# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_wpu2009
_audit_block_doi                 10.5517/ccdc.csd.cc26h4mh
_database_code_depnum_ccdc_archive 'CCDC 2040346'
loop_
_audit_author_name
_audit_author_address
'Dr Adrian Whitwood'
;University of York
United Kingdom
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_audit_creation_date             2020-09-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        
5-benzyl-5,8-diaza-1-thiacycloicosane-4,7,20-trione
_chemical_formula_moiety         'C24 H36 N2 O3 S'
_chemical_formula_sum            'C24 H36 N2 O3 S'
_chemical_formula_weight         432.61
_chemical_melting_point          357
_chemical_oxdiff_formula         'C24 H36 N2 O2 S1'
_chemical_oxdiff_usercomment     'Kleo Palate KP208_A'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.65728(15)
_cell_length_b                   15.7878(3)
_cell_length_c                   31.1416(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.2577(14)
_cell_angle_gamma                90
_cell_volume                     4740.42(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6790
_cell_measurement_temperature    110.0(4)
_cell_measurement_theta_max      70.9900
_cell_measurement_theta_min      3.9900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0221
0 1 -1 0.0236
0 0 1 0.0187
0 0 -1 0.0133
1 0 0 0.1281
-1 0 0 0.1313
0 1 1 0.0217
2 2 1 0.1063
-1 0 2 0.1115

_exptl_crystal_recrystallization_method 
'crystallisation from dichloromethane and hexane'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.032
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 -1.0000 0.9993 -0.0840 0.0350 0.0608
0.0001 1.0000 -0.9993 0.0840 -0.0350 -0.0608
-0.0002 0.0000 0.9998 0.0089 0.0081 0.0480
0.0002 -0.0000 -0.9998 -0.0089 -0.0081 -0.0480
1.0003 0.0013 0.0010 -0.0375 -0.1498 0.0415
-1.0003 -0.0013 -0.0010 0.0375 0.1498 -0.0415
-0.0004 1.0000 1.0003 0.1019 -0.0188 0.0353
2.0001 2.0027 1.0028 0.1199 -0.3453 0.1056
-1.0008 -0.0013 1.9986 0.0553 0.1660 0.0545

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18496
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.065
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_min         3.991
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  39.00   1.00   18.12    --    0.00  57.00 120.00   59
  2  ω     -6.00  24.00   1.00   18.12    --    0.00  77.00-180.00   30
  3  ω     43.00  68.00   1.00   18.12    --    0.00  57.00 120.00   25
  4  ω     74.00 116.00   1.00   72.46    --   54.00  57.00  60.00   42
  5  ω     66.00 123.00   1.00   72.46    --   54.00  57.00 120.00   57
  6  ω    -14.00  84.00   1.00   72.46    --   54.00 -77.00 -90.00   98
  7  ω    -14.00  75.00   1.00   72.46    --   54.00 -57.00 -30.00   89
  8  ω    114.00 150.00   1.00   72.46    --  108.00 111.00-150.00   36
  9  ω     53.00 107.00   1.00   72.46    --  108.00-111.00   0.00   54
 10  ω     48.00 106.00   1.00   72.46    --  108.00-111.00  90.00   58
 11  ω     75.00 178.00   1.00   72.46    --  108.00  25.00-150.00  103
 12  ω     63.00 109.00   1.00   72.46    --  108.00 178.00   0.00   46
 13  ω     63.00 103.00   1.00   72.46    --  108.00 -91.00-120.00   40
 14  ω    104.00 135.00   1.00   72.46    --  108.00 111.00   0.00   31
 15  ω    122.00 178.00   1.00   72.46    --  108.00 111.00 -90.00   56
 16  ω     62.00 131.00   1.00   72.46    --  108.00 -38.00-150.00   69
 17  ω    122.00 174.00   1.00   72.46    --  108.00 111.00-120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0375972000
_diffrn_orient_matrix_UB_12      0.0929319000
_diffrn_orient_matrix_UB_13      0.0089228000
_diffrn_orient_matrix_UB_21      -0.1497046000
_diffrn_orient_matrix_UB_22      -0.0269426000
_diffrn_orient_matrix_UB_23      0.0080584000
_diffrn_orient_matrix_UB_31      0.0414751000
_diffrn_orient_matrix_UB_32      -0.0127588000
_diffrn_orient_matrix_UB_33      0.0480451000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                7096
_reflns_number_total             8452
_reflns_odcompleteness_completeness 99.76
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         8452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.019
_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)+(0.0459P)²+2.9922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1049
_refine_special_details          
;
There were two molecules in the asymmetric unit.  
An ethylene in one of the molecules was disordered and modelled
in two positions with refined occupancies of 0.901:0.099().  The
ADP of disordered pairs of atoms were constrained to be equal 
(C6 & C6a, C7 & C7a).
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7A) = Uanis(C7)
Uanis(C6) = Uanis(C6A)
3. Others
 Sof(H5BC)=Sof(H5BD)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=
 Sof(H8BC)=Sof(H8BD)=1-FVAR(1)
 Sof(H5AA)=Sof(H5AB)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(H8AA)=Sof(H8AB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C5(H5AA,H5AB), C5(H5BC,H5BD), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8(H8AA,H8AB),
 C8(H8BC,H8BD)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.60208(19) 0.67024(13) 0.22327(6) 0.0223(4) Uani 1 1 d . . . . .
H1A H 0.675(2) 0.6324(14) 0.2332(7) 0.025(6) Uiso 1 1 d . . . . .
H1B H 0.631(2) 0.6974(14) 0.1988(7) 0.029(6) Uiso 1 1 d . . . . .
C2 C 0.59166(18) 0.73657(12) 0.25825(6) 0.0196(4) Uani 1 1 d . . . . .
C3 C 0.4425(2) 0.81551(13) 0.30580(6) 0.0250(4) Uani 1 1 d . . . . .
H3A H 0.536(2) 0.8362(15) 0.3170(7) 0.034(6) Uiso 1 1 d . . . . .
H3B H 0.389(2) 0.8613(16) 0.2917(8) 0.041(7) Uiso 1 1 d . . . . .
C4 C 0.3718(2) 0.78073(13) 0.34427(6) 0.0223(4) Uani 1 1 d . . . . .
H4A H 0.423(2) 0.7339(14) 0.3581(7) 0.024(5) Uiso 1 1 d . . . . .
H4B H 0.286(3) 0.7567(16) 0.3353(7) 0.039(7) Uiso 1 1 d . . . . .
C5 C 0.3473(2) 0.84957(13) 0.37733(6) 0.0252(4) Uani 1 1 d . . . . .
H5AA H 0.305323 0.898139 0.362628 0.030 Uiso 0.901(3) 1 calc R U P A 1
H5AB H 0.436207 0.867447 0.390318 0.030 Uiso 0.901(3) 1 calc R U P A 1
H5BC H 0.256095 0.874108 0.371471 0.030 Uiso 0.099(3) 1 calc R U P A 2
H5BD H 0.415517 0.894145 0.374865 0.030 Uiso 0.099(3) 1 calc R U P A 2
C6 C 0.2536(2) 0.82175(15) 0.41334(7) 0.0248(5) Uani 0.901(3) 1 d . . P A 1
H6A H 0.155(2) 0.8095(14) 0.4016(7) 0.018(5) Uiso 0.901(3) 1 d . . P A 1
H6B H 0.251(2) 0.8681(16) 0.4346(8) 0.026(6) Uiso 0.901(3) 1 d . . P A 1
C6A C 0.358(2) 0.8113(13) 0.4267(6) 0.0248(5) Uani 0.099(3) 1 d . . P A 2
H6AA H 0.428886 0.767600 0.429804 0.030 Uiso 0.099(3) 1 calc R U P A 2
H6AB H 0.379632 0.855643 0.447615 0.030 Uiso 0.099(3) 1 calc R U P A 2
C7 C 0.3097(2) 0.74417(15) 0.43782(7) 0.0247(5) Uani 0.901(3) 1 d . . P A 1
H7A H 0.415(3) 0.7528(16) 0.4464(8) 0.034(7) Uiso 0.901(3) 1 d . . P A 1
H7B H 0.298(3) 0.6923(17) 0.4186(8) 0.033(7) Uiso 0.901(3) 1 d . . P A 1
C7A C 0.214(2) 0.7745(14) 0.4322(6) 0.0247(5) Uani 0.099(3) 1 d . . P A 2
H7AA H 0.187782 0.734558 0.409487 0.030 Uiso 0.099(3) 1 calc R U P A 2
H7AB H 0.144281 0.818737 0.432798 0.030 Uiso 0.099(3) 1 calc R U P A 2
C8 C 0.2363(2) 0.72654(14) 0.47958(6) 0.0320(5) Uani 1 1 d . . . . .
H8AA H 0.259892 0.770348 0.500579 0.038 Uiso 0.901(3) 1 calc R U P A 1
H8AB H 0.136607 0.727113 0.473705 0.038 Uiso 0.901(3) 1 calc R U P A 1
H8BC H 0.298489 0.764970 0.495513 0.038 Uiso 0.099(3) 1 calc R U P A 2
H8BD H 0.147032 0.734473 0.491783 0.038 Uiso 0.099(3) 1 calc R U P A 2
C9 C 0.2815(2) 0.64060(15) 0.49743(7) 0.0308(5) Uani 1 1 d . . . . .
H9A H 0.377(3) 0.6268(15) 0.4894(8) 0.039(6) Uiso 1 1 d . . . . .
H9B H 0.286(2) 0.6424(15) 0.5311(8) 0.037(6) Uiso 1 1 d . . . . .
C10 C 0.1854(2) 0.56857(14) 0.48201(6) 0.0278(5) Uani 1 1 d . . . . .
H10A H 0.099(2) 0.5681(15) 0.4989(8) 0.039(6) Uiso 1 1 d . . . . .
H10B H 0.146(2) 0.5822(14) 0.4527(7) 0.032(6) Uiso 1 1 d . . . . .
C11 C 0.2500(2) 0.48083(15) 0.48478(6) 0.0311(5) Uani 1 1 d . . . . .
H11A H 0.179(2) 0.4374(15) 0.4787(7) 0.030(6) Uiso 1 1 d . . . . .
H11B H 0.289(2) 0.4733(15) 0.5144(8) 0.037(6) Uiso 1 1 d . . . . .
C12 C 0.3642(2) 0.46445(15) 0.45350(6) 0.0276(4) Uani 1 1 d . . . . .
H12A H 0.445(2) 0.5016(14) 0.4609(7) 0.026(6) Uiso 1 1 d . . . . .
H12B H 0.394(2) 0.4033(17) 0.4556(8) 0.041(7) Uiso 1 1 d . . . . .
C13 C 0.3136(2) 0.48092(14) 0.40729(6) 0.0241(4) Uani 1 1 d . . . . .
H13A H 0.294(2) 0.5383(16) 0.4034(7) 0.033(6) Uiso 1 1 d . . . . .
H13B H 0.225(3) 0.4514(15) 0.4005(7) 0.037(6) Uiso 1 1 d . . . . .
C14 C 0.41283(19) 0.45555(12) 0.37386(6) 0.0208(4) Uani 1 1 d . . . . .
C15 C 0.4769(2) 0.44261(13) 0.28756(6) 0.0236(4) Uani 1 1 d . . . . .
H15A H 0.543(2) 0.4180(15) 0.3076(7) 0.033(6) Uiso 1 1 d . . . . .
H15B H 0.434(2) 0.4015(14) 0.2687(7) 0.025(5) Uiso 1 1 d . . . . .
C16 C 0.53782(19) 0.51602(13) 0.26386(6) 0.0208(4) Uani 1 1 d . . . . .
H16A H 0.567(2) 0.5587(14) 0.2837(7) 0.025(5) Uiso 1 1 d . . . . .
H16B H 0.616(2) 0.4966(15) 0.2508(7) 0.030(6) Uiso 1 1 d . . . . .
C17 C 0.43836(18) 0.55143(12) 0.22906(5) 0.0185(4) Uani 1 1 d . . . . .
C18 C 0.3921(2) 0.66015(14) 0.17386(6) 0.0239(4) Uani 1 1 d . . . . .
H18A H 0.299(2) 0.6318(13) 0.1724(6) 0.021(5) Uiso 1 1 d . . . . .
H18B H 0.380(2) 0.7241(17) 0.1803(8) 0.043(7) Uiso 1 1 d . . . . .
C19 C 0.46011(18) 0.64884(12) 0.13150(6) 0.0201(4) Uani 1 1 d . . . . .
C20 C 0.4479(2) 0.71184(13) 0.10033(6) 0.0244(4) Uani 1 1 d . . . . .
H20 H 0.401(2) 0.7627(16) 0.1064(7) 0.033(6) Uiso 1 1 d . . . . .
C21 C 0.5077(2) 0.70119(14) 0.06119(6) 0.0286(5) Uani 1 1 d . . . . .
H21 H 0.494(2) 0.7453(16) 0.0401(8) 0.037(6) Uiso 1 1 d . . . . .
C22 C 0.5801(2) 0.62865(14) 0.05292(6) 0.0284(5) Uani 1 1 d . . . . .
H22 H 0.624(2) 0.6223(15) 0.0265(7) 0.034(6) Uiso 1 1 d . . . . .
C23 C 0.5931(2) 0.56599(14) 0.08358(6) 0.0289(5) Uani 1 1 d . . . . .
H23 H 0.647(2) 0.5165(16) 0.0779(8) 0.039(7) Uiso 1 1 d . . . . .
C24 C 0.5334(2) 0.57566(13) 0.12287(6) 0.0262(4) Uani 1 1 d . . . . .
H24 H 0.545(2) 0.5323(15) 0.1448(7) 0.032(6) Uiso 1 1 d . . . . .
N1 N 0.46701(16) 0.75047(11) 0.27374(5) 0.0206(3) Uani 1 1 d . . . . .
H1 H 0.402(2) 0.7272(15) 0.2621(7) 0.025(6) Uiso 1 1 d . . . . .
N2 N 0.47547(15) 0.62530(10) 0.21046(5) 0.0194(3) Uani 1 1 d . . . . .
O1 O 0.69720(13) 0.77517(9) 0.27014(5) 0.0306(3) Uani 1 1 d . . . . .
O2 O 0.52570(14) 0.42431(9) 0.38146(4) 0.0297(3) Uani 1 1 d . . . . .
O3 O 0.33043(13) 0.51405(9) 0.21791(4) 0.0255(3) Uani 1 1 d . . . . .
S1 S 0.34078(5) 0.47749(3) 0.32115(2) 0.02414(12) Uani 1 1 d . . . . .
C25 C 0.95915(19) 0.89761(12) 0.25705(6) 0.0209(4) Uani 1 1 d . . . . .
H25A H 0.897(2) 0.8682(13) 0.2747(6) 0.020(5) Uiso 1 1 d . . . . .
H25B H 0.905(2) 0.9289(14) 0.2361(7) 0.028(6) Uiso 1 1 d . . . . .
C26 C 1.04421(18) 0.96078(12) 0.28470(6) 0.0186(4) Uani 1 1 d . . . . .
C27 C 1.0326(2) 1.08704(13) 0.32990(6) 0.0251(4) Uani 1 1 d . . . . .
H27A H 1.122(2) 1.0987(15) 0.3198(7) 0.032(6) Uiso 1 1 d . . . . .
H27B H 0.974(2) 1.1396(15) 0.3260(7) 0.032(6) Uiso 1 1 d . . . . .
C28 C 1.0427(2) 1.05900(14) 0.37664(7) 0.0263(4) Uani 1 1 d . . . . .
H28A H 1.095(2) 1.0066(16) 0.3790(7) 0.032(6) Uiso 1 1 d . . . . .
H28B H 1.098(2) 1.1023(15) 0.3933(7) 0.032(6) Uiso 1 1 d . . . . .
C29 C 0.9033(2) 1.04616(16) 0.39566(7) 0.0304(5) Uani 1 1 d . . . . .
H29A H 0.848(2) 1.0022(15) 0.3796(7) 0.033(6) Uiso 1 1 d . . . . .
H29B H 0.848(2) 1.0983(16) 0.3906(7) 0.032(6) Uiso 1 1 d . . . . .
C30 C 0.9152(2) 1.02398(17) 0.44350(7) 0.0332(5) Uani 1 1 d . . . . .
H30A H 0.950(2) 1.0734(15) 0.4575(7) 0.030(6) Uiso 1 1 d . . . . .
H30B H 0.988(2) 0.9801(14) 0.4493(6) 0.021(5) Uiso 1 1 d . . . . .
C31 C 0.7782(2) 0.99405(17) 0.46106(7) 0.0362(5) Uani 1 1 d . . . . .
H31A H 0.710(3) 1.0377(17) 0.4547(8) 0.048(7) Uiso 1 1 d . . . . .
H31B H 0.790(2) 0.9905(15) 0.4934(8) 0.033(6) Uiso 1 1 d . . . . .
C32 C 0.7289(2) 0.90756(16) 0.44393(7) 0.0354(5) Uani 1 1 d . . . . .
H32A H 0.712(2) 0.9093(15) 0.4130(8) 0.032(6) Uiso 1 1 d . . . . .
H32B H 0.638(3) 0.8951(16) 0.4554(8) 0.044(7) Uiso 1 1 d . . . . .
C33 C 0.8284(2) 0.83550(17) 0.45521(8) 0.0392(6) Uani 1 1 d . . . . .
H33A H 0.864(3) 0.8441(16) 0.4841(8) 0.042(7) Uiso 1 1 d . . . . .
H33B H 0.909(3) 0.8419(17) 0.4373(9) 0.054(8) Uiso 1 1 d . . . . .
C34 C 0.7692(3) 0.74577(17) 0.44933(8) 0.0406(6) Uani 1 1 d . . . . .
H34A H 0.850(3) 0.7009(18) 0.4542(8) 0.053(8) Uiso 1 1 d . . . . .
H34B H 0.691(3) 0.7409(18) 0.4696(9) 0.055(8) Uiso 1 1 d . . . . .
C35 C 0.7101(2) 0.72774(15) 0.40412(7) 0.0328(5) Uani 1 1 d . . . . .
H35A H 0.786(2) 0.7417(15) 0.3836(7) 0.036(6) Uiso 1 1 d . . . . .
H35B H 0.625(3) 0.7732(16) 0.3989(8) 0.044(7) Uiso 1 1 d . . . . .
C36 C 0.6647(2) 0.63581(14) 0.39757(8) 0.0353(5) Uani 1 1 d . . . . .
H36A H 0.608(2) 0.6186(16) 0.4229(8) 0.042(7) Uiso 1 1 d . . . . .
H36B H 0.598(3) 0.6324(16) 0.3673(8) 0.044(7) Uiso 1 1 d . . . . .
C37 C 0.7844(2) 0.57264(14) 0.39352(7) 0.0293(5) Uani 1 1 d . . . . .
H37A H 0.850(2) 0.5754(14) 0.4170(7) 0.029(6) Uiso 1 1 d . . . . .
H37B H 0.750(2) 0.5158(16) 0.3912(7) 0.034(6) Uiso 1 1 d . . . . .
C38 C 0.85472(19) 0.59010(12) 0.35248(7) 0.0245(4) Uani 1 1 d . . . . .
C39 C 1.0718(2) 0.64494(13) 0.30545(7) 0.0254(4) Uani 1 1 d . . . . .
H39A H 1.026(2) 0.6058(14) 0.2877(7) 0.021(5) Uiso 1 1 d . . . . .
H39B H 1.172(2) 0.6371(15) 0.3047(7) 0.035(6) Uiso 1 1 d . . . . .
C40 C 1.02409(18) 0.73379(12) 0.29380(6) 0.0192(4) Uani 1 1 d . . . . .
H40A H 1.052(2) 0.7716(14) 0.3164(7) 0.025(5) Uiso 1 1 d . . . . .
H40B H 0.925(2) 0.7363(13) 0.2895(6) 0.021(5) Uiso 1 1 d . . . . .
C41 C 1.08924(17) 0.76337(12) 0.25310(5) 0.0173(4) Uani 1 1 d . . . . .
C42 C 1.1081(2) 0.86662(14) 0.19661(6) 0.0270(4) Uani 1 1 d . . . . .
H42A H 1.110(2) 0.9290(16) 0.1971(7) 0.033(6) Uiso 1 1 d . . . . .
H42B H 1.202(3) 0.8489(16) 0.1968(8) 0.041(7) Uiso 1 1 d . . . . .
C43 C 1.0298(2) 0.83511(12) 0.15616(6) 0.0218(4) Uani 1 1 d . . . . .
C44 C 1.0928(2) 0.83760(14) 0.11696(7) 0.0311(5) Uani 1 1 d . . . . .
H44 H 1.186(2) 0.8575(15) 0.1176(7) 0.034(6) Uiso 1 1 d . . . . .
C45 C 1.0221(3) 0.80910(15) 0.07947(7) 0.0388(6) Uani 1 1 d . . . . .
H45 H 1.068(3) 0.8101(17) 0.0536(9) 0.052(8) Uiso 1 1 d . . . . .
C46 C 0.8888(3) 0.77850(14) 0.08047(7) 0.0349(5) Uani 1 1 d . . . . .
H46 H 0.841(2) 0.7575(16) 0.0547(8) 0.039(6) Uiso 1 1 d . . . . .
C47 C 0.8253(2) 0.77589(14) 0.11912(7) 0.0296(5) Uani 1 1 d . . . . .
H47 H 0.730(3) 0.7521(16) 0.1200(8) 0.040(7) Uiso 1 1 d . . . . .
C48 C 0.8953(2) 0.80358(13) 0.15654(6) 0.0232(4) Uani 1 1 d . . . . .
H48 H 0.851(2) 0.8012(14) 0.1834(7) 0.026(5) Uiso 1 1 d . . . . .
N3 N 0.97031(16) 1.02331(11) 0.30105(5) 0.0214(3) Uani 1 1 d . . . . .
H3 H 0.888(3) 1.0228(15) 0.2958(7) 0.032(6) Uiso 1 1 d . . . . .
N4 N 1.04699(15) 0.83797(10) 0.23600(5) 0.0200(3) Uani 1 1 d . . . . .
O4 O 1.17087(12) 0.95378(9) 0.29090(4) 0.0260(3) Uani 1 1 d . . . . .
O5 O 0.79657(15) 0.58700(11) 0.31726(5) 0.0420(4) Uani 1 1 d . . . . .
O6 O 1.17736(13) 0.71957(9) 0.23620(4) 0.0241(3) Uani 1 1 d . . . . .
S2 S 1.03164(5) 0.61731(4) 0.35987(2) 0.03051(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.96(2) . ?
C1 H1B 0.93(2) . ?
C1 C2 1.519(3) . ?
C1 N2 1.450(2) . ?
C2 N1 1.340(2) . ?
C2 O1 1.227(2) . ?
C3 H3A 1.00(2) . ?
C3 H3B 0.98(3) . ?
C3 C4 1.515(3) . ?
C3 N1 1.461(2) . ?
C4 H4A 0.98(2) . ?
C4 H4B 0.94(2) . ?
C4 C5 1.525(3) . ?
C5 H5AA 0.9700 . ?
C5 H5AB 0.9700 . ?
C5 H5BC 0.9700 . ?
C5 H5BD 0.9700 . ?
C5 C6 1.544(3) . ?
C5 C6A 1.651(19) . ?
C6 H6A 1.02(2) . ?
C6 H6B 0.99(3) . ?
C6 C7 1.526(3) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C7A 1.53(3) . ?
C7 H7A 1.05(3) . ?
C7 H7B 1.02(3) . ?
C7 C8 1.541(3) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8 1.66(2) . ?
C8 H8AA 0.9700 . ?
C8 H8AB 0.9700 . ?
C8 H8BC 0.9700 . ?
C8 H8BD 0.9700 . ?
C8 C9 1.521(3) . ?
C9 H9A 0.99(2) . ?
C9 H9B 1.05(2) . ?
C9 C10 1.528(3) . ?
C10 H10A 1.01(2) . ?
C10 H10B 0.99(2) . ?
C10 C11 1.520(3) . ?
C11 H11A 0.98(2) . ?
C11 H11B 0.98(2) . ?
C11 C12 1.534(3) . ?
C12 H12A 0.99(2) . ?
C12 H12B 1.01(3) . ?
C12 C13 1.516(3) . ?
C13 H13A 0.93(2) . ?
C13 H13B 0.98(2) . ?
C13 C14 1.509(3) . ?
C14 O2 1.208(2) . ?
C14 S1 1.7802(18) . ?
C15 H15A 0.95(2) . ?
C15 H15B 0.95(2) . ?
C15 C16 1.511(3) . ?
C15 S1 1.8114(19) . ?
C16 H16A 0.94(2) . ?
C16 H16B 0.93(2) . ?
C16 C17 1.514(3) . ?
C17 N2 1.359(2) . ?
C17 O3 1.230(2) . ?
C18 H18A 1.00(2) . ?
C18 H18B 1.04(3) . ?
C18 C19 1.517(2) . ?
C18 N2 1.465(2) . ?
C19 C20 1.390(3) . ?
C19 C24 1.389(3) . ?
C20 H20 0.95(2) . ?
C20 C21 1.388(3) . ?
C21 H21 0.96(2) . ?
C21 C22 1.374(3) . ?
C22 H22 0.95(2) . ?
C22 C23 1.376(3) . ?
C23 H23 0.96(3) . ?
C23 C24 1.390(3) . ?
C24 H24 0.97(2) . ?
N1 H1 0.80(2) . ?
C25 H25A 0.95(2) . ?
C25 H25B 0.95(2) . ?
C25 C26 1.527(3) . ?
C25 N4 1.449(2) . ?
C26 N3 1.336(2) . ?
C26 O4 1.232(2) . ?
C27 H27A 0.95(2) . ?
C27 H27B 1.01(2) . ?
C27 C28 1.519(3) . ?
C27 N3 1.456(3) . ?
C28 H28A 0.97(2) . ?
C28 H28B 0.99(2) . ?
C28 C29 1.515(3) . ?
C29 H29A 0.99(2) . ?
C29 H29B 0.99(2) . ?
C29 C30 1.528(3) . ?
C30 H30A 0.95(2) . ?
C30 H30B 1.00(2) . ?
C30 C31 1.534(3) . ?
C31 H31A 0.96(3) . ?
C31 H31B 1.01(2) . ?
C31 C32 1.532(3) . ?
C32 H32A 0.97(2) . ?
C32 H32B 0.99(3) . ?
C32 C33 1.518(4) . ?
C33 H33A 0.95(3) . ?
C33 H33B 0.99(3) . ?
C33 C34 1.535(3) . ?
C34 H34A 1.06(3) . ?
C34 H34B 1.02(3) . ?
C34 C35 1.516(3) . ?
C35 H35A 1.02(2) . ?
C35 H35B 1.10(3) . ?
C35 C36 1.527(3) . ?
C36 H36A 1.02(2) . ?
C36 H36B 1.11(2) . ?
C36 C37 1.537(3) . ?
C37 H37A 0.94(2) . ?
C37 H37B 0.96(3) . ?
C37 C38 1.506(3) . ?
C38 O5 1.205(2) . ?
C38 S2 1.7641(19) . ?
C39 H39A 0.92(2) . ?
C39 H39B 0.97(2) . ?
C39 C40 1.514(3) . ?
C39 S2 1.813(2) . ?
C40 H40A 0.95(2) . ?
C40 H40B 0.96(2) . ?
C40 C41 1.520(2) . ?
C41 N4 1.346(2) . ?
C41 O6 1.237(2) . ?
C42 H42A 0.98(2) . ?
C42 H42B 0.94(3) . ?
C42 C43 1.516(3) . ?
C42 N4 1.463(2) . ?
C43 C44 1.395(3) . ?
C43 C48 1.392(3) . ?
C44 H44 0.95(2) . ?
C44 C45 1.393(3) . ?
C45 H45 0.94(3) . ?
C45 C46 1.377(3) . ?
C46 H46 0.96(2) . ?
C46 C47 1.382(3) . ?
C47 H47 0.99(2) . ?
C47 C48 1.385(3) . ?
C48 H48 0.96(2) . ?
N3 H3 0.80(2) . ?

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
H1A C1 H1B 107.3(18) . . ?
C2 C1 H1A 106.0(13) . . ?
C2 C1 H1B 107.8(14) . . ?
N2 C1 H1A 112.1(13) . . ?
N2 C1 H1B 106.8(13) . . ?
N2 C1 C2 116.46(15) . . ?
N1 C2 C1 117.95(16) . . ?
O1 C2 C1 118.13(16) . . ?
O1 C2 N1 123.91(18) . . ?
H3A C3 H3B 110.8(19) . . ?
C4 C3 H3A 106.4(13) . . ?
C4 C3 H3B 112.0(14) . . ?
N1 C3 H3A 106.8(13) . . ?
N1 C3 H3B 108.3(14) . . ?
N1 C3 C4 112.54(16) . . ?
C3 C4 H4A 112.4(12) . . ?
C3 C4 H4B 109.9(14) . . ?
C3 C4 C5 111.70(16) . . ?
H4A C4 H4B 104.1(19) . . ?
C5 C4 H4A 109.7(12) . . ?
C5 C4 H4B 108.8(15) . . ?
C4 C5 H5AA 108.7 . . ?
C4 C5 H5AB 108.7 . . ?
C4 C5 H5BC 109.4 . . ?
C4 C5 H5BD 109.4 . . ?
C4 C5 C6 114.04(17) . . ?
C4 C5 C6A 111.3(7) . . ?
H5AA C5 H5AB 107.6 . . ?
H5BC C5 H5BD 108.0 . . ?
C6 C5 H5AA 108.7 . . ?
C6 C5 H5AB 108.7 . . ?
C6A C5 H5BC 109.4 . . ?
C6A C5 H5BD 109.4 . . ?
C5 C6 H6A 111.4(12) . . ?
C5 C6 H6B 108.5(14) . . ?
H6A C6 H6B 108.7(18) . . ?
C7 C6 C5 112.65(17) . . ?
C7 C6 H6A 109.0(13) . . ?
C7 C6 H6B 106.4(14) . . ?
C5 C6A H6AA 111.1 . . ?
C5 C6A H6AB 111.1 . . ?
H6AA C6A H6AB 109.1 . . ?
C7A C6A C5 103.4(14) . . ?
C7A C6A H6AA 111.1 . . ?
C7A C6A H6AB 111.1 . . ?
C6 C7 H7A 109.6(15) . . ?
C6 C7 H7B 109.1(14) . . ?
C6 C7 C8 113.53(18) . . ?
H7A C7 H7B 109(2) . . ?
C8 C7 H7A 107.1(14) . . ?
C8 C7 H7B 108.0(14) . . ?
C6A C7A H7AA 111.5 . . ?
C6A C7A H7AB 111.5 . . ?
C6A C7A C8 101.4(14) . . ?
H7AA C7A H7AB 109.3 . . ?
C8 C7A H7AA 111.5 . . ?
C8 C7A H7AB 111.5 . . ?
C7 C8 H8AA 109.8 . . ?
C7 C8 H8AB 109.8 . . ?
C7A C8 H8BC 102.4 . . ?
C7A C8 H8BD 102.4 . . ?
H8AA C8 H8AB 108.2 . . ?
H8BC C8 H8BD 104.9 . . ?
C9 C8 C7 109.49(18) . . ?
C9 C8 C7A 138.7(7) . . ?
C9 C8 H8AA 109.8 . . ?
C9 C8 H8AB 109.8 . . ?
C9 C8 H8BC 102.4 . . ?
C9 C8 H8BD 102.4 . . ?
C8 C9 H9A 110.8(14) . . ?
C8 C9 H9B 109.7(13) . . ?
C8 C9 C10 113.12(18) . . ?
H9A C9 H9B 105.6(18) . . ?
C10 C9 H9A 108.2(14) . . ?
C10 C9 H9B 109.1(13) . . ?
C9 C10 H10A 110.2(14) . . ?
C9 C10 H10B 108.9(13) . . ?
H10A C10 H10B 101.3(18) . . ?
C11 C10 C9 114.84(18) . . ?
C11 C10 H10A 108.2(14) . . ?
C11 C10 H10B 112.6(13) . . ?
C10 C11 H11A 110.1(13) . . ?
C10 C11 H11B 107.3(14) . . ?
C10 C11 C12 115.17(18) . . ?
H11A C11 H11B 108.8(19) . . ?
C12 C11 H11A 106.3(13) . . ?
C12 C11 H11B 109.1(13) . . ?
C11 C12 H12A 109.8(12) . . ?
C11 C12 H12B 109.4(14) . . ?
H12A C12 H12B 109.4(19) . . ?
C13 C12 C11 111.69(17) . . ?
C13 C12 H12A 108.9(12) . . ?
C13 C12 H12B 107.6(14) . . ?
C12 C13 H13A 110.1(14) . . ?
C12 C13 H13B 110.5(14) . . ?
H13A C13 H13B 105.5(19) . . ?
C14 C13 C12 115.24(16) . . ?
C14 C13 H13A 107.4(14) . . ?
C14 C13 H13B 107.6(14) . . ?
C13 C14 S1 110.75(13) . . ?
O2 C14 C13 125.10(17) . . ?
O2 C14 S1 124.15(15) . . ?
H15A C15 H15B 112.1(19) . . ?
C16 C15 H15A 111.6(14) . . ?
C16 C15 H15B 112.8(13) . . ?
C16 C15 S1 111.36(14) . . ?
S1 C15 H15A 103.2(14) . . ?
S1 C15 H15B 105.1(13) . . ?
C15 C16 H16A 109.7(13) . . ?
C15 C16 H16B 108.0(14) . . ?
C15 C16 C17 112.58(16) . . ?
H16A C16 H16B 107.5(18) . . ?
C17 C16 H16A 110.8(13) . . ?
C17 C16 H16B 108.0(13) . . ?
N2 C17 C16 116.74(15) . . ?
O3 C17 C16 121.19(17) . . ?
O3 C17 N2 122.06(17) . . ?
H18A C18 H18B 109.3(18) . . ?
C19 C18 H18A 109.8(11) . . ?
C19 C18 H18B 110.1(14) . . ?
N2 C18 H18A 108.6(12) . . ?
N2 C18 H18B 106.2(13) . . ?
N2 C18 C19 112.76(15) . . ?
C20 C19 C18 119.96(17) . . ?
C24 C19 C18 121.10(17) . . ?
C24 C19 C20 118.93(17) . . ?
C19 C20 H20 119.3(14) . . ?
C21 C20 C19 120.23(19) . . ?
C21 C20 H20 120.5(14) . . ?
C20 C21 H21 117.6(14) . . ?
C22 C21 C20 120.47(19) . . ?
C22 C21 H21 121.9(14) . . ?
C21 C22 H22 120.5(14) . . ?
C21 C22 C23 119.77(18) . . ?
C23 C22 H22 119.7(14) . . ?
C22 C23 H23 119.0(14) . . ?
C22 C23 C24 120.4(2) . . ?
C24 C23 H23 120.5(14) . . ?
C19 C24 C23 120.18(18) . . ?
C19 C24 H24 119.4(13) . . ?
C23 C24 H24 120.4(13) . . ?
C2 N1 C3 123.01(17) . . ?
C2 N1 H1 117.6(16) . . ?
C3 N1 H1 118.7(16) . . ?
C1 N2 C18 116.60(16) . . ?
C17 N2 C1 122.77(16) . . ?
C17 N2 C18 120.49(16) . . ?
C14 S1 C15 102.41(9) . . ?
H25A C25 H25B 108.0(17) . . ?
C26 C25 H25A 109.1(12) . . ?
C26 C25 H25B 107.8(13) . . ?
N4 C25 H25A 110.1(12) . . ?
N4 C25 H25B 110.0(13) . . ?
N4 C25 C26 111.70(15) . . ?
N3 C26 C25 114.57(15) . . ?
O4 C26 C25 121.82(17) . . ?
O4 C26 N3 123.61(17) . . ?
H27A C27 H27B 108.3(19) . . ?
C28 C27 H27A 111.2(13) . . ?
C28 C27 H27B 111.1(13) . . ?
N3 C27 H27A 106.3(14) . . ?
N3 C27 H27B 106.6(13) . . ?
N3 C27 C28 113.06(17) . . ?
C27 C28 H28A 109.1(13) . . ?
C27 C28 H28B 107.7(13) . . ?
H28A C28 H28B 106.9(18) . . ?
C29 C28 C27 113.79(17) . . ?
C29 C28 H28A 108.9(14) . . ?
C29 C28 H28B 110.3(13) . . ?
C28 C29 H29A 111.1(13) . . ?
C28 C29 H29B 108.0(13) . . ?
C28 C29 C30 113.11(17) . . ?
H29A C29 H29B 103.5(18) . . ?
C30 C29 H29A 109.9(13) . . ?
C30 C29 H29B 110.8(13) . . ?
C29 C30 H30A 105.4(14) . . ?
C29 C30 H30B 110.5(12) . . ?
C29 C30 C31 113.53(18) . . ?
H30A C30 H30B 105.0(17) . . ?
C31 C30 H30A 112.5(14) . . ?
C31 C30 H30B 109.5(12) . . ?
C30 C31 H31A 107.3(16) . . ?
C30 C31 H31B 109.0(13) . . ?
H31A C31 H31B 106(2) . . ?
C32 C31 C30 114.06(19) . . ?
C32 C31 H31A 111.9(16) . . ?
C32 C31 H31B 108.2(13) . . ?
C31 C32 H32A 110.7(14) . . ?
C31 C32 H32B 108.5(15) . . ?
H32A C32 H32B 105.2(19) . . ?
C33 C32 C31 114.03(19) . . ?
C33 C32 H32A 108.7(14) . . ?
C33 C32 H32B 109.4(15) . . ?
C32 C33 H33A 107.7(15) . . ?
C32 C33 H33B 107.4(16) . . ?
C32 C33 C34 115.97(19) . . ?
H33A C33 H33B 105(2) . . ?
C34 C33 H33A 110.9(15) . . ?
C34 C33 H33B 109.1(16) . . ?
C33 C34 H34A 109.6(15) . . ?
C33 C34 H34B 106.3(16) . . ?
H34A C34 H34B 115(2) . . ?
C35 C34 C33 113.7(2) . . ?
C35 C34 H34A 104.1(14) . . ?
C35 C34 H34B 107.9(15) . . ?
C34 C35 H35A 107.3(13) . . ?
C34 C35 H35B 104.8(13) . . ?
C34 C35 C36 113.1(2) . . ?
H35A C35 H35B 108.7(18) . . ?
C36 C35 H35A 109.4(13) . . ?
C36 C35 H35B 113.3(13) . . ?
C35 C36 H36A 108.2(14) . . ?
C35 C36 H36B 107.9(13) . . ?
C35 C36 C37 114.60(19) . . ?
H36A C36 H36B 109.2(18) . . ?
C37 C36 H36A 109.4(14) . . ?
C37 C36 H36B 107.4(13) . . ?
C36 C37 H37A 112.5(14) . . ?
C36 C37 H37B 110.8(14) . . ?
H37A C37 H37B 108.5(19) . . ?
C38 C37 C36 109.17(18) . . ?
C38 C37 H37A 109.6(13) . . ?
C38 C37 H37B 106.2(14) . . ?
C37 C38 S2 114.45(15) . . ?
O5 C38 C37 123.77(18) . . ?
O5 C38 S2 121.78(16) . . ?
H39A C39 H39B 109.8(19) . . ?
C40 C39 H39A 110.4(13) . . ?
C40 C39 H39B 113.6(14) . . ?
C40 C39 S2 111.62(14) . . ?
S2 C39 H39A 106.2(13) . . ?
S2 C39 H39B 104.8(13) . . ?
C39 C40 H40A 109.7(13) . . ?
C39 C40 H40B 111.0(13) . . ?
C39 C40 C41 110.46(15) . . ?
H40A C40 H40B 108.2(17) . . ?
C41 C40 H40A 108.2(13) . . ?
C41 C40 H40B 109.2(12) . . ?
N4 C41 C40 117.90(15) . . ?
O6 C41 C40 120.69(17) . . ?
O6 C41 N4 121.40(16) . . ?
H42A C42 H42B 106(2) . . ?
C43 C42 H42A 110.3(13) . . ?
C43 C42 H42B 109.8(15) . . ?
N4 C42 H42A 107.7(13) . . ?
N4 C42 H42B 109.6(15) . . ?
N4 C42 C43 112.91(16) . . ?
C44 C43 C42 119.75(18) . . ?
C48 C43 C42 122.15(17) . . ?
C48 C43 C44 118.10(19) . . ?
C43 C44 H44 116.8(14) . . ?
C45 C44 C43 120.5(2) . . ?
C45 C44 H44 122.7(14) . . ?
C44 C45 H45 118.7(16) . . ?
C46 C45 C44 120.6(2) . . ?
C46 C45 H45 120.7(16) . . ?
C45 C46 H46 120.7(14) . . ?
C45 C46 C47 119.5(2) . . ?
C47 C46 H46 119.9(14) . . ?
C46 C47 H47 119.5(14) . . ?
C46 C47 C48 120.2(2) . . ?
C48 C47 H47 120.2(14) . . ?
C43 C48 H48 118.9(13) . . ?
C47 C48 C43 121.16(18) . . ?
C47 C48 H48 119.9(13) . . ?
C26 N3 C27 122.36(16) . . ?
C26 N3 H3 117.4(18) . . ?
C27 N3 H3 120.1(17) . . ?
C25 N4 C42 116.93(16) . . ?
C41 N4 C25 124.17(15) . . ?
C41 N4 C42 118.33(16) . . ?
C38 S2 C39 101.17(10) . . ?

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
C1 C2 N1 C3 -176.81(17) . . . . ?
C2 C1 N2 C17 -91.1(2) . . . . ?
C2 C1 N2 C18 93.1(2) . . . . ?
C3 C4 C5 C6 170.00(17) . . . . ?
C3 C4 C5 C6A -147.1(8) . . . . ?
C4 C3 N1 C2 -127.45(19) . . . . ?
C4 C5 C6 C7 57.3(2) . . . . ?
C4 C5 C6A C7A -83.5(13) . . . . ?
C5 C6 C7 C8 167.75(18) . . . . ?
C5 C6A C7A C8 173.2(10) . . . . ?
C6 C7 C8 C9 170.31(18) . . . . ?
C6A C7A C8 C9 -88.8(15) . . . . ?
C7 C8 C9 C10 -92.5(2) . . . . ?
C7A C8 C9 C10 -62.4(11) . . . . ?
C8 C9 C10 C11 158.65(17) . . . . ?
C9 C10 C11 C12 -68.6(2) . . . . ?
C10 C11 C12 C13 -55.5(3) . . . . ?
C11 C12 C13 C14 -172.35(19) . . . . ?
C12 C13 C14 O2 -0.1(3) . . . . ?
C12 C13 C14 S1 179.61(15) . . . . ?
C13 C14 S1 C15 179.78(14) . . . . ?
C15 C16 C17 N2 170.30(16) . . . . ?
C15 C16 C17 O3 -10.8(2) . . . . ?
C16 C15 S1 C14 -114.60(15) . . . . ?
C16 C17 N2 C1 -1.2(2) . . . . ?
C16 C17 N2 C18 174.34(16) . . . . ?
C18 C19 C20 C21 -178.81(18) . . . . ?
C18 C19 C24 C23 178.99(19) . . . . ?
C19 C18 N2 C1 70.4(2) . . . . ?
C19 C18 N2 C17 -105.39(19) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C20 C19 C24 C23 -0.1(3) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C23 C24 C19 0.0(3) . . . . ?
C24 C19 C20 C21 0.3(3) . . . . ?
N1 C3 C4 C5 179.96(16) . . . . ?
N2 C1 C2 N1 -1.9(3) . . . . ?
N2 C1 C2 O1 179.29(17) . . . . ?
N2 C18 C19 C20 -143.22(18) . . . . ?
N2 C18 C19 C24 37.7(3) . . . . ?
O1 C2 N1 C3 1.9(3) . . . . ?
O2 C14 S1 C15 -0.5(2) . . . . ?
O3 C17 N2 C1 179.87(16) . . . . ?
O3 C17 N2 C18 -4.6(3) . . . . ?
S1 C15 C16 C17 -70.25(19) . . . . ?
C25 C26 N3 C27 176.91(17) . . . . ?
C26 C25 N4 C41 90.0(2) . . . . ?
C26 C25 N4 C42 -81.2(2) . . . . ?
C27 C28 C29 C30 -175.99(19) . . . . ?
C28 C27 N3 C26 -85.1(2) . . . . ?
C28 C29 C30 C31 -168.8(2) . . . . ?
C29 C30 C31 C32 68.8(3) . . . . ?
C30 C31 C32 C33 61.3(3) . . . . ?
C31 C32 C33 C34 164.8(2) . . . . ?
C32 C33 C34 C35 56.8(3) . . . . ?
C33 C34 C35 C36 174.3(2) . . . . ?
C34 C35 C36 C37 -75.4(3) . . . . ?
C35 C36 C37 C38 -66.9(3) . . . . ?
C36 C37 C38 O5 -59.8(3) . . . . ?
C36 C37 C38 S2 119.44(17) . . . . ?
C37 C38 S2 C39 -173.61(15) . . . . ?
C39 C40 C41 N4 173.65(16) . . . . ?
C39 C40 C41 O6 -5.7(2) . . . . ?
C40 C39 S2 C38 80.13(16) . . . . ?
C40 C41 N4 C25 9.5(2) . . . . ?
C40 C41 N4 C42 -179.44(15) . . . . ?
C42 C43 C44 C45 -179.8(2) . . . . ?
C42 C43 C48 C47 179.36(19) . . . . ?
C43 C42 N4 C25 -99.5(2) . . . . ?
C43 C42 N4 C41 88.8(2) . . . . ?
C43 C44 C45 C46 0.4(3) . . . . ?
C44 C43 C48 C47 -0.4(3) . . . . ?
C44 C45 C46 C47 -0.2(4) . . . . ?
C45 C46 C47 C48 -0.2(3) . . . . ?
C46 C47 C48 C43 0.5(3) . . . . ?
C48 C43 C44 C45 0.0(3) . . . . ?
N3 C27 C28 C29 -65.1(2) . . . . ?
N4 C25 C26 N3 172.74(16) . . . . ?
N4 C25 C26 O4 -7.0(3) . . . . ?
N4 C42 C43 C44 -163.32(18) . . . . ?
N4 C42 C43 C48 16.9(3) . . . . ?
O4 C26 N3 C27 -3.4(3) . . . . ?
O5 C38 S2 C39 5.6(2) . . . . ?
O6 C41 N4 C25 -171.14(16) . . . . ?
O6 C41 N4 C42 -0.1(2) . . . . ?
S2 C39 C40 C41 165.98(13) . . . . ?

_olex2_date_sample_data_collection 2020-09-10
_olex2_date_sample_submission    2020-08-28
_olex2_exptl_crystal_mounting_method 'oil on 200 micrometre micromount'
_olex2_submission_original_sample_id KP208_A
_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 2.799
_oxdiff_exptl_absorpt_empirical_full_min 0.666
####################################################################### 
# 
# 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_wpu1906_twin1_hklf4
_audit_block_doi                 10.5517/ccdc.csd.cc26h4nj
_database_code_depnum_ccdc_archive 'CCDC 2040347'
loop_
_audit_author_name
_audit_author_address
'Dr Adrian Whitwood'
;University of York
United Kingdom
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_audit_creation_date             2019-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1-thia-5-azacycloheptadecane-4,17-dione
_chemical_formula_moiety         'C15 H27 N O2 S'
_chemical_formula_sum            'C15 H27 N O2 S'
_chemical_formula_weight         285.43
_chemical_melting_point          361
_chemical_oxdiff_formula         'C15 H27 N1 O2 S1'
_chemical_oxdiff_usercomment     'Kleo Palate KP195_F'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.1158(2)
_cell_length_b                   9.9322(3)
_cell_length_c                   34.9595(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.940(2)
_cell_angle_gamma                90
_cell_volume                     3161.06(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4859
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      70.8520
_cell_measurement_theta_min      5.5780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.801
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0185
0 0 1 0.0131
1 0 0 0.0418
-1 0 0 0.0487
-1 -2 0 0.0696
0 -1 -1 0.0824
0 1 -2 0.0612

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane, DCM'
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.032
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 0.0001 -0.9998 -0.0261 0.0173 0.0311
0.0001 -0.0001 0.9998 0.0261 -0.0173 -0.0311
0.9998 0.0007 -0.3927 0.0789 -0.0827 0.1247
-0.9998 -0.0007 0.3927 -0.0789 0.0827 -0.1247
-1.0006 -2.0016 0.3996 0.1182 0.3203 -0.0924
-0.0004 -1.0003 -0.9964 0.0725 0.1361 0.0472
0.0003 1.0006 -2.0031 -0.1507 -0.0841 0.0460

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            6764
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.123
_diffrn_reflns_theta_max         67.123
_diffrn_reflns_theta_min         4.629
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  33.00   1.00    2.50    --    0.00  57.00-150.00   36
  2  ω     26.00  67.00   1.00    2.50    --    0.00  19.00-120.00   41
  3  ω    -36.00  -8.00   1.00    2.50    --    0.00  19.00-120.00   28
  4  ω     31.00 104.00   1.00   10.00    --   54.00-125.00 120.00   73
  5  ω    -15.00  30.00   1.00   10.00    --   54.00 -57.00-150.00   45
  6  ω     23.00  65.00   1.00   10.00    --   54.00-125.00 -30.00   42
  7  ω     39.00 123.00   1.00   10.00    --   54.00  57.00   0.00   84
  8  ω     50.00 104.00   1.00   10.00    --   54.00  57.00 150.00   54
  9  ω    143.00 172.00   1.00   15.00    --  108.00 111.00  60.00   29
 10  ω    102.00 161.00   1.00   15.00    --  108.00  63.00-180.00   59
 11  ω    101.00 137.00   1.00   15.00    --  108.00 111.00  60.00   36
 12  ω     42.00 108.00   1.00   15.00    --  108.00-111.00-180.00   66
 13  ω     38.00  65.00   1.00   15.00    --  108.00-111.00 -90.00   27
 14  ω     84.00 111.00   1.00   15.00    --  108.00-111.00 -90.00   27
 15  ω     71.00 117.00   1.00   15.00    --  108.00 -63.00 120.00   46
 16  ω     78.00 175.00   1.00   15.00    --  108.00  77.00 -60.00   97
 17  ω     39.00 104.00   1.00   15.00    --  108.00-111.00  30.00   65
 18  ω     40.00 134.00   1.00   15.00    --  108.00 -37.00 -30.00   94
 19  ω    -50.00 -25.00   1.00    2.50    --    0.00 -37.00 -30.00   25
 20  ω     60.00  87.00   1.00   10.00    --   54.00  57.00 -60.00   27
 21  ω    100.00 130.00   1.00   15.00    --  108.00 -63.00   0.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0892375000
_diffrn_orient_matrix_UB_12      -0.0984773000
_diffrn_orient_matrix_UB_13      0.0260552000
_diffrn_orient_matrix_UB_21      -0.0894178000
_diffrn_orient_matrix_UB_22      -0.1187740000
_diffrn_orient_matrix_UB_23      -0.0173562000
_diffrn_orient_matrix_UB_31      0.1125390000
_diffrn_orient_matrix_UB_32      -0.0162931000
_diffrn_orient_matrix_UB_33      -0.0310856000
_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                6168
_reflns_number_total             6764
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6764
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.235
_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)+(0.0089P)²+5.9058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1172
_refine_special_details          
;
Non-merohedral twin modelled with two components 
refined ration of 0.6144(11):0.3856(11).
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6144(11)
 0.3856(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
  C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B),
 C30(H30A,H30B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
C1 C 0.6621(5) 0.4016(4) 0.46291(10) 0.0244(9) Uani 1 1 d . . . . .
C2 C 0.8046(4) 0.4714(4) 0.45482(11) 0.0278(9) Uani 1 1 d . . . . .
H2A H 0.849998 0.504946 0.478651 0.033 Uiso 1 1 calc R . . . .
H2B H 0.783921 0.547983 0.438170 0.033 Uiso 1 1 calc R . . . .
C3 C 0.9112(4) 0.3772(5) 0.43591(11) 0.0292(9) Uani 1 1 d . . . . .
H3A H 0.935849 0.303813 0.453389 0.035 Uiso 1 1 calc R . . . .
H3B H 1.000995 0.426115 0.431662 0.035 Uiso 1 1 calc R . . . .
C4 C 0.8520(4) 0.3180(4) 0.39769(10) 0.0237(8) Uani 1 1 d . . . . .
H4A H 0.924811 0.256667 0.388298 0.028 Uiso 1 1 calc R . . . .
H4B H 0.764506 0.265938 0.402146 0.028 Uiso 1 1 calc R . . . .
C5 C 0.8144(4) 0.4229(4) 0.36666(10) 0.0255(9) Uani 1 1 d . . . . .
H5A H 0.902301 0.473274 0.361445 0.031 Uiso 1 1 calc R . . . .
H5B H 0.743176 0.485730 0.376094 0.031 Uiso 1 1 calc R . . . .
C6 C 0.7517(4) 0.3596(4) 0.32930(11) 0.0281(9) Uani 1 1 d . . . . .
H6A H 0.831894 0.324202 0.315123 0.034 Uiso 1 1 calc R . . . .
H6B H 0.688643 0.284724 0.335409 0.034 Uiso 1 1 calc R . . . .
C7 C 0.6642(4) 0.4589(4) 0.30410(10) 0.0273(9) Uani 1 1 d . . . . .
H7A H 0.727687 0.533602 0.298146 0.033 Uiso 1 1 calc R . . . .
H7B H 0.584761 0.494612 0.318519 0.033 Uiso 1 1 calc R . . . .
C8 C 0.5994(4) 0.4001(4) 0.26676(10) 0.0263(9) Uani 1 1 d . . . . .
H8A H 0.679218 0.378545 0.250494 0.032 Uiso 1 1 calc R . . . .
H8B H 0.539430 0.468437 0.253749 0.032 Uiso 1 1 calc R . . . .
C9 C 0.5058(4) 0.2737(4) 0.27124(10) 0.0224(8) Uani 1 1 d . . . . .
H9A H 0.462318 0.248482 0.246365 0.027 Uiso 1 1 calc R . . . .
H9B H 0.568852 0.200425 0.280239 0.027 Uiso 1 1 calc R . . . .
C10 C 0.3833(4) 0.2924(4) 0.29910(10) 0.0231(8) Uani 1 1 d . . . . .
H10A H 0.427722 0.304786 0.324667 0.028 Uiso 1 1 calc R . . . .
H10B H 0.329829 0.374032 0.292260 0.028 Uiso 1 1 calc R . . . .
C11 C 0.2745(4) 0.1763(4) 0.30002(10) 0.0214(8) Uani 1 1 d . . . . .
H11A H 0.327265 0.093655 0.306178 0.026 Uiso 1 1 calc R . . . .
H11B H 0.226134 0.165729 0.274825 0.026 Uiso 1 1 calc R . . . .
C12 C 0.1586(4) 0.1991(4) 0.32937(10) 0.0228(8) Uani 1 1 d . . . . .
H12A H 0.116733 0.288287 0.325802 0.027 Uiso 1 1 calc R . . . .
H12B H 0.080221 0.133897 0.325244 0.027 Uiso 1 1 calc R . . . .
C13 C 0.2521(4) 0.2904(4) 0.39168(10) 0.0184(8) Uani 1 1 d . . . . .
C14 C 0.3159(5) 0.2527(4) 0.43125(10) 0.0235(9) Uani 1 1 d . . . . .
H14A H 0.244045 0.200032 0.444279 0.028 Uiso 1 1 calc R . . . .
H14B H 0.401745 0.196475 0.428470 0.028 Uiso 1 1 calc R . . . .
C15 C 0.3591(4) 0.3729(4) 0.45569(10) 0.0239(9) Uani 1 1 d . . . . .
H15A H 0.388187 0.341689 0.481261 0.029 Uiso 1 1 calc R . . . .
H15B H 0.273819 0.430326 0.457731 0.029 Uiso 1 1 calc R . . . .
N1 N 0.2209(4) 0.1865(3) 0.36854(9) 0.0209(7) Uani 1 1 d . . . . .
H1 H 0.230(4) 0.111(4) 0.3760(11) 0.018(11) Uiso 1 1 d . . . . .
O1 O 0.6537(3) 0.3054(3) 0.48427(8) 0.0355(7) Uani 1 1 d . . . . .
O2 O 0.2285(3) 0.4088(3) 0.38232(7) 0.0255(6) Uani 1 1 d . . . . .
S1 S 0.50758(11) 0.47253(11) 0.43775(3) 0.0259(2) Uani 1 1 d . . . . .
C16 C 0.8270(4) 0.8857(4) 0.46846(10) 0.0222(8) Uani 1 1 d . . . . .
C17 C 0.6785(4) 0.9534(4) 0.46456(11) 0.0260(9) Uani 1 1 d . . . . .
H17A H 0.688423 1.039522 0.451857 0.031 Uiso 1 1 calc R . . . .
H17B H 0.643519 0.970326 0.489861 0.031 Uiso 1 1 calc R . . . .
C18 C 0.5661(4) 0.8676(4) 0.44178(10) 0.0244(9) Uani 1 1 d . . . . .
H18A H 0.471776 0.912936 0.441242 0.029 Uiso 1 1 calc R . . . .
H18B H 0.555396 0.782401 0.454904 0.029 Uiso 1 1 calc R . . . .
C19 C 0.6065(4) 0.8397(4) 0.40064(10) 0.0213(8) Uani 1 1 d . . . . .
H19A H 0.704798 0.802238 0.400974 0.026 Uiso 1 1 calc R . . . .
H19B H 0.539431 0.772947 0.389486 0.026 Uiso 1 1 calc R . . . .
C20 C 0.6007(4) 0.9651(4) 0.37556(10) 0.0273(9) Uani 1 1 d . . . . .
H20A H 0.663513 1.033430 0.387597 0.033 Uiso 1 1 calc R . . . .
H20B H 0.501078 0.999633 0.374279 0.033 Uiso 1 1 calc R . . . .
C21 C 0.6483(4) 0.9419(4) 0.33482(10) 0.0265(9) Uani 1 1 d . . . . .
H21A H 0.588550 0.870617 0.323190 0.032 Uiso 1 1 calc R . . . .
H21B H 0.629250 1.023207 0.320014 0.032 Uiso 1 1 calc R . . . .
C22 C 0.8086(4) 0.9046(4) 0.33233(10) 0.0256(9) Uani 1 1 d . . . . .
H22A H 0.825294 0.817381 0.344255 0.031 Uiso 1 1 calc R . . . .
H22B H 0.868357 0.970003 0.346629 0.031 Uiso 1 1 calc R . . . .
C23 C 0.8577(4) 0.8990(4) 0.29134(10) 0.0263(9) Uani 1 1 d . . . . .
H23A H 0.850891 0.988750 0.280442 0.032 Uiso 1 1 calc R . . . .
H23B H 0.790528 0.841610 0.276392 0.032 Uiso 1 1 calc R . . . .
C24 C 1.0136(4) 0.8469(4) 0.28758(11) 0.0257(9) Uani 1 1 d . . . . .
H24A H 1.080191 0.898326 0.304465 0.031 Uiso 1 1 calc R . . . .
H24B H 1.041974 0.861247 0.261528 0.031 Uiso 1 1 calc R . . . .
C25 C 1.0297(4) 0.6974(4) 0.29736(11) 0.0235(8) Uani 1 1 d . . . . .
H25A H 0.988338 0.681751 0.321990 0.028 Uiso 1 1 calc R . . . .
H25B H 0.972077 0.645906 0.278402 0.028 Uiso 1 1 calc R . . . .
C26 C 1.1855(4) 0.6443(4) 0.29902(10) 0.0256(9) Uani 1 1 d . . . . .
H26A H 1.226805 0.659399 0.274361 0.031 Uiso 1 1 calc R . . . .
H26B H 1.182771 0.547865 0.303245 0.031 Uiso 1 1 calc R . . . .
C27 C 1.2870(4) 0.7076(4) 0.32999(10) 0.0252(9) Uani 1 1 d . . . . .
H27A H 1.383924 0.667962 0.328990 0.030 Uiso 1 1 calc R . . . .
H27B H 1.295777 0.803245 0.324960 0.030 Uiso 1 1 calc R . . . .
C28 C 1.2024(4) 0.7890(4) 0.39154(10) 0.0193(8) Uani 1 1 d . . . . .
C29 C 1.1481(5) 0.7464(4) 0.43029(10) 0.0237(9) Uani 1 1 d . . . . .
H29A H 1.057257 0.696378 0.426167 0.028 Uiso 1 1 calc R . . . .
H29B H 1.219982 0.686516 0.442652 0.028 Uiso 1 1 calc R . . . .
C30 C 1.1216(4) 0.8642(4) 0.45690(10) 0.0237(9) Uani 1 1 d . . . . .
H30A H 1.208547 0.920637 0.458183 0.028 Uiso 1 1 calc R . . . .
H30B H 1.108758 0.829240 0.482423 0.028 Uiso 1 1 calc R . . . .
N2 N 1.2337(4) 0.6886(3) 0.36810(9) 0.0229(7) Uani 1 1 d . . . . .
H2 H 1.224(5) 0.604(5) 0.3755(11) 0.024(11) Uiso 1 1 d . . . . .
O3 O 0.8485(3) 0.7843(3) 0.48673(7) 0.0303(7) Uani 1 1 d . . . . .
O4 O 1.2172(3) 0.9093(3) 0.38330(8) 0.0285(6) Uani 1 1 d . . . . .
S2 S 0.96463(10) 0.96746(10) 0.44306(3) 0.0232(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.512(6) . ?
C1 O1 1.217(5) . ?
C1 S1 1.768(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.524(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.532(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.531(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.534(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.521(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.522(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.531(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.530(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.523(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.527(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 N1 1.460(5) . ?
C13 C14 1.520(5) . ?
C13 N1 1.333(5) . ?
C13 O2 1.236(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.509(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 S1 1.814(4) . ?
N1 H1 0.80(4) . ?
C16 C17 1.511(6) . ?
C16 O3 1.203(5) . ?
C16 S2 1.771(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.525(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.528(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.522(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.528(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.514(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.524(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.524(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.529(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.513(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.523(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 N2 1.453(5) . ?
C28 C29 1.526(5) . ?
C28 N2 1.331(5) . ?
C28 O4 1.237(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.522(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 S2 1.807(4) . ?
N2 H2 0.89(4) . ?

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
C2 C1 S1 113.2(3) . . ?
O1 C1 C2 123.8(4) . . ?
O1 C1 S1 123.0(3) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 C3 111.9(4) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C2 C3 C4 114.2(3) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114.4(3) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C4 C5 C6 112.6(3) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 112.9(3) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C6 C7 C8 114.6(3) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
C7 C8 C9 114.9(3) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.3(3) . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 C9 114.8(3) . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C10 C11 C12 112.1(3) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N1 C12 C11 111.6(3) . . ?
N1 C12 H12A 109.3 . . ?
N1 C12 H12B 109.3 . . ?
N1 C13 C14 114.9(3) . . ?
O2 C13 C14 121.9(3) . . ?
O2 C13 N1 123.1(3) . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.4(3) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C14 C15 S1 114.4(3) . . ?
H15A C15 H15B 107.6 . . ?
S1 C15 H15A 108.7 . . ?
S1 C15 H15B 108.7 . . ?
C12 N1 H1 114(3) . . ?
C13 N1 C12 124.3(3) . . ?
C13 N1 H1 121(3) . . ?
C1 S1 C15 101.53(19) . . ?
C17 C16 S2 113.9(3) . . ?
O3 C16 C17 122.8(4) . . ?
O3 C16 S2 123.3(3) . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C16 C17 C18 111.9(3) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C17 C18 C19 113.9(3) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 113.0(3) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C19 C20 C21 114.3(3) . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 C20 114.3(3) . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C21 C22 C23 113.2(3) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C22 C23 C24 114.4(3) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C23 C24 C25 112.9(3) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C24 C25 H25A 108.5 . . ?
C24 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 C24 115.2(3) . . ?
C26 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
C25 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
C25 C26 C27 114.7(3) . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
N2 C27 C26 112.3(3) . . ?
N2 C27 H27A 109.2 . . ?
N2 C27 H27B 109.2 . . ?
N2 C28 C29 115.3(3) . . ?
O4 C28 C29 121.3(3) . . ?
O4 C28 N2 123.4(3) . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C28 113.5(3) . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C29 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
C29 C30 S2 114.9(3) . . ?
H30A C30 H30B 107.5 . . ?
S2 C30 H30A 108.5 . . ?
S2 C30 H30B 108.5 . . ?
C27 N2 H2 116(3) . . ?
C28 N2 C27 124.0(3) . . ?
C28 N2 H2 120(3) . . ?
C16 S2 C30 100.20(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O4 0.80(4) 2.02(4) 2.802(4) 166(4) 1_445 yes
N2 H2 O2 0.89(4) 1.95(4) 2.824(4) 168(4) 1_655 yes

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
C1 C2 C3 C4 59.2(5) . . . . ?
C2 C1 S1 C15 -177.1(3) . . . . ?
C2 C3 C4 C5 60.8(5) . . . . ?
C3 C4 C5 C6 -178.4(3) . . . . ?
C4 C5 C6 C7 159.1(3) . . . . ?
C5 C6 C7 C8 -179.8(3) . . . . ?
C6 C7 C8 C9 53.7(4) . . . . ?
C7 C8 C9 C10 53.5(4) . . . . ?
C8 C9 C10 C11 171.6(3) . . . . ?
C9 C10 C11 C12 178.0(3) . . . . ?
C10 C11 C12 N1 -71.3(4) . . . . ?
C11 C12 N1 C13 103.7(4) . . . . ?
C13 C14 C15 S1 -64.8(4) . . . . ?
C14 C13 N1 C12 179.9(3) . . . . ?
C14 C15 S1 C1 -94.0(3) . . . . ?
N1 C13 C14 C15 176.2(3) . . . . ?
O1 C1 C2 C3 62.1(5) . . . . ?
O1 C1 S1 C15 3.5(4) . . . . ?
O2 C13 C14 C15 -5.3(5) . . . . ?
O2 C13 N1 C12 1.4(6) . . . . ?
S1 C1 C2 C3 -117.3(3) . . . . ?
C16 C17 C18 C19 -61.5(4) . . . . ?
C17 C16 S2 C30 177.0(3) . . . . ?
C17 C18 C19 C20 -68.2(5) . . . . ?
C18 C19 C20 C21 176.9(3) . . . . ?
C19 C20 C21 C22 -65.8(5) . . . . ?
C20 C21 C22 C23 -172.9(4) . . . . ?
C21 C22 C23 C24 -173.6(3) . . . . ?
C22 C23 C24 C25 68.5(5) . . . . ?
C23 C24 C25 C26 -172.6(3) . . . . ?
C24 C25 C26 C27 63.1(4) . . . . ?
C25 C26 C27 N2 58.9(4) . . . . ?
C26 C27 N2 C28 -120.8(4) . . . . ?
C28 C29 C30 S2 70.7(4) . . . . ?
C29 C28 N2 C27 -179.9(4) . . . . ?
C29 C30 S2 C16 91.2(3) . . . . ?
N2 C28 C29 C30 176.9(3) . . . . ?
O3 C16 C17 C18 -67.0(5) . . . . ?
O3 C16 S2 C30 -4.1(4) . . . . ?
O4 C28 C29 C30 -2.2(6) . . . . ?
O4 C28 N2 C27 -0.9(6) . . . . ?
S2 C16 C17 C18 112.0(3) . . . . ?

_olex2_date_sample_submission    2019-09-04
_olex2_exptl_crystal_mounting_method 'oil on 200 micrometre micromount'
_olex2_submission_original_sample_id KP195_F
_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 2.199
_oxdiff_exptl_absorpt_empirical_full_min 0.799
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6144(11) 1577 11596 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3856(11) 1585 11596 nmt 1.0002 0.0001 0.0001 -0.0001 -1.0000 -0.0000
-0.3933 -0.0000 -1.0002

_twin_special_details            
;
Component 2 rotated by -179.9938° 
 around [0.98 -0.00 -0.19] (reciprocal) or [1.00 0.00 0.00] (direct)
;
####################################################################### 
# 
# 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_wpu1902
_audit_block_doi                 10.5517/ccdc.csd.cc22h5yq
_database_code_depnum_ccdc_archive 'CCDC 1921223'
loop_
_audit_author_name
_audit_author_address
'Dr Adrian Whitwood'
;University of York
United Kingdom
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_audit_creation_date             2019-05-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        1-thia-5-azacyclododecane-4,12-dione
_chemical_formula_moiety         'C10 H17 N O2 S'
_chemical_formula_sum            'C10 H17 N O2 S'
_chemical_formula_weight         215.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H17 N O2 S'
_chemical_oxdiff_usercomment     'Kleopas Palate KP151-B'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   8.03030(10)
_cell_length_b                   9.6259(2)
_cell_length_c                   27.8070(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2149.45(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3734
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      70.7430
_cell_measurement_theta_min      6.3530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.479
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 2 0.0813
5 0 -2 0.0659
0 1 0 0.1699
0 -1 0 0.1734
0 0 -1 0.0277
0 0 1 0.0259
-2 0 -5 0.0840

_exptl_crystal_recrystallization_method hexane/DCM
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.054
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.0032 -0.0026 2.0055 -0.0304 -0.1507 0.9539
5.0032 0.0026 -2.0055 0.0304 0.1507 -0.9539
-0.0005 1.0002 0.0011 0.0003 -0.1581 -0.0250
0.0005 -1.0002 -0.0011 -0.0003 0.1581 0.0250
-0.0001 0.0002 -0.9992 0.0552 0.0008 -0.0046
0.0001 -0.0002 0.9992 -0.0552 -0.0008 0.0046
-2.0017 0.0002 -4.9932 0.3078 -0.0557 0.3549

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8332
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.155
_diffrn_reflns_theta_min         6.365
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  69.00   1.00    1.00    --    0.00  57.00-180.00   90
  2  ω    -21.00  69.00   1.00    1.00    --    0.00  57.00 150.00   90
  3  ω     33.00 123.00   1.00    2.00    --   54.00  57.00-150.00   90
  4  ω      1.00  96.00   1.00    2.00    --   54.00 -99.00  90.00   95
  5  ω    -15.00  75.00   1.00    2.00    --   54.00 -57.00  90.00   90
  6  ω     33.00 123.00   1.00    2.00    --   54.00  57.00-120.00   90
  7  ω    100.00 178.00   1.00    3.00    --  108.00 111.00 -60.00   78
  8  ω    100.00 178.00   1.00    3.00    --  108.00 111.00  30.00   78
  9  ω    100.00 178.00   1.00    3.00    --  108.00 111.00-180.00   78
 10  ω    100.00 178.00   1.00    3.00    --  108.00 111.00 -30.00   78
 11  ω     36.00 134.00   1.00    3.00    --  108.00 -37.00  30.00   98
 12  ω     36.00 113.00   1.00    3.00    --  108.00-111.00 -30.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0160631000
_diffrn_orient_matrix_UB_12      0.0003790000
_diffrn_orient_matrix_UB_13      -0.0552130000
_diffrn_orient_matrix_UB_21      0.0298765000
_diffrn_orient_matrix_UB_22      -0.1580671000
_diffrn_orient_matrix_UB_23      -0.0008317000
_diffrn_orient_matrix_UB_31      -0.1887892000
_diffrn_orient_matrix_UB_32      -0.0250739000
_diffrn_orient_matrix_UB_33      0.0046074000
_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                1860
_reflns_number_total             2044
_reflns_odcompleteness_completeness 99.91
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.215
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2044
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.037
_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)+(0.0360P)²+0.8694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C9(H9A,H9B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.35993(16) 0.22677(14) 0.58751(5) 0.0175(3) Uani 1 1 d . . . . .
C2 C 0.23596(17) 0.26060(15) 0.62666(5) 0.0210(3) Uani 1 1 d . . . . .
H2A H 0.1310 0.2147 0.6199 0.025 Uiso 1 1 calc R . . . .
H2B H 0.2162 0.3600 0.6274 0.025 Uiso 1 1 calc R . . . .
C3 C 0.30219(17) 0.21254(15) 0.67594(5) 0.0221(3) Uani 1 1 d . . . . .
H3A H 0.2256 0.2439 0.7006 0.026 Uiso 1 1 calc R . . . .
H3B H 0.3027 0.1118 0.6766 0.026 Uiso 1 1 calc R . . . .
C4 C 0.47707(17) 0.26431(14) 0.68861(5) 0.0189(3) Uani 1 1 d . . . . .
H4A H 0.5067 0.2289 0.7201 0.023 Uiso 1 1 calc R . . . .
H4B H 0.5553 0.2257 0.6656 0.023 Uiso 1 1 calc R . . . .
C5 C 0.49687(16) 0.42232(14) 0.68900(5) 0.0174(3) Uani 1 1 d . . . . .
H5A H 0.4760 0.4576 0.6569 0.021 Uiso 1 1 calc R . . . .
H5B H 0.4137 0.4620 0.7103 0.021 Uiso 1 1 calc R . . . .
C6 C 0.66936(17) 0.47033(14) 0.70532(5) 0.0192(3) Uani 1 1 d . . . . .
H6A H 0.6729 0.5710 0.7042 0.023 Uiso 1 1 calc R . . . .
H6B H 0.6852 0.4427 0.7386 0.023 Uiso 1 1 calc R . . . .
C7 C 0.81367(17) 0.41329(14) 0.67553(5) 0.0186(3) Uani 1 1 d . . . . .
H7A H 0.9167 0.4562 0.6861 0.022 Uiso 1 1 calc R . . . .
H7B H 0.8229 0.3140 0.6809 0.022 Uiso 1 1 calc R . . . .
C8 C 0.79210(15) 0.34058(14) 0.59107(5) 0.0163(3) Uani 1 1 d . . . . .
C9 C 0.75555(18) 0.38673(14) 0.54020(5) 0.0187(3) Uani 1 1 d . . . . .
H9A H 0.8494 0.3640 0.5197 0.022 Uiso 1 1 calc R . . . .
H9B H 0.7405 0.4867 0.5395 0.022 Uiso 1 1 calc R . . . .
C10 C 0.59884(17) 0.31595(14) 0.52093(5) 0.0190(3) Uani 1 1 d . . . . .
H10A H 0.6093 0.2161 0.5245 0.023 Uiso 1 1 calc R . . . .
H10B H 0.5863 0.3367 0.4870 0.023 Uiso 1 1 calc R . . . .
N1 N 0.79078(14) 0.43947(12) 0.62451(4) 0.0164(2) Uani 1 1 d . . . . .
H1 H 0.7700(19) 0.5203(17) 0.6149(5) 0.016(4) Uiso 1 1 d . . . . .
O1 O 0.41633(12) 0.11212(10) 0.58061(4) 0.0229(2) Uani 1 1 d . . . . .
O2 O 0.81877(12) 0.21609(9) 0.60017(4) 0.0213(2) Uani 1 1 d . . . . .
S1 S 0.41667(4) 0.37599(3) 0.55341(2) 0.01821(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.5108(19) . ?
C1 O1 1.2082(16) . ?
C1 S1 1.7803(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.5410(19) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.5312(19) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.5293(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.5291(18) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.5266(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N1 1.4526(17) . ?
C8 C9 1.5115(19) . ?
C8 N1 1.3308(17) . ?
C8 O2 1.2434(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.5279(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 S1 1.8137(14) . ?
N1 H1 0.839(16) . ?

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
C2 C1 S1 112.24(10) . . ?
O1 C1 C2 123.93(12) . . ?
O1 C1 S1 123.82(11) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C1 C2 C3 110.41(11) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 C2 115.05(11) . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 C3 114.88(12) . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.38(11) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.70(11) . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N1 C7 C6 111.81(11) . . ?
N1 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
N1 C8 C9 116.24(12) . . ?
O2 C8 C9 120.48(12) . . ?
O2 C8 N1 123.27(13) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 C10 110.91(11) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C9 C10 S1 110.34(9) . . ?
H10A C10 H10B 108.1 . . ?
S1 C10 H10A 109.6 . . ?
S1 C10 H10B 109.6 . . ?
C7 N1 H1 119.8(10) . . ?
C8 N1 C7 123.87(12) . . ?
C8 N1 H1 116.2(10) . . ?
C1 S1 C10 102.39(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O2 0.839(16) 2.056(17) 2.8848(15) 169.1(15) 8_765

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
C1 C2 C3 C4 52.58(16) . . . . ?
C2 C1 S1 C10 166.15(9) . . . . ?
C2 C3 C4 C5 58.07(16) . . . . ?
C3 C4 C5 C6 175.82(11) . . . . ?
C4 C5 C6 C7 57.48(15) . . . . ?
C5 C6 C7 N1 53.03(15) . . . . ?
C6 C7 N1 C8 -124.39(13) . . . . ?
C8 C9 C10 S1 67.17(12) . . . . ?
C9 C8 N1 C7 176.34(11) . . . . ?
C9 C10 S1 C1 -109.74(10) . . . . ?
N1 C8 C9 C10 -118.48(12) . . . . ?
O1 C1 C2 C3 53.98(17) . . . . ?
O1 C1 S1 C10 -12.66(13) . . . . ?
O2 C8 C9 C10 60.41(16) . . . . ?
O2 C8 N1 C7 -2.5(2) . . . . ?
S1 C1 C2 C3 -124.83(11) . . . . ?

_olex2_date_sample_data_collection 2019-04-25
_olex2_date_sample_submission    2019-04-17
_olex2_exptl_crystal_mounting_method 'oil on micromount'
_olex2_submission_original_sample_id KP151_B
_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 1.416
_oxdiff_exptl_absorpt_empirical_full_min 0.696
