# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_14899sadabs
_database_code_depnum_ccdc_archive 'CCDC 2294750'
loop_
_audit_author_name
_audit_author_address
'Nils Noethling'
;Max Planck Institut fuer Kohlenforschung
Germany
;
_audit_update_record             
;
2023-09-13 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;

_audit_block_code                14899
_audit_creation_date             2023-123-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
N-((1S,2S)-2-hydroxy-1-phenylpent-4-en-1-yl)-4-methylbenzenesulfonamide
;
_chemical_formula_moiety         'C18 H21 N O3 S'
_chemical_formula_sum            'C18 H21 N O3 S'
_chemical_formula_weight         331.42
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_properties_physical    none

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.7766(4)
_cell_length_b                   10.4591(5)
_cell_length_c                   11.6939(6)
_cell_angle_alpha                63.794(2)
_cell_angle_beta                 86.998(2)
_cell_angle_gamma                89.877(2)
_cell_volume                     851.97(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9336

_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.14
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.9363
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent:  dichloromethane, hexane'
_exptl_absorpt_correction_type   Multi-Scan

_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_special_details           
;
Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.1800
-1.00 -1.00 -1.00 0.1900
0.00 1.00 1.00 0.1100
0.00 -1.00 -1.00 0.1100
0.00 -1.00 0.00 0.0200
0.00 1.00 0.00 0.0300
1.00 1.00 1.00 0.1900
3.00 0.00 -1.00 0.2300

_exptl_crystal_size_max          0.493
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            145574
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.202
_diffrn_reflns_theta_min         1.944
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-AXS Kappa K3-System'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         '1\mS Diamond'
_diffrn_radiation_monochromator  'Incoatec Montel multilayer mirrors'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                13864
_reflns_number_total             14138
_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       'SAINT V8.40B (Bruker AXS LLC, 2019)'

_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2022)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 6708 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         14138
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.083
_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)+(0.0447P)²+0.0642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0708
_refine_special_details          
;
INTENSITY STATISTICS FOR DATASET # 1  14899sadabs.raw
#-------------------------------------------------------------------------------
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma

  Inf - 2.53     213    218     97.7    14.61     90.26  103.41  0.0247  0.0204
 2.53 - 1.70     498    498    100.0    17.63     36.75  107.34  0.0234  0.0097
 1.70 - 1.36     712    712    100.0    17.53     18.05   89.15  0.0271  0.0095
 1.36 - 1.18     738    738    100.0    15.03     19.66   79.25  0.0289  0.0105
 1.18 - 1.08     678    678    100.0    12.81     15.24   65.96  0.0316  0.0123
 1.08 - 1.00     716    716    100.0    11.85     10.05   55.65  0.0371  0.0150
 1.00 - 0.94     740    740    100.0    11.19      7.83   48.03  0.0431  0.0173
 0.94 - 0.89     768    768    100.0    10.83      6.49   43.06  0.0482  0.0195
 0.89 - 0.85     736    736    100.0    10.14      5.67   37.42  0.0538  0.0224
 0.85 - 0.82     680    680    100.0     9.94      5.23   34.80  0.0565  0.0240
 0.82 - 0.79     760    760    100.0     9.67      4.65   31.45  0.0620  0.0264
 0.79 - 0.77     566    566    100.0     8.87      4.74   30.10  0.0645  0.0284
 0.77 - 0.74    1002   1002    100.0     8.49      4.44   26.68  0.0655  0.0309
 0.74 - 0.72     732    732    100.0     8.44      3.87   24.25  0.0720  0.0341
 0.72 - 0.71     418    418    100.0     8.33      3.42   22.11  0.0809  0.0372
 0.71 - 0.69     868    868    100.0     8.01      3.57   22.06  0.0786  0.0386
 0.69 - 0.68     554    554    100.0     8.01      3.15   20.02  0.0868  0.0428
 0.68 - 0.66    1034   1034    100.0     7.74      2.79   17.84  0.0982  0.0482
 0.66 - 0.65     518    518    100.0     7.48      2.62   16.51  0.1059  0.0527
 0.65 - 0.64     698    698    100.0     7.42      2.63   16.16  0.1094  0.0545
 0.64 - 0.63     509    536     95.0     5.73      2.32   12.94  0.1299  0.0723
#------------------------------------------------------------------------------
 0.73 - 0.63    4967   4994     99.5     7.62      3.00   18.69  0.0923  0.0465
  Inf - 0.63   14138  14170     99.8    10.27      9.05   40.43  0.0378  0.0196

Merged [S],  lowest resolution = 10.47 Angstroms                              

#-------------------------------------------------------------------------------

 Highest peak    0.48  at  0.8603  0.5220  0.2598  [  0.78 A from S2 ]
 Deepest hole   -0.24  at  0.8519  0.6321  0.2457  [  0.31 A from S2 ]
;
_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:
 C4(H4), C5(H5), C24(H24), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C22(H22), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C33(H33), C34(H34), C36(H36), C37(H37)
2.d X=CH2 refined with riding coordinates:
 C1(H1B,H1C), C21(H21A,H21B)
2.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C38(H38A,H38B,H38C)
;

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

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 0.58920(3) 0.41947(3) 0.70185(2) 0.01150(5) Uani 1 1 d . . . . .
O1 O 0.05247(11) 0.49307(10) 0.59121(8) 0.01587(15) Uani 1 1 d . . . . .
H1 H -0.039(3) 0.481(2) 0.579(2) 0.030(6) Uiso 1 1 d . . . . .
O2 O 0.60098(13) 0.30498(10) 0.82765(9) 0.01844(17) Uani 1 1 d . . . . .
O3 O 0.68412(11) 0.41191(9) 0.59473(9) 0.01510(15) Uani 1 1 d . . . . .
N1 N 0.39075(12) 0.43390(10) 0.66596(9) 0.01218(15) Uani 1 1 d . . . . .
H1A H 0.376(3) 0.473(2) 0.588(2) 0.021(5) Uiso 1 1 d . . . . .
C1 C -0.0210(2) 0.06207(18) 0.95038(16) 0.0308(3) Uani 1 1 d . . . . .
H1B H -0.136840 0.079169 0.926659 0.037 Uiso 1 1 calc R U . . .
H1C H 0.003233 -0.005956 1.034029 0.037 Uiso 1 1 calc R U . . .
C2 C 0.1070(2) 0.13317(14) 0.86673(14) 0.0221(2) Uani 1 1 d . . . . .
H2 H 0.221619 0.114002 0.892950 0.027 Uiso 1 1 calc R U . . .
C3 C 0.08035(17) 0.24196(14) 0.73326(13) 0.0181(2) Uani 1 1 d . . . . .
H3A H -0.031260 0.221679 0.706876 0.022 Uiso 1 1 calc R U . . .
H3B H 0.172414 0.233937 0.675181 0.022 Uiso 1 1 calc R U . . .
C4 C 0.08151(15) 0.39450(12) 0.71955(11) 0.01292(18) Uani 1 1 d . . . . .
H4 H -0.013762 0.402372 0.776785 0.015 Uiso 1 1 calc R U . . .
C5 C 0.25125(13) 0.44155(11) 0.75263(10) 0.01131(16) Uani 1 1 d . . . . .
H5 H 0.275814 0.371135 0.841313 0.014 Uiso 1 1 calc R U . . .
C6 C 0.23222(14) 0.58633(12) 0.75238(11) 0.01280(17) Uani 1 1 d . . . . .
C7 C 0.17063(17) 0.59156(15) 0.86431(13) 0.0193(2) Uani 1 1 d . . . . .
H7 H 0.144441 0.505236 0.938752 0.023 Uiso 1 1 calc R U . . .
C8 C 0.1470(2) 0.72109(18) 0.86871(16) 0.0273(3) Uani 1 1 d . . . . .
H8 H 0.103449 0.723169 0.945303 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1871(2) 0.84696(17) 0.76101(19) 0.0293(3) Uani 1 1 d . . . . .
H9 H 0.174138 0.935735 0.764102 0.035 Uiso 1 1 calc R U . . .
C10 C 0.24647(19) 0.84342(14) 0.64798(16) 0.0244(3) Uani 1 1 d . . . . .
H10 H 0.272563 0.930007 0.573783 0.029 Uiso 1 1 calc R U . . .
C11 C 0.26781(16) 0.71343(13) 0.64321(12) 0.0172(2) Uani 1 1 d . . . . .
H11 H 0.306597 0.711578 0.565569 0.021 Uiso 1 1 calc R U . . .
C12 C 0.65632(14) 0.57752(12) 0.70645(11) 0.01303(17) Uani 1 1 d . . . . .
C13 C 0.70720(16) 0.69584(13) 0.59323(11) 0.01607(19) Uani 1 1 d . . . . .
H13 H 0.719102 0.688780 0.514960 0.019 Uiso 1 1 calc R U . . .
C14 C 0.74019(18) 0.82437(14) 0.59704(13) 0.0200(2) Uani 1 1 d . . . . .
H14 H 0.775991 0.905434 0.520474 0.024 Uiso 1 1 calc R U . . .
C15 C 0.72186(18) 0.83684(15) 0.71083(14) 0.0226(2) Uani 1 1 d . . . . .
C16 C 0.6762(2) 0.71538(17) 0.82344(14) 0.0251(3) Uani 1 1 d . . . . .
H16 H 0.667092 0.721631 0.902141 0.030 Uiso 1 1 calc R U . . .
C17 C 0.64396(18) 0.58583(15) 0.82204(12) 0.0198(2) Uani 1 1 d . . . . .
H17 H 0.613754 0.503590 0.899204 0.024 Uiso 1 1 calc R U . . .
C18 C 0.7479(3) 0.9786(2) 0.7121(2) 0.0359(4) Uani 1 1 d . . . . .
H18A H 0.796351 1.047840 0.628491 0.054 Uiso 1 1 calc R U . . .
H18B H 0.827302 0.968349 0.777870 0.054 Uiso 1 1 calc R U . . .
H18C H 0.636977 1.011940 0.730919 0.054 Uiso 1 1 calc R U . . .
S2 S 0.84912(3) 0.59998(2) 0.25116(2) 0.01171(5) Uani 1 1 d . . . . .
O4 O 0.30969(11) 0.53184(10) 0.40792(8) 0.01597(15) Uani 1 1 d . . . . .
H4A H 0.223(3) 0.546(2) 0.426(2) 0.026(5) Uiso 1 1 d . . . . .
O5 O 0.94729(11) 0.62860(10) 0.33857(9) 0.01627(15) Uani 1 1 d . . . . .
O6 O 0.85076(13) 0.70158(10) 0.11913(9) 0.01775(17) Uani 1 1 d . . . . .
N2 N 0.65094(12) 0.58023(10) 0.30881(9) 0.01145(15) Uani 1 1 d . . . . .
H2A H 0.645(3) 0.532(3) 0.386(2) 0.034(6) Uiso 1 1 d . . . . .
C21 C 0.5118(2) 0.95821(18) 0.04869(19) 0.0345(3) Uani 1 1 d . . . . .
H21A H 0.600788 0.964458 0.098750 0.041 Uiso 1 1 calc R U . . .
H21B H 0.518047 1.015816 -0.041027 0.041 Uiso 1 1 calc R U . . .
C22 C 0.3788(2) 0.86909(15) 0.10402(15) 0.0253(3) Uani 1 1 d . . . . .
H22 H 0.292259 0.865684 0.050982 0.030 Uiso 1 1 calc R U . . .
C23 C 0.35544(17) 0.77345(13) 0.24419(13) 0.0182(2) Uani 1 1 d . . . . .
H23A H 0.248464 0.798821 0.278364 0.022 Uiso 1 1 calc R U . . .
H23B H 0.452993 0.789640 0.287689 0.022 Uiso 1 1 calc R U . . .
C24 C 0.34523(14) 0.61588(12) 0.27469(11) 0.01212(17) Uani 1 1 d . . . . .
H24 H 0.249161 0.600863 0.227986 0.015 Uiso 1 1 calc R U . . .
C25 C 0.51093(13) 0.56072(11) 0.23792(10) 0.01081(16) Uani 1 1 d . . . . .
H25 H 0.539416 0.622829 0.145205 0.013 Uiso 1 1 calc R U . . .
C26 C 0.48784(14) 0.40958(11) 0.25413(11) 0.01230(17) Uani 1 1 d . . . . .
C27 C 0.52035(16) 0.29106(12) 0.36762(12) 0.01651(19) Uani 1 1 d . . . . .
H27 H 0.553789 0.303465 0.439132 0.020 Uiso 1 1 calc R U . . .
C28 C 0.50382(19) 0.15430(13) 0.37630(15) 0.0231(2) Uani 1 1 d . . . . .
H28 H 0.527000 0.073863 0.453625 0.028 Uiso 1 1 calc R U . . .
C29 C 0.4537(2) 0.13484(16) 0.27262(18) 0.0278(3) Uani 1 1 d . . . . .
H29 H 0.444039 0.041529 0.278585 0.033 Uiso 1 1 calc R U . . .
C30 C 0.4177(2) 0.25237(17) 0.16038(16) 0.0266(3) Uani 1 1 d . . . . .
H30 H 0.382126 0.239714 0.089493 0.032 Uiso 1 1 calc R U . . .
C31 C 0.43394(17) 0.38857(14) 0.15180(12) 0.0186(2) Uani 1 1 d . . . . .
H31 H 0.407873 0.468606 0.075020 0.022 Uiso 1 1 calc R U . . .
C32 C 0.91415(14) 0.43566(12) 0.25773(11) 0.01325(17) Uani 1 1 d . . . . .
C33 C 0.97766(16) 0.33239(13) 0.36933(12) 0.01628(19) Uani 1 1 d . . . . .
H33 H 0.997012 0.353288 0.438916 0.020 Uiso 1 1 calc R U . . .
C34 C 1.01251(17) 0.19797(13) 0.37775(13) 0.0191(2) Uani 1 1 d . . . . .
H34 H 1.057268 0.127439 0.453383 0.023 Uiso 1 1 calc R U . . .
C35 C 0.98285(17) 0.16515(14) 0.27707(13) 0.0194(2) Uani 1 1 d . . . . .
C36 C 0.92075(18) 0.27094(14) 0.16543(13) 0.0202(2) Uani 1 1 d . . . . .
H36 H 0.901386 0.250147 0.095793 0.024 Uiso 1 1 calc R U . . .
C37 C 0.88687(16) 0.40609(13) 0.15471(11) 0.01667(19) Uani 1 1 d . . . . .
H37 H 0.845593 0.477625 0.078101 0.020 Uiso 1 1 calc R U . . .
C38 C 1.0175(2) 0.01886(16) 0.28741(16) 0.0281(3) Uani 1 1 d . . . . .
H38A H 0.911220 -0.022533 0.275080 0.042 Uiso 1 1 calc R U . . .
H38B H 1.058001 -0.042117 0.372085 0.042 Uiso 1 1 calc R U . . .
H38C H 1.105817 0.025989 0.221805 0.042 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 O2 1.4367(9) . ?
S1 O3 1.4528(9) . ?
S1 N1 1.6098(10) . ?
S1 C12 1.7588(12) . ?
O1 H1 0.76(3) . ?
O1 C4 1.4263(14) . ?
N1 H1A 0.83(2) . ?
N1 C5 1.4719(14) . ?
C1 H1B 0.9500 . ?
C1 H1C 0.9500 . ?
C1 C2 1.326(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.4960(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5315(17) . ?
C4 H4 1.0000 . ?
C4 C5 1.5358(16) . ?
C5 H5 1.0000 . ?
C5 C6 1.5199(15) . ?
C6 C7 1.3940(16) . ?
C6 C11 1.3926(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.3898(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.3943(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.3932(16) . ?
C12 C17 1.3907(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.3895(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.3933(19) . ?
C15 C16 1.396(2) . ?
C15 C18 1.503(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.3858(19) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
S2 O5 1.4388(9) . ?
S2 O6 1.4360(10) . ?
S2 N2 1.6254(10) . ?
S2 C32 1.7604(11) . ?
O4 H4A 0.73(3) . ?
O4 C24 1.4222(14) . ?
N2 H2A 0.82(3) . ?
N2 C25 1.4694(14) . ?
C21 H21A 0.9500 . ?
C21 H21B 0.9500 . ?
C21 C22 1.326(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.497(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5258(17) . ?
C24 H24 1.0000 . ?
C24 C25 1.5284(16) . ?
C25 H25 1.0000 . ?
C25 C26 1.5166(15) . ?
C26 C27 1.3938(16) . ?
C26 C31 1.3932(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.3942(17) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.3887(19) . ?
C31 H31 0.9500 . ?
C32 C33 1.3907(16) . ?
C32 C37 1.3958(17) . ?
C33 H33 0.9500 . ?
C33 C34 1.3924(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.3938(18) . ?
C35 C36 1.3964(19) . ?
C35 C38 1.5056(18) . ?
C36 H36 0.9500 . ?
C36 C37 1.3888(17) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 119.27(6) . . ?
O2 S1 N1 108.57(5) . . ?
O2 S1 C12 107.68(6) . . ?
O3 S1 N1 105.09(5) . . ?
O3 S1 C12 107.27(5) . . ?
N1 S1 C12 108.59(5) . . ?
C4 O1 H1 107.4(18) . . ?
S1 N1 H1A 114.9(15) . . ?
C5 N1 S1 121.98(7) . . ?
C5 N1 H1A 117.7(15) . . ?
H1B C1 H1C 120.0 . . ?
C2 C1 H1B 120.0 . . ?
C2 C1 H1C 120.0 . . ?
C1 C2 H2 118.3 . . ?
C1 C2 C3 123.47(14) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C2 C3 C4 112.69(10) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
O1 C4 C3 110.18(10) . . ?
O1 C4 H4 108.5 . . ?
O1 C4 C5 106.63(9) . . ?
C3 C4 H4 108.5 . . ?
C3 C4 C5 114.26(9) . . ?
C5 C4 H4 108.5 . . ?
N1 C5 C4 108.56(9) . . ?
N1 C5 H5 107.6 . . ?
N1 C5 C6 114.99(9) . . ?
C4 C5 H5 107.6 . . ?
C6 C5 C4 110.24(9) . . ?
C6 C5 H5 107.6 . . ?
C7 C6 C5 118.58(10) . . ?
C11 C6 C5 122.29(10) . . ?
C11 C6 C7 119.08(11) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.03(13) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.65(13) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.94(13) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.33(13) . . ?
C11 C10 H10 119.8 . . ?
C6 C11 C10 119.93(12) . . ?
C6 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 S1 119.63(9) . . ?
C17 C12 S1 119.15(9) . . ?
C17 C12 C13 120.99(11) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.69(11) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.37(12) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C16 118.63(12) . . ?
C14 C15 C18 120.73(14) . . ?
C16 C15 C18 120.63(13) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.94(12) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 H17 120.4 . . ?
C16 C17 C12 119.29(12) . . ?
C16 C17 H17 120.4 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 S2 N2 105.13(5) . . ?
O5 S2 C32 108.12(5) . . ?
O6 S2 O5 120.04(6) . . ?
O6 S2 N2 107.49(5) . . ?
O6 S2 C32 107.74(6) . . ?
N2 S2 C32 107.79(5) . . ?
C24 O4 H4A 109.8(18) . . ?
S2 N2 H2A 111.0(18) . . ?
C25 N2 S2 120.32(7) . . ?
C25 N2 H2A 116.9(18) . . ?
H21A C21 H21B 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C22 C21 H21B 120.0 . . ?
C21 C22 H22 117.7 . . ?
C21 C22 C23 124.63(16) . . ?
C23 C22 H22 117.7 . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C22 C23 C24 112.87(11) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
O4 C24 C23 110.04(10) . . ?
O4 C24 H24 108.6 . . ?
O4 C24 C25 107.11(9) . . ?
C23 C24 H24 108.6 . . ?
C23 C24 C25 113.73(10) . . ?
C25 C24 H24 108.6 . . ?
N2 C25 C24 108.42(9) . . ?
N2 C25 H25 107.2 . . ?
N2 C25 C26 114.48(9) . . ?
C24 C25 H25 107.2 . . ?
C26 C25 C24 111.87(9) . . ?
C26 C25 H25 107.2 . . ?
C27 C26 C25 122.16(10) . . ?
C31 C26 C25 118.91(10) . . ?
C31 C26 C27 118.93(10) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.06(12) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.46(13) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.65(12) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.89(13) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 120.98(12) . . ?
C30 C31 H31 119.5 . . ?
C33 C32 S2 119.69(9) . . ?
C33 C32 C37 120.74(11) . . ?
C37 C32 S2 119.32(9) . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.13(11) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.11(11) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C36 118.77(11) . . ?
C34 C35 C38 120.99(12) . . ?
C36 C35 C38 120.24(12) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.97(11) . . ?
C37 C36 H36 119.5 . . ?
C32 C37 H37 120.4 . . ?
C36 C37 C32 119.27(11) . . ?
C36 C37 H37 120.4 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C5 C4 -157.40(8) . . . . ?
S1 N1 C5 C6 78.60(11) . . . . ?
S1 C12 C13 C14 172.49(10) . . . . ?
S1 C12 C17 C16 -172.01(11) . . . . ?
O1 C4 C5 N1 -61.64(11) . . . . ?
O1 C4 C5 C6 65.14(11) . . . . ?
O2 S1 N1 C5 50.02(10) . . . . ?
O2 S1 C12 C13 160.78(10) . . . . ?
O2 S1 C12 C17 -24.54(11) . . . . ?
O3 S1 N1 C5 178.68(8) . . . . ?
O3 S1 C12 C13 31.24(11) . . . . ?
O3 S1 C12 C17 -154.07(10) . . . . ?
N1 S1 C12 C13 -81.85(10) . . . . ?
N1 S1 C12 C17 92.84(11) . . . . ?
N1 C5 C6 C7 -149.46(10) . . . . ?
N1 C5 C6 C11 33.05(15) . . . . ?
C1 C2 C3 C4 96.35(16) . . . . ?
C2 C3 C4 O1 -178.94(10) . . . . ?
C2 C3 C4 C5 61.05(14) . . . . ?
C3 C4 C5 N1 60.33(12) . . . . ?
C3 C4 C5 C6 -172.89(9) . . . . ?
C4 C5 C6 C7 87.43(12) . . . . ?
C4 C5 C6 C11 -90.05(13) . . . . ?
C5 C6 C7 C8 -178.52(12) . . . . ?
C5 C6 C11 C10 179.34(12) . . . . ?
C6 C7 C8 C9 -0.8(2) . . . . ?
C7 C6 C11 C10 1.87(18) . . . . ?
C7 C8 C9 C10 1.7(2) . . . . ?
C8 C9 C10 C11 -0.8(2) . . . . ?
C9 C10 C11 C6 -1.0(2) . . . . ?
C11 C6 C7 C8 -0.96(19) . . . . ?
C12 S1 N1 C5 -66.79(10) . . . . ?
C12 C13 C14 C15 -0.6(2) . . . . ?
C13 C12 C17 C16 2.60(19) . . . . ?
C13 C14 C15 C16 2.7(2) . . . . ?
C13 C14 C15 C18 -176.37(14) . . . . ?
C14 C15 C16 C17 -2.1(2) . . . . ?
C15 C16 C17 C12 -0.4(2) . . . . ?
C17 C12 C13 C14 -2.09(18) . . . . ?
C18 C15 C16 C17 176.89(15) . . . . ?
S2 N2 C25 C24 -152.91(8) . . . . ?
S2 N2 C25 C26 81.42(11) . . . . ?
S2 C32 C33 C34 173.66(10) . . . . ?
S2 C32 C37 C36 -173.03(10) . . . . ?
O4 C24 C25 N2 -61.69(11) . . . . ?
O4 C24 C25 C26 65.49(11) . . . . ?
O5 S2 N2 C25 175.07(8) . . . . ?
O5 S2 C32 C33 28.03(11) . . . . ?
O5 S2 C32 C37 -157.65(9) . . . . ?
O6 S2 N2 C25 46.11(10) . . . . ?
O6 S2 C32 C33 159.15(10) . . . . ?
O6 S2 C32 C37 -26.53(11) . . . . ?
N2 S2 C32 C33 -85.13(10) . . . . ?
N2 S2 C32 C37 89.19(10) . . . . ?
N2 C25 C26 C27 32.98(14) . . . . ?
N2 C25 C26 C31 -146.40(11) . . . . ?
C21 C22 C23 C24 -119.97(17) . . . . ?
C22 C23 C24 O4 -175.48(10) . . . . ?
C22 C23 C24 C25 64.36(14) . . . . ?
C23 C24 C25 N2 60.11(12) . . . . ?
C23 C24 C25 C26 -172.71(10) . . . . ?
C24 C25 C26 C27 -90.86(13) . . . . ?
C24 C25 C26 C31 89.76(12) . . . . ?
C25 C26 C27 C28 -177.46(11) . . . . ?
C25 C26 C31 C30 177.36(12) . . . . ?
C26 C27 C28 C29 -0.5(2) . . . . ?
C27 C26 C31 C30 -2.04(19) . . . . ?
C27 C28 C29 C30 -0.8(2) . . . . ?
C28 C29 C30 C31 0.7(2) . . . . ?
C29 C30 C31 C26 0.7(2) . . . . ?
C31 C26 C27 C28 1.92(18) . . . . ?
C32 S2 N2 C25 -69.77(9) . . . . ?
C32 C33 C34 C35 -0.8(2) . . . . ?
C33 C32 C37 C36 1.23(19) . . . . ?
C33 C34 C35 C36 1.4(2) . . . . ?
C33 C34 C35 C38 -178.83(13) . . . . ?
C34 C35 C36 C37 -0.8(2) . . . . ?
C35 C36 C37 C32 -0.5(2) . . . . ?
C37 C32 C33 C34 -0.58(18) . . . . ?
C38 C35 C36 C37 179.50(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

