data_adpcmg
_nottingham_internal_coll_name    ADPCMG
_nottingham_internal_coll_number  13939
_nottingham_internal_coll_client  ADP/CJM
_nottingham_internal_coll_type    custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '20.0000, 80.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user    pczwl
_nottingham_internal_coll_date    28/08/2014
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number   ?
_nottingham_internal_process_date 02/10/2014
_nottingham_internal_process_user pczwl
_nottingham_internal_solution_date 28/8/2014
_nottingham_internal_solution_user pczwl
_nottingham_internal_refinement_date 2/10/2014
_nottingham_internal_refinement_user pczwl
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date 3/10/2014
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 3/10/2014
_refine_special_details           ?
_audit_creation_date              2014-10-03
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2013). in preparation.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C11 H17 N O3 S'
_chemical_formula_sum             'C11 H17 N O3 S'
_chemical_formula_weight          243.31
_chemical_absolute_configuration  ad
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C11 H19 N O4 S'
_chemical_oxdiff_usercomment
'ADPCMG #13939 SN-275 IN FOMBLIN FILM ON A MICROMOUNT FOR ADP/CJM'
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            4
_space_group_name_H-M_alt         'P 1 21 1'
_space_group_name_Hall            'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                    8.7848(8)
_cell_length_b                    5.5237(6)
_cell_length_c                    12.4287(12)
_cell_angle_alpha                 90
_cell_angle_beta                  99.342(9)
_cell_angle_gamma                 90
_cell_volume                      595.10(10)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     1881
_cell_measurement_temperature     120(2)
_cell_measurement_theta_max       74.1160
_cell_measurement_theta_min       5.1480
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     2.371
_exptl_absorpt_correction_T_max   0.960
_exptl_absorpt_correction_T_min   0.679
_exptl_absorpt_correction_type    gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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     1.358
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        needle
_exptl_crystal_F_000              260
_exptl_crystal_size_max           0.4098
_exptl_crystal_size_mid           0.0529
_exptl_crystal_size_min           0.0167
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0624
_diffrn_reflns_av_unetI/netI      0.0710
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_k_max        6
_diffrn_reflns_limit_k_min        -6
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_number             4795
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full         67.684
_diffrn_reflns_theta_max          74.991
_diffrn_reflns_theta_min          3.604
_diffrn_ambient_environment       N~2~
_diffrn_ambient_temperature       120(2)
_diffrn_crystal_treatment         'flash frozen in gaseous N2'
_diffrn_detector                  'CCD area detector'
_diffrn_detector_area_resol_mean  10.3613
_diffrn_detector_type             'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00    6.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   29.0000   49.0000 54

#__ type_ start__ end____ width___ exp.time_
  2 omega  -41.00   32.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  150.0000 73

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   23.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000   90.0000 71

#__ type_ start__ end____ width___ exp.time_
  4 omega   19.00  108.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1277   57.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
  5 omega   55.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1277   38.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   15.00   78.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1277   77.0000 -180.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega   85.00  168.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   45.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
  8 omega  100.00  177.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822  125.0000 -150.0000 77

#__ type_ start__ end____ width___ exp.time_
  9 omega  100.00  127.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822  125.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega  126.00  177.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   77.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
 11 omega   84.00  111.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   45.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   76.00  102.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega  113.00  172.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   77.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
 14 omega   76.00  103.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   77.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 15 omega   83.00  111.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   61.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 16 omega   79.00  106.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   77.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   82.00  111.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   61.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
 18 omega   33.00   91.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822  -30.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 19 omega  121.00  177.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   77.0000   90.0000 56

#__ type_ start__ end____ width___ exp.time_
 20 omega   86.00  115.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   61.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
 21 omega   80.00  110.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   61.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
 22 omega  123.00  175.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   77.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
 23 omega   82.00  109.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   77.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 24 omega   77.00  104.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 25 omega   36.00   84.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822  -30.0000   60.0000 48

#__ type_ start__ end____ width___ exp.time_
 26 omega   84.00  126.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   45.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
 27 omega   83.00  110.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   45.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 28 omega   85.00  112.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   45.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 29 omega  148.00  175.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822  125.0000  -90.0000 27
;
_diffrn_measurement_device        'κ-geometry diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method        'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_UB_11       0.1661680000
_diffrn_orient_matrix_UB_12       0.0883434000
_diffrn_orient_matrix_UB_13       0.0391396000
_diffrn_orient_matrix_UB_21       -0.0187875000
_diffrn_orient_matrix_UB_22       -0.0528507000
_diffrn_orient_matrix_UB_23       0.1188740000
_diffrn_orient_matrix_UB_31       0.0603316000
_diffrn_orient_matrix_UB_32       -0.2591200000
_diffrn_orient_matrix_UB_33       -0.0107589000
_diffrn_radiation_collimation     'focusing mirrors'
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            CuK\a
_diffrn_radiation_wavelength      1.54184
_diffrn_source                    'microfocus sealed tube'
_diffrn_source_target             Cu
_diffrn_source_type               'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage          0.718
_reflns_Friedel_fraction_full     0.926
_reflns_Friedel_fraction_max      0.883
_reflns_number_gt                 2045
_reflns_number_total              2293
_reflns_odcompleteness_completeness 100.00
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2008)'
_computing_structure_solution     'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max          0.533
_refine_diff_density_min          -0.463
_refine_diff_density_rms          0.109
_refine_ls_abs_structure_details
;
 Flack x determined using 730 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.02(3)
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.052
_refine_ls_hydrogen_treatment     mixed
_refine_ls_matrix_type            full
_refine_ls_number_parameters      149
_refine_ls_number_reflns          2293
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0761
_refine_ls_R_factor_gt            0.0678
_refine_ls_restrained_S_all       1.052
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1079P)²+0.2451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1678
_refine_ls_wR_factor_ref          0.1790
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C9(H9A,H9B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens    mixed
_atom_sites_solution_primary      iterative
_atom_sites_solution_secondary    difmap
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 S1 S 0.50749(15) 0.5613(3) 0.37281(11) 0.0356(4) Uani 1 1 d . . . . .
 O13 O 0.1967(4) 0.0319(7) 0.3091(3) 0.0258(8) Uani 1 1 d . . . . .
 O15 O 0.1144(4) 0.2628(8) 0.1541(3) 0.0283(8) Uani 1 1 d . . . . .
 O14 O 0.0351(5) -0.0609(8) 0.4257(3) 0.0347(10) Uani 1 1 d . . . . .
 N11 N 0.0724(6) 0.3344(9) 0.3724(4) 0.0279(10) Uani 1 1 d . . . . .
 H11 H 0.036(9) 0.405(14) 0.420(7) 0.033 Uiso 1 1 d R . . . .
 C12 C 0.0931(6) 0.0939(10) 0.3762(4) 0.0256(11) Uani 1 1 d . . . . .
 C4 C 0.2289(6) 0.2434(10) 0.2482(4) 0.0234(10) Uani 1 1 d . . . . .
 C3 C 0.1936(6) 0.4510(10) 0.3236(4) 0.0249(10) Uani 1 1 d . . . . .
 H3 H 0.1527 0.5960 0.2801 0.030 Uiso 1 1 calc R . . . .
 C5 C 0.3913(6) 0.2149(11) 0.2206(4) 0.0280(11) Uani 1 1 d . . . . .
 H5 H 0.4004 0.0432 0.1969 0.034 Uiso 1 1 calc R . . . .
 C10 C 0.5180(7) 0.2536(12) 0.3198(4) 0.0316(12) Uani 1 1 d . . . . .
 H10 H 0.5006 0.1369 0.3780 0.038 Uiso 1 1 calc R . . . .
 C16 C 0.0880(7) 0.0511(15) 0.0892(4) 0.0364(12) Uani 1 1 d . . . . .
 H16A H 0.0035 0.0804 0.0288 0.055 Uiso 1 1 calc GR . . . .
 H16B H 0.0604 -0.0830 0.1339 0.055 Uiso 1 1 calc GR . . . .
 H16C H 0.1818 0.0096 0.0601 0.055 Uiso 1 1 calc GR . . . .
 C2 C 0.3231(6) 0.5218(10) 0.4147(4) 0.0291(12) Uani 1 1 d . . . . .
 H2A H 0.3327 0.3954 0.4719 0.035 Uiso 1 1 calc R . . . .
 H2B H 0.2945 0.6749 0.4478 0.035 Uiso 1 1 calc R . . . .
 C9 C 0.6773(7) 0.2091(13) 0.2922(5) 0.0376(13) Uani 1 1 d . . . . .
 H9A H 0.6870 0.0364 0.2731 0.045 Uiso 1 1 calc R . . . .
 H9B H 0.7556 0.2441 0.3571 0.045 Uiso 1 1 calc R . . . .
 C6 C 0.4206(7) 0.3740(13) 0.1254(4) 0.0349(13) Uani 1 1 d . . . . .
 H6A H 0.4100 0.5466 0.1443 0.042 Uiso 1 1 calc R . . . .
 H6B H 0.3429 0.3376 0.0603 0.042 Uiso 1 1 calc R . . . .
 C7 C 0.5829(8) 0.3287(15) 0.0991(5) 0.0434(16) Uani 1 1 d . . . . .
 H7A H 0.5888 0.1607 0.0724 0.052 Uiso 1 1 calc R . . . .
 H7B H 0.6010 0.4394 0.0398 0.052 Uiso 1 1 calc R . . . .
 C8 C 0.7090(7) 0.3666(15) 0.1970(5) 0.0414(15) Uani 1 1 d . . . . .
 H8A H 0.7124 0.5392 0.2187 0.050 Uiso 1 1 calc R . . . .
 H8B H 0.8104 0.3232 0.1773 0.050 Uiso 1 1 calc R . . . .


_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 C10 1.831(7) . ?
 S1 C2 1.793(5) . ?
 O13 C12 1.374(6) . ?
 O13 C4 1.445(6) . ?
 O15 C4 1.417(6) . ?
 O15 C16 1.418(8) . ?
 O14 C12 1.213(7) . ?
 N11 H11 0.82(8) . ?
 N11 C12 1.341(8) . ?
 N11 C3 1.458(7) . ?
 C4 C3 1.544(7) . ?
 C4 C5 1.528(7) . ?
 C3 H3 1.0000 . ?
 C3 C2 1.521(7) . ?
 C5 H5 1.0000 . ?
 C5 C10 1.536(7) . ?
 C5 C6 1.529(7) . ?
 C10 H10 1.0000 . ?
 C10 C9 1.514(8) . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C9 H9A 0.9900 . ?
 C9 H9B 0.9900 . ?
 C9 C8 1.531(9) . ?
 C6 H6A 0.9900 . ?
 C6 H6B 0.9900 . ?
 C6 C7 1.534(9) . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C7 C8 1.521(9) . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?

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 S1 C10 95.3(3) . . ?
 C12 O13 C4 108.8(4) . . ?
 C4 O15 C16 115.8(4) . . ?
 C12 N11 H11 121(5) . . ?
 C12 N11 C3 110.4(5) . . ?
 C3 N11 H11 119(5) . . ?
 O14 C12 O13 120.4(5) . . ?
 O14 C12 N11 130.6(5) . . ?
 N11 C12 O13 108.9(5) . . ?
 O13 C4 C3 101.9(4) . . ?
 O13 C4 C5 107.6(4) . . ?
 O15 C4 O13 108.7(4) . . ?
 O15 C4 C3 105.0(4) . . ?
 O15 C4 C5 112.7(4) . . ?
 C5 C4 C3 119.9(4) . . ?
 N11 C3 C4 99.0(4) . . ?
 N11 C3 H3 110.9 . . ?
 N11 C3 C2 108.2(4) . . ?
 C4 C3 H3 110.9 . . ?
 C2 C3 C4 116.3(4) . . ?
 C2 C3 H3 110.9 . . ?
 C4 C5 H5 106.6 . . ?
 C4 C5 C10 112.8(4) . . ?
 C4 C5 C6 113.3(5) . . ?
 C10 C5 H5 106.6 . . ?
 C6 C5 H5 106.6 . . ?
 C6 C5 C10 110.5(5) . . ?
 S1 C10 H10 108.4 . . ?
 C5 C10 S1 110.2(4) . . ?
 C5 C10 H10 108.4 . . ?
 C9 C10 S1 109.6(5) . . ?
 C9 C10 C5 111.9(5) . . ?
 C9 C10 H10 108.4 . . ?
 O15 C16 H16A 109.5 . . ?
 O15 C16 H16B 109.5 . . ?
 O15 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 S1 C2 H2A 108.6 . . ?
 S1 C2 H2B 108.6 . . ?
 C3 C2 S1 114.6(4) . . ?
 C3 C2 H2A 108.6 . . ?
 C3 C2 H2B 108.6 . . ?
 H2A C2 H2B 107.6 . . ?
 C10 C9 H9A 109.2 . . ?
 C10 C9 H9B 109.2 . . ?
 C10 C9 C8 111.9(5) . . ?
 H9A C9 H9B 107.9 . . ?
 C8 C9 H9A 109.2 . . ?
 C8 C9 H9B 109.2 . . ?
 C5 C6 H6A 109.5 . . ?
 C5 C6 H6B 109.5 . . ?
 C5 C6 C7 110.5(5) . . ?
 H6A C6 H6B 108.1 . . ?
 C7 C6 H6A 109.5 . . ?
 C7 C6 H6B 109.5 . . ?
 C6 C7 H7A 109.0 . . ?
 C6 C7 H7B 109.0 . . ?
 H7A C7 H7B 107.8 . . ?
 C8 C7 C6 112.9(5) . . ?
 C8 C7 H7A 109.0 . . ?
 C8 C7 H7B 109.0 . . ?
 C9 C8 H8A 109.7 . . ?
 C9 C8 H8B 109.7 . . ?
 C7 C8 C9 109.9(5) . . ?
 C7 C8 H8A 109.7 . . ?
 C7 C8 H8B 109.7 . . ?
 H8A C8 H8B 108.2 . . ?

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
 N11 H11 O14 0.82(8) 2.12(8) 2.880(6) 155(7) 2_556

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 C10 C9 C8 -66.5(6) . . . . ?
 O13 C4 C3 N11 -31.3(5) . . . . ?
 O13 C4 C3 C2 84.2(5) . . . . ?
 O13 C4 C5 C10 -73.6(6) . . . . ?
 O13 C4 C5 C6 160.0(5) . . . . ?
 O15 C4 C3 N11 82.0(4) . . . . ?
 O15 C4 C3 C2 -162.4(4) . . . . ?
 O15 C4 C5 C10 166.5(5) . . . . ?
 O15 C4 C5 C6 40.1(7) . . . . ?
 N11 C3 C2 S1 157.8(4) . . . . ?
 C12 O13 C4 O15 -85.4(5) . . . . ?
 C12 O13 C4 C3 25.2(5) . . . . ?
 C12 O13 C4 C5 152.3(4) . . . . ?
 C12 N11 C3 C4 29.2(5) . . . . ?
 C12 N11 C3 C2 -92.5(5) . . . . ?
 C4 O13 C12 O14 171.3(5) . . . . ?
 C4 O13 C12 N11 -7.7(5) . . . . ?
 C4 C3 C2 S1 47.5(6) . . . . ?
 C4 C5 C10 S1 -61.4(5) . . . . ?
 C4 C5 C10 C9 176.4(5) . . . . ?
 C4 C5 C6 C7 -177.6(5) . . . . ?
 C3 N11 C12 O13 -15.1(6) . . . . ?
 C3 N11 C12 O14 166.1(5) . . . . ?
 C3 C4 C5 C10 42.0(7) . . . . ?
 C3 C4 C5 C6 -84.4(6) . . . . ?
 C5 C4 C3 N11 -150.0(4) . . . . ?
 C5 C4 C3 C2 -34.4(7) . . . . ?
 C5 C10 C9 C8 56.0(8) . . . . ?
 C5 C6 C7 C8 -55.9(8) . . . . ?
 C10 S1 C2 C3 -58.7(4) . . . . ?
 C10 C5 C6 C7 54.7(7) . . . . ?
 C10 C9 C8 C7 -54.7(8) . . . . ?
 C16 O15 C4 O13 -51.0(6) . . . . ?
 C16 O15 C4 C3 -159.5(4) . . . . ?
 C16 O15 C4 C5 68.2(6) . . . . ?
 C2 S1 C10 C5 65.5(4) . . . . ?
 C2 S1 C10 C9 -171.0(4) . . . . ?
 C6 C5 C10 S1 66.5(5) . . . . ?
 C6 C5 C10 C9 -55.7(7) . . . . ?
 C6 C7 C8 C9 55.1(8) . . . . ?

_shelx_SHELXL_version_number      '2014/7'
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
  _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 0 1 0.0264 0.0022 -0.0002 1.0010 0.0395 0.1190 -0.0106
 0 0 -1 0.0264 -0.0022 0.0002 -1.0010 -0.0395 -0.1190 0.0106
 2 -3 3 0.1554 1.9928 -2.9928 3.0035 0.1843 0.4778 0.8634
 -2 3 -1 0.1956 -1.9883 2.9925 -1.0015 -0.1052 -0.2398 -0.8846
 -5 0 1 0.0059 -5.0031 0.0026 1.0204 -0.7912 0.2152 -0.3135
 5 0 -1 0.0109 5.0031 -0.0026 -1.0204 0.7912 -0.2152 0.3135
 1 -4 -1 0.1785 0.9774 -3.9887 -0.9941 -0.2289 0.0743 1.1032

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
