 
data_AX1838
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C12 H15 N O4 S' 
_chemical_formula_weight          269.31

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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/n'
_space_group_name_Hall            '-P 2yn'
 
_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.
;
 
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                    15.8628(9)
_cell_length_b                    10.9634(6)
_cell_length_c                    16.5749(9)
_cell_angle_alpha                 90
_cell_angle_beta                  117.6173(19)
_cell_angle_gamma                 90
_cell_volume                      2554.1(2)
_cell_formula_units_Z             8
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     9914
_cell_measurement_theta_min       2.43
_cell_measurement_theta_max       30.48
 
_exptl_crystal_description        prism
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.401          
_exptl_crystal_F_000              1136
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.432
_exptl_crystal_size_mid           0.382
_exptl_crystal_size_min           0.180
_exptl_absorpt_coefficient_mu     0.260
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.90
_exptl_absorpt_correction_T_max   0.96
_exptl_absorpt_process_details    'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'ω scans' 
_diffrn_detector_area_resol_mean  8.3333    
_diffrn_reflns_number             41588
_diffrn_reflns_av_unetI/netI      0.0185
_diffrn_reflns_av_R_equivalents   0.0272
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          1.469
_diffrn_reflns_theta_max          27.999
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              6172
_reflns_number_gt                 5292
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_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.
;
 
_computing_data_collection        'APEX2 (Bruker, 2014)' 
_computing_cell_refinement        'SAINT (Bruker, 2013)'
_computing_data_reduction         'SAINT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0504P)²+0.9869P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          6172
_refine_ls_number_parameters      339
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0428
_refine_ls_R_factor_gt            0.0351
_refine_ls_wR_factor_ref          0.0986
_refine_ls_wR_factor_gt           0.0912
_refine_ls_goodness_of_fit_ref    1.068
_refine_ls_restrained_S_all       1.068
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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 0.69245(9) 0.63574(12) 0.88735(9) 0.0217(3) Uani 1 1 d . . . . .
C2 C 0.74298(9) 0.72565(12) 0.95876(9) 0.0223(3) Uani 1 1 d . . . . .
C3 C 0.71065(10) 0.76604(13) 1.02215(9) 0.0250(3) Uani 1 1 d . . . . .
C4 C 0.72876(13) 0.91177(17) 1.13532(12) 0.0413(4) Uani 1 1 d . . . . .
H4A H 0.6597 0.9168 1.1123 0.062 Uiso 1 1 calc R U . . .
H4B H 0.7573 0.9921 1.1574 0.062 Uiso 1 1 calc R U . . .
H4C H 0.7555 0.8528 1.1854 0.062 Uiso 1 1 calc R U . . .
C5 C 0.91325(11) 0.86478(15) 1.05186(10) 0.0318(3) Uani 1 1 d . . . . .
H5A H 0.9743 0.8798 1.0523 0.048 Uiso 1 1 calc R U . . .
H5B H 0.9231 0.8118 1.1031 0.048 Uiso 1 1 calc R U . . .
H5C H 0.8858 0.9425 1.0574 0.048 Uiso 1 1 calc R U . . .
C6 C 0.90849(10) 0.67555(14) 0.94336(11) 0.0288(3) Uani 1 1 d . . . . .
H6A H 0.8764 0.6346 0.8842 0.043 Uiso 1 1 calc R U . . .
H6B H 0.9214 0.6163 0.9920 0.043 Uiso 1 1 calc R U . . .
H6C H 0.9686 0.7108 0.9511 0.043 Uiso 1 1 calc R U . . .
C7 C 0.55769(9) 0.48770(12) 0.83419(9) 0.0222(3) Uani 1 1 d . . . . .
C8 C 0.55237(10) 0.45448(13) 0.75054(9) 0.0260(3) Uani 1 1 d . . . . .
H8 H 0.5960 0.4871 0.7319 0.031 Uiso 1 1 calc R U . . .
C9 C 0.48207(11) 0.37276(14) 0.69489(10) 0.0309(3) Uani 1 1 d . . . . .
H9 H 0.4780 0.3503 0.6379 0.037 Uiso 1 1 calc R U . . .
C10 C 0.41807(11) 0.32374(14) 0.72102(11) 0.0333(3) Uani 1 1 d . . . . .
H10 H 0.3708 0.2678 0.6825 0.040 Uiso 1 1 calc R U . . .
C11 C 0.42369(11) 0.35712(14) 0.80379(11) 0.0319(3) Uani 1 1 d . . . . .
H11 H 0.3801 0.3238 0.8223 0.038 Uiso 1 1 calc R U . . .
C12 C 0.49227(10) 0.43869(14) 0.85965(10) 0.0273(3) Uani 1 1 d . . . . .
H12 H 0.4950 0.4617 0.9161 0.033 Uiso 1 1 calc R U . . .
C13 C 0.82866(9) 0.39038(12) 0.03745(9) 0.0211(3) Uani 1 1 d . . . . .
C14 C 0.75964(9) 0.29906(12) -0.01993(9) 0.0213(3) Uani 1 1 d . . . . .
C15 C 0.68073(10) 0.25921(13) -0.00623(9) 0.0241(3) Uani 1 1 d . . . . .
C16 C 0.55327(12) 0.12066(17) -0.04517(13) 0.0409(4) Uani 1 1 d . . . . .
H16A H 0.5738 0.0848 0.0152 0.061 Uiso 1 1 calc R U . . .
H16B H 0.5181 0.0596 -0.0920 0.061 Uiso 1 1 calc R U . . .
H16C H 0.5120 0.1909 -0.0529 0.061 Uiso 1 1 calc R U . . .
C17 C 0.81600(11) 0.33951(14) -0.15697(10) 0.0301(3) Uani 1 1 d . . . . .
H17A H 0.8738 0.3857 -0.1188 0.045 Uiso 1 1 calc R U . . .
H17B H 0.7616 0.3953 -0.1833 0.045 Uiso 1 1 calc R U . . .
H17C H 0.8234 0.2990 -0.2060 0.045 Uiso 1 1 calc R U . . .
C18 C 0.70296(10) 0.14416(15) -0.17516(10) 0.0301(3) Uani 1 1 d . . . . .
H18A H 0.7208 0.1200 -0.2221 0.045 Uiso 1 1 calc R U . . .
H18B H 0.6454 0.1946 -0.2027 0.045 Uiso 1 1 calc R U . . .
H18C H 0.6907 0.0711 -0.1482 0.045 Uiso 1 1 calc R U . . .
C19 C 0.86649(10) 0.52890(12) 0.16875(9) 0.0232(3) Uani 1 1 d . . . . .
C20 C 0.82474(11) 0.58321(14) 0.21736(10) 0.0301(3) Uani 1 1 d . . . . .
H20 H 0.7597 0.5676 0.2003 0.036 Uiso 1 1 calc R U . . .
C21 C 0.87665(13) 0.65976(15) 0.29026(11) 0.0373(4) Uani 1 1 d . . . . .
H21 H 0.8472 0.6959 0.3229 0.045 Uiso 1 1 calc R U . . .
C22 C 0.97143(13) 0.68367(16) 0.31571(11) 0.0398(4) Uani 1 1 d . . . . .
H22 H 1.0071 0.7366 0.3654 0.048 Uiso 1 1 calc R U . . .
C23 C 1.01350(13) 0.62960(17) 0.26807(11) 0.0408(4) Uani 1 1 d . . . . .
H23 H 1.0786 0.6454 0.2856 0.049 Uiso 1 1 calc R U . . .
C24 C 0.96212(11) 0.55210(15) 0.19458(10) 0.0325(3) Uani 1 1 d . . . . .
H24 H 0.9920 0.5155 0.1625 0.039 Uiso 1 1 calc R U . . .
H1 H 0.6218(14) 0.5860(18) 0.9452(14) 0.043(5) Uiso 1 1 d . . . . .
H2 H 0.7548(13) 0.4313(17) 0.0932(12) 0.033(5) Uiso 1 1 d . . . . .
N1 N 0.62517(8) 0.56893(11) 0.89661(8) 0.0231(2) Uani 1 1 d . . . . .
N2 N 0.80792(8) 0.45043(11) 0.09789(8) 0.0232(2) Uani 1 1 d . . . . .
O1 O 0.71052(7) 0.62257(10) 0.82265(7) 0.0279(2) Uani 1 1 d . . . . .
O2 O 0.65167(7) 0.71308(10) 1.03760(7) 0.0290(2) Uani 1 1 d . . . . .
O3 O 0.74907(8) 0.87288(11) 1.06298(8) 0.0376(3) Uani 1 1 d . . . . .
O4 O 0.81025(8) 0.87717(10) 0.87329(7) 0.0336(2) Uani 1 1 d . . . . .
O5 O 0.90228(7) 0.41033(9) 0.03126(7) 0.0269(2) Uani 1 1 d . . . . .
O6 O 0.65586(7) 0.30906(10) 0.04554(7) 0.0302(2) Uani 1 1 d . . . . .
O7 O 0.63534(8) 0.15981(11) -0.05380(8) 0.0370(3) Uani 1 1 d . . . . .
O8 O 0.88012(7) 0.15136(9) -0.04556(7) 0.0284(2) Uani 1 1 d . . . . .
S1 S 0.83456(2) 0.79290(3) 0.94849(2) 0.02234(9) Uani 1 1 d . . . . .
S2 S 0.79650(2) 0.22849(3) -0.08978(2) 0.02102(9) 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 O1 1.2402(17) . ?
C1 N1 1.3604(18) . ?
C1 C2 1.4614(19) . ?
C2 C3 1.4362(19) . ?
C2 S1 1.7067(14) . ?
C3 O2 1.2247(17) . ?
C3 O3 1.3487(18) . ?
C4 O3 1.4426(19) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 S1 1.7696(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 S1 1.7693(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.396(2) . ?
C7 C8 1.3977(19) . ?
C7 N1 1.4080(17) . ?
C8 C9 1.394(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 O5 1.2382(16) . ?
C13 N2 1.3605(17) . ?
C13 C14 1.4629(19) . ?
C14 C15 1.4396(18) . ?
C14 S2 1.7056(13) . ?
C15 O6 1.2266(17) . ?
C15 O7 1.3422(18) . ?
C16 O7 1.4396(18) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 S2 1.7711(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 S2 1.7641(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.392(2) . ?
C19 C24 1.395(2) . ?
C19 N2 1.4040(18) . ?
C20 C21 1.386(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N1 H1 0.85(2) . ?
N2 H2 0.836(18) . ?
O4 S1 1.4527(11) . ?
O8 S2 1.4527(10) . ?
 
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 C1 N1 122.87(13) . . ?
O1 C1 C2 121.27(12) . . ?
N1 C1 C2 115.86(12) . . ?
C3 C2 C1 123.56(12) . . ?
C3 C2 S1 123.30(11) . . ?
C1 C2 S1 112.54(10) . . ?
O2 C3 O3 121.21(13) . . ?
O2 C3 C2 124.97(13) . . ?
O3 C3 C2 113.78(12) . . ?
O3 C4 H4A 109.5 . . ?
O3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S1 C5 H5A 109.5 . . ?
S1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S1 C6 H6A 109.5 . . ?
S1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 119.20(13) . . ?
C12 C7 N1 116.09(12) . . ?
C8 C7 N1 124.71(13) . . ?
C9 C8 C7 119.06(14) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 C8 121.37(14) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 119.25(14) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 120.35(14) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 120.77(14) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
O5 C13 N2 122.33(13) . . ?
O5 C13 C14 121.16(12) . . ?
N2 C13 C14 116.50(12) . . ?
C15 C14 C13 123.27(12) . . ?
C15 C14 S2 124.48(10) . . ?
C13 C14 S2 111.28(10) . . ?
O6 C15 O7 120.92(13) . . ?
O6 C15 C14 124.07(13) . . ?
O7 C15 C14 115.00(12) . . ?
O7 C16 H16A 109.5 . . ?
O7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S2 C18 H18A 109.5 . . ?
S2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 119.06(13) . . ?
C20 C19 N2 116.01(13) . . ?
C24 C19 N2 124.90(13) . . ?
C21 C20 C19 120.93(15) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.17(15) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.23(15) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 121.23(16) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 119.37(15) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C1 N1 C7 128.80(12) . . ?
C1 N1 H1 112.7(14) . . ?
C7 N1 H1 118.2(14) . . ?
C13 N2 C19 128.34(12) . . ?
C13 N2 H2 112.8(13) . . ?
C19 N2 H2 118.6(13) . . ?
C3 O3 C4 116.79(13) . . ?
C15 O7 C16 116.57(12) . . ?
O4 S1 C2 117.43(7) . . ?
O4 S1 C6 109.85(7) . . ?
C2 S1 C6 107.73(7) . . ?
O4 S1 C5 109.58(7) . . ?
C2 S1 C5 110.29(7) . . ?
C6 S1 C5 100.64(8) . . ?
O8 S2 C14 116.21(6) . . ?
O8 S2 C18 109.36(7) . . ?
C14 S2 C18 110.90(7) . . ?
O8 S2 C17 109.42(7) . . ?
C14 S2 C17 109.26(7) . . ?
C18 S2 C17 100.54(8) . . ?
 
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
O1 C1 C2 C3 164.28(13) . . . . ?
N1 C1 C2 C3 -15.54(19) . . . . ?
O1 C1 C2 S1 -7.00(17) . . . . ?
N1 C1 C2 S1 173.18(10) . . . . ?
C1 C2 C3 O2 17.1(2) . . . . ?
S1 C2 C3 O2 -172.53(12) . . . . ?
C1 C2 C3 O3 -160.75(13) . . . . ?
S1 C2 C3 O3 9.61(18) . . . . ?
C12 C7 C8 C9 -0.3(2) . . . . ?
N1 C7 C8 C9 179.89(13) . . . . ?
C7 C8 C9 C10 -0.3(2) . . . . ?
C8 C9 C10 C11 0.4(2) . . . . ?
C9 C10 C11 C12 0.1(2) . . . . ?
C10 C11 C12 C7 -0.8(2) . . . . ?
C8 C7 C12 C11 0.8(2) . . . . ?
N1 C7 C12 C11 -179.34(13) . . . . ?
O5 C13 C14 C15 170.25(13) . . . . ?
N2 C13 C14 C15 -9.10(19) . . . . ?
O5 C13 C14 S2 1.06(17) . . . . ?
N2 C13 C14 S2 -178.29(10) . . . . ?
C13 C14 C15 O6 10.7(2) . . . . ?
S2 C14 C15 O6 178.48(11) . . . . ?
C13 C14 C15 O7 -168.20(12) . . . . ?
S2 C14 C15 O7 -0.43(19) . . . . ?
C24 C19 C20 C21 0.2(2) . . . . ?
N2 C19 C20 C21 178.28(14) . . . . ?
C19 C20 C21 C22 0.2(2) . . . . ?
C20 C21 C22 C23 -0.5(3) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C20 C19 C24 C23 -0.4(2) . . . . ?
N2 C19 C24 C23 -178.20(15) . . . . ?
C22 C23 C24 C19 0.0(3) . . . . ?
O1 C1 N1 C7 -8.5(2) . . . . ?
C2 C1 N1 C7 171.27(13) . . . . ?
C12 C7 N1 C1 -175.21(13) . . . . ?
C8 C7 N1 C1 4.6(2) . . . . ?
O5 C13 N2 C19 -9.0(2) . . . . ?
C14 C13 N2 C19 170.35(13) . . . . ?
C20 C19 N2 C13 176.69(13) . . . . ?
C24 C19 N2 C13 -5.4(2) . . . . ?
O2 C3 O3 C4 9.2(2) . . . . ?
C2 C3 O3 C4 -172.80(13) . . . . ?
O6 C15 O7 C16 3.9(2) . . . . ?
C14 C15 O7 C16 -177.14(13) . . . . ?
C3 C2 S1 O4 -100.56(13) . . . . ?
C1 C2 S1 O4 70.75(12) . . . . ?
C3 C2 S1 C6 134.86(12) . . . . ?
C1 C2 S1 C6 -53.83(12) . . . . ?
C3 C2 S1 C5 25.91(14) . . . . ?
C1 C2 S1 C5 -162.78(10) . . . . ?
C15 C14 S2 O8 -101.78(13) . . . . ?
C13 C14 S2 O8 67.26(11) . . . . ?
C15 C14 S2 C18 23.92(14) . . . . ?
C13 C14 S2 C18 -167.05(10) . . . . ?
C15 C14 S2 C17 133.84(12) . . . . ?
C13 C14 S2 C17 -57.12(11) . . . . ?
 
_refine_diff_density_max    0.405
_refine_diff_density_min   -0.312
_refine_diff_density_rms    0.052



