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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sba180
_database_code_depnum_ccdc_archive 'CCDC 2175887'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H28 N2 O4 S'
_chemical_formula_weight         560.64

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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 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+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.7850(6)
_cell_length_b                   14.0217(7)
_cell_length_c                   29.4717(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5696.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4304
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      21.71

_exptl_crystal_description       brick
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    0.156
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9151
_exptl_absorpt_correction_T_max  0.9588
_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            38791
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.382
_diffrn_reflns_theta_max         27.071
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6215
_reflns_number_gt                3596
_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-2018/2 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0381P)²+3.5775P] 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         6215
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
C1 C 0.86674(17) 0.86058(17) 0.75545(8) 0.0292(6) Uani 1 1 d . . . . .
C2 C 0.86736(17) 0.80038(16) 0.71243(8) 0.0266(5) Uani 1 1 d . . . . .
H2 H 0.914854 0.747173 0.716571 0.032 Uiso 1 1 calc R U . . .
C3 C 0.89686(18) 0.85775(17) 0.67007(8) 0.0276(6) Uani 1 1 d . . . . .
H3A H 0.846284 0.905765 0.663227 0.033 Uiso 1 1 calc R U . . .
H3B H 0.958390 0.891915 0.676058 0.033 Uiso 1 1 calc R U . . .
C4 C 0.90949(18) 0.79291(17) 0.63009(8) 0.0295(6) Uani 1 1 d . . . . .
H4 H 0.957084 0.744104 0.632160 0.035 Uiso 1 1 calc R U . . .
C5 C 0.85908(18) 0.79907(17) 0.59233(8) 0.0307(6) Uani 1 1 d . . . . .
H5 H 0.811347 0.847771 0.590381 0.037 Uiso 1 1 calc R U . . .
S1 S 0.79057(5) 0.74345(5) 0.51268(2) 0.03853(19) Uani 1 1 d . . . . .
O1 O 0.87899(15) 0.94621(12) 0.75427(6) 0.0484(5) Uani 1 1 d . . . . .
N11 N 0.87093(15) 0.73802(14) 0.55423(7) 0.0335(5) Uani 1 1 d . . . . .
C11 C 0.84993(17) 0.81161(18) 0.80007(8) 0.0295(6) Uani 1 1 d . . . . .
O12 O 0.83049(14) 0.69020(15) 0.47585(6) 0.0487(5) Uani 1 1 d . . . . .
C12 C 0.81537(19) 0.8657(2) 0.83612(9) 0.0404(7) Uani 1 1 d . . . . .
H12 H 0.804474 0.932095 0.832230 0.048 Uiso 1 1 calc R U . . .
O13 O 0.76700(14) 0.84216(13) 0.50735(6) 0.0475(5) Uani 1 1 d . . . . .
C13 C 0.7968(2) 0.8235(2) 0.87755(10) 0.0485(8) Uani 1 1 d . . . . .
H13 H 0.771708 0.860660 0.901834 0.058 Uiso 1 1 calc R U . . .
C14 C 0.8144(2) 0.7280(2) 0.88375(10) 0.0500(8) Uani 1 1 d . . . . .
H14 H 0.800936 0.699094 0.912228 0.060 Uiso 1 1 calc R U . . .
C15 C 0.8514(2) 0.6740(2) 0.84886(10) 0.0441(7) Uani 1 1 d . . . . .
H15 H 0.865746 0.608456 0.853592 0.053 Uiso 1 1 calc R U . . .
C16 C 0.86788(18) 0.71518(19) 0.80671(9) 0.0350(6) Uani 1 1 d . . . . .
H16 H 0.891481 0.677310 0.782364 0.042 Uiso 1 1 calc R U . . .
C21 C 0.76709(18) 0.75749(17) 0.70591(8) 0.0275(6) Uani 1 1 d . . . . .
N22 N 0.69678(14) 0.82033(14) 0.70263(7) 0.0291(5) Uani 1 1 d . . . . .
C23 C 0.60283(18) 0.78935(17) 0.69653(8) 0.0299(6) Uani 1 1 d . . . . .
C24 C 0.52828(19) 0.8573(2) 0.69358(9) 0.0409(7) Uani 1 1 d . . . . .
H24 H 0.543279 0.923360 0.695089 0.049 Uiso 1 1 calc R U . . .
C25 C 0.4341(2) 0.8285(2) 0.68851(10) 0.0471(8) Uani 1 1 d . . . . .
H25 H 0.384225 0.875014 0.686016 0.057 Uiso 1 1 calc R U . . .
C26 C 0.4102(2) 0.7322(2) 0.68697(10) 0.0479(8) Uani 1 1 d . . . . .
H26 H 0.344217 0.713646 0.683836 0.057 Uiso 1 1 calc R U . . .
C27 C 0.4803(2) 0.6643(2) 0.68991(9) 0.0428(7) Uani 1 1 d . . . . .
H27 H 0.463176 0.598648 0.689240 0.051 Uiso 1 1 calc R U . . .
C28 C 0.57907(19) 0.69161(18) 0.69398(8) 0.0322(6) Uani 1 1 d . . . . .
C29 C 0.6556(2) 0.62714(18) 0.69678(9) 0.0372(7) Uani 1 1 d . . . . .
H29 H 0.642311 0.560785 0.694851 0.045 Uiso 1 1 calc R U . . .
C30 C 0.7499(2) 0.65680(16) 0.70227(8) 0.0317(6) Uani 1 1 d . . . . .
O31 O 0.91101(15) 0.59151(13) 0.70777(7) 0.0507(5) Uani 1 1 d . . . . .
C31 C 0.8244(2) 0.58172(19) 0.70392(10) 0.0441(7) Uani 1 1 d . . . . .
H31 H 0.801667 0.517942 0.701699 0.053 Uiso 1 1 calc R U . . .
C41 C 0.92122(19) 0.64804(18) 0.56050(8) 0.0339(6) Uani 1 1 d . . . . .
C42 C 0.8808(2) 0.57809(19) 0.58747(9) 0.0410(7) Uani 1 1 d . . . . .
H42 H 0.819903 0.588046 0.601790 0.049 Uiso 1 1 calc R U . . .
C43 C 0.9306(2) 0.4930(2) 0.59331(10) 0.0517(8) Uani 1 1 d . . . . .
H43 H 0.903379 0.444140 0.611668 0.062 Uiso 1 1 calc R U . . .
C44 C 1.0189(3) 0.4788(2) 0.57277(11) 0.0562(9) Uani 1 1 d . . . . .
H44 H 1.052515 0.420350 0.577087 0.067 Uiso 1 1 calc R U . . .
C45 C 1.0587(2) 0.5489(2) 0.54598(11) 0.0547(9) Uani 1 1 d . . . . .
H45 H 1.119545 0.538755 0.531636 0.066 Uiso 1 1 calc R U . . .
C46 C 1.0098(2) 0.6347(2) 0.53994(9) 0.0446(7) Uani 1 1 d . . . . .
H46 H 1.037305 0.683663 0.521762 0.054 Uiso 1 1 calc R U . . .
C51 C 0.68627(19) 0.68428(18) 0.53173(8) 0.0349(6) Uani 1 1 d . . . . .
C52 C 0.6747(2) 0.5873(2) 0.52374(10) 0.0454(7) Uani 1 1 d . . . . .
H52 H 0.722583 0.552878 0.507309 0.054 Uiso 1 1 calc R U . . .
C53 C 0.5929(2) 0.5412(2) 0.53992(10) 0.0490(8) Uani 1 1 d . . . . .
H53 H 0.585325 0.474794 0.534588 0.059 Uiso 1 1 calc R U . . .
C54 C 0.5221(2) 0.5900(2) 0.56371(10) 0.0477(8) Uani 1 1 d . . . . .
C55 C 0.5347(2) 0.6864(2) 0.57153(10) 0.0494(8) Uani 1 1 d . . . . .
H55 H 0.486748 0.720775 0.587968 0.059 Uiso 1 1 calc R U . . .
C56 C 0.6162(2) 0.73369(19) 0.55574(9) 0.0416(7) Uani 1 1 d . . . . .
H56 H 0.623920 0.799958 0.561375 0.050 Uiso 1 1 calc R U . . .
C58 C 0.4324(3) 0.5397(3) 0.58053(12) 0.0709(11) Uani 1 1 d . . . . .
H58A H 0.423157 0.553500 0.612837 0.106 Uiso 1 1 calc R U . . .
H58B H 0.439883 0.470743 0.576270 0.106 Uiso 1 1 calc R U . . .
H58C H 0.375835 0.562021 0.563418 0.106 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
C1 O1 1.213(3) . ?
C1 C11 1.502(3) . ?
C1 C2 1.523(3) . ?
C2 C21 1.520(3) . ?
C2 C3 1.540(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.498(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.315(3) . ?
C4 H4 0.9500 . ?
C5 N11 1.422(3) . ?
C5 H5 0.9500 . ?
S1 O12 1.4277(19) . ?
S1 O13 1.4304(19) . ?
S1 N11 1.653(2) . ?
S1 C51 1.753(3) . ?
N11 C41 1.451(3) . ?
C11 C16 1.388(3) . ?
C11 C12 1.389(3) . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 N22 1.313(3) . ?
C21 C30 1.436(3) . ?
N22 C23 1.378(3) . ?
C23 C24 1.404(4) . ?
C23 C28 1.411(3) . ?
C24 C25 1.368(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.359(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.420(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(4) . ?
C29 C30 1.374(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.472(4) . ?
O31 C31 1.207(3) . ?
C31 H31 0.9500 . ?
C41 C46 1.376(4) . ?
C41 C42 1.380(4) . ?
C42 C43 1.387(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.384(4) . ?
C51 C52 1.389(4) . ?
C52 C53 1.384(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(4) . ?
C54 C58 1.507(4) . ?
C55 C56 1.385(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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
O1 C1 C11 119.9(2) . . ?
O1 C1 C2 121.6(2) . . ?
C11 C1 C2 118.4(2) . . ?
C21 C2 C1 108.63(19) . . ?
C21 C2 C3 110.14(19) . . ?
C1 C2 C3 112.76(19) . . ?
C21 C2 H2 108.4 . . ?
C1 C2 H2 108.4 . . ?
C3 C2 H2 108.4 . . ?
C4 C3 C2 110.57(19) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 124.3(2) . . ?
C5 C4 H4 117.8 . . ?
C3 C4 H4 117.8 . . ?
C4 C5 N11 124.6(2) . . ?
C4 C5 H5 117.7 . . ?
N11 C5 H5 117.7 . . ?
O12 S1 O13 120.67(12) . . ?
O12 S1 N11 106.31(11) . . ?
O13 S1 N11 106.15(11) . . ?
O12 S1 C51 108.20(12) . . ?
O13 S1 C51 107.87(12) . . ?
N11 S1 C51 106.89(11) . . ?
C5 N11 C41 118.55(19) . . ?
C5 N11 S1 118.72(17) . . ?
C41 N11 S1 117.03(16) . . ?
C16 C11 C12 119.0(2) . . ?
C16 C11 C1 122.8(2) . . ?
C12 C11 C1 118.2(2) . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.1(3) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N22 C21 C30 122.2(2) . . ?
N22 C21 C2 114.5(2) . . ?
C30 C21 C2 123.3(2) . . ?
C21 N22 C23 119.5(2) . . ?
N22 C23 C24 118.8(2) . . ?
N22 C23 C28 122.1(2) . . ?
C24 C23 C28 119.1(2) . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 121.0(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C23 116.8(2) . . ?
C29 C28 C27 123.8(2) . . ?
C23 C28 C27 119.3(2) . . ?
C30 C29 C28 121.8(2) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C21 117.5(2) . . ?
C29 C30 C31 116.6(2) . . ?
C21 C30 C31 125.9(2) . . ?
O31 C31 C30 127.7(3) . . ?
O31 C31 H31 116.1 . . ?
C30 C31 H31 116.1 . . ?
C46 C41 C42 121.0(3) . . ?
C46 C41 N11 119.1(2) . . ?
C42 C41 N11 119.9(2) . . ?
C41 C42 C43 118.9(3) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 119.9(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 119.5(3) . . ?
C41 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C56 C51 C52 119.8(3) . . ?
C56 C51 S1 120.0(2) . . ?
C52 C51 S1 120.2(2) . . ?
C53 C52 C51 119.5(3) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C54 C53 C52 121.2(3) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C55 C54 C53 118.7(3) . . ?
C55 C54 C58 120.4(3) . . ?
C53 C54 C58 120.9(3) . . ?
C54 C55 C56 120.9(3) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C51 C56 C55 119.9(3) . . ?
C51 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 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
O1 C1 C2 C21 -115.5(3) . . . . ?
C11 C1 C2 C21 64.2(3) . . . . ?
O1 C1 C2 C3 6.9(3) . . . . ?
C11 C1 C2 C3 -173.4(2) . . . . ?
C21 C2 C3 C4 -66.2(3) . . . . ?
C1 C2 C3 C4 172.3(2) . . . . ?
C2 C3 C4 C5 119.7(3) . . . . ?
C3 C4 C5 N11 179.8(2) . . . . ?
C4 C5 N11 C41 17.6(4) . . . . ?
C4 C5 N11 S1 170.2(2) . . . . ?
O12 S1 N11 C5 168.53(19) . . . . ?
O13 S1 N11 C5 38.9(2) . . . . ?
C51 S1 N11 C5 -76.1(2) . . . . ?
O12 S1 N11 C41 -38.5(2) . . . . ?
O13 S1 N11 C41 -168.10(18) . . . . ?
C51 S1 N11 C41 76.9(2) . . . . ?
O1 C1 C11 C16 -157.5(3) . . . . ?
C2 C1 C11 C16 22.8(3) . . . . ?
O1 C1 C11 C12 22.2(4) . . . . ?
C2 C1 C11 C12 -157.5(2) . . . . ?
C16 C11 C12 C13 -1.7(4) . . . . ?
C1 C11 C12 C13 178.6(2) . . . . ?
C11 C12 C13 C14 1.5(4) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C13 C14 C15 C16 -2.3(4) . . . . ?
C12 C11 C16 C15 0.0(4) . . . . ?
C1 C11 C16 C15 179.6(2) . . . . ?
C14 C15 C16 C11 2.0(4) . . . . ?
C1 C2 C21 N22 58.8(3) . . . . ?
C3 C2 C21 N22 -65.2(3) . . . . ?
C1 C2 C21 C30 -123.0(2) . . . . ?
C3 C2 C21 C30 113.1(2) . . . . ?
C30 C21 N22 C23 1.6(3) . . . . ?
C2 C21 N22 C23 179.8(2) . . . . ?
C21 N22 C23 C24 179.3(2) . . . . ?
C21 N22 C23 C28 0.4(4) . . . . ?
N22 C23 C24 C25 -178.6(2) . . . . ?
C28 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
C24 C25 C26 C27 -0.8(5) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
N22 C23 C28 C29 -1.5(4) . . . . ?
C24 C23 C28 C29 179.6(2) . . . . ?
N22 C23 C28 C27 176.9(2) . . . . ?
C24 C23 C28 C27 -2.0(4) . . . . ?
C26 C27 C28 C29 -179.4(3) . . . . ?
C26 C27 C28 C23 2.2(4) . . . . ?
C23 C28 C29 C30 0.7(4) . . . . ?
C27 C28 C29 C30 -177.7(2) . . . . ?
C28 C29 C30 C21 1.2(4) . . . . ?
C28 C29 C30 C31 -178.9(2) . . . . ?
N22 C21 C30 C29 -2.4(4) . . . . ?
C2 C21 C30 C29 179.5(2) . . . . ?
N22 C21 C30 C31 177.7(2) . . . . ?
C2 C21 C30 C31 -0.4(4) . . . . ?
C29 C30 C31 O31 178.7(3) . . . . ?
C21 C30 C31 O31 -1.3(5) . . . . ?
C5 N11 C41 C46 -113.0(3) . . . . ?
S1 N11 C41 C46 94.0(3) . . . . ?
C5 N11 C41 C42 65.9(3) . . . . ?
S1 N11 C41 C42 -87.2(3) . . . . ?
C46 C41 C42 C43 -0.6(4) . . . . ?
N11 C41 C42 C43 -179.4(2) . . . . ?
C41 C42 C43 C44 0.3(4) . . . . ?
C42 C43 C44 C45 -0.3(4) . . . . ?
C43 C44 C45 C46 0.5(5) . . . . ?
C42 C41 C46 C45 0.8(4) . . . . ?
N11 C41 C46 C45 179.6(2) . . . . ?
C44 C45 C46 C41 -0.7(4) . . . . ?
O12 S1 C51 C56 -158.1(2) . . . . ?
O13 S1 C51 C56 -26.1(2) . . . . ?
N11 S1 C51 C56 87.7(2) . . . . ?
O12 S1 C51 C52 23.4(2) . . . . ?
O13 S1 C51 C52 155.4(2) . . . . ?
N11 S1 C51 C52 -90.8(2) . . . . ?
C56 C51 C52 C53 0.0(4) . . . . ?
S1 C51 C52 C53 178.5(2) . . . . ?
C51 C52 C53 C54 0.4(4) . . . . ?
C52 C53 C54 C55 -0.6(4) . . . . ?
C52 C53 C54 C58 179.0(3) . . . . ?
C53 C54 C55 C56 0.4(4) . . . . ?
C58 C54 C55 C56 -179.2(3) . . . . ?
C52 C51 C56 C55 -0.3(4) . . . . ?
S1 C51 C56 C55 -178.8(2) . . . . ?
C54 C55 C56 C51 0.1(4) . . . . ?

_refine_diff_density_max         0.243
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.054

