# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_a160907a
_database_code_depnum_ccdc_archive 'CCDC 1555724'
_audit_update_record             
;
2017-06-13 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_audit_creation_date             2017-06-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H21 N O7 S'
_chemical_formula_sum            'C21 H21 N O7 S'
_chemical_formula_weight         431.45
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.18906(12)
_cell_length_b                   11.13074(16)
_cell_length_c                   20.4649(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.6868(12)
_cell_angle_gamma                90
_cell_volume                     2074.36(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10378
_cell_measurement_temperature    135.00(10)
_cell_measurement_theta_max      73.8580
_cell_measurement_theta_min      4.0100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.769
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17531
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         4.360
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      135.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 125.00   1.00    1.00    --  107.08 -61.00  60.00   90
  2  ω     81.00 175.00   1.00    1.00    --  107.08  45.00 120.00   94
  3  ω    125.00 154.00   1.00    1.00    --  107.08  61.00  90.00   29
  4  ω     81.00 160.00   1.00    1.00    --  107.08  45.00 150.00   79
  5  ω     78.00 103.00   1.00    1.00    --  107.08  61.00 150.00   25
  6  ω     78.00 104.00   1.00    1.00    --  107.08  61.00 120.00   26
  7  ω     78.00 105.00   1.00    1.00    --  107.08  61.00  90.00   27
  8  ω     74.00 100.00   1.00    1.00    --  107.08  77.00 120.00   26
  9  ω     74.00 100.00   1.00    1.00    --  107.08  77.00 150.00   26
 10  ω     74.00 100.00   1.00    1.00    --  107.08  77.00  90.00   26
 11  ω     38.00  64.00   1.00    1.00    --   41.49  38.00 120.00   26
 12  ω     19.00  83.00   1.00    1.00    --   41.49  57.00 150.00   64
 13  ω     22.00  78.00   1.00    1.00    --   41.49  38.00 150.00   56
 14  ω     12.00  38.00   1.00    1.00    --   41.49  77.00  90.00   26
 15  ω     35.00 135.00   1.00    1.00    --  107.08 -61.00 -90.00  100
 16  ω     82.00 177.00   1.00    1.00    --  107.08  45.00-120.00   95
 17  ω    141.00 167.00   1.00    1.00    --  107.08  61.00-150.00   26
 18  ω     84.00 170.00   1.00    1.00    --  107.08  45.00-180.00   86
 19  ω     79.00 104.00   1.00    1.00    --  107.08  61.00-150.00   25
 20  ω     82.00 108.00   1.00    1.00    --  107.08  45.00-150.00   26
 21  ω     82.00 109.00   1.00    1.00    --  107.08  61.00-120.00   27
 22  ω     74.00 100.00   1.00    1.00    --  107.08  77.00-150.00   26
 23  ω     78.00 104.00   1.00    1.00    --  107.08  61.00-180.00   26
 24  ω     74.00 100.00   1.00    1.00    --  107.08  77.00-180.00   26
 25  ω     58.00  95.00   1.00    1.00    --   41.49  57.00-180.00   37
 26  ω     25.00  51.00   1.00    1.00    --   41.49  57.00-180.00   26
 27  ω      9.00 105.00   1.00    1.00    --   41.49  77.00-150.00   96
 28  ω     58.00 101.00   1.00    1.00    --  107.08 -95.00-180.00   43
 29  ω      4.00  61.00   1.00    1.00    --   41.49 -99.00  60.00   57
 30  ω     28.00  82.00   1.00    1.00    --  107.08 -95.00  60.00   54
 31  ω    -92.00  -2.00   1.00    1.00    --  -41.49 125.00-120.00   90
 32  ω    -97.00 -62.00   1.00    1.00    --  -41.49-146.00-118.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1609113000
_diffrn_orient_matrix_UB_12      -0.0354585000
_diffrn_orient_matrix_UB_13      0.0032032000
_diffrn_orient_matrix_UB_21      0.0261367000
_diffrn_orient_matrix_UB_22      0.0115195000
_diffrn_orient_matrix_UB_23      0.0756945000
_diffrn_orient_matrix_UB_31      -0.0450885000
_diffrn_orient_matrix_UB_32      0.1332919000
_diffrn_orient_matrix_UB_33      -0.0056646000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3390
_reflns_number_total             3706
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.303
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.226
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0856P)²+2.3149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1581
_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. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(O7) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C5(H5), C17(H17)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C)
;
_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 0.22892(6) 0.42299(5) 0.26035(3) 0.0215(2) Uani 1 1 d . . . . .
O1 O 0.6437(2) 0.64081(19) 0.34342(12) 0.0490(6) Uani 1 1 d . . . . .
O2 O 0.13638(19) 0.52630(17) 0.24836(9) 0.0321(4) Uani 1 1 d . . . . .
O3 O 0.16604(18) 0.30578(16) 0.26255(8) 0.0285(4) Uani 1 1 d . . . . .
O4 O 0.1631(2) 0.3209(2) 0.44579(11) 0.0464(5) Uani 1 1 d . . . . .
O5 O 0.2636(3) 0.4920(2) 0.48970(11) 0.0526(6) Uani 1 1 d . . . . .
O6 O 0.5252(3) 0.25162(17) 0.53328(10) 0.0494(6) Uani 1 1 d . U . . .
O7 O 0.4325(3) 0.1390(2) 0.44908(11) 0.0627(7) Uani 1 1 d . U . . .
N1 N 0.3258(2) 0.44451(17) 0.33330(9) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.4064(3) 0.5590(2) 0.34378(12) 0.0251(5) Uani 1 1 d . . . . .
H1A H 0.3937 0.5899 0.3870 0.030 Uiso 1 1 calc R . . . .
H1B H 0.3631 0.6166 0.3113 0.030 Uiso 1 1 calc R . . . .
C2 C 0.5702(3) 0.5501(2) 0.33921(12) 0.0303(6) Uani 1 1 d . . . . .
C3 C 0.6327(3) 0.4298(2) 0.33037(12) 0.0282(6) Uani 1 1 d . . . . .
C4 C 0.5535(2) 0.3265(2) 0.34272(11) 0.0234(5) Uani 1 1 d . . . . .
C5 C 0.4039(2) 0.3399(2) 0.36507(11) 0.0211(5) Uani 1 1 d . . . . .
H5 H 0.3463 0.2675 0.3522 0.025 Uiso 1 1 calc R . . . .
C6 C 0.6103(3) 0.2139(2) 0.33169(13) 0.0324(6) Uani 1 1 d . . . . .
H6 H 0.5591 0.1451 0.3406 0.039 Uiso 1 1 calc R . . . .
C7 C 0.7434(3) 0.2043(3) 0.30735(16) 0.0482(8) Uani 1 1 d . . . . .
H7 H 0.7802 0.1288 0.2992 0.058 Uiso 1 1 calc R . . . .
C8 C 0.8220(3) 0.3056(4) 0.29506(17) 0.0557(9) Uani 1 1 d . . . . .
H8 H 0.9112 0.2980 0.2787 0.067 Uiso 1 1 calc R . . . .
C9 C 0.7683(3) 0.4179(3) 0.30707(15) 0.0442(8) Uani 1 1 d . . . . .
H9 H 0.8224 0.4860 0.2997 0.053 Uiso 1 1 calc R . . . .
C10 C 0.3508(3) 0.4208(2) 0.20093(11) 0.0216(5) Uani 1 1 d . . . . .
C11 C 0.3767(3) 0.5256(2) 0.16790(12) 0.0299(5) Uani 1 1 d . . . . .
H11 H 0.3277 0.5963 0.1755 0.036 Uiso 1 1 calc R . . . .
C12 C 0.4776(3) 0.5227(3) 0.12314(13) 0.0393(7) Uani 1 1 d . . . . .
H12 H 0.4940 0.5920 0.0998 0.047 Uiso 1 1 calc R . . . .
C13 C 0.5544(3) 0.4187(3) 0.11243(14) 0.0406(7) Uani 1 1 d . . . . .
C14 C 0.5248(3) 0.3148(3) 0.14559(12) 0.0340(6) Uani 1 1 d . . . . .
H14 H 0.5745 0.2444 0.1383 0.041 Uiso 1 1 calc R . . . .
C15 C 0.4223(3) 0.3142(2) 0.18949(11) 0.0251(5) Uani 1 1 d . . . . .
H15 H 0.4016 0.2437 0.2109 0.030 Uiso 1 1 calc R . . . .
C16 C 0.6717(5) 0.4188(4) 0.0667(2) 0.0625(10) Uani 1 1 d . U . . .
H16A H 0.7363 0.4859 0.0770 0.094 Uiso 1 1 calc GR . . . .
H16B H 0.6259 0.4251 0.0218 0.094 Uiso 1 1 calc GR . . . .
H16C H 0.7270 0.3455 0.0723 0.094 Uiso 1 1 calc GR . . . .
C17 C 0.4158(3) 0.3544(2) 0.44063(11) 0.0254(5) Uani 1 1 d . . . . .
H17 H 0.4924 0.4137 0.4548 0.030 Uiso 1 1 calc R . . . .
C18 C 0.2721(3) 0.3977(2) 0.46174(11) 0.0283(5) Uani 1 1 d . . . . .
C19 C 0.0197(4) 0.3516(4) 0.4620(2) 0.0665(11) Uani 1 1 d . . . . .
H19A H -0.0120 0.4259 0.4410 0.100 Uiso 1 1 calc GR . . . .
H19B H 0.0244 0.3601 0.5089 0.100 Uiso 1 1 calc GR . . . .
H19C H -0.0487 0.2891 0.4469 0.100 Uiso 1 1 calc GR . . . .
C20 C 0.4600(3) 0.2352(2) 0.47353(12) 0.0280(5) Uani 1 1 d . . . . .
C21 C 0.5747(5) 0.1454(3) 0.57151(18) 0.0606(10) Uani 1 1 d . . . . .
H21A H 0.5098 0.0795 0.5585 0.091 Uiso 1 1 calc GR . . . .
H21B H 0.5743 0.1616 0.6176 0.091 Uiso 1 1 calc GR . . . .
H21C H 0.6724 0.1251 0.5637 0.091 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 O2 1.4317(18) . ?
S1 O3 1.4300(18) . ?
S1 N1 1.6503(19) . ?
S1 C10 1.760(2) . ?
O1 C2 1.211(3) . ?
O4 C18 1.324(3) . ?
O4 C19 1.442(4) . ?
O5 C18 1.202(3) . ?
O6 C20 1.301(3) . ?
O6 C21 1.456(3) . ?
O7 C20 1.194(3) . ?
N1 C1 1.475(3) . ?
N1 C5 1.473(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.524(4) . ?
C2 C3 1.478(4) . ?
C3 C4 1.401(3) . ?
C3 C9 1.398(4) . ?
C4 C5 1.513(3) . ?
C4 C6 1.387(3) . ?
C5 H5 0.9800 . ?
C5 C17 1.544(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(3) . ?
C10 C15 1.391(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(4) . ?
C13 C14 1.386(4) . ?
C13 C16 1.519(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(4) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.522(3) . ?
C17 C20 1.519(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
O2 S1 N1 105.95(10) . . ?
O2 S1 C10 108.11(11) . . ?
O3 S1 O2 120.33(11) . . ?
O3 S1 N1 105.99(10) . . ?
O3 S1 C10 107.82(10) . . ?
N1 S1 C10 108.11(10) . . ?
C18 O4 C19 118.4(2) . . ?
C20 O6 C21 117.5(2) . . ?
C1 N1 S1 117.16(15) . . ?
C5 N1 S1 117.17(15) . . ?
C5 N1 C1 114.44(18) . . ?
N1 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
N1 C1 C2 114.52(19) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
O1 C2 C1 119.1(2) . . ?
O1 C2 C3 122.9(2) . . ?
C3 C2 C1 118.1(2) . . ?
C4 C3 C2 120.1(2) . . ?
C9 C3 C2 120.4(2) . . ?
C9 C3 C4 119.5(2) . . ?
C3 C4 C5 119.2(2) . . ?
C6 C4 C3 119.7(2) . . ?
C6 C4 C5 121.0(2) . . ?
N1 C5 C4 110.69(18) . . ?
N1 C5 H5 108.5 . . ?
N1 C5 C17 108.93(18) . . ?
C4 C5 H5 108.5 . . ?
C4 C5 C17 111.56(19) . . ?
C17 C5 H5 108.5 . . ?
C4 C6 H6 120.1 . . ?
C7 C6 C4 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C3 C9 H9 119.9 . . ?
C8 C9 C3 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C11 C10 S1 119.50(18) . . ?
C11 C10 C15 121.4(2) . . ?
C15 C10 S1 119.11(18) . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.4(2) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.5(3) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C16 120.9(3) . . ?
C14 C13 C12 118.7(2) . . ?
C14 C13 C16 120.3(3) . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.1(3) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 H15 120.6 . . ?
C14 C15 C10 118.8(2) . . ?
C14 C15 H15 120.6 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C17 H17 108.6 . . ?
C18 C17 C5 111.7(2) . . ?
C18 C17 H17 108.6 . . ?
C20 C17 C5 109.37(19) . . ?
C20 C17 H17 108.6 . . ?
C20 C17 C18 110.0(2) . . ?
O4 C18 C17 112.4(2) . . ?
O5 C18 O4 125.8(3) . . ?
O5 C18 C17 121.7(3) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C20 C17 110.8(2) . . ?
O7 C20 O6 124.4(2) . . ?
O7 C20 C17 124.7(2) . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 C1 C2 -101.7(2) . . . . ?
S1 N1 C5 C4 86.8(2) . . . . ?
S1 N1 C5 C17 -150.22(16) . . . . ?
S1 C10 C11 C12 177.5(2) . . . . ?
S1 C10 C15 C14 -176.09(19) . . . . ?
O1 C2 C3 C4 163.5(3) . . . . ?
O1 C2 C3 C9 -19.2(4) . . . . ?
O2 S1 N1 C1 -52.61(19) . . . . ?
O2 S1 N1 C5 165.59(16) . . . . ?
O2 S1 C10 C11 20.2(2) . . . . ?
O2 S1 C10 C15 -161.59(18) . . . . ?
O3 S1 N1 C1 178.47(16) . . . . ?
O3 S1 N1 C5 36.67(18) . . . . ?
O3 S1 C10 C11 151.75(19) . . . . ?
O3 S1 C10 C15 -30.0(2) . . . . ?
N1 S1 C10 C11 -94.1(2) . . . . ?
N1 S1 C10 C15 84.1(2) . . . . ?
N1 C1 C2 O1 175.8(2) . . . . ?
N1 C1 C2 C3 -4.7(3) . . . . ?
N1 C5 C17 C18 43.7(3) . . . . ?
N1 C5 C17 C20 165.68(19) . . . . ?
C1 N1 C5 C4 -56.1(2) . . . . ?
C1 N1 C5 C17 67.0(2) . . . . ?
C1 C2 C3 C4 -16.0(3) . . . . ?
C1 C2 C3 C9 161.4(2) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C2 C3 C4 C6 177.4(2) . . . . ?
C2 C3 C9 C8 -176.0(3) . . . . ?
C3 C4 C5 N1 35.3(3) . . . . ?
C3 C4 C5 C17 -86.2(3) . . . . ?
C3 C4 C6 C7 -1.3(4) . . . . ?
C4 C3 C9 C8 1.3(4) . . . . ?
C4 C5 C17 C18 166.2(2) . . . . ?
C4 C5 C17 C20 -71.8(2) . . . . ?
C4 C6 C7 C8 1.3(4) . . . . ?
C5 N1 C1 C2 41.2(3) . . . . ?
C5 C4 C6 C7 176.0(2) . . . . ?
C5 C17 C18 O4 61.8(3) . . . . ?
C5 C17 C18 O5 -118.2(3) . . . . ?
C5 C17 C20 O6 155.2(2) . . . . ?
C5 C17 C20 O7 -28.1(4) . . . . ?
C6 C4 C5 N1 -142.0(2) . . . . ?
C6 C4 C5 C17 96.5(3) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C7 C8 C9 C3 -1.4(5) . . . . ?
C9 C3 C4 C5 -177.3(2) . . . . ?
C9 C3 C4 C6 0.0(4) . . . . ?
C10 S1 N1 C1 63.09(18) . . . . ?
C10 S1 N1 C5 -78.71(17) . . . . ?
C10 C11 C12 C13 -1.7(4) . . . . ?
C11 C10 C15 C14 2.1(4) . . . . ?
C11 C12 C13 C14 2.5(4) . . . . ?
C11 C12 C13 C16 -175.9(3) . . . . ?
C12 C13 C14 C15 -1.0(4) . . . . ?
C13 C14 C15 C10 -1.2(4) . . . . ?
C15 C10 C11 C12 -0.6(4) . . . . ?
C16 C13 C14 C15 177.5(3) . . . . ?
C18 C17 C20 O6 -81.8(3) . . . . ?
C18 C17 C20 O7 94.9(3) . . . . ?
C19 O4 C18 O5 1.0(4) . . . . ?
C19 O4 C18 C17 -179.0(3) . . . . ?
C20 C17 C18 O4 -59.8(3) . . . . ?
C20 C17 C18 O5 120.2(3) . . . . ?
C21 O6 C20 O7 3.3(5) . . . . ?
C21 O6 C20 C17 -179.9(3) . . . . ?

_olex2_date_sample_data_collection 2016-09-07
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.880
_oxdiff_exptl_absorpt_empirical_full_min 0.535
