# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mo_d8v20824_0m
_database_code_depnum_ccdc_archive 'CCDC 2052391'
loop_
_audit_author_name
_audit_author_address
'Min Shi'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2020-12-25 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H27 N O3 S'
_chemical_formula_weight         529.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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                   10.5667(4)
_cell_length_b                   10.7003(5)
_cell_length_c                   13.9406(6)
_cell_angle_alpha                69.3010(10)
_cell_angle_beta                 88.1310(10)
_cell_angle_gamma                67.2510(10)
_cell_volume                     1349.84(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9003
_cell_measurement_theta_min      4.393
_cell_measurement_theta_max      54.289

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.157
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4582
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23056
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5000
_reflns_number_gt                3913
_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-2013 (Sheldrick, 2013)'
_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)+(0.0970P)²+0.8710P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.025(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5000
_refine_ls_number_parameters     341
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1919
_refine_ls_wR_factor_gt          0.1745
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.122
_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 0.12070(8) 0.18213(9) 0.83552(8) 0.0670(3) Uani 1 1 d . . . . .
O1 O 0.38172(16) 0.20715(18) 0.82839(14) 0.0407(4) Uani 1 1 d . . . . .
O2 O 0.51838(18) 0.46318(19) 0.75288(14) 0.0450(5) Uani 1 1 d . . . . .
O3 O 0.5922(2) 0.6131(2) 0.55490(16) 0.0579(5) Uani 1 1 d . . . . .
N1 N 0.6941(2) 0.3824(3) 0.54944(18) 0.0530(6) Uani 1 1 d . . . . .
C1 C -0.0510(3) 0.2729(4) 0.7968(3) 0.0691(9) Uani 1 1 d . . . . .
H1 H -0.1097 0.2270 0.7961 0.083 Uiso 1 1 calc R U . . .
C2 C -0.0934(3) 0.4162(4) 0.7674(3) 0.0585(8) Uani 1 1 d . . . . .
H2 H -0.1848 0.4806 0.7429 0.070 Uiso 1 1 calc R U . . .
C3 C 0.0137(3) 0.4629(3) 0.7768(2) 0.0458(6) Uani 1 1 d . . . . .
H3 H 0.0013 0.5592 0.7611 0.055 Uiso 1 1 calc R U . . .
C4 C 0.1414(2) 0.3408(3) 0.81341(19) 0.0385(6) Uani 1 1 d . . . . .
C5 C 0.2793(2) 0.3348(3) 0.82942(18) 0.0357(5) Uani 1 1 d . . . . .
C6 C 0.3256(2) 0.4294(3) 0.84191(18) 0.0362(5) Uani 1 1 d . . . . .
C7 C 0.4801(2) 0.3688(3) 0.84157(19) 0.0381(6) Uani 1 1 d . . . . .
C8 C 0.5668(3) 0.3132(3) 0.9449(2) 0.0554(7) Uani 1 1 d . . . . .
H8A H 0.5233 0.3650 0.9898 0.066 Uiso 1 1 calc R U . . .
H8B H 0.6610 0.3055 0.9389 0.066 Uiso 1 1 calc R U . . .
C9 C 0.5516(3) 0.1673(3) 0.9705(2) 0.0551(7) Uani 1 1 d . . . . .
H9A H 0.6375 0.0820 0.9989 0.066 Uiso 1 1 calc R U . . .
H9B H 0.4786 0.1585 1.0129 0.066 Uiso 1 1 calc R U . . .
C10 C 0.5107(2) 0.2102(3) 0.85453(19) 0.0385(6) Uani 1 1 d . . . . .
C11 C 0.6230(2) 0.1383(3) 0.79502(19) 0.0395(6) Uani 1 1 d . . . . .
H11 H 0.7112 0.0959 0.8387 0.047 Uiso 1 1 calc R U . . .
C12 C 0.6303(2) 0.2570(3) 0.7001(2) 0.0401(6) Uani 1 1 d . . . . .
C13 C 0.5850(2) 0.3963(3) 0.68874(19) 0.0386(6) Uani 1 1 d . . . . .
C14 C 0.6209(2) 0.4830(3) 0.5900(2) 0.0445(6) Uani 1 1 d . . . . .
C15 C 0.7026(3) 0.2377(3) 0.6098(2) 0.0511(7) Uani 1 1 d . . . . .
H15A H 0.7980 0.1684 0.6313 0.061 Uiso 1 1 calc R U . . .
H15B H 0.6565 0.2046 0.5710 0.061 Uiso 1 1 calc R U . . .
C16 C 0.6080(2) 0.0144(3) 0.7747(2) 0.0423(6) Uani 1 1 d . . . . .
C17 C 0.6909(3) -0.1282(3) 0.8342(2) 0.0576(8) Uani 1 1 d . . . . .
H17 H 0.7556 -0.1475 0.8868 0.069 Uiso 1 1 calc R U . . .
C18 C 0.6793(4) -0.2430(4) 0.8165(3) 0.0762(11) Uani 1 1 d . . . . .
H18 H 0.7352 -0.3386 0.8579 0.091 Uiso 1 1 calc R U . . .
C19 C 0.5860(4) -0.2168(4) 0.7385(4) 0.0767(11) Uani 1 1 d . . . . .
H19 H 0.5784 -0.2937 0.7262 0.092 Uiso 1 1 calc R U . . .
C20 C 0.5040(3) -0.0753(4) 0.6787(3) 0.0743(10) Uani 1 1 d . . . . .
H20 H 0.4404 -0.0567 0.6255 0.089 Uiso 1 1 calc R U . . .
C21 C 0.5141(3) 0.0398(3) 0.6961(3) 0.0584(8) Uani 1 1 d . . . . .
H21 H 0.4575 0.1351 0.6547 0.070 Uiso 1 1 calc R U . . .
C22 C 0.2475(2) 0.5655(3) 0.85895(19) 0.0379(6) Uani 1 1 d . . . . .
C23 C 0.2789(3) 0.6870(3) 0.8161(2) 0.0524(7) Uani 1 1 d . . . . .
H23 H 0.3501 0.6827 0.7747 0.063 Uiso 1 1 calc R U . . .
C24 C 0.2068(4) 0.8138(3) 0.8334(3) 0.0653(9) Uani 1 1 d . . . . .
H24 H 0.2289 0.8941 0.8029 0.078 Uiso 1 1 calc R U . . .
C25 C 0.1029(3) 0.8224(4) 0.8953(3) 0.0640(8) Uani 1 1 d . . . . .
H25 H 0.0531 0.9087 0.9057 0.077 Uiso 1 1 calc R U . . .
C26 C 0.0726(3) 0.7016(3) 0.9420(2) 0.0563(8) Uani 1 1 d . . . . .
H26 H 0.0038 0.7057 0.9856 0.068 Uiso 1 1 calc R U . . .
C27 C 0.1438(3) 0.5759(3) 0.9243(2) 0.0466(6) Uani 1 1 d . . . . .
H27 H 0.1227 0.4953 0.9567 0.056 Uiso 1 1 calc R U . . .
C28 C 0.7479(3) 0.4138(4) 0.4505(2) 0.0656(9) Uani 1 1 d . . . . .
H28A H 0.7349 0.5154 0.4228 0.079 Uiso 1 1 calc R U . . .
H28B H 0.6961 0.3988 0.4025 0.079 Uiso 1 1 calc R U . . .
C29 C 0.89822(19) 0.3196(3) 0.45890(18) 0.0608(8) Uani 1 1 d G U . . .
C30 C 0.9963(3) 0.3315(3) 0.5153(2) 0.0925(11) Uani 1 1 d G U . . .
H30 H 0.9683 0.3943 0.5512 0.111 Uiso 1 1 calc R U . . .
C31 C 1.1361(2) 0.2494(4) 0.5180(3) 0.1241(16) Uani 1 1 d G U . . .
H31 H 1.2017 0.2573 0.5557 0.149 Uiso 1 1 calc R U . . .
C32 C 1.1778(2) 0.1554(4) 0.4643(3) 0.1381(19) Uani 1 1 d G U . . .
H32 H 1.2714 0.1005 0.4661 0.166 Uiso 1 1 calc R U . . .
C33 C 1.0798(3) 0.1436(3) 0.4079(2) 0.1265(17) Uani 1 1 d G U . . .
H33 H 1.1077 0.0807 0.3720 0.152 Uiso 1 1 calc R U . . .
C34 C 0.9400(3) 0.2257(3) 0.4052(2) 0.0926(11) Uani 1 1 d G U . . .
H34 H 0.8744 0.2178 0.3675 0.111 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 1.690(3) . ?
S1 C4 1.715(3) . ?
O1 C5 1.381(3) . ?
O1 C10 1.437(3) . ?
O2 C13 1.353(3) . ?
O2 C7 1.454(3) . ?
O3 C14 1.213(3) . ?
N1 C14 1.354(4) . ?
N1 C15 1.446(4) . ?
N1 C28 1.452(4) . ?
C1 C2 1.325(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.428(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.413(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.454(3) . ?
C5 C6 1.345(3) . ?
C6 C22 1.469(3) . ?
C6 C7 1.506(3) . ?
C7 C8 1.525(4) . ?
C7 C10 1.542(3) . ?
C8 C9 1.544(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.543(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.540(3) . ?
C11 C12 1.500(4) . ?
C11 C16 1.514(4) . ?
C11 H11 0.9800 . ?
C12 C13 1.327(4) . ?
C12 C15 1.487(4) . ?
C13 C14 1.494(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.379(4) . ?
C16 C21 1.382(4) . ?
C17 C18 1.386(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.389(4) . ?
C22 C27 1.399(4) . ?
C23 C24 1.379(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.369(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.370(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.498(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?

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 C4 92.07(14) . . ?
C5 O1 C10 106.24(18) . . ?
C13 O2 C7 113.49(19) . . ?
C14 N1 C15 113.1(2) . . ?
C14 N1 C28 125.3(3) . . ?
C15 N1 C28 121.4(3) . . ?
C2 C1 S1 113.1(2) . . ?
C2 C1 H1 123.4 . . ?
S1 C1 H1 123.4 . . ?
C1 C2 C3 114.0(3) . . ?
C1 C2 H2 123.0 . . ?
C3 C2 H2 123.0 . . ?
C4 C3 C2 109.8(2) . . ?
C4 C3 H3 125.1 . . ?
C2 C3 H3 125.1 . . ?
C3 C4 C5 129.8(2) . . ?
C3 C4 S1 110.92(18) . . ?
C5 C4 S1 119.27(18) . . ?
C6 C5 O1 114.6(2) . . ?
C6 C5 C4 132.9(2) . . ?
O1 C5 C4 112.4(2) . . ?
C5 C6 C22 128.8(2) . . ?
C5 C6 C7 108.0(2) . . ?
C22 C6 C7 123.2(2) . . ?
O2 C7 C6 110.39(19) . . ?
O2 C7 C8 116.5(2) . . ?
C6 C7 C8 116.3(2) . . ?
O2 C7 C10 120.86(19) . . ?
C6 C7 C10 101.09(18) . . ?
C8 C7 C10 89.8(2) . . ?
C7 C8 C9 87.9(2) . . ?
C7 C8 H8A 114.0 . . ?
C9 C8 H8A 114.0 . . ?
C7 C8 H8B 114.0 . . ?
C9 C8 H8B 114.0 . . ?
H8A C8 H8B 111.2 . . ?
C10 C9 C8 89.1(2) . . ?
C10 C9 H9A 113.8 . . ?
C8 C9 H9A 113.8 . . ?
C10 C9 H9B 113.8 . . ?
C8 C9 H9B 113.8 . . ?
H9A C9 H9B 111.0 . . ?
O1 C10 C11 110.31(19) . . ?
O1 C10 C7 106.88(18) . . ?
C11 C10 C7 117.9(2) . . ?
O1 C10 C9 115.8(2) . . ?
C11 C10 C9 116.7(2) . . ?
C7 C10 C9 87.34(19) . . ?
C12 C11 C16 114.5(2) . . ?
C12 C11 C10 107.8(2) . . ?
C16 C11 C10 114.42(19) . . ?
C12 C11 H11 106.5 . . ?
C16 C11 H11 106.5 . . ?
C10 C11 H11 106.5 . . ?
C13 C12 C15 108.6(2) . . ?
C13 C12 C11 124.5(2) . . ?
C15 C12 C11 126.5(2) . . ?
C12 C13 O2 129.6(2) . . ?
C12 C13 C14 111.0(2) . . ?
O2 C13 C14 119.4(2) . . ?
O3 C14 N1 128.0(3) . . ?
O3 C14 C13 128.0(3) . . ?
N1 C14 C13 104.0(2) . . ?
N1 C15 C12 103.2(2) . . ?
N1 C15 H15A 111.1 . . ?
C12 C15 H15A 111.1 . . ?
N1 C15 H15B 111.1 . . ?
C12 C15 H15B 111.1 . . ?
H15A C15 H15B 109.1 . . ?
C17 C16 C21 118.3(3) . . ?
C17 C16 C11 120.0(3) . . ?
C21 C16 C11 121.7(2) . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.0(3) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C23 C22 C27 116.7(2) . . ?
C23 C22 C6 121.6(2) . . ?
C27 C22 C6 121.6(2) . . ?
C24 C23 C22 121.5(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.4(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C22 121.8(3) . . ?
C26 C27 H27 119.1 . . ?
C22 C27 H27 119.1 . . ?
N1 C28 C29 112.2(2) . . ?
N1 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
N1 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 C28 120.4(2) . . ?
C34 C29 C28 119.5(2) . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?

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
C4 S1 C1 C2 0.5(3) . . . . ?
S1 C1 C2 C3 -1.2(4) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C2 C3 C4 C5 176.2(3) . . . . ?
C2 C3 C4 S1 -1.2(3) . . . . ?
C1 S1 C4 C3 0.5(2) . . . . ?
C1 S1 C4 C5 -177.2(2) . . . . ?
C10 O1 C5 C6 7.0(3) . . . . ?
C10 O1 C5 C4 -174.74(19) . . . . ?
C3 C4 C5 C6 20.6(5) . . . . ?
S1 C4 C5 C6 -162.3(2) . . . . ?
C3 C4 C5 O1 -157.2(3) . . . . ?
S1 C4 C5 O1 19.9(3) . . . . ?
O1 C5 C6 C22 -171.9(2) . . . . ?
C4 C5 C6 C22 10.3(4) . . . . ?
O1 C5 C6 C7 5.0(3) . . . . ?
C4 C5 C6 C7 -172.8(2) . . . . ?
C13 O2 C7 C6 -119.6(2) . . . . ?
C13 O2 C7 C8 104.9(2) . . . . ?
C13 O2 C7 C10 -2.1(3) . . . . ?
C5 C6 C7 O2 115.4(2) . . . . ?
C22 C6 C7 O2 -67.5(3) . . . . ?
C5 C6 C7 C8 -109.0(3) . . . . ?
C22 C6 C7 C8 68.1(3) . . . . ?
C5 C6 C7 C10 -13.7(2) . . . . ?
C22 C6 C7 C10 163.4(2) . . . . ?
O2 C7 C8 C9 -143.1(2) . . . . ?
C6 C7 C8 C9 84.0(2) . . . . ?
C10 C7 C8 C9 -18.3(2) . . . . ?
C7 C8 C9 C10 18.28(19) . . . . ?
C5 O1 C10 C11 -144.96(19) . . . . ?
C5 O1 C10 C7 -15.6(2) . . . . ?
C5 O1 C10 C9 79.7(3) . . . . ?
O2 C7 C10 O1 -104.4(2) . . . . ?
C6 C7 C10 O1 17.7(2) . . . . ?
C8 C7 C10 O1 134.5(2) . . . . ?
O2 C7 C10 C11 20.5(3) . . . . ?
C6 C7 C10 C11 142.5(2) . . . . ?
C8 C7 C10 C11 -100.7(2) . . . . ?
O2 C7 C10 C9 139.5(2) . . . . ?
C6 C7 C10 C9 -98.4(2) . . . . ?
C8 C7 C10 C9 18.3(2) . . . . ?
C8 C9 C10 O1 -125.6(2) . . . . ?
C8 C9 C10 C11 102.0(2) . . . . ?
C8 C9 C10 C7 -18.08(19) . . . . ?
O1 C10 C11 C12 95.9(2) . . . . ?
C7 C10 C11 C12 -27.3(3) . . . . ?
C9 C10 C11 C12 -129.3(2) . . . . ?
O1 C10 C11 C16 -32.7(3) . . . . ?
C7 C10 C11 C16 -155.8(2) . . . . ?
C9 C10 C11 C16 102.2(3) . . . . ?
C16 C11 C12 C13 149.5(2) . . . . ?
C10 C11 C12 C13 21.0(3) . . . . ?
C16 C11 C12 C15 -38.3(3) . . . . ?
C10 C11 C12 C15 -166.8(2) . . . . ?
C15 C12 C13 O2 -177.4(2) . . . . ?
C11 C12 C13 O2 -4.0(4) . . . . ?
C15 C12 C13 C14 0.7(3) . . . . ?
C11 C12 C13 C14 174.1(2) . . . . ?
C7 O2 C13 C12 -6.8(3) . . . . ?
C7 O2 C13 C14 175.25(19) . . . . ?
C15 N1 C14 O3 -177.1(3) . . . . ?
C28 N1 C14 O3 -3.3(5) . . . . ?
C15 N1 C14 C13 3.6(3) . . . . ?
C28 N1 C14 C13 177.3(3) . . . . ?
C12 C13 C14 O3 178.0(3) . . . . ?
O2 C13 C14 O3 -3.7(4) . . . . ?
C12 C13 C14 N1 -2.6(3) . . . . ?
O2 C13 C14 N1 175.7(2) . . . . ?
C14 N1 C15 C12 -3.2(3) . . . . ?
C28 N1 C15 C12 -177.2(2) . . . . ?
C13 C12 C15 N1 1.4(3) . . . . ?
C11 C12 C15 N1 -171.8(2) . . . . ?
C12 C11 C16 C17 132.6(3) . . . . ?
C10 C11 C16 C17 -102.4(3) . . . . ?
C12 C11 C16 C21 -46.1(3) . . . . ?
C10 C11 C16 C21 78.9(3) . . . . ?
C21 C16 C17 C18 -0.9(4) . . . . ?
C11 C16 C17 C18 -179.7(3) . . . . ?
C16 C17 C18 C19 0.9(5) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C19 C20 C21 C16 0.0(5) . . . . ?
C17 C16 C21 C20 0.5(4) . . . . ?
C11 C16 C21 C20 179.2(3) . . . . ?
C5 C6 C22 C23 -143.4(3) . . . . ?
C7 C6 C22 C23 40.1(4) . . . . ?
C5 C6 C22 C27 40.7(4) . . . . ?
C7 C6 C22 C27 -135.8(3) . . . . ?
C27 C22 C23 C24 -2.9(4) . . . . ?
C6 C22 C23 C24 -179.0(3) . . . . ?
C22 C23 C24 C25 1.0(5) . . . . ?
C23 C24 C25 C26 1.3(5) . . . . ?
C24 C25 C26 C27 -1.6(5) . . . . ?
C25 C26 C27 C22 -0.4(4) . . . . ?
C23 C22 C27 C26 2.6(4) . . . . ?
C6 C22 C27 C26 178.7(2) . . . . ?
C14 N1 C28 C29 129.4(3) . . . . ?
C15 N1 C28 C29 -57.4(4) . . . . ?
N1 C28 C29 C30 -65.1(3) . . . . ?
N1 C28 C29 C34 118.4(3) . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C28 C29 C30 C31 -176.5(3) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C28 C29 C34 C33 176.5(2) . . . . ?

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-4



