# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mx5636
_database_code_depnum_ccdc_archive 'CCDC 1860062'
_audit_update_record             
;
2018-09-25 deposited with the CCDC.
2018-12-25 downloaded from the CCDC.
;
_audit_creation_date             2018-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H27 N O4 S'
_chemical_formula_sum            'C32 H27 N O4 S'
_chemical_formula_weight         521.60
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   13.6813(19)
_cell_length_b                   13.6813(19)
_cell_length_c                   29.053(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5438.0(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14402
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4744
_cell_measurement_theta_min      1.4884
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.204
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            60773
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         1.645
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                6150
_reflns_number_total             6182
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 2253 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+2.5983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1119
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C17(H17), C18(H18),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C30(H30),
  C31(H31)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.17216(6) 0.49068(6) 0.64798(3) 0.0390(2) Uani 1 1 d . . . . .
O1 O -0.1147(2) 0.53302(19) 0.68380(8) 0.0462(6) Uani 1 1 d . . . . .
O2 O -0.2723(2) 0.4684(2) 0.65574(9) 0.0512(7) Uani 1 1 d . . . . .
O3 O -0.26668(17) 0.48439(18) 0.55796(8) 0.0414(6) Uani 1 1 d . . . . .
O4 O 0.05147(16) 0.71157(16) 0.57748(7) 0.0344(5) Uani 1 1 d . . . . .
N1 N -0.1664(2) 0.57507(19) 0.60450(9) 0.0330(6) Uani 1 1 d . . . . .
C1 C 0.0226(2) 0.7603(2) 0.61715(11) 0.0332(7) Uani 1 1 d . . . . .
C2 C 0.0723(3) 0.8382(2) 0.63653(12) 0.0400(8) Uani 1 1 d . . . . .
H2 H 0.129554 0.864895 0.622928 0.048 Uiso 1 1 calc R . . . .
C3 C 0.0333(3) 0.8748(3) 0.67700(13) 0.0449(9) Uani 1 1 d . . . . .
H3 H 0.065398 0.927393 0.692116 0.054 Uiso 1 1 calc R . . . .
C4 C -0.0522(3) 0.8362(3) 0.69614(12) 0.0439(8) Uani 1 1 d . . . . .
H4 H -0.077310 0.863872 0.723701 0.053 Uiso 1 1 calc R . . . .
C5 C -0.1010(3) 0.7589(3) 0.67597(12) 0.0399(8) Uani 1 1 d . . . . .
H5 H -0.159036 0.733238 0.689183 0.048 Uiso 1 1 calc R . . . .
C6 C -0.0619(2) 0.7195(2) 0.63521(10) 0.0322(6) Uani 1 1 d . . . . .
C7 C -0.0844(2) 0.6399(2) 0.60473(11) 0.0315(7) Uani 1 1 d . . . . .
C8 C -0.0148(2) 0.6373(2) 0.57153(10) 0.0307(6) Uani 1 1 d . . . . .
C9 C -0.0130(2) 0.5718(2) 0.53049(11) 0.0308(6) Uani 1 1 d . . . . .
H9 H -0.032668 0.506341 0.542700 0.037 Uiso 1 1 calc R . . . .
C10 C -0.0971(2) 0.6002(2) 0.49609(11) 0.0329(7) Uani 1 1 d . . . . .
H10 H -0.111470 0.540575 0.477344 0.039 Uiso 1 1 calc R . . . .
C11 C -0.1918(2) 0.6246(2) 0.52320(11) 0.0348(7) Uani 1 1 d . . . . .
H11A H -0.185994 0.691354 0.536007 0.042 Uiso 1 1 calc R . . . .
H11B H -0.247724 0.624296 0.501579 0.042 Uiso 1 1 calc R . . . .
C12 C -0.2131(2) 0.5543(2) 0.56199(11) 0.0339(7) Uani 1 1 d . . . . .
C13 C 0.0872(2) 0.5547(2) 0.50905(11) 0.0324(7) Uani 1 1 d . . . . .
C14 C 0.1202(2) 0.4592(3) 0.50484(11) 0.0357(7) Uani 1 1 d . . . . .
H14 H 0.080510 0.407067 0.515704 0.043 Uiso 1 1 calc R . . . .
C15 C 0.2104(3) 0.4384(3) 0.48498(11) 0.0418(8) Uani 1 1 d . . . . .
H15 H 0.231207 0.372413 0.482379 0.050 Uiso 1 1 calc R . . . .
C16 C 0.2703(3) 0.5128(3) 0.46894(11) 0.0414(8) Uani 1 1 d . . . . .
C17 C 0.2378(3) 0.6083(3) 0.47395(12) 0.0424(8) Uani 1 1 d . . . . .
H17 H 0.278122 0.660468 0.463605 0.051 Uiso 1 1 calc R . . . .
C18 C 0.1481(3) 0.6295(3) 0.49369(12) 0.0401(8) Uani 1 1 d . . . . .
H18 H 0.127859 0.695655 0.496758 0.048 Uiso 1 1 calc R . . . .
C19 C 0.3663(3) 0.4905(4) 0.44566(14) 0.0583(11) Uani 1 1 d . . . . .
H19A H 0.415303 0.473625 0.468956 0.087 Uiso 1 1 calc GR . . . .
H19B H 0.388226 0.548051 0.428419 0.087 Uiso 1 1 calc GR . . . .
H19C H 0.357820 0.435408 0.424486 0.087 Uiso 1 1 calc GR . . . .
C20 C -0.0747(2) 0.6817(2) 0.46240(11) 0.0330(7) Uani 1 1 d . . . . .
C21 C -0.0555(3) 0.7765(3) 0.47695(12) 0.0410(8) Uani 1 1 d . . . . .
H21 H -0.055498 0.791088 0.508924 0.049 Uiso 1 1 calc R . . . .
C22 C -0.0365(3) 0.8499(3) 0.44548(13) 0.0468(9) Uani 1 1 d . . . . .
H22 H -0.024142 0.914486 0.456043 0.056 Uiso 1 1 calc R . . . .
C23 C -0.0354(3) 0.8303(3) 0.39888(13) 0.0508(9) Uani 1 1 d . . . . .
H23 H -0.021428 0.880776 0.377385 0.061 Uiso 1 1 calc R . . . .
C24 C -0.0547(3) 0.7367(3) 0.38390(13) 0.0518(10) Uani 1 1 d . . . . .
H24 H -0.054809 0.722560 0.351883 0.062 Uiso 1 1 calc R . . . .
C25 C -0.0739(3) 0.6630(3) 0.41543(11) 0.0392(8) Uani 1 1 d . . . . .
H25 H -0.086818 0.598654 0.404705 0.047 Uiso 1 1 calc R . . . .
C26 C -0.1105(3) 0.3901(3) 0.62437(12) 0.0392(8) Uani 1 1 d . . . . .
C27 C -0.0093(3) 0.3876(3) 0.62684(12) 0.0435(8) Uani 1 1 d . . . . .
H27 H 0.025261 0.434947 0.644392 0.052 Uiso 1 1 calc R . . . .
C28 C 0.0403(3) 0.3154(3) 0.60340(14) 0.0501(9) Uani 1 1 d . . . . .
H28 H 0.109662 0.313360 0.605008 0.060 Uiso 1 1 calc R . . . .
C29 C -0.0088(4) 0.2454(3) 0.57744(15) 0.0588(11) Uani 1 1 d . . . . .
C30 C -0.1105(4) 0.2470(3) 0.57739(17) 0.0647(13) Uani 1 1 d . . . . .
H30 H -0.145376 0.197823 0.561200 0.078 Uiso 1 1 calc R . . . .
C31 C -0.1617(3) 0.3193(3) 0.60060(15) 0.0525(10) Uani 1 1 d . . . . .
H31 H -0.231146 0.320073 0.600153 0.063 Uiso 1 1 calc R . . . .
C32 C 0.0471(4) 0.1699(4) 0.5498(2) 0.0925(18) Uani 1 1 d . . . . .
H32A H 0.113342 0.193901 0.543737 0.139 Uiso 1 1 calc GR . . . .
H32B H 0.013428 0.158295 0.520514 0.139 Uiso 1 1 calc GR . . . .
H32C H 0.050612 0.108701 0.567228 0.139 Uiso 1 1 calc GR . . . .


_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 1.427(3) . ?
S1 O2 1.422(3) . ?
S1 N1 1.713(3) . ?
S1 C26 1.755(4) . ?
O3 C12 1.211(4) . ?
O4 C1 1.389(4) . ?
O4 C8 1.373(4) . ?
N1 C7 1.430(4) . ?
N1 C12 1.419(4) . ?
C1 C2 1.384(5) . ?
C1 C6 1.387(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(4) . ?
C6 C7 1.437(4) . ?
C7 C8 1.356(4) . ?
C8 C9 1.492(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.573(4) . ?
C9 C13 1.524(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.552(4) . ?
C10 C20 1.515(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.509(4) . ?
C13 C14 1.388(5) . ?
C13 C18 1.393(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(5) . ?
C16 C17 1.389(5) . ?
C16 C19 1.508(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(5) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.389(5) . ?
C20 C25 1.388(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(5) . ?
C26 C31 1.381(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(6) . ?
C29 C30 1.391(7) . ?
C29 C32 1.516(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(6) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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 S1 N1 103.83(14) . . ?
O1 S1 C26 109.80(17) . . ?
O2 S1 O1 120.14(17) . . ?
O2 S1 N1 107.79(15) . . ?
O2 S1 C26 110.95(17) . . ?
N1 S1 C26 102.61(15) . . ?
C8 O4 C1 105.8(2) . . ?
C7 N1 S1 116.8(2) . . ?
C12 N1 S1 119.1(2) . . ?
C12 N1 C7 118.8(3) . . ?
C2 C1 O4 124.6(3) . . ?
C2 C1 C6 124.5(3) . . ?
C6 C1 O4 111.0(3) . . ?
C1 C2 H2 122.1 . . ?
C1 C2 C3 115.8(3) . . ?
C3 C2 H2 122.1 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 121.1 . . ?
C4 C5 C6 117.9(3) . . ?
C6 C5 H5 121.1 . . ?
C1 C6 C5 118.7(3) . . ?
C1 C6 C7 104.6(3) . . ?
C5 C6 C7 136.7(3) . . ?
N1 C7 C6 129.9(3) . . ?
C8 C7 N1 122.1(3) . . ?
C8 C7 C6 107.9(3) . . ?
O4 C8 C9 122.3(3) . . ?
C7 C8 O4 110.8(3) . . ?
C7 C8 C9 126.6(3) . . ?
C8 C9 H9 104.5 . . ?
C8 C9 C10 110.3(3) . . ?
C8 C9 C13 115.7(3) . . ?
C10 C9 H9 104.5 . . ?
C13 C9 H9 104.5 . . ?
C13 C9 C10 115.9(3) . . ?
C9 C10 H10 106.7 . . ?
C11 C10 C9 110.0(2) . . ?
C11 C10 H10 106.7 . . ?
C20 C10 C9 116.4(3) . . ?
C20 C10 H10 106.7 . . ?
C20 C10 C11 109.8(3) . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.8(3) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
O3 C12 N1 121.0(3) . . ?
O3 C12 C11 123.2(3) . . ?
N1 C12 C11 115.8(3) . . ?
C14 C13 C9 118.2(3) . . ?
C14 C13 C18 118.0(3) . . ?
C18 C13 C9 123.8(3) . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.1(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 117.8(3) . . ?
C15 C16 C19 121.2(4) . . ?
C17 C16 C19 121.0(4) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C10 121.9(3) . . ?
C25 C20 C10 120.0(3) . . ?
C25 C20 C21 118.0(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(4) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.1(4) . . ?
C24 C25 H25 119.5 . . ?
C27 C26 S1 118.6(3) . . ?
C31 C26 S1 120.1(3) . . ?
C31 C26 C27 121.1(4) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.9(4) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.5(4) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C32 120.8(5) . . ?
C30 C29 C28 118.2(4) . . ?
C30 C29 C32 121.0(5) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.1(4) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 C30 119.1(4) . . ?
C26 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 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
S1 N1 C7 C6 -71.0(4) . . . . ?
S1 N1 C7 C8 113.3(3) . . . . ?
S1 N1 C12 O3 9.4(4) . . . . ?
S1 N1 C12 C11 -170.9(2) . . . . ?
S1 C26 C27 C28 -171.9(3) . . . . ?
S1 C26 C31 C30 172.1(3) . . . . ?
O1 S1 N1 C7 23.5(3) . . . . ?
O1 S1 N1 C12 177.4(2) . . . . ?
O1 S1 C26 C27 -26.4(3) . . . . ?
O1 S1 C26 C31 158.9(3) . . . . ?
O2 S1 N1 C7 152.0(2) . . . . ?
O2 S1 N1 C12 -54.1(3) . . . . ?
O2 S1 C26 C27 -161.5(3) . . . . ?
O2 S1 C26 C31 23.7(4) . . . . ?
O4 C1 C2 C3 -178.0(3) . . . . ?
O4 C1 C6 C5 179.1(3) . . . . ?
O4 C1 C6 C7 0.9(3) . . . . ?
O4 C8 C9 C10 -104.2(3) . . . . ?
O4 C8 C9 C13 29.8(4) . . . . ?
N1 S1 C26 C27 83.6(3) . . . . ?
N1 S1 C26 C31 -91.2(3) . . . . ?
N1 C7 C8 O4 175.1(3) . . . . ?
N1 C7 C8 C9 1.7(5) . . . . ?
C1 O4 C8 C7 1.9(3) . . . . ?
C1 O4 C8 C9 175.6(3) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
C1 C6 C7 N1 -175.9(3) . . . . ?
C1 C6 C7 C8 0.2(3) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
C2 C1 C6 C7 -178.1(3) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C4 C5 C6 C7 176.8(4) . . . . ?
C5 C6 C7 N1 6.5(6) . . . . ?
C5 C6 C7 C8 -177.4(4) . . . . ?
C6 C1 C2 C3 0.9(5) . . . . ?
C6 C7 C8 O4 -1.3(4) . . . . ?
C6 C7 C8 C9 -174.8(3) . . . . ?
C7 N1 C12 O3 162.7(3) . . . . ?
C7 N1 C12 C11 -17.5(4) . . . . ?
C7 C8 C9 C10 68.5(4) . . . . ?
C7 C8 C9 C13 -157.5(3) . . . . ?
C8 O4 C1 C2 177.3(3) . . . . ?
C8 O4 C1 C6 -1.7(3) . . . . ?
C8 C9 C10 C11 -40.8(4) . . . . ?
C8 C9 C10 C20 84.8(3) . . . . ?
C8 C9 C13 C14 123.3(3) . . . . ?
C8 C9 C13 C18 -56.2(4) . . . . ?
C9 C10 C11 C12 -43.1(4) . . . . ?
C9 C10 C20 C21 -63.8(4) . . . . ?
C9 C10 C20 C25 116.9(3) . . . . ?
C9 C13 C14 C15 179.1(3) . . . . ?
C9 C13 C18 C17 -179.1(3) . . . . ?
C10 C9 C13 C14 -105.2(3) . . . . ?
C10 C9 C13 C18 75.2(4) . . . . ?
C10 C11 C12 O3 -94.9(4) . . . . ?
C10 C11 C12 N1 85.4(3) . . . . ?
C10 C20 C21 C22 -179.1(3) . . . . ?
C10 C20 C25 C24 179.3(3) . . . . ?
C11 C10 C20 C21 61.9(4) . . . . ?
C11 C10 C20 C25 -117.4(3) . . . . ?
C12 N1 C7 C6 135.0(3) . . . . ?
C12 N1 C7 C8 -40.6(4) . . . . ?
C13 C9 C10 C11 -174.7(3) . . . . ?
C13 C9 C10 C20 -49.2(4) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C13 C18 C17 1.3(5) . . . . ?
C14 C15 C16 C17 0.9(5) . . . . ?
C14 C15 C16 C19 -177.5(3) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C16 C17 C18 C13 -0.2(5) . . . . ?
C18 C13 C14 C15 -1.4(5) . . . . ?
C19 C16 C17 C18 177.5(3) . . . . ?
C20 C10 C11 C12 -172.4(3) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C21 C20 C25 C24 0.0(5) . . . . ?
C21 C22 C23 C24 0.8(6) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C23 C24 C25 C20 0.3(6) . . . . ?
C25 C20 C21 C22 0.2(5) . . . . ?
C26 S1 N1 C7 -90.8(3) . . . . ?
C26 S1 N1 C12 63.0(3) . . . . ?
C26 C27 C28 C29 0.1(6) . . . . ?
C27 C26 C31 C30 -2.6(6) . . . . ?
C27 C28 C29 C30 -3.1(6) . . . . ?
C27 C28 C29 C32 176.6(4) . . . . ?
C28 C29 C30 C31 3.3(7) . . . . ?
C29 C30 C31 C26 -0.5(7) . . . . ?
C31 C26 C27 C28 2.8(5) . . . . ?
C32 C29 C30 C31 -176.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1860063'
_audit_update_record             
;
2018-08-03 deposited with the CCDC.
2018-12-25 downloaded from the CCDC.
;
_audit_creation_date             2018-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H29 N O4 S'
_chemical_formula_sum            'C33 H29 N O4 S'
_chemical_formula_weight         535.63
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.043(3)
_cell_length_b                   14.753(5)
_cell_length_c                   17.258(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2811.7(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9341
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4832
_cell_measurement_theta_min      1.8160
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76134
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.141
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31467
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.761
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6061
_reflns_number_total             6442
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    "Olex2 (Dolomanov et al., 2009)'"
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1727 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0755
_refine_ls_restrained_S_all      1.270
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0095P)²+1.5928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1217
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C31(H31),
  C32(H32)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.72700(11) 0.69158(9) 0.75337(7) 0.0432(3) Uani 1 1 d . . . . .
N1 N 0.7225(3) 0.6939(3) 0.6541(2) 0.0356(8) Uani 1 1 d . . . . .
O1 O 0.5535(3) 0.7832(2) 0.6575(2) 0.0449(9) Uani 1 1 d . . . . .
C1 C 0.5573(4) 0.6533(3) 0.4962(3) 0.0346(10) Uani 1 1 d . . . . .
O2 O 0.8061(3) 0.5158(2) 0.52165(18) 0.0361(7) Uani 1 1 d . . . . .
C2 C 0.5940(4) 0.5687(3) 0.5459(3) 0.0324(10) Uani 1 1 d . . . . .
H2 H 0.555682 0.580222 0.597464 0.039 Uiso 1 1 calc R . . . .
O3 O 0.7292(3) 0.7830(2) 0.77968(19) 0.0557(10) Uani 1 1 d . . . . .
C3 C 0.7262(4) 0.5697(3) 0.5623(2) 0.0325(9) Uani 1 1 d . . . . .
O4 O 0.8259(3) 0.6321(3) 0.77018(19) 0.0537(10) Uani 1 1 d . . . . .
C4 C 0.7850(4) 0.6247(3) 0.6128(2) 0.0327(10) Uani 1 1 d . . . . .
C5 C 0.6258(4) 0.7413(3) 0.6186(3) 0.0354(10) Uani 1 1 d . . . . .
C6 C 0.6211(4) 0.7389(3) 0.5313(3) 0.0339(10) Uani 1 1 d . . . . .
H6A H 0.704913 0.741673 0.511084 0.041 Uiso 1 1 calc R . . . .
H6B H 0.578099 0.793680 0.512853 0.041 Uiso 1 1 calc R . . . .
C7 C 0.4203(4) 0.6664(3) 0.5056(3) 0.0422(12) Uani 1 1 d . . . . .
H7A H 0.378118 0.611128 0.489466 0.063 Uiso 1 1 calc GR . . . .
H7B H 0.393561 0.717337 0.473413 0.063 Uiso 1 1 calc GR . . . .
H7C H 0.401666 0.679206 0.560068 0.063 Uiso 1 1 calc GR . . . .
C8 C 0.5944(4) 0.6456(3) 0.4108(3) 0.0356(10) Uani 1 1 d . . . . .
C9 C 0.5097(4) 0.6294(3) 0.3527(3) 0.0429(12) Uani 1 1 d . . . . .
H9 H 0.427092 0.620856 0.366364 0.051 Uiso 1 1 calc R . . . .
C10 C 0.5433(5) 0.6255(4) 0.2753(3) 0.0503(13) Uani 1 1 d . . . . .
H10 H 0.483221 0.614138 0.237178 0.060 Uiso 1 1 calc R . . . .
C11 C 0.6621(5) 0.6378(3) 0.2523(3) 0.0423(11) Uani 1 1 d . . . . .
C12 C 0.7471(5) 0.6533(3) 0.3103(3) 0.0379(11) Uani 1 1 d . . . . .
H12 H 0.829512 0.661961 0.296457 0.045 Uiso 1 1 calc R . . . .
C13 C 0.7146(4) 0.6565(3) 0.3876(3) 0.0353(10) Uani 1 1 d . . . . .
H13 H 0.775298 0.666242 0.425753 0.042 Uiso 1 1 calc R . . . .
C14 C 0.6988(6) 0.6339(4) 0.1682(3) 0.0617(17) Uani 1 1 d . . . . .
H14A H 0.691772 0.571408 0.149416 0.093 Uiso 1 1 calc GR . . . .
H14B H 0.782875 0.654286 0.162868 0.093 Uiso 1 1 calc GR . . . .
H14C H 0.645742 0.673347 0.137698 0.093 Uiso 1 1 calc GR . . . .
C15 C 0.5423(4) 0.4780(3) 0.5209(3) 0.0347(10) Uani 1 1 d . . . . .
C16 C 0.5774(5) 0.4322(3) 0.4539(3) 0.0432(12) Uani 1 1 d . . . . .
H16 H 0.636468 0.458151 0.420647 0.052 Uiso 1 1 calc R . . . .
C17 C 0.5265(6) 0.3485(3) 0.4356(3) 0.0543(15) Uani 1 1 d . . . . .
H17 H 0.551656 0.317719 0.389999 0.065 Uiso 1 1 calc R . . . .
C18 C 0.4395(5) 0.3098(4) 0.4829(3) 0.0554(15) Uani 1 1 d . . . . .
H18 H 0.405201 0.252775 0.469885 0.066 Uiso 1 1 calc R . . . .
C19 C 0.4032(5) 0.3543(3) 0.5488(3) 0.0457(12) Uani 1 1 d . . . . .
H19 H 0.343322 0.328220 0.581481 0.055 Uiso 1 1 calc R . . . .
C20 C 0.4541(4) 0.4378(3) 0.5678(3) 0.0387(11) Uani 1 1 d . . . . .
H20 H 0.428347 0.468059 0.613468 0.046 Uiso 1 1 calc R . . . .
C21 C 0.9131(4) 0.6044(3) 0.6069(3) 0.0348(10) Uani 1 1 d . . . . .
C22 C 1.0199(4) 0.6304(3) 0.6443(3) 0.0414(11) Uani 1 1 d . . . . .
H22 H 1.018875 0.675076 0.683915 0.050 Uiso 1 1 calc R . . . .
C23 C 1.1270(5) 0.5893(4) 0.6221(3) 0.0509(14) Uani 1 1 d . . . . .
H23 H 1.200519 0.607308 0.646190 0.061 Uiso 1 1 calc R . . . .
C24 C 1.1299(5) 0.5220(4) 0.5651(4) 0.0539(15) Uani 1 1 d . . . . .
H24 H 1.204967 0.494545 0.551831 0.065 Uiso 1 1 calc R . . . .
C25 C 1.0249(5) 0.4945(4) 0.5276(3) 0.0490(13) Uani 1 1 d . . . . .
H25 H 1.025484 0.449393 0.488300 0.059 Uiso 1 1 calc R . . . .
C26 C 0.9197(4) 0.5369(3) 0.5509(3) 0.0346(10) Uani 1 1 d . . . . .
C27 C 0.5916(4) 0.6384(3) 0.7804(3) 0.0386(11) Uani 1 1 d . . . . .
C28 C 0.4930(5) 0.6886(4) 0.8051(3) 0.0497(13) Uani 1 1 d . . . . .
H28 H 0.497718 0.752669 0.809290 0.060 Uiso 1 1 calc R . . . .
C29 C 0.3865(5) 0.6427(4) 0.8237(3) 0.0570(15) Uani 1 1 d . . . . .
H29 H 0.318484 0.676331 0.841234 0.068 Uiso 1 1 calc R . . . .
C30 C 0.3774(5) 0.5501(4) 0.8174(3) 0.0524(14) Uani 1 1 d . . . . .
C31 C 0.4772(6) 0.5023(4) 0.7923(3) 0.0568(15) Uani 1 1 d . . . . .
H31 H 0.472084 0.438292 0.787050 0.068 Uiso 1 1 calc R . . . .
C32 C 0.5848(5) 0.5459(3) 0.7747(3) 0.0503(14) Uani 1 1 d . . . . .
H32 H 0.653496 0.511871 0.758679 0.060 Uiso 1 1 calc R . . . .
C33 C 0.2604(5) 0.5013(4) 0.8364(4) 0.0716(18) Uani 1 1 d . . . . .
H33A H 0.254510 0.492556 0.892529 0.107 Uiso 1 1 calc GR . . . .
H33B H 0.259439 0.442266 0.810430 0.107 Uiso 1 1 calc GR . . . .
H33C H 0.191634 0.537677 0.818420 0.107 Uiso 1 1 calc GR . . . .


_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 N1 1.714(4) . ?
S1 O3 1.423(4) . ?
S1 O4 1.431(4) . ?
S1 C27 1.752(5) . ?
N1 C4 1.424(5) . ?
N1 C5 1.416(6) . ?
O1 C5 1.213(5) . ?
C1 C2 1.567(6) . ?
C1 C6 1.568(6) . ?
C1 C7 1.534(6) . ?
C1 C8 1.533(6) . ?
O2 C3 1.380(5) . ?
O2 C26 1.387(5) . ?
C2 H2 1.0000 . ?
C2 C3 1.488(6) . ?
C2 C15 1.517(6) . ?
C3 C4 1.355(6) . ?
C4 C21 1.451(6) . ?
C5 C6 1.508(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.391(6) . ?
C8 C13 1.396(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(7) . ?
C11 C12 1.391(6) . ?
C11 C14 1.508(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(6) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.394(6) . ?
C15 C20 1.398(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(6) . ?
C21 C26 1.390(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(6) . ?
C27 C28 1.384(7) . ?
C27 C32 1.371(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(7) . ?
C30 C31 1.378(7) . ?
C30 C33 1.514(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(7) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
N1 S1 C27 104.5(2) . . ?
O3 S1 N1 107.5(2) . . ?
O3 S1 O4 120.3(2) . . ?
O3 S1 C27 110.7(2) . . ?
O4 S1 N1 103.7(2) . . ?
O4 S1 C27 108.8(2) . . ?
C4 N1 S1 118.2(3) . . ?
C5 N1 S1 117.7(3) . . ?
C5 N1 C4 120.1(4) . . ?
C2 C1 C6 108.3(3) . . ?
C7 C1 C2 107.3(4) . . ?
C7 C1 C6 107.5(4) . . ?
C8 C1 C2 113.4(4) . . ?
C8 C1 C6 108.1(4) . . ?
C8 C1 C7 112.0(4) . . ?
C3 O2 C26 105.3(4) . . ?
C1 C2 H2 104.1 . . ?
C3 C2 C1 110.5(4) . . ?
C3 C2 H2 104.1 . . ?
C3 C2 C15 115.6(4) . . ?
C15 C2 C1 116.7(4) . . ?
C15 C2 H2 104.1 . . ?
O2 C3 C2 121.7(4) . . ?
C4 C3 O2 111.5(4) . . ?
C4 C3 C2 126.7(4) . . ?
N1 C4 C21 131.0(4) . . ?
C3 C4 N1 121.3(4) . . ?
C3 C4 C21 107.4(4) . . ?
N1 C5 C6 116.6(4) . . ?
O1 C5 N1 120.5(4) . . ?
O1 C5 C6 122.8(4) . . ?
C1 C6 H6A 108.5 . . ?
C1 C6 H6B 108.5 . . ?
C5 C6 C1 114.9(4) . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C1 121.7(4) . . ?
C9 C8 C13 116.9(4) . . ?
C13 C8 C1 121.4(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.3(5) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.7(5) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 117.1(5) . . ?
C10 C11 C14 121.8(5) . . ?
C12 C11 C14 121.2(5) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.7(5) . . ?
C13 C12 H12 119.2 . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.3(4) . . ?
C12 C13 H13 119.4 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C2 123.9(4) . . ?
C16 C15 C20 117.9(4) . . ?
C20 C15 C2 118.2(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(5) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.4(5) . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C4 137.2(5) . . ?
C26 C21 C4 104.3(4) . . ?
C26 C21 C22 118.3(4) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.2(5) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.7(5) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.1(5) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 122.1 . . ?
C26 C25 C24 115.8(5) . . ?
C26 C25 H25 122.1 . . ?
O2 C26 C21 111.5(4) . . ?
C25 C26 O2 123.7(5) . . ?
C25 C26 C21 124.8(5) . . ?
C28 C27 S1 121.0(4) . . ?
C32 C27 S1 118.2(4) . . ?
C32 C27 C28 120.8(5) . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.4(5) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.8(5) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C31 118.4(5) . . ?
C29 C30 C33 121.2(6) . . ?
C31 C30 C33 120.5(5) . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(5) . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C31 119.6(5) . . ?
C27 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
