data_inn-mvd-611_mo
_audit_creation_date              2016-05-11
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.10.28 svn.r3245 for OlexSys, GUI svn.r5128)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
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. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C22 H21 N O2 S'
_chemical_formula_sum             'C22 H21 N O2 S'
_chemical_formula_weight          363.46
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C22 H21 N1 O2 S1'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'monoclinic'
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 1 21/n 1'
_space_group_name_Hall            '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                    11.8883(3)
_cell_length_b                    7.4114(3)
_cell_length_c                    20.6224(7)
_cell_angle_alpha                 90
_cell_angle_beta                  95.281(3)
_cell_angle_gamma                 90
_cell_volume                      1809.31(10)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     6983
_cell_measurement_temperature     150
_cell_measurement_theta_max       30.9880
_cell_measurement_theta_min       2.0820
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.195
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.95983
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             colourless
_exptl_crystal_colour_primary     colourless
_exptl_crystal_density_diffrn     1.334
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        plate
_exptl_crystal_F_000              768
_exptl_crystal_size_max           0.333
_exptl_crystal_size_mid           0.221
_exptl_crystal_size_min           0.147
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0320
_diffrn_reflns_av_unetI/netI      0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_number             8097
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full         24.988
_diffrn_reflns_theta_max          24.988
_diffrn_reflns_theta_min          1.983
_diffrn_ambient_temperature       150
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -110.00  19.00   0.50    8.00    --  -20.00 -72.00-108.00  258
  2  ω    -64.00  52.50   0.50    8.00    --  -20.00   0.00  36.00  233
  3  ω    -30.00 -23.00   0.50    8.00    --  -20.00  72.00-180.00   14
;
_diffrn_measurement_device        'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       0.0349066000
_diffrn_orient_matrix_UB_12       0.0066148000
_diffrn_orient_matrix_UB_13       0.0297025000
_diffrn_orient_matrix_UB_21       -0.0486848000
_diffrn_orient_matrix_UB_22       0.0081114000
_diffrn_orient_matrix_UB_23       0.0172660000
_diffrn_orient_matrix_UB_31       -0.0017028000
_diffrn_orient_matrix_UB_32       -0.0951231000
_diffrn_orient_matrix_UB_33       0.0035222000
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'fine-focus sealed X-ray tube'
_diffrn_source_type               'Enhance (Mo) X-ray Source'
_diffrn_special_details           ?
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 2894
_reflns_number_total              3169
_reflns_odcompleteness_completeness 87.45
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      31.10
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction         'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max          0.232
_refine_diff_density_min          -0.383
_refine_diff_density_rms          0.082
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.061
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      238
_refine_ls_number_reflns          3169
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0431
_refine_ls_R_factor_gt            0.0354
_refine_ls_restrained_S_all       1.061
_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)+(0.0501P)²+0.8283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0940
_refine_ls_wR_factor_ref          0.0986
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C14(H14), C6(H6), C5(H5), C4(H4), C3(H3), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C22(H22A,H22B,H22C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 S1 S 0.34696(3) 0.82199(5) 0.52916(2) 0.02300(14) Uani 1 1 d . . . . .
 O2 O 0.17367(10) 0.84105(16) 0.76701(6) 0.0300(3) Uani 1 1 d . . . . .
 O1 O 0.51307(11) 0.59752(18) 0.85332(6) 0.0361(3) Uani 1 1 d . . . . .
 N1 N 0.53172(11) 0.73156(18) 0.45754(6) 0.0223(3) Uani 1 1 d . . . . .
 C16 C 0.51372(13) 0.6834(2) 0.74441(8) 0.0227(3) Uani 1 1 d . . . . .
 H16 H 0.4443 0.6204 0.7362 0.027 Uiso 1 1 calc R . . . .
 C10 C 0.50086(12) 0.7768(2) 0.62709(8) 0.0196(3) Uani 1 1 d . . . . .
 C21 C 0.13729(13) 0.7627(2) 0.71792(8) 0.0224(3) Uani 1 1 d . . . . .
 C7 C 0.66260(13) 0.6955(2) 0.54541(8) 0.0202(3) Uani 1 1 d . . . . .
 C8 C 0.55562(12) 0.7450(2) 0.56852(8) 0.0199(3) Uani 1 1 d . . . . .
 C11 C 0.56013(13) 0.7721(2) 0.69359(8) 0.0203(3) Uani 1 1 d . . . . .
 C15 C 0.56837(14) 0.6862(2) 0.80720(8) 0.0254(4) Uani 1 1 d . . . . .
 C20 C 0.20666(13) 0.7397(2) 0.66090(8) 0.0257(4) Uani 1 1 d . . . . .
 H20A H 0.1561 0.7505 0.6202 0.031 Uiso 1 1 calc R . . . .
 H20B H 0.2389 0.6165 0.6623 0.031 Uiso 1 1 calc R . . . .
 C19 C 0.30282(13) 0.8755(2) 0.65873(8) 0.0235(3) Uani 1 1 d . . . . .
 H19A H 0.2707 0.9941 0.6448 0.028 Uiso 1 1 calc R . . . .
 H19B H 0.3410 0.8897 0.7032 0.028 Uiso 1 1 calc R . . . .
 C14 C 0.67069(14) 0.7751(2) 0.81996(8) 0.0271(4) Uani 1 1 d . . . . .
 H14 H 0.7079 0.7769 0.8627 0.032 Uiso 1 1 calc R . . . .
 C6 C 0.77137(13) 0.6559(2) 0.57454(8) 0.0235(4) Uani 1 1 d . . . . .
 H6 H 0.7862 0.6547 0.6206 0.028 Uiso 1 1 calc R . . . .
 C2 C 0.64410(13) 0.6916(2) 0.47623(8) 0.0207(3) Uani 1 1 d . . . . .
 C1 C 0.47676(14) 0.7309(2) 0.39174(8) 0.0273(4) Uani 1 1 d . . . . .
 H1A H 0.4430 0.8494 0.3818 0.041 Uiso 1 1 calc GR . . . .
 H1B H 0.4176 0.6384 0.3881 0.041 Uiso 1 1 calc GR . . . .
 H1C H 0.5326 0.7043 0.3609 0.041 Uiso 1 1 calc GR . . . .
 C18 C 0.38902(13) 0.8210(2) 0.61330(8) 0.0216(3) Uani 1 1 d . . . . .
 C5 C 0.85644(13) 0.6189(2) 0.53503(9) 0.0283(4) Uani 1 1 d . . . . .
 H5 H 0.9300 0.5909 0.5544 0.034 Uiso 1 1 calc R . . . .
 C4 C 0.83658(14) 0.6216(2) 0.46704(9) 0.0289(4) Uani 1 1 d . . . . .
 H4 H 0.8973 0.5986 0.4413 0.035 Uiso 1 1 calc R . . . .
 C9 C 0.48147(12) 0.7641(2) 0.51347(8) 0.0207(3) Uani 1 1 d . . . . .
 C3 C 0.73045(14) 0.6573(2) 0.43664(8) 0.0242(4) Uani 1 1 d . . . . .
 H3 H 0.7169 0.6583 0.3905 0.029 Uiso 1 1 calc R . . . .
 C12 C 0.66418(13) 0.8607(2) 0.70656(8) 0.0228(3) Uani 1 1 d . . . . .
 H12 H 0.6978 0.9201 0.6724 0.027 Uiso 1 1 calc R . . . .
 C22 C 0.02154(14) 0.6793(3) 0.71091(9) 0.0322(4) Uani 1 1 d . . . . .
 H22A H -0.0083 0.6741 0.7536 0.048 Uiso 1 1 calc GR . . . .
 H22B H 0.0262 0.5569 0.6933 0.048 Uiso 1 1 calc GR . . . .
 H22C H -0.0288 0.7525 0.6812 0.048 Uiso 1 1 calc GR . . . .
 C13 C 0.71779(13) 0.8615(2) 0.76902(8) 0.0269(4) Uani 1 1 d . . . . .
 H13 H 0.7880 0.9222 0.7773 0.032 Uiso 1 1 calc R . . . .
 C17 C 0.56804(18) 0.5893(3) 0.91791(9) 0.0422(5) Uani 1 1 d . . . . .
 H17A H 0.6412 0.5289 0.9171 0.063 Uiso 1 1 calc GR . . . .
 H17B H 0.5208 0.5215 0.9459 0.063 Uiso 1 1 calc GR . . . .
 H17C H 0.5797 0.7119 0.9350 0.063 Uiso 1 1 calc GR . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 S1 C18 1.7610(16) . ?
 S1 C9 1.7149(15) . ?
 O2 C21 1.2117(19) . ?
 O1 C15 1.372(2) . ?
 O1 C17 1.430(2) . ?
 N1 C2 1.388(2) . ?
 N1 C1 1.4508(19) . ?
 N1 C9 1.368(2) . ?
 C16 H16 0.9500 . ?
 C16 C11 1.393(2) . ?
 C16 C15 1.394(2) . ?
 C10 C8 1.443(2) . ?
 C10 C11 1.483(2) . ?
 C10 C18 1.373(2) . ?
 C21 C20 1.507(2) . ?
 C21 C22 1.503(2) . ?
 C7 C8 1.446(2) . ?
 C7 C6 1.406(2) . ?
 C7 C2 1.424(2) . ?
 C8 C9 1.379(2) . ?
 C11 C12 1.404(2) . ?
 C15 C14 1.387(2) . ?
 C20 H20A 0.9900 . ?
 C20 H20B 0.9900 . ?
 C20 C19 1.527(2) . ?
 C19 H19A 0.9900 . ?
 C19 H19B 0.9900 . ?
 C19 C18 1.506(2) . ?
 C14 H14 0.9500 . ?
 C14 C13 1.391(2) . ?
 C6 H6 0.9500 . ?
 C6 C5 1.384(2) . ?
 C2 C3 1.393(2) . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C5 H5 0.9500 . ?
 C5 C4 1.400(2) . ?
 C4 H4 0.9500 . ?
 C4 C3 1.382(2) . ?
 C3 H3 0.9500 . ?
 C12 H12 0.9500 . ?
 C12 C13 1.384(2) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C13 H13 0.9500 . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C9 S1 C18 89.98(7) . . ?
 C15 O1 C17 117.32(15) . . ?
 C2 N1 C1 126.73(14) . . ?
 C9 N1 C2 106.69(13) . . ?
 C9 N1 C1 126.52(13) . . ?
 C11 C16 H16 119.7 . . ?
 C11 C16 C15 120.57(15) . . ?
 C15 C16 H16 119.7 . . ?
 C8 C10 C11 123.87(13) . . ?
 C18 C10 C8 111.60(14) . . ?
 C18 C10 C11 124.44(14) . . ?
 O2 C21 C20 121.81(14) . . ?
 O2 C21 C22 122.05(15) . . ?
 C22 C21 C20 116.13(14) . . ?
 C6 C7 C8 135.59(15) . . ?
 C6 C7 C2 118.38(14) . . ?
 C2 C7 C8 106.02(13) . . ?
 C10 C8 C7 142.70(14) . . ?
 C9 C8 C10 111.64(13) . . ?
 C9 C8 C7 105.65(14) . . ?
 C16 C11 C10 121.27(14) . . ?
 C16 C11 C12 118.69(15) . . ?
 C12 C11 C10 120.03(14) . . ?
 O1 C15 C16 115.12(15) . . ?
 O1 C15 C14 124.30(15) . . ?
 C14 C15 C16 120.58(15) . . ?
 C21 C20 H20A 108.7 . . ?
 C21 C20 H20B 108.7 . . ?
 C21 C20 C19 114.43(13) . . ?
 H20A C20 H20B 107.6 . . ?
 C19 C20 H20A 108.7 . . ?
 C19 C20 H20B 108.7 . . ?
 C20 C19 H19A 108.9 . . ?
 C20 C19 H19B 108.9 . . ?
 H19A C19 H19B 107.7 . . ?
 C18 C19 C20 113.31(13) . . ?
 C18 C19 H19A 108.9 . . ?
 C18 C19 H19B 108.9 . . ?
 C15 C14 H14 120.6 . . ?
 C15 C14 C13 118.83(15) . . ?
 C13 C14 H14 120.6 . . ?
 C7 C6 H6 120.6 . . ?
 C5 C6 C7 118.89(15) . . ?
 C5 C6 H6 120.6 . . ?
 N1 C2 C7 109.27(13) . . ?
 N1 C2 C3 128.22(15) . . ?
 C3 C2 C7 122.48(14) . . ?
 N1 C1 H1A 109.5 . . ?
 N1 C1 H1B 109.5 . . ?
 N1 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 C10 C18 S1 112.76(12) . . ?
 C10 C18 C19 129.51(15) . . ?
 C19 C18 S1 117.66(11) . . ?
 C6 C5 H5 119.3 . . ?
 C6 C5 C4 121.45(15) . . ?
 C4 C5 H5 119.3 . . ?
 C5 C4 H4 119.3 . . ?
 C3 C4 C5 121.33(15) . . ?
 C3 C4 H4 119.3 . . ?
 N1 C9 S1 133.64(12) . . ?
 N1 C9 C8 112.35(13) . . ?
 C8 C9 S1 114.01(12) . . ?
 C2 C3 H3 121.3 . . ?
 C4 C3 C2 117.41(15) . . ?
 C4 C3 H3 121.3 . . ?
 C11 C12 H12 119.9 . . ?
 C13 C12 C11 120.12(15) . . ?
 C13 C12 H12 119.9 . . ?
 C21 C22 H22A 109.5 . . ?
 C21 C22 H22B 109.5 . . ?
 C21 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C14 C13 H13 119.4 . . ?
 C12 C13 C14 121.19(15) . . ?
 C12 C13 H13 119.4 . . ?
 O1 C17 H17A 109.5 . . ?
 O1 C17 H17B 109.5 . . ?
 O1 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 O2 C21 C20 C19 -21.5(2) . . . . ?
 O1 C15 C14 C13 -179.40(15) . . . . ?
 N1 C2 C3 C4 179.58(15) . . . . ?
 C16 C11 C12 C13 -1.1(2) . . . . ?
 C16 C15 C14 C13 0.0(2) . . . . ?
 C10 C8 C9 S1 0.67(18) . . . . ?
 C10 C8 C9 N1 -179.04(13) . . . . ?
 C10 C11 C12 C13 177.85(14) . . . . ?
 C21 C20 C19 C18 164.27(14) . . . . ?
 C7 C8 C9 S1 179.61(10) . . . . ?
 C7 C8 C9 N1 -0.10(18) . . . . ?
 C7 C6 C5 C4 0.6(2) . . . . ?
 C7 C2 C3 C4 1.7(2) . . . . ?
 C8 C10 C11 C16 -135.16(16) . . . . ?
 C8 C10 C11 C12 45.9(2) . . . . ?
 C8 C10 C18 S1 0.82(17) . . . . ?
 C8 C10 C18 C19 -175.87(15) . . . . ?
 C8 C7 C6 C5 -177.76(17) . . . . ?
 C8 C7 C2 N1 -1.48(16) . . . . ?
 C8 C7 C2 C3 176.79(14) . . . . ?
 C11 C16 C15 O1 178.54(14) . . . . ?
 C11 C16 C15 C14 -0.9(2) . . . . ?
 C11 C10 C8 C7 3.9(3) . . . . ?
 C11 C10 C8 C9 -177.80(14) . . . . ?
 C11 C10 C18 S1 177.65(12) . . . . ?
 C11 C10 C18 C19 1.0(3) . . . . ?
 C11 C12 C13 C14 0.2(2) . . . . ?
 C15 C16 C11 C10 -177.48(14) . . . . ?
 C15 C16 C11 C12 1.5(2) . . . . ?
 C15 C14 C13 C12 0.3(2) . . . . ?
 C20 C19 C18 S1 68.54(17) . . . . ?
 C20 C19 C18 C10 -114.91(18) . . . . ?
 C6 C7 C8 C10 -1.4(4) . . . . ?
 C6 C7 C8 C9 -179.80(17) . . . . ?
 C6 C7 C2 N1 179.12(14) . . . . ?
 C6 C7 C2 C3 -2.6(2) . . . . ?
 C6 C5 C4 C3 -1.6(3) . . . . ?
 C2 N1 C9 S1 179.54(13) . . . . ?
 C2 N1 C9 C8 -0.82(18) . . . . ?
 C2 C7 C8 C10 179.3(2) . . . . ?
 C2 C7 C8 C9 0.96(16) . . . . ?
 C2 C7 C6 C5 1.4(2) . . . . ?
 C1 N1 C2 C7 -176.00(14) . . . . ?
 C1 N1 C2 C3 5.9(3) . . . . ?
 C1 N1 C9 S1 -3.0(3) . . . . ?
 C1 N1 C9 C8 176.61(15) . . . . ?
 C18 S1 C9 N1 179.46(17) . . . . ?
 C18 S1 C9 C8 -0.18(13) . . . . ?
 C18 C10 C8 C7 -179.27(19) . . . . ?
 C18 C10 C8 C9 -0.95(19) . . . . ?
 C18 C10 C11 C16 48.4(2) . . . . ?
 C18 C10 C11 C12 -130.54(17) . . . . ?
 C5 C4 C3 C2 0.4(2) . . . . ?
 C9 S1 C18 C10 -0.38(12) . . . . ?
 C9 S1 C18 C19 176.73(13) . . . . ?
 C9 N1 C2 C7 1.42(17) . . . . ?
 C9 N1 C2 C3 -176.73(15) . . . . ?
 C22 C21 C20 C19 159.84(15) . . . . ?
 C17 O1 C15 C16 177.20(15) . . . . ?
 C17 O1 C15 C14 -3.3(2) . . . . ?

_shelx_SHELXL_version_number      '2014/7'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.527
_oxdiff_exptl_absorpt_empirical_full_min 0.823
