data_1
_audit_creation_date               2024-03-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_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           'C18 H26 N2 O4 S'
_chemical_formula_sum              'C18 H26 N2 O4 S'
_chemical_formula_weight           366.47
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                     6.1777(2)
_cell_length_b                     9.1606(3)
_cell_length_c                     9.4231(3)
_cell_angle_alpha                  108.1880(10)
_cell_angle_beta                   102.8050(10)
_cell_angle_gamma                  99.9700(10)
_cell_volume                       476.82(3)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      9872
_cell_measurement_temperature      298(2)
_cell_measurement_theta_max        68.44
_cell_measurement_theta_min        5.17
_shelx_estimated_absorpt_T_max     0.737
_shelx_estimated_absorpt_T_min     0.704
_exptl_absorpt_coefficient_mu      1.713
_exptl_absorpt_correction_T_max    ?
_exptl_absorpt_correction_T_min    ?
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              COLORLESS
_exptl_crystal_density_diffrn      1.276
_exptl_crystal_density_meas        .
_exptl_crystal_density_method      ?
_exptl_crystal_description         BLOCK
_exptl_crystal_F_000               196
_exptl_crystal_size_max            0.22
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.19
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0303
_diffrn_reflns_av_unetI/netI       0.0411
_diffrn_reflns_Laue_measured_fraction_full  0.985
_diffrn_reflns_Laue_measured_fraction_max  0.985
_diffrn_reflns_limit_h_max         7
_diffrn_reflns_limit_h_min         -7
_diffrn_reflns_limit_k_max         11
_diffrn_reflns_limit_k_min         -11
_diffrn_reflns_limit_l_max         11
_diffrn_reflns_limit_l_min         -11
_diffrn_reflns_number              11389
_diffrn_reflns_point_group_measured_fraction_full  0.877
_diffrn_reflns_point_group_measured_fraction_max  0.875
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.436
_diffrn_reflns_theta_min           5.170
_diffrn_ambient_temperature        298.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.985
_diffrn_measured_fraction_theta_max  0.985
_diffrn_measurement_device_type    'CCD area detector'
_diffrn_measurement_method         'phi and omega scans'
_diffrn_radiation_monochromator    'graphite'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_reflns_Friedel_coverage           0.776
_reflns_Friedel_fraction_full      0.768
_reflns_Friedel_fraction_max       0.764
_reflns_number_gt                  3041
_reflns_number_total               3060
_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         'Bruker SMART'
_computing_data_collection         'Bruker SMART'
_computing_data_reduction          'Bruker SAINT'
_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           0.392
_refine_diff_density_min           -0.262
_refine_diff_density_rms           0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 1293 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack     0.167(8)
_refine_ls_extinction_coef         0.030(5)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref     0.949
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       234
_refine_ls_number_reflns           3060
_refine_ls_number_restraints       41
_refine_ls_R_factor_all            0.0490
_refine_ls_R_factor_gt             0.0487
_refine_ls_restrained_S_all        1.035
_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)+(0.0750P)²+0.2994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1295
_refine_ls_wR_factor_ref           0.1298
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.008
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of
0.016
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C8(H8A,H8B), C9(H9A,H9B), C5(H5A,H5B), C2(H2A,H2B), C4(H4A,
 H4B), C3(H3A,H3B), C1(H1A,H1B)
4.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C11(H11A,H11B,H11C)
;
_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
 S1 S 0.48353(12) 0.57815(10) 0.44801(10) 0.0422(3) Uani 1 1 d . . . . .
 N1 N 0.3567(6) 0.2122(4) -0.1122(4) 0.0407(8) Uani 1 1 d . . . . .
 O3 O 0.6924(6) 0.5272(6) 0.4708(4) 0.0675(10) Uani 1 1 d . . . . .
 N2 N 0.5528(6) 0.3178(4) -0.1051(4) 0.0429(8) Uani 1 1 d . . . . .
 O2 O 0.4977(8) 0.7321(4) 0.4387(5) 0.0704(11) Uani 1 1 d . . . . .
 O4 O 0.0914(6) 0.1592(4) 0.0076(4) 0.0594(9) Uani 1 1 d . . . . .
 C12 C 0.3848(8) 0.4040(5) 0.1436(5) 0.0441(10) Uani 1 1 d . . . . .
 H12A H 0.3841 0.4911 0.1058 0.053 Uiso 1 1 calc R . . . .
 H12B H 0.5436 0.4037 0.1832 0.053 Uiso 1 1 calc R . . . .
 C17 C 0.6076(8) 0.2466(6) -0.2316(5) 0.0464(10) Uani 1 1 d . . . . .
 C14 C 0.2913(8) 0.0757(5) -0.2452(5) 0.0455(10) Uani 1 1 d . . . . .
 C13 C 0.2598(7) 0.2495(5) 0.0107(5) 0.0404(9) Uani 1 1 d . . . . .
 O1 O 0.2608(9) 0.6350(7) 0.8818(6) 0.0937(16) Uani 1 1 d . . . . .
 C16 C 0.4474(8) 0.0951(6) -0.3227(5) 0.0495(10) Uani 1 1 d . . . . .
 C10 C 0.2745(7) 0.4303(6) 0.2752(5) 0.0449(10) Uani 1 1 d . . . . .
 C15 C 0.0871(10) -0.0591(6) -0.2877(6) 0.0631(13) Uani 1 1 d . . . . .
 H15A H 0.0691 -0.1352 -0.3891 0.095 Uiso 1 1 calc GR . . . .
 H15B H -0.0477 -0.0201 -0.2896 0.095 Uiso 1 1 calc GR . . . .
 H15C H 0.1078 -0.1092 -0.2119 0.095 Uiso 1 1 calc GR . . . .
 C8 C 0.5371(9) 0.6931(6) 0.7572(6) 0.0530(11) Uani 1 1 d . . . . .
 H8A H 0.6795 0.6614 0.7767 0.064 Uiso 1 1 calc R . . . .
 H8B H 0.5719 0.7957 0.7462 0.064 Uiso 1 1 calc R . . . .
 C18 C 0.8122(9) 0.3246(7) -0.2654(6) 0.0595(12) Uani 1 1 d . . . . .
 H18A H 0.7630 0.3475 -0.3582 0.089 Uiso 1 1 calc GR . . . .
 H18B H 0.9110 0.2546 -0.2806 0.089 Uiso 1 1 calc GR . . . .
 H18C H 0.8943 0.4219 -0.1790 0.089 Uiso 1 1 calc GR . . . .
 C9 C 0.3691(8) 0.5715(6) 0.6045(5) 0.0487(10) Uani 1 1 d . . . . .
 H9A H 0.2211 0.5961 0.5881 0.058 Uiso 1 1 calc R . . . .
 H9B H 0.3474 0.4657 0.6089 0.058 Uiso 1 1 calc R . . . .
 C5 C 0.8231(9) 0.8020(7) 1.1089(7) 0.0675(15) Uani 1 1 d . U . . .
 H5A H 0.9073 0.8053 1.0340 0.081 Uiso 1 1 calc R . . . .
 H5B H 0.8005 0.6962 1.1132 0.081 Uiso 1 1 calc R . . . .
 C7 C 0.4472(10) 0.7104(7) 0.8950(6) 0.0591(13) Uani 1 1 d . U . . .
 C2 C 0.6738(14) 1.0730(9) 1.2789(8) 0.0815(18) Uani 1 1 d . U . . .
 H2A H 0.6952 1.1784 1.2734 0.098 Uiso 1 1 calc R . . . .
 H2B H 0.5896 1.0702 1.3539 0.098 Uiso 1 1 calc R . . . .
 C11 C 0.0567(10) 0.4848(10) 0.2390(8) 0.083(2) Uani 1 1 d . . . . .
 H11A H 0.0912 0.5806 0.2174 0.124 Uiso 1 1 calc GR . . . .
 H11B H -0.0026 0.5051 0.3272 0.124 Uiso 1 1 calc GR . . . .
 H11C H -0.0562 0.4032 0.1494 0.124 Uiso 1 1 calc GR . . . .
 C4 C 0.9674(14) 0.9187(14) 1.2655(9) 0.116(3) Uani 1 1 d . U . . .
 H4A H 0.9863 0.8605 1.3355 0.139 Uiso 1 1 calc R . . . .
 H4B H 1.1185 0.9559 1.2560 0.139 Uiso 1 1 calc R . . . .
 C6 C 0.5971(14) 0.8267(12) 1.0510(9) 0.113(3) Uani 1 1 d . U . . .
 C3 C 0.9028(18) 1.0491(11) 1.3379(13) 0.130(4) Uani 1 1 d . U . . .
 H3A H 1.0158 1.1406 1.3444 0.155 Uiso 1 1 calc R . . . .
 H3B H 0.9189 1.0544 1.4443 0.155 Uiso 1 1 calc R . . . .
 C1 C 0.5311(16) 0.9545(10) 1.1229(11) 0.123(4) Uani 1 1 d . . . . .
 H1A H 0.3809 0.9158 1.1328 0.148 Uiso 1 1 calc R . . . .
 H1B H 0.5093 1.0121 1.0524 0.148 Uiso 1 1 calc R . . . .
 H16 H 0.446(10) 0.014(7) -0.422(8) 0.063(16) Uiso 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
 S1 O3 1.441(4) . ?
 S1 O2 1.429(4) . ?
 S1 C10 1.800(4) . ?
 S1 C9 1.784(4) . ?
 N1 N2 1.388(5) . ?
 N1 C14 1.386(6) . ?
 N1 C13 1.395(6) . ?
 N2 C17 1.315(6) . ?
 O4 C13 1.200(5) . ?
 C12 H12A 0.9700 . ?
 C12 H12B 0.9700 . ?
 C12 C13 1.501(6) . ?
 C12 C10 1.519(6) . ?
 C17 C16 1.431(7) . ?
 C17 C18 1.489(7) . ?
 C14 C16 1.352(7) . ?
 C14 C15 1.485(7) . ?
 O1 C7 1.194(8) . ?
 C16 H16 0.99(7) . ?
 C10 C11 1.520(7) . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 0.9600 . ?
 C8 H8A 0.9700 . ?
 C8 H8B 0.9700 . ?
 C8 C9 1.525(7) . ?
 C8 C7 1.497(7) . ?
 C18 H18A 0.9600 . ?
 C18 H18B 0.9600 . ?
 C18 H18C 0.9600 . ?
 C9 H9A 0.9700 . ?
 C9 H9B 0.9700 . ?
 C5 H5A 0.9700 . ?
 C5 H5B 0.9700 . ?
 C5 C4 1.489(10) . ?
 C5 C6 1.465(8) . ?
 C7 C6 1.494(9) . ?
 C2 H2A 0.9700 . ?
 C2 H2B 0.9700 . ?
 C2 C3 1.481(12) . ?
 C2 C1 1.489(10) . ?
 C11 H11A 0.9600 . ?
 C11 H11B 0.9600 . ?
 C11 H11C 0.9600 . ?
 C4 H4A 0.9700 . ?
 C4 H4B 0.9700 . ?
 C4 C3 1.352(13) . ?
 C6 C1 1.337(11) . ?
 C3 H3A 0.9700 . ?
 C3 H3B 0.9700 . ?
 C1 H1A 0.9700 . ?
 C1 H1B 0.9700 . ?

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
 O3 S1 C10 108.1(2) . . ?
 O3 S1 C9 107.7(2) . . ?
 O2 S1 O3 117.7(3) . . ?
 O2 S1 C10 109.5(2) . . ?
 O2 S1 C9 108.2(2) . . ?
 C9 S1 C10 104.9(2) . . ?
 N2 N1 C13 119.3(3) . . ?
 C14 N1 N2 111.5(3) . . ?
 C14 N1 C13 129.1(4) . . ?
 C17 N2 N1 104.9(4) . . ?
 H12A C12 H12B 108.0 . . ?
 C13 C12 H12A 109.3 . . ?
 C13 C12 H12B 109.3 . . ?
 C13 C12 C10 111.5(3) . . ?
 C10 C12 H12A 109.3 . . ?
 C10 C12 H12B 109.3 . . ?
 N2 C17 C16 111.0(4) . . ?
 N2 C17 C18 120.7(4) . . ?
 C16 C17 C18 128.2(4) . . ?
 N1 C14 C15 124.7(4) . . ?
 C16 C14 N1 105.9(4) . . ?
 C16 C14 C15 129.5(5) . . ?
 N1 C13 C12 115.3(3) . . ?
 O4 C13 N1 120.4(4) . . ?
 O4 C13 C12 124.3(4) . . ?
 C17 C16 H16 129(3) . . ?
 C14 C16 C17 106.7(4) . . ?
 C14 C16 H16 124(3) . . ?
 C12 C10 S1 107.4(3) . . ?
 C12 C10 C11 112.4(4) . . ?
 C11 C10 S1 110.1(4) . . ?
 C14 C15 H15A 109.5 . . ?
 C14 C15 H15B 109.5 . . ?
 C14 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 H8A C8 H8B 107.7 . . ?
 C9 C8 H8A 108.9 . . ?
 C9 C8 H8B 108.9 . . ?
 C7 C8 H8A 108.9 . . ?
 C7 C8 H8B 108.9 . . ?
 C7 C8 C9 113.3(4) . . ?
 C17 C18 H18A 109.5 . . ?
 C17 C18 H18B 109.5 . . ?
 C17 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 S1 C9 H9A 110.0 . . ?
 S1 C9 H9B 110.0 . . ?
 C8 C9 S1 108.6(3) . . ?
 C8 C9 H9A 110.0 . . ?
 C8 C9 H9B 110.0 . . ?
 H9A C9 H9B 108.3 . . ?
 H5A C5 H5B 107.4 . . ?
 C4 C5 H5A 108.4 . . ?
 C4 C5 H5B 108.4 . . ?
 C6 C5 H5A 108.4 . . ?
 C6 C5 H5B 108.4 . . ?
 C6 C5 C4 115.6(6) . . ?
 O1 C7 C8 121.6(5) . . ?
 O1 C7 C6 120.4(6) . . ?
 C6 C7 C8 118.0(6) . . ?
 H2A C2 H2B 107.5 . . ?
 C3 C2 H2A 108.5 . . ?
 C3 C2 H2B 108.5 . . ?
 C3 C2 C1 115.1(7) . . ?
 C1 C2 H2A 108.5 . . ?
 C1 C2 H2B 108.5 . . ?
 C10 C11 H11A 109.5 . . ?
 C10 C11 H11B 109.5 . . ?
 C10 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C5 C4 H4A 107.1 . . ?
 C5 C4 H4B 107.1 . . ?
 H4A C4 H4B 106.8 . . ?
 C3 C4 C5 120.9(7) . . ?
 C3 C4 H4A 107.1 . . ?
 C3 C4 H4B 107.1 . . ?
 C5 C6 C7 116.8(6) . . ?
 C1 C6 C5 123.3(7) . . ?
 C1 C6 C7 119.5(6) . . ?
 C2 C3 H3A 106.7 . . ?
 C2 C3 H3B 106.7 . . ?
 C4 C3 C2 122.7(7) . . ?
 C4 C3 H3A 106.7 . . ?
 C4 C3 H3B 106.7 . . ?
 H3A C3 H3B 106.6 . . ?
 C2 C1 H1A 107.0 . . ?
 C2 C1 H1B 107.0 . . ?
 C6 C1 C2 121.5(7) . . ?
 C6 C1 H1A 107.0 . . ?
 C6 C1 H1B 107.0 . . ?
 H1A C1 H1B 106.7 . . ?

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
 C12 H12A O1 0.97 2.85 3.759(7) 155.7 1_554
 C12 H12B O3 0.97 2.47 2.980(6) 112.7 .
 C12 H12B O3 0.97 2.47 2.980(6) 112.7 .
 C12 H12B O3 0.97 2.47 2.980(6) 112.7 .
 C12 H12B O3 0.97 2.47 2.980(6) 112.7 .
 C12 H12B O3 0.97 2.47 2.980(6) 112.7 .
 C12 H12B O3 0.97 2.47 2.980(6) 112.7 .
 C15 H15B O4 0.96 2.62 2.867(7) 95.1 .
 C18 H18A O3 0.96 2.66 3.566(7) 157.0 1_554
 C18 H18A O3 0.96 2.66 3.566(7) 157.0 1_554
 C18 H18A O3 0.96 2.66 3.566(7) 157.0 1_554
 C18 H18A O3 0.96 2.66 3.566(7) 157.0 1_554
 C18 H18C O1 0.96 2.54 3.286(8) 134.4 1_654
 C18 H18C O1 0.96 2.54 3.286(8) 134.4 1_654
 C18 H18C O1 0.96 2.54 3.286(8) 134.4 1_654
 C18 H18C O1 0.96 2.54 3.286(8) 134.4 1_654
 C18 H18C O1 0.96 2.54 3.286(8) 134.4 1_654
 C18 H18C O1 0.96 2.54 3.286(8) 134.4 1_654
 C11 H11B O3 0.96 2.55 3.455(7) 156.8 1_455
 C11 H11B O3 0.96 2.55 3.455(7) 156.8 1_455
 C11 H11B O3 0.96 2.55 3.455(7) 156.8 1_455
 C11 H11B O3 0.96 2.55 3.455(7) 156.8 1_455
 C11 H11B O3 0.96 2.55 3.455(7) 156.8 1_455
 C11 H11B O3 0.96 2.55 3.455(7) 156.8 1_455
 C11 H11C O4 0.96 2.64 3.173(8) 115.0 .
 C11 H11C O4 0.96 2.64 3.173(8) 115.0 .
 C11 H11C O4 0.96 2.64 3.173(8) 115.0 .
 C11 H11C O4 0.96 2.64 3.173(8) 115.0 .
 C11 H11C O4 0.96 2.64 3.173(8) 115.0 .
 C16 H16 O2 0.99(7) 2.62(6) 3.494(6) 147(5) 1_544
 C16 H16 O2 0.99(7) 2.62(6) 3.494(6) 147(5) 1_544
 C16 H16 O2 0.99(7) 2.62(6) 3.494(6) 147(5) 1_544
 C16 H16 O2 0.99(7) 2.62(6) 3.494(6) 147(5) 1_544

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
 N1 N2 C17 C16 0.5(5) . . . . ?
 N1 N2 C17 C18 -180.0(4) . . . . ?
 N1 C14 C16 C17 0.2(5) . . . . ?
 O3 S1 C10 C12 -53.0(4) . . . . ?
 O3 S1 C10 C11 -175.6(4) . . . . ?
 O3 S1 C9 C8 64.6(4) . . . . ?
 N2 N1 C14 C16 0.1(5) . . . . ?
 N2 N1 C14 C15 -179.2(4) . . . . ?
 N2 N1 C13 O4 -179.3(4) . . . . ?
 N2 N1 C13 C12 -1.1(5) . . . . ?
 N2 C17 C16 C14 -0.5(5) . . . . ?
 O2 S1 C10 C12 76.4(4) . . . . ?
 O2 S1 C10 C11 -46.2(5) . . . . ?
 O2 S1 C9 C8 -63.6(4) . . . . ?
 C14 N1 N2 C17 -0.4(5) . . . . ?
 C14 N1 C13 O4 -2.6(7) . . . . ?
 C14 N1 C13 C12 175.6(4) . . . . ?
 C13 N1 N2 C17 176.9(4) . . . . ?
 C13 N1 C14 C16 -176.9(4) . . . . ?
 C13 N1 C14 C15 3.8(7) . . . . ?
 C13 C12 C10 S1 161.4(3) . . . . ?
 C13 C12 C10 C11 -77.4(6) . . . . ?
 O1 C7 C6 C5 121.9(9) . . . . ?
 O1 C7 C6 C1 -64.7(14) . . . . ?
 C10 S1 C9 C8 179.6(4) . . . . ?
 C10 C12 C13 N1 -177.0(4) . . . . ?
 C10 C12 C13 O4 1.1(6) . . . . ?
 C15 C14 C16 C17 179.4(5) . . . . ?
 C8 C7 C6 C5 -58.7(11) . . . . ?
 C8 C7 C6 C1 114.8(11) . . . . ?
 C18 C17 C16 C14 -179.9(5) . . . . ?
 C9 S1 C10 C12 -167.7(3) . . . . ?
 C9 S1 C10 C11 69.7(5) . . . . ?
 C9 C8 C7 O1 -0.4(8) . . . . ?
 C9 C8 C7 C6 -179.8(5) . . . . ?
 C5 C4 C3 C2 9(2) . . . . ?
 C5 C6 C1 C2 -7(2) . . . . ?
 C7 C8 C9 S1 173.9(4) . . . . ?
 C7 C6 C1 C2 179.5(10) . . . . ?
 C4 C5 C6 C7 -179.3(9) . . . . ?
 C4 C5 C6 C1 7.5(16) . . . . ?
 C6 C5 C4 C3 -8.0(17) . . . . ?
 C3 C2 C1 C6 7.0(18) . . . . ?
 C1 C2 C3 C4 -7.9(18) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
