# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_exp_1275
_database_code_depnum_ccdc_archive 'CCDC 1837721'
_audit_update_record             
;
2018-04-17 deposited with the CCDC.
2018-07-04 downloaded from the CCDC.
;
_audit_creation_date             2018-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H29 N O5 S'
_chemical_formula_sum            'C25 H29 N O5 S'
_chemical_formula_weight         455.55
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0009(6)
_cell_length_b                   9.4814(5)
_cell_length_c                   14.6222(10)
_cell_angle_alpha                92.269(5)
_cell_angle_beta                 102.450(6)
_cell_angle_gamma                100.774(5)
_cell_volume                     1192.88(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3203
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.0200
_cell_measurement_theta_min      3.0940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (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    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7966
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.783
_diffrn_reflns_theta_min         3.106
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  46.00   1.00    1.01    --   40.98  57.00   0.00   27
  2  ω     88.00 113.00   1.00    1.01    --   40.98  57.00   0.00   25
  3  ω    106.00 133.00   1.00    2.00    --  107.58 125.00  30.00   27
  4  ω     83.00 178.00   1.00    2.00    --  107.58  45.00 120.00   95
  5  ω     74.00 101.00   1.00    2.00    --  107.58 -95.00  90.00   27
  6  ω     69.00 122.00   1.00    2.00    --  107.58-125.00   0.00   53
  7  ω     38.00  65.00   1.00    2.00    --  107.58-125.00   0.00   27
  8  ω     39.00 139.00   1.00    2.00    --  107.58 -77.00 -30.00  100
  9  ω     58.00 168.00   1.00    2.00    --  107.58  15.00 -90.00  110
 10  ω     40.00 130.00   1.00    2.00    --  107.58 -61.00-180.00   90
 11  ω     42.00 133.00   1.00    2.00    --  107.58 -30.00 -60.00   91
 12  ω     36.00 100.00   1.00    2.00    --  107.58 -30.00  90.00   64
 13  ω     26.00 108.00   1.00    2.00    --  107.58 -95.00 150.00   82
 14  ω     30.00  90.00   1.00    1.01    --   40.98-125.00-150.00   60
 15  ω    -31.00  64.00   1.00    1.01    --   40.98 -57.00-150.00   95
 16  ω    -67.00  32.00   1.00    1.01    --  -40.98  57.00 120.00   99
 17  ω   -109.00 -19.00   1.00    1.01    --  -40.98 -57.00 -30.00   90
;
_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      0.0225993000
_diffrn_orient_matrix_UB_12      -0.1213568000
_diffrn_orient_matrix_UB_13      0.0654986000
_diffrn_orient_matrix_UB_21      0.0931743000
_diffrn_orient_matrix_UB_22      0.1125984000
_diffrn_orient_matrix_UB_23      0.0806652000
_diffrn_orient_matrix_UB_31      -0.1510457000
_diffrn_orient_matrix_UB_32      0.0119161000
_diffrn_orient_matrix_UB_33      0.0304263000
_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                3916
_reflns_number_total             4642
_reflns_odcompleteness_completeness 99.74
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.096
_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)+(0.0913P)²+0.8856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C11(H11), C2(H2), C15(H15), C3(H3), C14(H14)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.38847(7) 0.48889(7) 0.71239(5) 0.0244(2) Uani 1 1 d . . . . .
O4 O 0.3682(2) 0.5570(2) 0.79607(15) 0.0304(5) Uani 1 1 d . . . . .
O1 O 0.5899(2) -0.1509(2) 0.95045(14) 0.0281(4) Uani 1 1 d . . . . .
H1 H 0.683337 -0.117174 0.960994 0.042 Uiso 1 1 calc GR . . . .
O5 O 0.2789(2) 0.4875(2) 0.62645(15) 0.0314(5) Uani 1 1 d . . . . .
O2 O 0.8367(2) 0.0103(2) 0.93138(15) 0.0298(5) Uani 1 1 d . . . . .
O3 O 0.8149(2) 0.1988(2) 0.84339(15) 0.0292(4) Uani 1 1 d . . . . .
N1 N 0.3900(3) 0.3167(2) 0.73109(16) 0.0237(5) Uani 1 1 d . . . . .
C1 C 0.3529(3) 0.2026(3) 0.65848(19) 0.0234(5) Uani 1 1 d . . . . .
C5 C 0.4021(3) -0.0387(3) 0.64052(19) 0.0254(6) Uani 1 1 d . . . . .
H5 H 0.445496 -0.114330 0.665630 0.030 Uiso 1 1 calc R . . . .
C6 C 0.4204(3) 0.0900(3) 0.69633(19) 0.0221(5) Uani 1 1 d . . . . .
C7 C 0.4995(3) 0.1356(3) 0.79208(19) 0.0228(5) Uani 1 1 d . . . . .
C8 C 0.4838(3) 0.2728(3) 0.81172(19) 0.0237(5) Uani 1 1 d . . . . .
C12 C 0.7719(3) 0.5649(3) 0.6093(2) 0.0275(6) Uani 1 1 d . . . . .
H12 H 0.805797 0.528079 0.559305 0.033 Uiso 1 1 calc R . . . .
C11 C 0.6245(3) 0.5071(3) 0.6220(2) 0.0272(6) Uani 1 1 d . . . . .
H11 H 0.559533 0.432903 0.580480 0.033 Uiso 1 1 calc R . . . .
C10 C 0.5761(3) 0.5615(3) 0.69732(19) 0.0246(5) Uani 1 1 d . . . . .
C2 C 0.2661(3) 0.1896(3) 0.5673(2) 0.0298(6) Uani 1 1 d . . . . .
H2 H 0.218942 0.263528 0.542771 0.036 Uiso 1 1 calc R . . . .
C19 C 0.5127(3) -0.0689(3) 0.89337(19) 0.0238(5) Uani 1 1 d . . . . .
C21 C 0.7559(3) 0.0809(3) 0.88062(19) 0.0242(5) Uani 1 1 d . . . . .
C13 C 0.8694(3) 0.6778(3) 0.6706(2) 0.0271(6) Uani 1 1 d . . . . .
C4 C 0.3200(4) -0.0527(3) 0.5487(2) 0.0292(6) Uani 1 1 d . . . . .
C15 C 0.6706(3) 0.6717(3) 0.7603(2) 0.0272(6) Uani 1 1 d . . . . .
H15 H 0.637396 0.706109 0.811295 0.033 Uiso 1 1 calc R . . . .
C18 C 0.5872(3) 0.0479(3) 0.85687(18) 0.0231(5) Uani 1 1 d . . . . .
C3 C 0.2519(4) 0.0613(3) 0.5136(2) 0.0321(6) Uani 1 1 d . . . . .
H3 H 0.194892 0.050799 0.451744 0.038 Uiso 1 1 calc R . . . .
C20 C 0.3418(3) -0.1170(3) 0.8755(2) 0.0269(6) Uani 1 1 d . . . . .
H20A H 0.312781 -0.214249 0.847269 0.040 Uiso 1 1 calc GR . . . .
H20B H 0.292433 -0.055214 0.833737 0.040 Uiso 1 1 calc GR . . . .
H20C H 0.309496 -0.112713 0.933764 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.8170(3) 0.7298(3) 0.7453(2) 0.0289(6) Uani 1 1 d . . . . .
H14 H 0.880853 0.805190 0.786358 0.035 Uiso 1 1 calc R . . . .
C9 C 0.5489(4) 0.3666(3) 0.9006(2) 0.0296(6) Uani 1 1 d . . . . .
H9A H 0.623206 0.447435 0.889984 0.044 Uiso 1 1 calc GR . . . .
H9B H 0.598909 0.312588 0.947788 0.044 Uiso 1 1 calc GR . . . .
H9C H 0.466566 0.400317 0.921362 0.044 Uiso 1 1 calc GR . . . .
C16 C 1.0274(4) 0.7399(4) 0.6551(2) 0.0355(7) Uani 1 1 d . . . . .
H16A H 1.100393 0.683949 0.684115 0.053 Uiso 1 1 calc GR . . . .
H16B H 1.059606 0.837633 0.682280 0.053 Uiso 1 1 calc GR . . . .
H16C H 1.023127 0.737870 0.588835 0.053 Uiso 1 1 calc GR . . . .
C17 C 0.3024(4) -0.1875(3) 0.4859(2) 0.0376(7) Uani 1 1 d . . . . .
H17A H 0.372491 -0.170437 0.444637 0.056 Uiso 1 1 calc GR . . . .
H17B H 0.197633 -0.213623 0.449354 0.056 Uiso 1 1 calc GR . . . .
H17C H 0.326009 -0.264392 0.523747 0.056 Uiso 1 1 calc GR . . . .
C22 C 0.9844(3) 0.2576(3) 0.8637(2) 0.0332(7) Uani 1 1 d . . . . .
C23 C 1.0437(4) 0.2985(4) 0.9684(3) 0.0439(8) Uani 1 1 d . . . . .
H23A H 0.977763 0.354632 0.990022 0.066 Uiso 1 1 calc GR . . . .
H23B H 1.147705 0.353944 0.980290 0.066 Uiso 1 1 calc GR . . . .
H23C H 1.043200 0.212670 1.001186 0.066 Uiso 1 1 calc GR . . . .
C24 C 1.0665(4) 0.1495(4) 0.8269(3) 0.0457(9) Uani 1 1 d . . . . .
H24A H 1.058230 0.066193 0.862093 0.069 Uiso 1 1 calc GR . . . .
H24B H 1.174061 0.192487 0.833445 0.069 Uiso 1 1 calc GR . . . .
H24C H 1.019275 0.121406 0.761745 0.069 Uiso 1 1 calc GR . . . .
C25 C 0.9910(4) 0.3903(4) 0.8087(3) 0.0447(9) Uani 1 1 d . . . . .
H25A H 0.950165 0.361697 0.742987 0.067 Uiso 1 1 calc GR . . . .
H25B H 1.096840 0.440747 0.818402 0.067 Uiso 1 1 calc GR . . . .
H25C H 0.930298 0.452502 0.829911 0.067 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 O4 1.423(2) . ?
S1 O5 1.418(2) . ?
S1 N1 1.668(2) . ?
S1 C10 1.764(3) . ?
O1 H1 0.8200 . ?
O1 C19 1.337(3) . ?
O2 C21 1.232(3) . ?
O3 C21 1.333(3) . ?
O3 C22 1.484(3) . ?
N1 C1 1.425(3) . ?
N1 C8 1.420(3) . ?
C1 C6 1.400(4) . ?
C1 C2 1.381(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.404(4) . ?
C5 C4 1.375(4) . ?
C6 C7 1.436(4) . ?
C7 C8 1.360(4) . ?
C7 C18 1.483(4) . ?
C8 C9 1.486(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.392(4) . ?
C12 C13 1.398(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.384(4) . ?
C10 C15 1.384(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(4) . ?
C19 C18 1.373(4) . ?
C19 C20 1.482(4) . ?
C21 C18 1.453(4) . ?
C13 C14 1.388(4) . ?
C13 C16 1.502(4) . ?
C4 C3 1.401(4) . ?
C4 C17 1.507(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.397(4) . ?
C3 H3 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C14 H14 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C22 C23 1.518(5) . ?
C22 C24 1.516(5) . ?
C22 C25 1.519(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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 N1 107.17(12) . . ?
O4 S1 C10 108.47(13) . . ?
O5 S1 O4 119.82(13) . . ?
O5 S1 N1 106.11(12) . . ?
O5 S1 C10 109.17(13) . . ?
N1 S1 C10 105.11(12) . . ?
C19 O1 H1 109.5 . . ?
C21 O3 C22 121.7(2) . . ?
C1 N1 S1 124.26(18) . . ?
C8 N1 S1 123.29(18) . . ?
C8 N1 C1 108.1(2) . . ?
C6 C1 N1 106.9(2) . . ?
C2 C1 N1 131.6(2) . . ?
C2 C1 C6 121.5(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(2) . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 C7 108.0(2) . . ?
C5 C6 C7 132.2(2) . . ?
C6 C7 C18 125.0(2) . . ?
C8 C7 C6 108.6(2) . . ?
C8 C7 C18 126.3(2) . . ?
N1 C8 C9 123.2(2) . . ?
C7 C8 N1 108.4(2) . . ?
C7 C8 C9 128.4(3) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.1(3) . . ?
C10 C11 H11 120.5 . . ?
C11 C10 S1 118.9(2) . . ?
C11 C10 C15 121.7(3) . . ?
C15 C10 S1 119.5(2) . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117.2(3) . . ?
C3 C2 H2 121.4 . . ?
O1 C19 C18 122.3(2) . . ?
O1 C19 C20 113.0(2) . . ?
C18 C19 C20 124.7(2) . . ?
O2 C21 O3 123.2(2) . . ?
O2 C21 C18 124.1(3) . . ?
O3 C21 C18 112.7(2) . . ?
C12 C13 C16 120.0(3) . . ?
C14 C13 C12 118.6(3) . . ?
C14 C13 C16 121.4(3) . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 C17 121.2(3) . . ?
C3 C4 C17 120.0(3) . . ?
C10 C15 H15 120.8 . . ?
C10 C15 C14 118.3(3) . . ?
C14 C15 H15 120.8 . . ?
C19 C18 C7 121.4(2) . . ?
C19 C18 C21 118.2(2) . . ?
C21 C18 C7 120.3(2) . . ?
C2 C3 C4 122.8(3) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C14 C15 121.6(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
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 . . ?
C4 C17 H17A 109.5 . . ?
C4 C17 H17B 109.5 . . ?
C4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C22 C23 109.3(3) . . ?
O3 C22 C24 109.9(2) . . ?
O3 C22 C25 101.6(2) . . ?
C23 C22 C25 111.2(3) . . ?
C24 C22 C23 112.8(3) . . ?
C24 C22 C25 111.5(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 C6 158.63(19) . . . . ?
S1 N1 C1 C2 -23.1(4) . . . . ?
S1 N1 C8 C7 -159.68(19) . . . . ?
S1 N1 C8 C9 20.7(4) . . . . ?
S1 C10 C15 C14 -178.3(2) . . . . ?
O4 S1 N1 C1 156.7(2) . . . . ?
O4 S1 N1 C8 -49.7(2) . . . . ?
O4 S1 C10 C11 177.4(2) . . . . ?
O4 S1 C10 C15 -3.0(3) . . . . ?
O1 C19 C18 C7 178.7(2) . . . . ?
O1 C19 C18 C21 0.9(4) . . . . ?
O5 S1 N1 C1 27.6(2) . . . . ?
O5 S1 N1 C8 -178.8(2) . . . . ?
O5 S1 C10 C11 -50.4(2) . . . . ?
O5 S1 C10 C15 129.1(2) . . . . ?
O2 C21 C18 C7 -177.6(3) . . . . ?
O2 C21 C18 C19 0.2(4) . . . . ?
O3 C21 C18 C7 4.0(4) . . . . ?
O3 C21 C18 C19 -178.2(2) . . . . ?
N1 S1 C10 C11 63.1(2) . . . . ?
N1 S1 C10 C15 -117.4(2) . . . . ?
N1 C1 C6 C5 179.6(2) . . . . ?
N1 C1 C6 C7 -0.3(3) . . . . ?
N1 C1 C2 C3 -179.9(3) . . . . ?
C1 N1 C8 C7 -2.4(3) . . . . ?
C1 N1 C8 C9 178.0(2) . . . . ?
C1 C6 C7 C8 -1.2(3) . . . . ?
C1 C6 C7 C18 -179.5(2) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C5 C6 C7 C8 179.0(3) . . . . ?
C5 C6 C7 C18 0.7(4) . . . . ?
C5 C4 C3 C2 1.1(5) . . . . ?
C6 C1 C2 C3 -1.8(4) . . . . ?
C6 C5 C4 C3 -1.9(4) . . . . ?
C6 C5 C4 C17 178.0(3) . . . . ?
C6 C7 C8 N1 2.2(3) . . . . ?
C6 C7 C8 C9 -178.2(3) . . . . ?
C6 C7 C18 C19 -72.0(4) . . . . ?
C6 C7 C18 C21 105.7(3) . . . . ?
C8 N1 C1 C6 1.6(3) . . . . ?
C8 N1 C1 C2 179.9(3) . . . . ?
C8 C7 C18 C19 110.0(3) . . . . ?
C8 C7 C18 C21 -72.3(4) . . . . ?
C12 C11 C10 S1 179.4(2) . . . . ?
C12 C11 C10 C15 -0.1(4) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C11 C12 C13 C16 -179.3(3) . . . . ?
C11 C10 C15 C14 1.2(4) . . . . ?
C10 S1 N1 C1 -88.0(2) . . . . ?
C10 S1 N1 C8 65.6(2) . . . . ?
C10 C15 C14 C13 -1.3(4) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
C2 C1 C6 C7 -178.8(2) . . . . ?
C21 O3 C22 C23 -60.9(3) . . . . ?
C21 O3 C22 C24 63.4(4) . . . . ?
C21 O3 C22 C25 -178.4(3) . . . . ?
C13 C12 C11 C10 -0.9(4) . . . . ?
C4 C5 C6 C1 0.9(4) . . . . ?
C4 C5 C6 C7 -179.3(3) . . . . ?
C18 C7 C8 N1 -179.5(2) . . . . ?
C18 C7 C8 C9 0.0(4) . . . . ?
C20 C19 C18 C7 -1.9(4) . . . . ?
C20 C19 C18 C21 -179.7(2) . . . . ?
C16 C13 C14 C15 -179.6(3) . . . . ?
C17 C4 C3 C2 -178.8(3) . . . . ?
C22 O3 C21 O2 -2.4(4) . . . . ?
C22 O3 C21 C18 176.0(2) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.469
_oxdiff_exptl_absorpt_empirical_full_min 0.574
