data_180319p101_0m_a
_audit_creation_date             2018-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_publ_contact_author_address     ?
_publ_contact_author_email       ?
_publ_contact_author_id_orcid    ?
_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. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C23 H22 N2 O4 S2'
_chemical_formula_sum            'C23 H22 N2 O4 S2'
_chemical_formula_weight         454.54
_exptl_crystal_recrystallization_method 
'Crystallised from diethyl ether at room temperature'
_chemical_melting_point          ?
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      100.0
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 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration .
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                   16.3450(9)
_cell_length_b                   5.8676(3)
_cell_length_c                   22.6535(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.778(3)
_cell_angle_gamma                90
_cell_volume                     2134.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6880
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1345 before and 0.0768 after correction. 
The Ratio of minimum to maximum transmission is 0.6786. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             952
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26856
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         2.414
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Quest'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I/mS high brilliance'
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3171
_reflns_number_total             4541
_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 Apex3, 2017'
_computing_data_collection       'Bruker Apex3, 2017'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.047
_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)+(0.0624P)²+0.8804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1344
_refine_special_details          
;
All H atoms were refined using a riding model, with a common U restrained
to be 1.2 (1.5 for methyl groups) times the equivalent isotropic displacement
parameter of the parent atom. 

Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_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 Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C15(H15),
 C16(H16), C18(H18), C19(H19), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C21(H21A,H21B,H21C)
;
_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 0.82650(4) 0.26034(10) 0.49389(3) 0.03213(18) Uani 1 1 d . . . . .
S2 S 0.62978(4) 0.52502(10) 0.32121(3) 0.03378(19) Uani 1 1 d . . . . .
O1 O 0.86989(11) 0.4421(3) 0.52833(9) 0.0387(5) Uani 1 1 d . . . . .
O2 O 0.78816(10) 0.0875(3) 0.52452(8) 0.0356(4) Uani 1 1 d . . . . .
O3 O 0.67608(12) 0.7242(3) 0.34213(9) 0.0410(5) Uani 1 1 d . . . . .
O4 O 0.54716(12) 0.5399(3) 0.28769(9) 0.0449(5) Uani 1 1 d . . . . .
N1 N 0.75746(13) 0.3854(3) 0.44106(10) 0.0319(5) Uani 1 1 d . . . . .
N2 N 0.62078(12) 0.3754(3) 0.38254(9) 0.0286(5) Uani 1 1 d . . . . .
C1 C 0.48182(14) 0.2103(4) 0.39656(10) 0.0250(5) Uani 1 1 d . . . . .
C2 C 0.42244(16) 0.0394(4) 0.38259(11) 0.0295(5) Uani 1 1 d . . . . .
H2 H 0.435664 -0.094968 0.362930 0.035 Uiso 1 1 calc R . . . .
C3 C 0.34424(16) 0.0630(4) 0.39706(11) 0.0316(6) Uani 1 1 d . . . . .
H3 H 0.304478 -0.056017 0.387916 0.038 Uiso 1 1 calc R . . . .
C4 C 0.32391(15) 0.2597(4) 0.42481(11) 0.0301(5) Uani 1 1 d . . . . .
H4 H 0.270414 0.275577 0.435028 0.036 Uiso 1 1 calc R . . . .
C5 C 0.38195(16) 0.4330(4) 0.43758(11) 0.0323(6) Uani 1 1 d . . . . .
H5 H 0.367776 0.569506 0.455855 0.039 Uiso 1 1 calc R . . . .
C6 C 0.46099(16) 0.4084(4) 0.42379(11) 0.0295(5) Uani 1 1 d . . . . .
H6 H 0.500729 0.527395 0.433031 0.035 Uiso 1 1 calc R . . . .
C7 C 0.56805(15) 0.1682(4) 0.38494(11) 0.0273(5) Uani 1 1 d . . . . .
H7 H 0.567346 0.067583 0.349222 0.033 Uiso 1 1 calc R . . . .
C8 C 0.63533(14) 0.0908(4) 0.43961(11) 0.0272(5) Uani 1 1 d . . . . .
H8A H 0.616766 0.097205 0.478745 0.033 Uiso 1 1 calc R . . . .
H8B H 0.661683 -0.057501 0.433874 0.033 Uiso 1 1 calc R . . . .
C9 C 0.68507(15) 0.2959(4) 0.42656(11) 0.0282(5) Uani 1 1 d . . . . .
C10 C 0.89239(15) 0.1299(4) 0.45114(12) 0.0321(6) Uani 1 1 d . . . . .
C11 C 0.87358(16) -0.0836(4) 0.42653(13) 0.0380(6) Uani 1 1 d . . . . .
H11 H 0.825704 -0.163357 0.433523 0.046 Uiso 1 1 calc R . . . .
C12 C 0.92552(16) -0.1797(5) 0.39155(14) 0.0402(7) Uani 1 1 d . . . . .
H12 H 0.912615 -0.326396 0.374601 0.048 Uiso 1 1 calc R . . . .
C13 C 0.99577(16) -0.0677(4) 0.38061(13) 0.0359(6) Uani 1 1 d . . . . .
C14 C 1.05108(19) -0.1726(5) 0.34198(14) 0.0472(7) Uani 1 1 d . . . . .
H14A H 1.047598 -0.083268 0.305032 0.071 Uiso 1 1 calc GR . . . .
H14B H 1.032974 -0.329224 0.331776 0.071 Uiso 1 1 calc GR . . . .
H14C H 1.108745 -0.173575 0.363929 0.071 Uiso 1 1 calc GR . . . .
C15 C 1.01442(16) 0.1455(4) 0.40694(13) 0.0369(6) Uani 1 1 d . . . . .
H15 H 1.063156 0.223270 0.400875 0.044 Uiso 1 1 calc R . . . .
C16 C 0.96342(16) 0.2454(4) 0.44159(12) 0.0336(6) Uani 1 1 d . . . . .
H16 H 0.976504 0.391550 0.458827 0.040 Uiso 1 1 calc R . . . .
C17 C 0.68906(15) 0.3465(4) 0.28437(11) 0.0296(5) Uani 1 1 d . . . . .
C18 C 0.64989(16) 0.1761(4) 0.24660(11) 0.0323(6) Uani 1 1 d . . . . .
H18 H 0.590840 0.166593 0.237629 0.039 Uiso 1 1 calc R . . . .
C19 C 0.69767(17) 0.0216(4) 0.22243(11) 0.0333(6) Uani 1 1 d . . . . .
H19 H 0.671124 -0.093418 0.196109 0.040 Uiso 1 1 calc R . . . .
C20 C 0.78387(17) 0.0309(4) 0.23580(11) 0.0329(6) Uani 1 1 d . . . . .
C21 C 0.83526(19) -0.1437(5) 0.21026(14) 0.0454(7) Uani 1 1 d . . . . .
H21A H 0.811140 -0.295341 0.212971 0.068 Uiso 1 1 calc GR . . . .
H21B H 0.892426 -0.141547 0.233118 0.068 Uiso 1 1 calc GR . . . .
H21C H 0.835640 -0.107582 0.168070 0.068 Uiso 1 1 calc GR . . . .
C22 C 0.82169(17) 0.2030(5) 0.27345(12) 0.0375(6) Uani 1 1 d . . . . .
H22 H 0.880732 0.213112 0.282134 0.045 Uiso 1 1 calc R . . . .
C23 C 0.77523(16) 0.3594(4) 0.29841(12) 0.0358(6) Uani 1 1 d . . . . .
H23 H 0.801798 0.474136 0.324807 0.043 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 O1 1.4290(19) . ?
S1 O2 1.4371(18) . ?
S1 N1 1.655(2) . ?
S1 C10 1.753(3) . ?
S2 O3 1.4245(19) . ?
S2 O4 1.423(2) . ?
S2 N2 1.673(2) . ?
S2 C17 1.742(3) . ?
N1 C9 1.280(3) . ?
N2 C7 1.497(3) . ?
N2 C9 1.387(3) . ?
C1 C2 1.390(3) . ?
C1 C6 1.388(3) . ?
C1 C7 1.502(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(4) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.562(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.512(3) . ?
C10 C11 1.383(3) . ?
C10 C16 1.396(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(4) . ?
C13 C14 1.502(4) . ?
C13 C15 1.395(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.378(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(4) . ?
C17 C23 1.387(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C20 C21 1.507(4) . ?
C20 C22 1.390(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.378(4) . ?
C23 H23 0.9500 . ?

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
O1 S1 O2 118.67(12) . . ?
O1 S1 N1 105.40(11) . . ?
O1 S1 C10 109.51(11) . . ?
O2 S1 N1 111.22(10) . . ?
O2 S1 C10 109.09(11) . . ?
N1 S1 C10 101.55(12) . . ?
O3 S2 N2 106.14(11) . . ?
O3 S2 C17 110.14(12) . . ?
O4 S2 O3 121.29(12) . . ?
O4 S2 N2 104.68(11) . . ?
O4 S2 C17 109.79(12) . . ?
N2 S2 C17 103.03(10) . . ?
C9 N1 S1 118.45(17) . . ?
C7 N2 S2 126.65(16) . . ?
C9 N2 S2 126.94(17) . . ?
C9 N2 C7 93.69(17) . . ?
C2 C1 C7 118.7(2) . . ?
C6 C1 C2 119.1(2) . . ?
C6 C1 C7 122.1(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.1(2) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
N2 C7 C1 115.99(19) . . ?
N2 C7 H7 111.7 . . ?
N2 C7 C8 86.59(17) . . ?
C1 C7 H7 111.7 . . ?
C1 C7 C8 117.0(2) . . ?
C8 C7 H7 111.7 . . ?
C7 C8 H8A 114.2 . . ?
C7 C8 H8B 114.2 . . ?
H8A C8 H8B 111.4 . . ?
C9 C8 C7 86.44(17) . . ?
C9 C8 H8A 114.2 . . ?
C9 C8 H8B 114.2 . . ?
N1 C9 N2 125.9(2) . . ?
N1 C9 C8 141.4(2) . . ?
N2 C9 C8 92.62(19) . . ?
C11 C10 S1 120.33(19) . . ?
C11 C10 C16 120.4(2) . . ?
C16 C10 S1 119.25(19) . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.1(2) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(2) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 121.3(2) . . ?
C12 C13 C15 118.1(2) . . ?
C15 C13 C14 120.6(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15 119.4 . . ?
C16 C15 C13 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C10 C16 H16 120.3 . . ?
C15 C16 C10 119.4(2) . . ?
C15 C16 H16 120.3 . . ?
C18 C17 S2 119.6(2) . . ?
C23 C17 S2 119.29(19) . . ?
C23 C17 C18 120.7(2) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(2) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.1(2) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 120.4(2) . . ?
C19 C20 C22 118.7(2) . . ?
C22 C20 C21 120.9(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22 119.3 . . ?
C23 C22 C20 121.3(2) . . ?
C23 C22 H22 119.3 . . ?
C17 C23 H23 120.5 . . ?
C22 C23 C17 118.9(2) . . ?
C22 C23 H23 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C9 N2 -178.53(18) . . . . ?
S1 N1 C9 C8 -3.8(4) . . . . ?
S1 C10 C11 C12 178.2(2) . . . . ?
S1 C10 C16 C15 -178.6(2) . . . . ?
S2 N2 C7 C1 -92.3(2) . . . . ?
S2 N2 C7 C8 149.26(18) . . . . ?
S2 N2 C9 N1 27.4(4) . . . . ?
S2 N2 C9 C8 -149.30(18) . . . . ?
S2 C17 C18 C19 -173.54(18) . . . . ?
S2 C17 C23 C22 173.8(2) . . . . ?
O1 S1 N1 C9 -141.2(2) . . . . ?
O1 S1 C10 C11 163.0(2) . . . . ?
O1 S1 C10 C16 -17.8(3) . . . . ?
O2 S1 N1 C9 -11.3(2) . . . . ?
O2 S1 C10 C11 31.6(3) . . . . ?
O2 S1 C10 C16 -149.2(2) . . . . ?
O3 S2 N2 C7 171.34(19) . . . . ?
O3 S2 N2 C9 -57.4(2) . . . . ?
O3 S2 C17 C18 -162.50(19) . . . . ?
O3 S2 C17 C23 24.8(2) . . . . ?
O4 S2 N2 C7 41.9(2) . . . . ?
O4 S2 N2 C9 173.2(2) . . . . ?
O4 S2 C17 C18 -26.5(2) . . . . ?
O4 S2 C17 C23 160.9(2) . . . . ?
N1 S1 C10 C11 -85.9(2) . . . . ?
N1 S1 C10 C16 93.3(2) . . . . ?
N2 S2 C17 C18 84.6(2) . . . . ?
N2 S2 C17 C23 -88.1(2) . . . . ?
N2 C7 C8 C9 -5.74(16) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C1 C7 C8 C9 -123.3(2) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
C2 C1 C7 N2 161.8(2) . . . . ?
C2 C1 C7 C8 -98.2(3) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C6 C1 C2 C3 -1.8(3) . . . . ?
C6 C1 C7 N2 -21.9(3) . . . . ?
C6 C1 C7 C8 78.1(3) . . . . ?
C7 N2 C9 N1 170.2(2) . . . . ?
C7 N2 C9 C8 -6.46(19) . . . . ?
C7 C1 C2 C3 174.7(2) . . . . ?
C7 C1 C6 C5 -175.4(2) . . . . ?
C7 C8 C9 N1 -169.5(3) . . . . ?
C7 C8 C9 N2 6.19(18) . . . . ?
C9 N2 C7 C1 124.7(2) . . . . ?
C9 N2 C7 C8 6.26(18) . . . . ?
C10 S1 N1 C9 104.6(2) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C11 C10 C16 C15 0.6(4) . . . . ?
C11 C12 C13 C14 -179.3(3) . . . . ?
C11 C12 C13 C15 1.3(4) . . . . ?
C12 C13 C15 C16 -1.7(4) . . . . ?
C13 C15 C16 C10 0.8(4) . . . . ?
C14 C13 C15 C16 178.8(3) . . . . ?
C16 C10 C11 C12 -1.0(4) . . . . ?
C17 S2 N2 C7 -72.9(2) . . . . ?
C17 S2 N2 C9 58.4(2) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C18 C17 C23 C22 1.2(4) . . . . ?
C18 C19 C20 C21 178.3(2) . . . . ?
C18 C19 C20 C22 -1.3(4) . . . . ?
C19 C20 C22 C23 1.5(4) . . . . ?
C20 C22 C23 C17 -1.5(4) . . . . ?
C21 C20 C22 C23 -178.1(3) . . . . ?
C23 C17 C18 C19 -1.0(4) . . . . ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a 400 micro/m MITEGEN holder in perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'

