4) . . . . ?
C20' C19' C22' C23' -41.7(5) . . . . ?
C18' C19' C22' C23' 141.1(4) . . . . ?
C20' C19' C22' C27' 134.7(4) . . . . ?
C18' C19' C22' C27' -42.5(5) . . . . ?
C27' C22' C23' C24' -3.2(6) . . . . ?
C19' C22' C23' C24' 173.4(4) . . . . ?
C22' C23' C24' C25' -0.2(6) . . . . ?
C23' C24' C25' C26' 3.6(6) . . . . ?
C23' C24' C25' C28' -174.5(4) . . . . ?
C24' C25' C26' C27' -3.5(7) . . . . ?
C28' C25' C26' C27' 174.6(4) . . . . ?
C25' C26' C27' C22' -0.1(7) . . . . ?
C23' C22' C27' C26' 3.4(6) . . . . ?
C19' C22' C27' C26' -173.2(4) . . . . ?
C26' C25' C28' S1' -108.7(5) . . . . ?
C24' C25' C28' S1' 69.3(5) . . . . ?
C1' S1' C28' C25' 69.2(4) . . . . ?

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
C15 H15B S2' 0.99 2.99 3.975(5) 173.0 4_476
C15' H15D S2 0.99 3.00 3.971(5) 166.9 1_655

_refine_diff_density_max         0.853
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.089

