# 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_lis7
_database_code_depnum_ccdc_archive 'CCDC 1898730'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            '3l in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H20 Br Cl N2 O3 S'
_chemical_formula_weight         543.85

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.2022(8)
_cell_length_b                   10.4755(9)
_cell_length_c                   11.8300(10)
_cell_angle_alpha                74.3668(12)
_cell_angle_beta                 67.2826(12)
_cell_angle_gamma                79.7541(12)
_cell_volume                     1119.20(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8890
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      29.85

_exptl_crystal_description       plank
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    2.081
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8810
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32762
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.914
_diffrn_reflns_theta_max         32.382
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7616
_reflns_number_gt                5779
_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    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0308P)²+0.4339P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7616
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.51214(15) 0.28181(15) 0.41413(14) 0.0208(3) Uani 1 1 d . . . . .
C2 C 0.38101(17) 0.23807(16) 0.50440(16) 0.0174(3) Uani 1 1 d . . . . .
C3 C 0.39060(17) 0.21744(17) 0.63119(16) 0.0181(3) Uani 1 1 d . . . . .
C4 C 0.5171(2) 0.1248(2) 0.6492(2) 0.0264(4) Uani 1 1 d . . . . .
H4A H 0.512(2) 0.086(2) 0.731(2) 0.032 Uiso 1 1 d . U . . .
H4B H 0.565(2) 0.072(2) 0.589(2) 0.032 Uiso 1 1 d . U . . .
C5 C 0.53121(19) 0.27093(19) 0.60715(18) 0.0228(4) Uani 1 1 d . . . . .
H5 H 0.536(2) 0.317(2) 0.660(2) 0.027 Uiso 1 1 d . U . . .
C6 C 0.60011(19) 0.32643(19) 0.46803(18) 0.0238(4) Uani 1 1 d . . . . .
H6A H 0.596626 0.424707 0.448938 0.029 Uiso 1 1 calc R U . . .
H6B H 0.700593 0.289897 0.435744 0.029 Uiso 1 1 calc R U . . .
N7 N 0.27829(15) 0.22819(15) 0.47235(14) 0.0205(3) Uani 1 1 d . . . . .
C11 C 0.16351(17) 0.15253(17) 0.55352(16) 0.0185(3) Uani 1 1 d . . . . .
C12 C 0.02324(18) 0.20144(17) 0.55962(16) 0.0191(3) Uani 1 1 d . . . . .
C13 C -0.08851(18) 0.11922(17) 0.62482(17) 0.0204(3) Uani 1 1 d . . . . .
H13 H -0.182932 0.152751 0.629642 0.024 Uiso 1 1 calc R U . . .
C14 C -0.06173(18) -0.01064(17) 0.68217(16) 0.0197(3) Uani 1 1 d . . . . .
C15 C 0.07466(18) -0.05983(18) 0.68068(17) 0.0220(4) Uani 1 1 d . . . . .
H15 H 0.091614 -0.148540 0.722926 0.026 Uiso 1 1 calc R U . . .
C16 C 0.18574(18) 0.02197(18) 0.61686(17) 0.0213(4) Uani 1 1 d . . . . .
H16 H 0.278844 -0.011484 0.616203 0.026 Uiso 1 1 calc R U . . .
C17 C -0.0079(2) 0.33876(19) 0.49727(19) 0.0281(4) Uani 1 1 d . . . . .
H17 H 0.069919 0.391734 0.447964 0.034 Uiso 1 1 calc R U . . .
O17 O -0.12735(15) 0.38850(14) 0.50514(15) 0.0375(4) Uani 1 1 d . . . . .
Br1 Br -0.21198(2) -0.12466(2) 0.75957(2) 0.02699(6) Uani 1 1 d . . . . .
C21 C 0.25787(17) 0.23759(17) 0.74069(16) 0.0183(3) Uani 1 1 d . . . . .
C22 C 0.17937(18) 0.36066(18) 0.73595(17) 0.0209(3) Uani 1 1 d . . . . .
H22 H 0.206986 0.429632 0.662414 0.025 Uiso 1 1 calc R U . . .
C23 C 0.06060(19) 0.38184(19) 0.83935(19) 0.0256(4) Uani 1 1 d . . . . .
C24 C 0.0162(2) 0.2833(2) 0.94731(19) 0.0324(5) Uani 1 1 d . . . . .
H24 H -0.065152 0.299748 1.017555 0.039 Uiso 1 1 calc R U . . .
C25 C 0.0929(2) 0.1603(2) 0.95073(19) 0.0331(5) Uani 1 1 d . . . . .
H25 H 0.062995 0.090913 1.023589 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2135(2) 0.13715(19) 0.84836(18) 0.0268(4) Uani 1 1 d . . . . .
H26 H 0.265633 0.052386 0.852073 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl -0.03153(6) 0.53953(5) 0.83410(6) 0.03976(13) Uani 1 1 d . . . . .
S1 S 0.56663(4) 0.29382(4) 0.25991(4) 0.02040(9) Uani 1 1 d . . . . .
O11 O 0.50095(15) 0.19652(13) 0.24033(13) 0.0287(3) Uani 1 1 d . . . . .
O12 O 0.71891(13) 0.28865(14) 0.21715(13) 0.0310(3) Uani 1 1 d . . . . .
C31 C 0.50531(18) 0.45475(17) 0.19765(16) 0.0202(3) Uani 1 1 d . . . . .
C32 C 0.3600(2) 0.4866(2) 0.2239(2) 0.0302(4) Uani 1 1 d . . . . .
H32 H 0.293928 0.421797 0.273698 0.036 Uiso 1 1 calc R U . . .
C33 C 0.3132(2) 0.6144(2) 0.1761(2) 0.0349(5) Uani 1 1 d . . . . .
H33 H 0.213820 0.637591 0.195359 0.042 Uiso 1 1 calc R U . . .
C34 C 0.4083(2) 0.70939(19) 0.10048(18) 0.0303(4) Uani 1 1 d . . . . .
C35 C 0.5532(2) 0.6744(2) 0.07398(19) 0.0338(5) Uani 1 1 d . . . . .
H35 H 0.619477 0.738368 0.021882 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6029(2) 0.5473(2) 0.12243(18) 0.0276(4) Uani 1 1 d . . . . .
H36 H 0.702132 0.524345 0.104273 0.033 Uiso 1 1 calc R U . . .
C38 C 0.3554(3) 0.8479(2) 0.0489(2) 0.0456(6) Uani 1 1 d . . . . .
H38A H 0.426534 0.884501 -0.032430 0.068 Uiso 1 1 calc R U . . .
H38B H 0.339570 0.904475 0.107611 0.068 Uiso 1 1 calc R U . . .
H38C H 0.265597 0.844947 0.037989 0.068 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
N1 C2 1.411(2) . ?
N1 C6 1.477(2) . ?
N1 S1 1.6647(15) . ?
C2 N7 1.273(2) . ?
C2 C3 1.496(2) . ?
C3 C21 1.499(2) . ?
C3 C4 1.519(2) . ?
C3 C5 1.529(2) . ?
C4 C5 1.492(3) . ?
C4 H4A 0.93(2) . ?
C4 H4B 0.94(2) . ?
C5 C6 1.509(3) . ?
C5 H5 0.90(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N7 C11 1.405(2) . ?
C11 C16 1.397(2) . ?
C11 C12 1.412(2) . ?
C12 C13 1.396(2) . ?
C12 C17 1.470(3) . ?
C13 C14 1.378(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(2) . ?
C14 Br1 1.8954(17) . ?
C15 C16 1.387(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O17 1.216(2) . ?
C17 H17 0.9500 . ?
C21 C22 1.391(2) . ?
C21 C26 1.392(2) . ?
C22 C23 1.385(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(3) . ?
C23 Cl1 1.747(2) . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
S1 O11 1.4254(14) . ?
S1 O12 1.4318(13) . ?
S1 C31 1.7571(18) . ?
C31 C36 1.385(2) . ?
C31 C32 1.390(2) . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(3) . ?
C34 C38 1.506(3) . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
C2 N1 C6 113.22(14) . . ?
C2 N1 S1 126.33(12) . . ?
C6 N1 S1 120.35(11) . . ?
N7 C2 N1 121.39(16) . . ?
N7 C2 C3 131.11(15) . . ?
N1 C2 C3 107.41(14) . . ?
C2 C3 C21 119.24(14) . . ?
C2 C3 C4 114.43(15) . . ?
C21 C3 C4 121.40(16) . . ?
C2 C3 C5 105.48(14) . . ?
C21 C3 C5 122.40(15) . . ?
C4 C3 C5 58.59(12) . . ?
C5 C4 C3 61.02(12) . . ?
C5 C4 H4A 116.4(14) . . ?
C3 C4 H4A 117.4(14) . . ?
C5 C4 H4B 117.6(14) . . ?
C3 C4 H4B 116.7(13) . . ?
H4A C4 H4B 116.3(19) . . ?
C4 C5 C6 117.31(16) . . ?
C4 C5 C3 60.38(12) . . ?
C6 C5 C3 108.67(15) . . ?
C4 C5 H5 120.0(14) . . ?
C6 C5 H5 117.5(14) . . ?
C3 C5 H5 119.6(14) . . ?
N1 C6 C5 102.97(14) . . ?
N1 C6 H6A 111.2 . . ?
C5 C6 H6A 111.2 . . ?
N1 C6 H6B 111.2 . . ?
C5 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
C2 N7 C11 122.16(15) . . ?
C16 C11 N7 121.39(15) . . ?
C16 C11 C12 118.23(15) . . ?
N7 C11 C12 119.87(16) . . ?
C13 C12 C11 120.24(16) . . ?
C13 C12 C17 118.81(16) . . ?
C11 C12 C17 120.95(15) . . ?
C14 C13 C12 119.93(16) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.85(16) . . ?
C13 C14 Br1 119.37(13) . . ?
C15 C14 Br1 119.75(13) . . ?
C16 C15 C14 119.31(16) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C11 121.36(16) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
O17 C17 C12 123.81(17) . . ?
O17 C17 H17 118.1 . . ?
C12 C17 H17 118.1 . . ?
C22 C21 C26 119.22(16) . . ?
C22 C21 C3 119.25(15) . . ?
C26 C21 C3 121.51(16) . . ?
C23 C22 C21 119.46(17) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 121.88(18) . . ?
C24 C23 Cl1 119.40(14) . . ?
C22 C23 Cl1 118.69(15) . . ?
C23 C24 C25 118.48(18) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C24 C25 C26 120.64(19) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 120.30(18) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
O11 S1 O12 119.65(9) . . ?
O11 S1 N1 107.71(8) . . ?
O12 S1 N1 104.97(8) . . ?
O11 S1 C31 110.38(9) . . ?
O12 S1 C31 107.53(8) . . ?
N1 S1 C31 105.66(8) . . ?
C36 C31 C32 121.15(17) . . ?
C36 C31 S1 119.37(14) . . ?
C32 C31 S1 119.48(14) . . ?
C33 C32 C31 118.78(18) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 121.4(2) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C35 118.67(18) . . ?
C33 C34 C38 120.7(2) . . ?
C35 C34 C38 120.7(2) . . ?
C36 C35 C34 121.07(18) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C31 C36 C35 118.90(19) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 N7 162.09(16) . . . . ?
S1 N1 C2 N7 -14.4(2) . . . . ?
C6 N1 C2 C3 -14.81(19) . . . . ?
S1 N1 C2 C3 168.71(12) . . . . ?
N7 C2 C3 C21 -26.7(3) . . . . ?
N1 C2 C3 C21 149.81(15) . . . . ?
N7 C2 C3 C4 128.8(2) . . . . ?
N1 C2 C3 C4 -54.67(19) . . . . ?
N7 C2 C3 C5 -169.07(18) . . . . ?
N1 C2 C3 C5 7.42(18) . . . . ?
C2 C3 C4 C5 93.80(16) . . . . ?
C21 C3 C4 C5 -111.27(18) . . . . ?
C3 C4 C5 C6 -96.94(17) . . . . ?
C2 C3 C5 C4 -109.49(16) . . . . ?
C21 C3 C5 C4 109.61(19) . . . . ?
C2 C3 C5 C6 1.92(19) . . . . ?
C21 C3 C5 C6 -138.98(17) . . . . ?
C4 C3 C5 C6 111.41(18) . . . . ?
C2 N1 C6 C5 15.47(19) . . . . ?
S1 N1 C6 C5 -167.81(12) . . . . ?
C4 C5 C6 N1 55.7(2) . . . . ?
C3 C5 C6 N1 -9.90(19) . . . . ?
N1 C2 N7 C11 162.25(15) . . . . ?
C3 C2 N7 C11 -21.7(3) . . . . ?
C2 N7 C11 C16 -49.2(2) . . . . ?
C2 N7 C11 C12 139.25(17) . . . . ?
C16 C11 C12 C13 -1.7(3) . . . . ?
N7 C11 C12 C13 170.19(16) . . . . ?
C16 C11 C12 C17 178.73(17) . . . . ?
N7 C11 C12 C17 -9.4(3) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C17 C12 C13 C14 178.84(17) . . . . ?
C12 C13 C14 C15 2.8(3) . . . . ?
C12 C13 C14 Br1 -175.35(13) . . . . ?
C13 C14 C15 C16 -2.2(3) . . . . ?
Br1 C14 C15 C16 175.89(14) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
N7 C11 C16 C15 -169.50(16) . . . . ?
C12 C11 C16 C15 2.2(3) . . . . ?
C13 C12 C17 O17 4.6(3) . . . . ?
C11 C12 C17 O17 -175.74(19) . . . . ?
C2 C3 C21 C22 -58.6(2) . . . . ?
C4 C3 C21 C22 147.66(17) . . . . ?
C5 C3 C21 C22 77.3(2) . . . . ?
C2 C3 C21 C26 123.19(19) . . . . ?
C4 C3 C21 C26 -30.6(3) . . . . ?
C5 C3 C21 C26 -101.0(2) . . . . ?
C26 C21 C22 C23 1.5(3) . . . . ?
C3 C21 C22 C23 -176.82(16) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C21 C22 C23 Cl1 177.03(14) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
Cl1 C23 C24 C25 -178.29(16) . . . . ?
C23 C24 C25 C26 1.1(3) . . . . ?
C22 C21 C26 C25 -0.8(3) . . . . ?
C3 C21 C26 C25 177.40(18) . . . . ?
C24 C25 C26 C21 -0.4(3) . . . . ?
C2 N1 S1 O11 -28.66(17) . . . . ?
C6 N1 S1 O11 155.09(14) . . . . ?
C2 N1 S1 O12 -157.18(15) . . . . ?
C6 N1 S1 O12 26.56(16) . . . . ?
C2 N1 S1 C31 89.32(16) . . . . ?
C6 N1 S1 C31 -86.93(15) . . . . ?
O11 S1 C31 C36 -132.22(15) . . . . ?
O12 S1 C31 C36 -0.09(18) . . . . ?
N1 S1 C31 C36 111.61(16) . . . . ?
O11 S1 C31 C32 47.27(18) . . . . ?
O12 S1 C31 C32 179.39(16) . . . . ?
N1 S1 C31 C32 -68.90(17) . . . . ?
C36 C31 C32 C33 -1.7(3) . . . . ?
S1 C31 C32 C33 178.83(17) . . . . ?
C31 C32 C33 C34 1.6(3) . . . . ?
C32 C33 C34 C35 -0.6(3) . . . . ?
C32 C33 C34 C38 179.8(2) . . . . ?
C33 C34 C35 C36 -0.4(3) . . . . ?
C38 C34 C35 C36 179.2(2) . . . . ?
C32 C31 C36 C35 0.7(3) . . . . ?
S1 C31 C36 C35 -179.82(15) . . . . ?
C34 C35 C36 C31 0.4(3) . . . . ?

_refine_diff_density_max         0.433
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_lis6
_database_code_depnum_ccdc_archive 'CCDC 1898731'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            '3o in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H30 N2 O3 S'
_chemical_formula_weight         486.61

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'

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

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

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

_cell_length_a                   6.6070(15)
_cell_length_b                   10.215(2)
_cell_length_c                   18.879(4)
_cell_angle_alpha                80.717(5)
_cell_angle_beta                 82.997(5)
_cell_angle_gamma                83.968(5)
_cell_volume                     1243.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1596
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      20.64

_exptl_crystal_description       plank
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    0.164
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7595
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12508
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.028
_diffrn_reflns_theta_max         23.289
_diffrn_reflns_theta_full        23.289
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3582
_reflns_number_gt                2279
_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    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0676P)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         3582
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1293
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 0.12135(14) 0.80765(10) 0.32603(6) 0.0351(3) Uani 1 1 d . . . . .
N1 N 0.2635(4) 0.7712(3) 0.25097(17) 0.0296(8) Uani 1 1 d . . . . .
C2 C 0.4056(5) 0.6579(4) 0.2524(2) 0.0272(9) Uani 1 1 d . . . . .
C3 C 0.5777(5) 0.6885(3) 0.1948(2) 0.0271(9) Uani 1 1 d . . . . .
C5 C 0.5234(6) 0.8286(4) 0.1575(2) 0.0339(10) Uani 1 1 d . . . . .
H5 H 0.558092 0.849704 0.104049 0.041 Uiso 1 1 calc R U . . .
C4 C 0.6932(6) 0.8031(4) 0.2048(2) 0.0363(10) Uani 1 1 d . . . . .
H4A H 0.668702 0.835425 0.252054 0.044 Uiso 1 1 calc R U . . .
H4B H 0.835114 0.807153 0.181150 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3156(6) 0.8785(4) 0.1905(2) 0.0363(10) Uani 1 1 d . . . . .
H6A H 0.321954 0.963735 0.208454 0.044 Uiso 1 1 calc R U . . .
H6B H 0.213827 0.891418 0.155066 0.044 Uiso 1 1 calc R U . . .
N7 N 0.3769(4) 0.5520(3) 0.29707(17) 0.0287(8) Uani 1 1 d . . . . .
C11 C 0.5432(5) 0.4537(3) 0.3067(2) 0.0272(9) Uani 1 1 d . . . . .
O11 O -0.0052(4) 0.7018(3) 0.35369(16) 0.0444(8) Uani 1 1 d . . . . .
C12 C 0.5373(5) 0.3267(4) 0.2878(2) 0.0285(9) Uani 1 1 d . . . . .
O12 O 0.0295(4) 0.9400(3) 0.30538(15) 0.0425(8) Uani 1 1 d . . . . .
C13 C 0.7016(6) 0.2301(4) 0.3013(2) 0.0336(10) Uani 1 1 d . . . . .
H13 H 0.699572 0.144239 0.288371 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8642(6) 0.2583(4) 0.3329(2) 0.0405(11) Uani 1 1 d . . . . .
H14 H 0.973399 0.191855 0.342402 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8692(6) 0.3845(4) 0.3511(2) 0.0371(10) Uani 1 1 d . . . . .
H15 H 0.983391 0.404366 0.372272 0.045 Uiso 1 1 calc R U . . .
C16 C 0.7088(5) 0.4819(4) 0.3384(2) 0.0338(10) Uani 1 1 d . . . . .
H16 H 0.712642 0.567470 0.351521 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3683(6) 0.2954(4) 0.2521(2) 0.0352(10) Uani 1 1 d . . . . .
H17 H 0.258534 0.362455 0.244999 0.042 Uiso 1 1 calc R U . . .
O17 O 0.3561(4) 0.1908(3) 0.23065(17) 0.0513(8) Uani 1 1 d . . . . .
C21 C 0.6755(5) 0.5781(3) 0.15541(19) 0.0258(9) Uani 1 1 d . . . . .
C22 C 0.8768(5) 0.5263(4) 0.1610(2) 0.0326(10) Uani 1 1 d . . . . .
H22 H 0.960187 0.565640 0.187889 0.039 Uiso 1 1 calc R U . . .
C23 C 0.9578(6) 0.4175(4) 0.1276(2) 0.0341(10) Uani 1 1 d . . . . .
H23 H 1.095908 0.383776 0.132263 0.041 Uiso 1 1 calc R U . . .
C24 C 0.8415(6) 0.3569(4) 0.08765(19) 0.0290(9) Uani 1 1 d . . . . .
C25 C 0.6421(6) 0.4119(4) 0.0806(2) 0.0344(10) Uani 1 1 d . . . . .
H25 H 0.559444 0.374276 0.052692 0.041 Uiso 1 1 calc R U . . .
C26 C 0.5618(5) 0.5205(4) 0.1135(2) 0.0305(9) Uani 1 1 d . . . . .
H26 H 0.425544 0.556509 0.107183 0.037 Uiso 1 1 calc R U . . .
C28 C 0.9235(6) 0.2286(4) 0.0577(2) 0.0310(10) Uani 1 1 d . . . . .
C281 C 0.8385(8) 0.2220(5) -0.0132(2) 0.0627(15) Uani 1 1 d . . . . .
H28A H 0.903600 0.143427 -0.033300 0.094 Uiso 1 1 calc R U . . .
H28B H 0.866983 0.302426 -0.047458 0.094 Uiso 1 1 calc R U . . .
H28C H 0.690241 0.216000 -0.004221 0.094 Uiso 1 1 calc R U . . .
C38 C 0.7765(7) 0.8063(5) 0.5224(2) 0.0628(15) Uani 1 1 d . . . . .
H38A H 0.730300 0.769846 0.572351 0.094 Uiso 1 1 calc R U . . .
H38B H 0.814001 0.897208 0.520650 0.094 Uiso 1 1 calc R U . . .
H38C H 0.895794 0.750611 0.504690 0.094 Uiso 1 1 calc R U . . .
C36 C 0.4195(6) 0.9173(4) 0.3774(2) 0.0369(10) Uani 1 1 d . . . . .
H36 H 0.396000 0.990873 0.340721 0.044 Uiso 1 1 calc R U . . .
C35 C 0.5699(6) 0.9168(4) 0.4216(2) 0.0401(11) Uani 1 1 d . . . . .
H35 H 0.649971 0.990627 0.415353 0.048 Uiso 1 1 calc R U . . .
C34 C 0.6069(6) 0.8084(4) 0.4759(2) 0.0403(11) Uani 1 1 d . . . . .
C33 C 0.4854(7) 0.7049(4) 0.4844(2) 0.0478(12) Uani 1 1 d . . . . .
H33 H 0.505319 0.632347 0.522009 0.057 Uiso 1 1 calc R U . . .
C32 C 0.3355(6) 0.7030(4) 0.4402(2) 0.0410(11) Uani 1 1 d . . . . .
H32 H 0.255528 0.629094 0.446348 0.049 Uiso 1 1 calc R U . . .
C31 C 0.3025(5) 0.8101(4) 0.3865(2) 0.0296(9) Uani 1 1 d . . . . .
C282 C 1.1570(6) 0.2141(4) 0.0443(3) 0.0541(13) Uani 1 1 d . . . . .
H28D H 1.201966 0.130870 0.025227 0.081 Uiso 1 1 calc R U . . .
H28E H 1.215174 0.212547 0.089836 0.081 Uiso 1 1 calc R U . . .
H28F H 1.203759 0.289466 0.009371 0.081 Uiso 1 1 calc R U . . .
C283 C 0.8560(7) 0.1109(4) 0.1145(3) 0.0572(14) Uani 1 1 d . . . . .
H28G H 0.904748 0.027008 0.096663 0.086 Uiso 1 1 calc R U . . .
H28H H 0.706301 0.117433 0.123374 0.086 Uiso 1 1 calc R U . . .
H28I H 0.914098 0.113465 0.159552 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. 
;

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 O11 1.429(3) . ?
S1 O12 1.436(3) . ?
S1 N1 1.674(3) . ?
S1 C31 1.756(4) . ?
N1 C2 1.410(4) . ?
N1 C6 1.484(5) . ?
C2 N7 1.275(4) . ?
C2 C3 1.496(5) . ?
C3 C21 1.497(5) . ?
C3 C4 1.511(5) . ?
C3 C5 1.517(5) . ?
C5 C4 1.494(5) . ?
C5 C6 1.510(5) . ?
C5 H5 1.0000 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N7 C11 1.416(4) . ?
C11 C16 1.385(5) . ?
C11 C12 1.406(5) . ?
C12 C13 1.406(5) . ?
C12 C17 1.461(5) . ?
C13 C14 1.366(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O17 1.216(4) . ?
C17 H17 0.9500 . ?
C21 C26 1.387(5) . ?
C21 C22 1.389(5) . ?
C22 C23 1.392(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(5) . ?
C24 C28 1.532(5) . ?
C25 C26 1.384(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C281 1.527(6) . ?
C28 C282 1.528(5) . ?
C28 C283 1.541(5) . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C38 C34 1.502(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 C35 1.372(5) . ?
C36 C31 1.383(5) . ?
C36 H36 0.9500 . ?
C35 C34 1.406(6) . ?
C35 H35 0.9500 . ?
C34 C33 1.372(6) . ?
C33 C32 1.375(6) . ?
C33 H33 0.9500 . ?
C32 C31 1.385(5) . ?
C32 H32 0.9500 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C283 H28G 0.9800 . ?
C283 H28H 0.9800 . ?
C283 H28I 0.9800 . ?

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
O11 S1 O12 119.94(17) . . ?
O11 S1 N1 108.96(17) . . ?
O12 S1 N1 104.20(17) . . ?
O11 S1 C31 108.75(18) . . ?
O12 S1 C31 110.01(17) . . ?
N1 S1 C31 103.72(16) . . ?
C2 N1 C6 113.1(3) . . ?
C2 N1 S1 121.3(3) . . ?
C6 N1 S1 120.3(2) . . ?
N7 C2 N1 121.8(3) . . ?
N7 C2 C3 130.2(3) . . ?
N1 C2 C3 108.0(3) . . ?
C2 C3 C21 117.9(3) . . ?
C2 C3 C4 114.1(3) . . ?
C21 C3 C4 122.3(3) . . ?
C2 C3 C5 106.1(3) . . ?
C21 C3 C5 123.3(3) . . ?
C4 C3 C5 59.1(2) . . ?
C4 C5 C6 117.3(3) . . ?
C4 C5 C3 60.2(2) . . ?
C6 C5 C3 108.7(3) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C3 C5 H5 118.8 . . ?
C5 C4 C3 60.6(2) . . ?
C5 C4 H4A 117.7 . . ?
C3 C4 H4A 117.7 . . ?
C5 C4 H4B 117.7 . . ?
C3 C4 H4B 117.7 . . ?
H4A C4 H4B 114.8 . . ?
N1 C6 C5 103.7(3) . . ?
N1 C6 H6A 111.0 . . ?
C5 C6 H6A 111.0 . . ?
N1 C6 H6B 111.0 . . ?
C5 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
C2 N7 C11 118.7(3) . . ?
C16 C11 C12 119.9(3) . . ?
C16 C11 N7 119.2(3) . . ?
C12 C11 N7 120.8(3) . . ?
C11 C12 C13 119.0(3) . . ?
C11 C12 C17 121.2(3) . . ?
C13 C12 C17 119.8(3) . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C11 C16 C15 119.8(4) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
O17 C17 C12 125.5(4) . . ?
O17 C17 H17 117.2 . . ?
C12 C17 H17 117.2 . . ?
C26 C21 C22 117.6(3) . . ?
C26 C21 C3 119.9(3) . . ?
C22 C21 C3 122.4(3) . . ?
C21 C22 C23 120.7(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C25 C24 C23 117.2(3) . . ?
C25 C24 C28 121.2(3) . . ?
C23 C24 C28 121.4(3) . . ?
C26 C25 C24 121.1(4) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C21 121.6(3) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
C281 C28 C282 108.0(4) . . ?
C281 C28 C24 111.4(3) . . ?
C282 C28 C24 112.5(3) . . ?
C281 C28 C283 109.4(4) . . ?
C282 C28 C283 108.0(3) . . ?
C24 C28 C283 107.4(3) . . ?
C28 C281 H28A 109.5 . . ?
C28 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
C28 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36 C31 119.7(4) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C36 C35 C34 120.8(4) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C33 C34 C35 118.0(4) . . ?
C33 C34 C38 121.4(4) . . ?
C35 C34 C38 120.6(4) . . ?
C34 C33 C32 121.9(4) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C32 C31 119.2(4) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C36 C31 C32 120.3(4) . . ?
C36 C31 S1 119.1(3) . . ?
C32 C31 S1 120.5(3) . . ?
C28 C282 H28D 109.5 . . ?
C28 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C28 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C28 C283 H28G 109.5 . . ?
C28 C283 H28H 109.5 . . ?
H28G C283 H28H 109.5 . . ?
C28 C283 H28I 109.5 . . ?
H28G C283 H28I 109.5 . . ?
H28H C283 H28I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 S1 N1 C2 -61.8(3) . . . . ?
O12 S1 N1 C2 169.1(3) . . . . ?
C31 S1 N1 C2 53.9(3) . . . . ?
O11 S1 N1 C6 145.5(3) . . . . ?
O12 S1 N1 C6 16.4(3) . . . . ?
C31 S1 N1 C6 -98.8(3) . . . . ?
C6 N1 C2 N7 -174.4(3) . . . . ?
S1 N1 C2 N7 31.1(5) . . . . ?
C6 N1 C2 C3 5.2(4) . . . . ?
S1 N1 C2 C3 -149.4(2) . . . . ?
N7 C2 C3 C21 34.9(6) . . . . ?
N1 C2 C3 C21 -144.6(3) . . . . ?
N7 C2 C3 C4 -119.1(4) . . . . ?
N1 C2 C3 C4 61.4(4) . . . . ?
N7 C2 C3 C5 178.0(4) . . . . ?
N1 C2 C3 C5 -1.5(4) . . . . ?
C2 C3 C5 C4 108.8(3) . . . . ?
C21 C3 C5 C4 -110.6(4) . . . . ?
C2 C3 C5 C6 -2.5(4) . . . . ?
C21 C3 C5 C6 138.1(4) . . . . ?
C4 C3 C5 C6 -111.4(4) . . . . ?
C6 C5 C4 C3 96.9(4) . . . . ?
C2 C3 C4 C5 -94.9(3) . . . . ?
C21 C3 C4 C5 112.3(4) . . . . ?
C2 N1 C6 C5 -6.5(4) . . . . ?
S1 N1 C6 C5 148.3(3) . . . . ?
C4 C5 C6 N1 -60.2(4) . . . . ?
C3 C5 C6 N1 5.3(4) . . . . ?
N1 C2 N7 C11 -166.2(3) . . . . ?
C3 C2 N7 C11 14.4(6) . . . . ?
C2 N7 C11 C16 67.3(5) . . . . ?
C2 N7 C11 C12 -115.9(4) . . . . ?
C16 C11 C12 C13 -0.3(5) . . . . ?
N7 C11 C12 C13 -177.1(3) . . . . ?
C16 C11 C12 C17 -177.9(3) . . . . ?
N7 C11 C12 C17 5.3(5) . . . . ?
C11 C12 C13 C14 0.6(6) . . . . ?
C17 C12 C13 C14 178.2(4) . . . . ?
C12 C13 C14 C15 -0.9(6) . . . . ?
C13 C14 C15 C16 1.0(6) . . . . ?
C12 C11 C16 C15 0.4(5) . . . . ?
N7 C11 C16 C15 177.3(3) . . . . ?
C14 C15 C16 C11 -0.8(6) . . . . ?
C11 C12 C17 O17 176.0(4) . . . . ?
C13 C12 C17 O17 -1.5(6) . . . . ?
C2 C3 C21 C26 63.7(5) . . . . ?
C4 C3 C21 C26 -144.5(4) . . . . ?
C5 C3 C21 C26 -72.6(5) . . . . ?
C2 C3 C21 C22 -113.9(4) . . . . ?
C4 C3 C21 C22 37.9(5) . . . . ?
C5 C3 C21 C22 109.7(4) . . . . ?
C26 C21 C22 C23 -2.3(5) . . . . ?
C3 C21 C22 C23 175.4(3) . . . . ?
C21 C22 C23 C24 0.1(6) . . . . ?
C22 C23 C24 C25 1.8(6) . . . . ?
C22 C23 C24 C28 -173.5(3) . . . . ?
C23 C24 C25 C26 -1.5(6) . . . . ?
C28 C24 C25 C26 173.8(3) . . . . ?
C24 C25 C26 C21 -0.7(6) . . . . ?
C22 C21 C26 C25 2.6(5) . . . . ?
C3 C21 C26 C25 -175.2(3) . . . . ?
C25 C24 C28 C281 36.3(5) . . . . ?
C23 C24 C28 C281 -148.6(4) . . . . ?
C25 C24 C28 C282 157.8(4) . . . . ?
C23 C24 C28 C282 -27.2(5) . . . . ?
C25 C24 C28 C283 -83.5(4) . . . . ?
C23 C24 C28 C283 91.6(4) . . . . ?
C31 C36 C35 C34 0.2(6) . . . . ?
C36 C35 C34 C33 -1.5(6) . . . . ?
C36 C35 C34 C38 177.9(4) . . . . ?
C35 C34 C33 C32 2.2(6) . . . . ?
C38 C34 C33 C32 -177.2(4) . . . . ?
C34 C33 C32 C31 -1.6(6) . . . . ?
C35 C36 C31 C32 0.4(6) . . . . ?
C35 C36 C31 S1 -176.1(3) . . . . ?
C33 C32 C31 C36 0.3(6) . . . . ?
C33 C32 C31 S1 176.8(3) . . . . ?
O11 S1 C31 C36 -169.3(3) . . . . ?
O12 S1 C31 C36 -36.1(4) . . . . ?
N1 S1 C31 C36 74.8(3) . . . . ?
O11 S1 C31 C32 14.1(4) . . . . ?
O12 S1 C31 C32 147.3(3) . . . . ?
N1 S1 C31 C32 -101.7(3) . . . . ?

_refine_diff_density_max         0.241
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.060

