# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_rj_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1975115'
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H33 N5 O4 S'
_chemical_formula_weight         583.69

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      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                   8.3154(14)
_cell_length_b                   20.340(4)
_cell_length_c                   17.962(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.759(3)
_cell_angle_gamma                90
_cell_volume                     2974.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1379
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      19.70

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.154
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            18482
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.531
_diffrn_reflns_theta_max         27.567
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6830
_reflns_number_gt                2905
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0600P)²] 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         6830
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1675
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.002
_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 0.38956(10) 0.77193(4) 0.31705(5) 0.0530(3) Uani 1 1 d . . . . .
O1 O 0.1006(3) 0.42922(11) 0.58864(15) 0.0793(8) Uani 1 1 d . . . . .
O2 O 0.3104(3) 0.35795(10) 0.61306(13) 0.0617(6) Uani 1 1 d . . . . .
O3 O 0.2565(2) 0.81734(11) 0.31374(13) 0.0671(7) Uani 1 1 d . . . . .
O4 O 0.3716(3) 0.71782(11) 0.26525(13) 0.0680(7) Uani 1 1 d . . . . .
N1 N 0.9653(3) 0.68900(13) 0.60081(15) 0.0552(7) Uani 1 1 d . . . . .
N2 N 1.1342(4) 0.69234(19) 0.6230(2) 0.0699(9) Uani 1 1 d . . . . .
N3 N 0.6143(3) 0.68643(11) 0.54794(13) 0.0465(6) Uani 1 1 d . . . . .
N4 N 0.6787(3) 0.62844(11) 0.57715(14) 0.0511(7) Uani 1 1 d . . . . .
H4 H 0.783294 0.623551 0.590577 0.061 Uiso 1 1 calc R U . . .
N5 N 0.4289(3) 0.74131(12) 0.40124(14) 0.0495(7) Uani 1 1 d . . . . .
H5 H 0.442540 0.699579 0.407034 0.059 Uiso 1 1 calc R U . . .
C1 C 0.8883(4) 0.74018(15) 0.56913(16) 0.0444(7) Uani 1 1 d . . . . .
C2 C 0.7079(4) 0.73616(14) 0.54264(16) 0.0401(7) Uani 1 1 d . . . . .
C3 C 0.6190(3) 0.79759(13) 0.50826(17) 0.0420(7) Uani 1 1 d . . . . .
H3 H 0.677194 0.814066 0.469780 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4417(4) 0.78346(15) 0.46817(17) 0.0477(8) Uani 1 1 d . . . . .
H4A H 0.384913 0.762541 0.503935 0.057 Uiso 1 1 calc R U . . .
H4B H 0.386843 0.824824 0.452818 0.057 Uiso 1 1 calc R U . . .
C5 C 0.5742(4) 0.57737(14) 0.58505(16) 0.0454(8) Uani 1 1 d . . . . .
C6 C 0.4043(4) 0.58633(15) 0.57527(19) 0.0557(9) Uani 1 1 d . . . . .
H6 H 0.359165 0.627869 0.563928 0.067 Uiso 1 1 calc R U . . .
C7 C 0.3044(4) 0.53443(15) 0.58229(19) 0.0592(9) Uani 1 1 d . . . . .
H7 H 0.191877 0.541334 0.576172 0.071 Uiso 1 1 calc R U . . .
C8 C 0.3669(4) 0.47157(14) 0.59836(17) 0.0485(8) Uani 1 1 d . . . . .
C9 C 0.5362(4) 0.46289(15) 0.60983(18) 0.0542(9) Uani 1 1 d . . . . .
H9 H 0.581183 0.421528 0.622539 0.065 Uiso 1 1 calc R U . . .
C10 C 0.6370(4) 0.51454(15) 0.60260(17) 0.0525(8) Uani 1 1 d . . . . .
H10 H 0.749576 0.507595 0.609539 0.063 Uiso 1 1 calc R U . . .
C11 C 0.2619(4) 0.41360(17) 0.60171(19) 0.0568(9) Uani 1 1 d . . . . .
C12 C -0.0170(5) 0.37463(18) 0.5899(2) 0.0787(12) Uani 1 1 d . . . . .
H12A H -0.123155 0.385553 0.558771 0.094 Uiso 1 1 calc R U . . .
H12B H 0.022717 0.334782 0.570071 0.094 Uiso 1 1 calc R U . . .
C13 C -0.0313(5) 0.3650(2) 0.6683(3) 0.0961(14) Uani 1 1 d . . . . .
H13A H -0.074251 0.404201 0.686763 0.144 Uiso 1 1 calc R U . . .
H13B H 0.074952 0.355509 0.698823 0.144 Uiso 1 1 calc R U . . .
H13C H -0.104218 0.328909 0.671158 0.144 Uiso 1 1 calc R U . . .
C14 C 0.6197(3) 0.85210(14) 0.56602(17) 0.0441(7) Uani 1 1 d . . . . .
C15 C 0.5814(4) 0.83930(16) 0.63589(18) 0.0549(9) Uani 1 1 d . . . . .
H15 H 0.554055 0.796674 0.647369 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5827(4) 0.88836(17) 0.6890(2) 0.0642(10) Uani 1 1 d . . . . .
H16 H 0.554340 0.878754 0.735278 0.077 Uiso 1 1 calc R U . . .
C17 C 0.6256(4) 0.95117(18) 0.6738(2) 0.0695(10) Uani 1 1 d . . . . .
H17 H 0.631999 0.983856 0.710479 0.083 Uiso 1 1 calc R U . . .
C18 C 0.6591(5) 0.96539(17) 0.6039(2) 0.0786(12) Uani 1 1 d . . . . .
H18 H 0.683832 1.008309 0.592323 0.094 Uiso 1 1 calc R U . . .
C19 C 0.6564(4) 0.91584(15) 0.5503(2) 0.0606(9) Uani 1 1 d . . . . .
H19 H 0.679645 0.925993 0.503097 0.073 Uiso 1 1 calc R U . . .
C20 C 0.9759(3) 0.80322(15) 0.56052(18) 0.0459(8) Uani 1 1 d . . . . .
C21 C 1.0378(4) 0.84055(17) 0.6242(2) 0.0637(9) Uani 1 1 d . . . . .
H21 H 1.021846 0.826971 0.671649 0.076 Uiso 1 1 calc R U . . .
C22 C 1.1230(5) 0.8979(2) 0.6179(3) 0.0861(13) Uani 1 1 d . . . . .
H22 H 1.165809 0.922471 0.661070 0.103 Uiso 1 1 calc R U . . .
C23 C 1.1441(5) 0.9182(2) 0.5482(3) 0.0930(14) Uani 1 1 d . . . . .
H23 H 1.199068 0.957388 0.543781 0.112 Uiso 1 1 calc R U . . .
C24 C 1.0850(5) 0.8815(2) 0.4850(3) 0.0790(12) Uani 1 1 d . . . . .
H24 H 1.100137 0.895796 0.437699 0.095 Uiso 1 1 calc R U . . .
C25 C 1.0030(4) 0.82343(17) 0.4906(2) 0.0599(9) Uani 1 1 d . . . . .
H25 H 0.965997 0.797921 0.447589 0.072 Uiso 1 1 calc R U . . .
C26 C 0.5590(4) 0.81863(15) 0.30387(17) 0.0484(8) Uani 1 1 d . . . . .
C27 C 0.5548(5) 0.88596(17) 0.3069(2) 0.0697(10) Uani 1 1 d . . . . .
H27 H 0.462190 0.907172 0.316706 0.084 Uiso 1 1 calc R U . . .
C28 C 0.6882(5) 0.92231(17) 0.2955(2) 0.0748(11) Uani 1 1 d . . . . .
H28 H 0.683461 0.967930 0.297791 0.090 Uiso 1 1 calc R U . . .
C29 C 0.8276(4) 0.89324(16) 0.28073(19) 0.0561(9) Uani 1 1 d . . . . .
C30 C 0.8308(4) 0.82508(16) 0.27900(19) 0.0588(9) Uani 1 1 d . . . . .
H30 H 0.924170 0.803930 0.269982 0.071 Uiso 1 1 calc R U . . .
C31 C 0.6993(4) 0.78785(15) 0.29029(18) 0.0564(9) Uani 1 1 d . . . . .
H31 H 0.704566 0.742206 0.288808 0.068 Uiso 1 1 calc R U . . .
C32 C 0.9708(4) 0.93319(17) 0.2663(2) 0.0782(11) Uani 1 1 d . . . . .
H32A H 1.068564 0.906842 0.276643 0.117 Uiso 1 1 calc R U . . .
H32B H 0.985313 0.971050 0.298903 0.117 Uiso 1 1 calc R U . . .
H32C H 0.949628 0.947147 0.214155 0.117 Uiso 1 1 calc R U . . .
H2C H 1.173(5) 0.6623(18) 0.655(2) 0.084(14) Uiso 1 1 d . . . . .
H2D H 1.176(5) 0.743(2) 0.640(2) 0.134(17) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O4 1.429(2) . ?
S1 O3 1.433(2) . ?
S1 N5 1.606(2) . ?
S1 C26 1.755(3) . ?
O1 C11 1.351(4) . ?
O1 C12 1.483(4) . ?
O2 C11 1.205(3) . ?
N1 C1 1.292(3) . ?
N1 N2 1.382(4) . ?
N2 H2C 0.86(4) . ?
N2 H2D 1.10(5) . ?
N3 C2 1.292(3) . ?
N3 N4 1.356(3) . ?
N4 C5 1.380(3) . ?
N4 H4 0.8600 . ?
N5 C4 1.463(3) . ?
N5 H5 0.8600 . ?
C1 C2 1.480(4) . ?
C1 C20 1.498(4) . ?
C2 C3 1.518(4) . ?
C3 C14 1.518(4) . ?
C3 C4 1.530(4) . ?
C3 H3 0.9800 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C10 1.392(4) . ?
C5 C6 1.400(4) . ?
C6 C7 1.365(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(4) . ?
C8 C11 1.476(4) . ?
C9 C10 1.366(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C13 1.450(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.374(4) . ?
C14 C15 1.381(4) . ?
C15 C16 1.379(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.391(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.382(4) . ?
C20 C21 1.382(4) . ?
C21 C22 1.381(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.365(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.371(4) . ?
C26 C31 1.389(4) . ?
C27 C28 1.384(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.374(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(4) . ?
C29 C32 1.507(4) . ?
C30 C31 1.379(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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
O4 S1 O3 119.48(14) . . ?
O4 S1 N5 106.77(14) . . ?
O3 S1 N5 107.23(14) . . ?
O4 S1 C26 108.00(14) . . ?
O3 S1 C26 106.25(15) . . ?
N5 S1 C26 108.77(14) . . ?
C11 O1 C12 117.1(3) . . ?
C1 N1 N2 118.1(3) . . ?
N1 N2 H2C 113(3) . . ?
N1 N2 H2D 112(2) . . ?
H2C N2 H2D 115(3) . . ?
C2 N3 N4 120.9(2) . . ?
N3 N4 C5 119.2(2) . . ?
N3 N4 H4 120.4 . . ?
C5 N4 H4 120.4 . . ?
C4 N5 S1 120.9(2) . . ?
C4 N5 H5 119.6 . . ?
S1 N5 H5 119.6 . . ?
N1 C1 C2 118.4(3) . . ?
N1 C1 C20 121.8(3) . . ?
C2 C1 C20 119.7(3) . . ?
N3 C2 C1 127.3(3) . . ?
N3 C2 C3 115.1(2) . . ?
C1 C2 C3 117.6(2) . . ?
C14 C3 C2 112.9(2) . . ?
C14 C3 C4 109.1(2) . . ?
C2 C3 C4 112.3(2) . . ?
C14 C3 H3 107.4 . . ?
C2 C3 H3 107.4 . . ?
C4 C3 H3 107.4 . . ?
N5 C4 C3 113.5(2) . . ?
N5 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
N5 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N4 C5 C10 120.0(3) . . ?
N4 C5 C6 122.0(3) . . ?
C10 C5 C6 118.0(3) . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 121.5(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 118.2(3) . . ?
C7 C8 C11 123.0(3) . . ?
C9 C8 C11 118.8(3) . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C5 121.2(3) . . ?
C9 C10 H10 119.4 . . ?
C5 C10 H10 119.4 . . ?
O2 C11 O1 122.4(3) . . ?
O2 C11 C8 125.2(3) . . ?
O1 C11 C8 112.3(3) . . ?
C13 C12 O1 107.5(3) . . ?
C13 C12 H12A 110.2 . . ?
O1 C12 H12A 110.2 . . ?
C13 C12 H12B 110.2 . . ?
O1 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 117.8(3) . . ?
C19 C14 C3 121.2(3) . . ?
C15 C14 C3 120.9(3) . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.3(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.9(3) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C25 C20 C21 119.1(3) . . ?
C25 C20 C1 121.4(3) . . ?
C21 C20 C1 119.4(3) . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 120.5(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
C27 C26 C31 119.1(3) . . ?
C27 C26 S1 120.5(3) . . ?
C31 C26 S1 120.4(2) . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 122.2(3) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C30 117.1(3) . . ?
C28 C29 C32 121.9(3) . . ?
C30 C29 C32 121.0(3) . . ?
C31 C30 C29 121.8(3) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C26 119.9(3) . . ?
C30 C31 H31 120.1 . . ?
C26 C31 H31 120.1 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C2 N3 N4 C5 177.1(3) . . . . ?
O4 S1 N5 C4 -175.2(2) . . . . ?
O3 S1 N5 C4 -46.0(2) . . . . ?
C26 S1 N5 C4 68.5(2) . . . . ?
N2 N1 C1 C2 177.8(3) . . . . ?
N2 N1 C1 C20 -3.8(4) . . . . ?
N4 N3 C2 C1 -3.3(4) . . . . ?
N4 N3 C2 C3 179.5(2) . . . . ?
N1 C1 C2 N3 0.7(4) . . . . ?
C20 C1 C2 N3 -177.8(3) . . . . ?
N1 C1 C2 C3 177.8(3) . . . . ?
C20 C1 C2 C3 -0.7(4) . . . . ?
N3 C2 C3 C14 109.2(3) . . . . ?
C1 C2 C3 C14 -68.2(3) . . . . ?
N3 C2 C3 C4 -14.7(3) . . . . ?
C1 C2 C3 C4 167.8(2) . . . . ?
S1 N5 C4 C3 -101.5(3) . . . . ?
C14 C3 C4 N5 168.4(2) . . . . ?
C2 C3 C4 N5 -65.5(3) . . . . ?
N3 N4 C5 C10 169.2(3) . . . . ?
N3 N4 C5 C6 -10.3(4) . . . . ?
N4 C5 C6 C7 178.9(3) . . . . ?
C10 C5 C6 C7 -0.5(5) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C6 C7 C8 C9 2.2(5) . . . . ?
C6 C7 C8 C11 -176.1(3) . . . . ?
C7 C8 C9 C10 -2.4(5) . . . . ?
C11 C8 C9 C10 176.0(3) . . . . ?
C8 C9 C10 C5 1.2(5) . . . . ?
N4 C5 C10 C9 -179.2(3) . . . . ?
C6 C5 C10 C9 0.3(5) . . . . ?
C12 O1 C11 O2 0.9(5) . . . . ?
C12 O1 C11 C8 179.5(3) . . . . ?
C7 C8 C11 O2 177.5(3) . . . . ?
C9 C8 C11 O2 -0.7(5) . . . . ?
C7 C8 C11 O1 -1.0(5) . . . . ?
C9 C8 C11 O1 -179.2(3) . . . . ?
C11 O1 C12 C13 85.8(4) . . . . ?
C2 C3 C14 C19 134.1(3) . . . . ?
C4 C3 C14 C19 -100.2(3) . . . . ?
C2 C3 C14 C15 -46.7(4) . . . . ?
C4 C3 C14 C15 79.0(3) . . . . ?
C19 C14 C15 C16 -1.2(5) . . . . ?
C3 C14 C15 C16 179.5(3) . . . . ?
C14 C15 C16 C17 -1.3(5) . . . . ?
C15 C16 C17 C18 3.3(5) . . . . ?
C16 C17 C18 C19 -2.7(6) . . . . ?
C15 C14 C19 C18 1.7(5) . . . . ?
C3 C14 C19 C18 -179.0(3) . . . . ?
C17 C18 C19 C14 0.2(6) . . . . ?
N1 C1 C20 C25 106.6(4) . . . . ?
C2 C1 C20 C25 -75.0(4) . . . . ?
N1 C1 C20 C21 -70.4(4) . . . . ?
C2 C1 C20 C21 108.0(3) . . . . ?
C25 C20 C21 C22 1.1(5) . . . . ?
C1 C20 C21 C22 178.2(3) . . . . ?
C20 C21 C22 C23 1.0(6) . . . . ?
C21 C22 C23 C24 -1.6(6) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C23 C24 C25 C20 2.0(5) . . . . ?
C21 C20 C25 C24 -2.6(5) . . . . ?
C1 C20 C25 C24 -179.6(3) . . . . ?
O4 S1 C26 C27 141.1(3) . . . . ?
O3 S1 C26 C27 11.8(3) . . . . ?
N5 S1 C26 C27 -103.3(3) . . . . ?
O4 S1 C26 C31 -38.9(3) . . . . ?
O3 S1 C26 C31 -168.3(2) . . . . ?
N5 S1 C26 C31 76.6(3) . . . . ?
C31 C26 C27 C28 0.9(5) . . . . ?
S1 C26 C27 C28 -179.1(3) . . . . ?
C26 C27 C28 C29 0.1(6) . . . . ?
C27 C28 C29 C30 -1.1(6) . . . . ?
C27 C28 C29 C32 178.4(4) . . . . ?
C28 C29 C30 C31 1.0(5) . . . . ?
C32 C29 C30 C31 -178.4(3) . . . . ?
C29 C30 C31 C26 0.0(5) . . . . ?
C27 C26 C31 C30 -0.9(5) . . . . ?
S1 C26 C31 C30 179.1(2) . . . . ?

_refine_diff_density_max         0.404
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_rj_0m
_database_code_depnum_ccdc_archive 'CCDC 1975117'
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H29 Cl0 N3 O4 S'
_chemical_formula_weight         551.64

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'
Cl Cl 0.1484 0.1585 '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      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                   14.818(6)
_cell_length_b                   11.920(5)
_cell_length_c                   16.557(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.828(7)
_cell_angle_gamma                90
_cell_volume                     2923(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2815
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      22.25

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.151
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            18161
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.106
_diffrn_reflns_theta_max         27.896
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6834
_reflns_number_gt                3351
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0600P)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         6834
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1434
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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
S1 S 0.34947(4) 0.40588(5) 0.81607(3) 0.05727(19) Uani 1 1 d . . . . .
O1 O 0.32616(11) 0.29047(12) 0.82016(9) 0.0704(5) Uani 1 1 d . . . . .
O2 O -0.05842(13) 0.44305(15) 0.19016(10) 0.0872(6) Uani 1 1 d . . . . .
O3 O 0.35033(11) 0.47386(13) 0.88712(8) 0.0742(5) Uani 1 1 d . . . . .
O4 O -0.04676(12) 0.62869(14) 0.17737(9) 0.0791(5) Uani 1 1 d . . . . .
N1 N 0.27391(12) 0.46781(13) 0.75395(9) 0.0513(4) Uani 1 1 d . . . . .
N2 N 0.17447(12) 0.49982(14) 0.55623(10) 0.0545(5) Uani 1 1 d . . . . .
N3 N 0.15162(12) 0.59054(14) 0.51999(10) 0.0553(5) Uani 1 1 d . . . . .
C1 C 0.24426(13) 0.42921(16) 0.67767(12) 0.0478(5) Uani 1 1 d . . . . .
C2 C 0.21928(14) 0.51721(17) 0.62943(12) 0.0507(5) Uani 1 1 d . . . . .
C3 C 0.24405(15) 0.62840(17) 0.66718(13) 0.0574(6) Uani 1 1 d . . . . .
H3 H 0.190589 0.676777 0.667677 0.069 Uiso 1 1 calc R U . . .
C4 C 0.27115(16) 0.59414(17) 0.75426(13) 0.0608(6) Uani 1 1 d . . . . .
H4A H 0.329854 0.624717 0.769711 0.073 Uiso 1 1 calc R U . . .
H4B H 0.227168 0.621097 0.791835 0.073 Uiso 1 1 calc R U . . .
C5 C 0.10369(14) 0.57003(17) 0.44523(12) 0.0507(5) Uani 1 1 d . . . . .
C6 C 0.07415(16) 0.46578(18) 0.41898(13) 0.0585(6) Uani 1 1 d . . . . .
H6 H 0.084869 0.402791 0.451014 0.070 Uiso 1 1 calc R U . . .
C7 C 0.02898(15) 0.45519(18) 0.34557(13) 0.0589(6) Uani 1 1 d . . . . .
H7 H 0.008996 0.384873 0.328485 0.071 Uiso 1 1 calc R U . . .
C8 C 0.01274(14) 0.54816(18) 0.29651(12) 0.0523(5) Uani 1 1 d . . . . .
C9 C 0.04181(15) 0.65271(19) 0.32309(13) 0.0601(6) Uani 1 1 d . . . . .
H9 H 0.030913 0.715678 0.291078 0.072 Uiso 1 1 calc R U . . .
C10 C 0.08721(15) 0.66379(18) 0.39743(13) 0.0575(6) Uani 1 1 d . . . . .
H10 H 0.106535 0.734104 0.415112 0.069 Uiso 1 1 calc R U . . .
C11 C -0.03419(15) 0.5324(2) 0.21677(14) 0.0597(6) Uani 1 1 d . . . . .
C12 C -0.0861(2) 0.6257(2) 0.09608(15) 0.0864(8) Uani 1 1 d . . . . .
H12A H -0.134047 0.680908 0.090651 0.104 Uiso 1 1 calc R U . . .
H12B H -0.111712 0.552210 0.084980 0.104 Uiso 1 1 calc R U . . .
C13 C -0.0151(2) 0.6504(2) 0.03855(16) 0.0991(9) Uani 1 1 d . . . . .
H13A H -0.041829 0.659263 -0.014650 0.149 Uiso 1 1 calc R U . . .
H13B H 0.027421 0.589628 0.038459 0.149 Uiso 1 1 calc R U . . .
H13C H 0.015434 0.718349 0.054303 0.149 Uiso 1 1 calc R U . . .
C14 C 0.31830(18) 0.68621(18) 0.62115(13) 0.0612(6) Uani 1 1 d . . . . .
C15 C 0.3076(3) 0.7917(2) 0.5905(2) 0.1106(11) Uani 1 1 d . . . . .
H15 H 0.254077 0.830151 0.598636 0.133 Uiso 1 1 calc R U . . .
C16 C 0.3753(3) 0.8427(3) 0.5475(2) 0.1298(14) Uani 1 1 d . . . . .
H16 H 0.365285 0.913557 0.525399 0.156 Uiso 1 1 calc R U . . .
C17 C 0.4548(3) 0.7917(3) 0.53717(18) 0.1037(11) Uani 1 1 d . . . . .
H17 H 0.500410 0.827753 0.509978 0.124 Uiso 1 1 calc R U . . .
C18 C 0.4676(2) 0.6868(3) 0.56694(18) 0.1012(10) Uani 1 1 d . . . . .
H18 H 0.522021 0.649714 0.559911 0.121 Uiso 1 1 calc R U . . .
C19 C 0.3985(2) 0.6350(2) 0.60816(16) 0.0865(8) Uani 1 1 d . . . . .
H19 H 0.407526 0.562534 0.627568 0.104 Uiso 1 1 calc R U . . .
C20 C 0.45370(15) 0.41962(18) 0.76971(12) 0.0536(5) Uani 1 1 d . . . . .
C21 C 0.50944(17) 0.5095(2) 0.78884(15) 0.0710(7) Uani 1 1 d . . . . .
H21 H 0.494262 0.559213 0.829502 0.085 Uiso 1 1 calc R U . . .
C22 C 0.58737(19) 0.5248(2) 0.74741(18) 0.0863(8) Uani 1 1 d . . . . .
H22 H 0.624724 0.585321 0.760391 0.104 Uiso 1 1 calc R U . . .
C23 C 0.61104(19) 0.4524(3) 0.68718(19) 0.0899(9) Uani 1 1 d . . . . .
C24 C 0.5551(2) 0.3612(3) 0.66972(17) 0.0883(8) Uani 1 1 d . . . . .
H24 H 0.570810 0.310793 0.629694 0.106 Uiso 1 1 calc R U . . .
C25 C 0.47655(17) 0.3444(2) 0.71081(14) 0.0700(7) Uani 1 1 d . . . . .
H25 H 0.439682 0.283106 0.698821 0.084 Uiso 1 1 calc R U . . .
C26 C 0.6967(2) 0.4710(3) 0.6402(2) 0.1484(15) Uani 1 1 d . . . . .
H26A H 0.696443 0.421935 0.594281 0.223 Uiso 1 1 calc R U . . .
H26B H 0.748548 0.455366 0.674593 0.223 Uiso 1 1 calc R U . . .
H26C H 0.698878 0.547547 0.622317 0.223 Uiso 1 1 calc R U . . .
C27 C 0.23843(13) 0.30995(16) 0.65285(12) 0.0479(5) Uani 1 1 d . . . . .
C28 C 0.27794(15) 0.27800(19) 0.58179(13) 0.0631(6) Uani 1 1 d . . . . .
H28 H 0.309839 0.330483 0.552480 0.076 Uiso 1 1 calc R U . . .
C29 C 0.27054(19) 0.1690(2) 0.55391(16) 0.0800(8) Uani 1 1 d . . . . .
H29 H 0.297997 0.148010 0.506500 0.096 Uiso 1 1 calc R U . . .
C30 C 0.2225(2) 0.0921(2) 0.5965(2) 0.0871(9) Uani 1 1 d . . . . .
H30 H 0.217486 0.018648 0.578010 0.105 Uiso 1 1 calc R U . . .
C31 C 0.18176(18) 0.1229(2) 0.66645(18) 0.0779(7) Uani 1 1 d . . . . .
H31 H 0.148166 0.070621 0.694373 0.093 Uiso 1 1 calc R U . . .
C32 C 0.19026(15) 0.23056(18) 0.69547(14) 0.0613(6) Uani 1 1 d . . . . .
H32 H 0.163799 0.250324 0.743622 0.074 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 O1 1.4205(16) . ?
S1 O3 1.4282(16) . ?
S1 N1 1.6682(18) . ?
S1 C20 1.754(2) . ?
O2 C11 1.203(3) . ?
O4 C11 1.330(3) . ?
O4 C12 1.450(3) . ?
N1 C1 1.402(2) . ?
N1 C4 1.506(2) . ?
N2 N3 1.277(2) . ?
N2 C2 1.379(2) . ?
N3 C5 1.429(3) . ?
C1 C2 1.363(3) . ?
C1 C27 1.482(3) . ?
C2 C3 1.506(3) . ?
C3 C14 1.523(3) . ?
C3 C4 1.539(3) . ?
C3 H3 0.9800 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.383(3) . ?
C5 C10 1.387(3) . ?
C6 C7 1.375(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(3) . ?
C8 C11 1.484(3) . ?
C9 C10 1.390(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C13 1.471(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.359(3) . ?
C14 C15 1.363(3) . ?
C15 C16 1.389(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.341(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.355(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.375(3) . ?
C20 C21 1.383(3) . ?
C21 C22 1.374(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.373(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(4) . ?
C23 C26 1.525(4) . ?
C24 C25 1.381(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.384(3) . ?
C27 C32 1.391(3) . ?
C28 C29 1.382(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.370(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.374(3) . ?
C31 H31 0.9300 . ?
C32 H32 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
O1 S1 O3 120.40(10) . . ?
O1 S1 N1 107.37(9) . . ?
O3 S1 N1 104.18(10) . . ?
O1 S1 C20 109.27(10) . . ?
O3 S1 C20 108.82(10) . . ?
N1 S1 C20 105.77(9) . . ?
C11 O4 C12 118.7(2) . . ?
C1 N1 C4 108.87(15) . . ?
C1 N1 S1 126.53(14) . . ?
C4 N1 S1 117.26(13) . . ?
N3 N2 C2 113.49(17) . . ?
N2 N3 C5 112.29(17) . . ?
C2 C1 N1 110.30(17) . . ?
C2 C1 C27 124.32(19) . . ?
N1 C1 C27 125.37(17) . . ?
C1 C2 N2 120.91(18) . . ?
C1 C2 C3 112.10(18) . . ?
N2 C2 C3 126.97(18) . . ?
C2 C3 C14 111.16(18) . . ?
C2 C3 C4 102.01(16) . . ?
C14 C3 C4 114.69(18) . . ?
C2 C3 H3 109.6 . . ?
C14 C3 H3 109.6 . . ?
C4 C3 H3 109.6 . . ?
N1 C4 C3 105.57(16) . . ?
N1 C4 H4A 110.6 . . ?
C3 C4 H4A 110.6 . . ?
N1 C4 H4B 110.6 . . ?
C3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.8 . . ?
C6 C5 C10 119.8(2) . . ?
C6 C5 N3 124.73(18) . . ?
C10 C5 N3 115.49(19) . . ?
C7 C6 C5 120.05(19) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.9(2) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 C11 121.9(2) . . ?
C7 C8 C11 119.1(2) . . ?
C8 C9 C10 120.23(19) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C5 C10 C9 120.0(2) . . ?
C5 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
O2 C11 O4 123.3(2) . . ?
O2 C11 C8 124.3(2) . . ?
O4 C11 C8 112.4(2) . . ?
O4 C12 C13 108.7(2) . . ?
O4 C12 H12A 109.9 . . ?
C13 C12 H12A 109.9 . . ?
O4 C12 H12B 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 116.6(3) . . ?
C19 C14 C3 121.7(2) . . ?
C15 C14 C3 121.8(3) . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C14 C19 C18 122.6(3) . . ?
C14 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C25 C20 C21 120.6(2) . . ?
C25 C20 S1 119.32(18) . . ?
C21 C20 S1 119.99(18) . . ?
C22 C21 C20 119.6(2) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 118.5(3) . . ?
C22 C23 C26 121.0(3) . . ?
C24 C23 C26 120.5(3) . . ?
C25 C24 C23 121.1(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C20 C25 C24 119.0(2) . . ?
C20 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 118.8(2) . . ?
C28 C27 C1 118.51(19) . . ?
C32 C27 C1 122.57(19) . . ?
C29 C28 C27 120.8(2) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 120.0(2) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 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
O1 S1 N1 C1 -47.07(19) . . . . ?
O3 S1 N1 C1 -175.81(16) . . . . ?
C20 S1 N1 C1 69.53(18) . . . . ?
O1 S1 N1 C4 166.37(14) . . . . ?
O3 S1 N1 C4 37.62(17) . . . . ?
C20 S1 N1 C4 -77.03(16) . . . . ?
C2 N2 N3 C5 -178.75(17) . . . . ?
C4 N1 C1 C2 -2.3(2) . . . . ?
S1 N1 C1 C2 -151.14(16) . . . . ?
C4 N1 C1 C27 179.08(18) . . . . ?
S1 N1 C1 C27 30.3(3) . . . . ?
N1 C1 C2 N2 -169.60(17) . . . . ?
C27 C1 C2 N2 9.0(3) . . . . ?
N1 C1 C2 C3 8.8(2) . . . . ?
C27 C1 C2 C3 -172.61(18) . . . . ?
N3 N2 C2 C1 176.64(18) . . . . ?
N3 N2 C2 C3 -1.5(3) . . . . ?
C1 C2 C3 C14 111.6(2) . . . . ?
N2 C2 C3 C14 -70.1(3) . . . . ?
C1 C2 C3 C4 -11.1(2) . . . . ?
N2 C2 C3 C4 167.2(2) . . . . ?
C1 N1 C4 C3 -4.7(2) . . . . ?
S1 N1 C4 C3 147.45(15) . . . . ?
C2 C3 C4 N1 8.9(2) . . . . ?
C14 C3 C4 N1 -111.3(2) . . . . ?
N2 N3 C5 C6 8.1(3) . . . . ?
N2 N3 C5 C10 -171.76(18) . . . . ?
C10 C5 C6 C7 0.3(3) . . . . ?
N3 C5 C6 C7 -179.6(2) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C6 C7 C8 C11 178.4(2) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C11 C8 C9 C10 -178.7(2) . . . . ?
C6 C5 C10 C9 -0.5(3) . . . . ?
N3 C5 C10 C9 179.36(19) . . . . ?
C8 C9 C10 C5 0.1(3) . . . . ?
C12 O4 C11 O2 -4.3(3) . . . . ?
C12 O4 C11 C8 175.7(2) . . . . ?
C9 C8 C11 O2 177.9(2) . . . . ?
C7 C8 C11 O2 -1.4(3) . . . . ?
C9 C8 C11 O4 -2.1(3) . . . . ?
C7 C8 C11 O4 178.65(19) . . . . ?
C11 O4 C12 C13 -107.1(3) . . . . ?
C2 C3 C14 C19 -55.6(3) . . . . ?
C4 C3 C14 C19 59.4(3) . . . . ?
C2 C3 C14 C15 124.0(3) . . . . ?
C4 C3 C14 C15 -120.9(3) . . . . ?
C19 C14 C15 C16 0.8(4) . . . . ?
C3 C14 C15 C16 -178.9(3) . . . . ?
C14 C15 C16 C17 -2.6(6) . . . . ?
C15 C16 C17 C18 2.4(6) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C15 C14 C19 C18 1.0(4) . . . . ?
C3 C14 C19 C18 -179.3(2) . . . . ?
C17 C18 C19 C14 -1.1(5) . . . . ?
O1 S1 C20 C25 32.6(2) . . . . ?
O3 S1 C20 C25 165.86(17) . . . . ?
N1 S1 C20 C25 -82.73(19) . . . . ?
O1 S1 C20 C21 -151.48(18) . . . . ?
O3 S1 C20 C21 -18.2(2) . . . . ?
N1 S1 C20 C21 93.22(19) . . . . ?
C25 C20 C21 C22 1.3(4) . . . . ?
S1 C20 C21 C22 -174.56(19) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C21 C22 C23 C24 -1.2(4) . . . . ?
C21 C22 C23 C26 178.8(3) . . . . ?
C22 C23 C24 C25 1.1(4) . . . . ?
C26 C23 C24 C25 -178.9(3) . . . . ?
C21 C20 C25 C24 -1.4(3) . . . . ?
S1 C20 C25 C24 174.51(19) . . . . ?
C23 C24 C25 C20 0.2(4) . . . . ?
C2 C1 C27 C28 52.6(3) . . . . ?
N1 C1 C27 C28 -129.0(2) . . . . ?
C2 C1 C27 C32 -123.4(2) . . . . ?
N1 C1 C27 C32 55.0(3) . . . . ?
C32 C27 C28 C29 -0.6(3) . . . . ?
C1 C27 C28 C29 -176.8(2) . . . . ?
C27 C28 C29 C30 0.9(4) . . . . ?
C28 C29 C30 C31 0.1(4) . . . . ?
C29 C30 C31 C32 -1.4(4) . . . . ?
C30 C31 C32 C27 1.7(4) . . . . ?
C28 C27 C32 C31 -0.7(3) . . . . ?
C1 C27 C32 C31 175.3(2) . . . . ?

_refine_diff_density_max         0.167
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.047

