 
data_ay23m 
# start Validation Reply Form
_vrf_PLAT431_ay23m        
;
PROBLEM:
PLAT431_ALERT_2_B This test reports on short intermolecular 
Halogen .. Donor/Acceptor atom-type distances.
RESPONSE:
An intermolecular interaction of sulfur atom with the bromide anion is 
seen in the crystal structure (J. Am. Chem. Soc.1977,99,pp 4860-4862). 
; 
 

_publ_requested_journal          'RSC Advances'
_publ_contact_author_name        'Dr. Ravindra M kumbhare'
_publ_contact_author_address     
;Fluoroorganics Division, Indian Institute of Chemical Technology(CSIR),
 Tarnaka Hyderabad 500607, India
;
loop_
_publ_author_name
_publ_author_address
'K. Appalanaidu'
;Fluoroorganics Division, Indian Institute of Chemical Technology(CSIR),
 Tarnaka Hyderabad 500607, India
;
'D. Tulshiram'
;Fluoroorganics Division, Indian Institute of Chemical Technology(CSIR),
 Tarnaka Hyderabad 500607, India
;
'Jagadeesh Babu Nanubolu'
;Centre for X-Ray Crystallography
CSIR-Indian Institute of Chemical Technology (IICT), 
Hyderabad-500007, India
;
'Ravindra M kumbhare'
;Fluoroorganics Division, Indian Institute of Chemical Technology(CSIR),
 Tarnaka Hyderabad 500607, India
;
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 (2Z)-N,3-dibutyl-4-(2-oxo-2H-chromen-3-yl)-2,3-
dihydro-1,3-thiazol-2-iminium bromide 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C20 H25 N2 O2 S, Br'  
_chemical_formula_sum 
 'C20 H25 Br N2 O2 S' 
_chemical_formula_weight          437.39 
 
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' 
 'Br'  'Br'  -0.2901   2.4595 
 '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' 
 
_symmetry_cell_setting           'Monoclinic'
_symmetry_space_group_name_H-M   'P 21/c  '
_symmetry_space_group_name_Hall  '-P 2ybc '
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    11.7828(8) 
_cell_length_b                    11.0859(7) 
_cell_length_c                    16.1335(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  93.1990(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      2104.1(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     5202
_cell_measurement_theta_min       2.23
_cell_measurement_theta_max       27.07
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             brown 
_exptl_crystal_size_max           0.35 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.381 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              904 
_exptl_absorpt_coefficient_mu     2.069 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.5313 
_exptl_absorpt_correction_T_max   0.8198 
_exptl_absorpt_process_details    'Bruker AXS SADABS program' 
 
_exptl_special_details 
; 
 Sheldrick,G.M.,(2003),University of gottingen,Germany 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             19639 
_diffrn_reflns_av_R_equivalents   0.0202 
_diffrn_reflns_av_sigmaI/netI     0.0148 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          1.73 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              3696 
_reflns_number_gt                 3291 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL' 
 
_refine_special_details 
; 
 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. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0513P)²+0.7023P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          3696 
_refine_ls_number_parameters      241 
_refine_ls_number_restraints      2 
_refine_ls_R_factor_all           0.0334 
_refine_ls_R_factor_gt            0.0293 
_refine_ls_wR_factor_ref          0.0827 
_refine_ls_wR_factor_gt           0.0797 
_refine_ls_goodness_of_fit_ref    1.040 
_refine_ls_restrained_S_all       1.041 
_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_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Br1 Br 0.315808(18) 0.04841(2) 0.517802(13) 0.04817(10) Uani 1 1 d . . . 
C1 C 0.69164(19) 0.05554(19) 0.85683(15) 0.0465(5) Uani 1 1 d . . . 
C2 C 0.66052(17) 0.18349(19) 0.85590(12) 0.0401(4) Uani 1 1 d . . . 
C3 C 0.73741(18) 0.26743(19) 0.88092(13) 0.0438(5) Uani 1 1 d . . . 
H3 H 0.7154 0.3479 0.8831 0.053 Uiso 1 1 calc R . . 
C4 C 0.85225(17) 0.2355(2) 0.90419(13) 0.0442(5) Uani 1 1 d . . . 
C5 C 0.88369(18) 0.1156(2) 0.89829(14) 0.0463(5) Uani 1 1 d . . . 
C6 C 0.9950(2) 0.0785(2) 0.91401(17) 0.0594(6) Uani 1 1 d . . . 
H6 H 1.0149 -0.0022 0.9087 0.071 Uiso 1 1 calc R . . 
C7 C 1.0755(2) 0.1632(3) 0.93761(17) 0.0656(7) Uani 1 1 d . . . 
H7 H 1.1506 0.1394 0.9483 0.079 Uiso 1 1 calc R . . 
C8 C 1.0470(2) 0.2820(3) 0.94570(17) 0.0670(7) Uani 1 1 d . . . 
H8 H 1.1024 0.3380 0.9624 0.080 Uiso 1 1 calc R . . 
C9 C 0.9365(2) 0.3190(2) 0.92928(16) 0.0584(6) Uani 1 1 d . . . 
H9 H 0.9176 0.3999 0.9349 0.070 Uiso 1 1 calc R . . 
C10 C 0.54083(16) 0.21534(18) 0.83555(13) 0.0399(4) Uani 1 1 d . . . 
C11 C 0.47572(18) 0.2781(2) 0.88478(13) 0.0459(5) Uani 1 1 d . . . 
H11 H 0.5011 0.3083 0.9363 0.055 Uiso 1 1 calc R . . 
C12 C 0.37462(16) 0.21684(18) 0.75535(13) 0.0401(4) Uani 1 1 d . . . 
C13 C 0.54055(17) 0.13619(19) 0.68678(13) 0.0431(5) Uani 1 1 d . . . 
H13A H 0.4930 0.0751 0.6593 0.052 Uiso 1 1 calc R . . 
H13B H 0.6118 0.0984 0.7051 0.052 Uiso 1 1 calc R . . 
C14 C 0.56399(19) 0.2347(2) 0.62515(14) 0.0508(5) Uani 1 1 d . . . 
H14A H 0.4920 0.2669 0.6030 0.061 Uiso 1 1 calc R . . 
H14B H 0.6022 0.1994 0.5793 0.061 Uiso 1 1 calc R . . 
C15 C 0.6359(2) 0.3382(2) 0.66052(16) 0.0610(6) Uani 1 1 d . . . 
H15A H 0.7058 0.3060 0.6864 0.073 Uiso 1 1 calc R . . 
H15B H 0.5951 0.3784 0.7032 0.073 Uiso 1 1 calc R . . 
C16 C 0.6651(4) 0.4300(3) 0.5951(3) 0.1000(12) Uani 1 1 d . . . 
H16A H 0.7098 0.3920 0.5546 0.150 Uiso 1 1 calc R . . 
H16B H 0.7077 0.4950 0.6210 0.150 Uiso 1 1 calc R . . 
H16C H 0.5964 0.4610 0.5684 0.150 Uiso 1 1 calc R . . 
C17 C 0.18533(18) 0.2388(2) 0.68655(18) 0.0578(6) Uani 1 1 d . . . 
H17A H 0.1731 0.2842 0.6354 0.069 Uiso 1 1 calc R . . 
H17B H 0.1746 0.2935 0.7324 0.069 Uiso 1 1 calc R . . 
C18 C 0.09947(19) 0.1408(2) 0.68815(17) 0.0584(6) Uani 1 1 d . . . 
H18A H 0.1109 0.0965 0.7398 0.070 Uiso 1 1 calc R . . 
H18B H 0.1114 0.0853 0.6430 0.070 Uiso 1 1 calc R . . 
C19 C -0.0224(2) 0.1861(3) 0.68036(19) 0.0714(8) Uani 1 1 d . . . 
H19A H -0.0372 0.2338 0.7290 0.086 Uiso 1 1 calc R . . 
H19B H -0.0314 0.2384 0.6322 0.086 Uiso 1 1 calc R . . 
C20 C -0.1084(3) 0.0858(4) 0.6719(3) 0.1032(13) Uani 1 1 d . . . 
H20A H -0.1072 0.0513 0.6174 0.155 Uiso 1 1 calc R . . 
H20B H -0.1828 0.1174 0.6802 0.155 Uiso 1 1 calc R . . 
H20C H -0.0901 0.0248 0.7127 0.155 Uiso 1 1 calc R . . 
H1N H 0.3227(19) 0.157(2) 0.6502(12) 0.046(6) Uiso 1 1 d D . . 
N1 N 0.48364(13) 0.18161(15) 0.76005(10) 0.0380(4) Uani 1 1 d . . . 
N2 N 0.30179(15) 0.19430(17) 0.69242(13) 0.0477(4) Uani 1 1 d D . . 
O1 O 0.62877(15) -0.02720(15) 0.84172(13) 0.0648(5) Uani 1 1 d . . . 
O2 O 0.80414(13) 0.02874(13) 0.87654(11) 0.0533(4) Uani 1 1 d . . . 
S1 S 0.33903(4) 0.29712(5) 0.84251(3) 0.04605(15) 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 1.196(3) . ? 
C1 O2 1.378(3) . ? 
C1 C2 1.465(3) . ? 
C2 C3 1.345(3) . ? 
C2 C10 1.473(3) . ? 
C3 C4 1.428(3) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.385(3) . ? 
C4 C9 1.400(3) . ? 
C5 O2 1.375(3) . ? 
C5 C6 1.384(3) . ? 
C6 C7 1.374(4) . ? 
C6 H6 0.9300 . ? 
C7 C8 1.367(4) . ? 
C7 H7 0.9300 . ? 
C8 C9 1.377(3) . ? 
C8 H8 0.9300 . ? 
C9 H9 0.9300 . ? 
C10 C11 1.331(3) . ? 
C10 N1 1.409(3) . ? 
C11 S1 1.727(2) . ? 
C11 H11 0.9300 . ? 
C12 N2 1.316(3) . ? 
C12 N1 1.341(2) . ? 
C12 S1 1.735(2) . ? 
C13 N1 1.480(3) . ? 
C13 C14 1.513(3) . ? 
C13 H13A 0.9700 . ? 
C13 H13B 0.9700 . ? 
C14 C15 1.519(3) . ? 
C14 H14A 0.9700 . ? 
C14 H14B 0.9700 . ? 
C15 C16 1.519(4) . ? 
C15 H15A 0.9700 . ? 
C15 H15B 0.9700 . ? 
C16 H16A 0.9600 . ? 
C16 H16B 0.9600 . ? 
C16 H16C 0.9600 . ? 
C17 N2 1.456(3) . ? 
C17 C18 1.486(3) . ? 
C17 H17A 0.9700 . ? 
C17 H17B 0.9700 . ? 
C18 C19 1.519(3) . ? 
C18 H18A 0.9700 . ? 
C18 H18B 0.9700 . ? 
C19 C20 1.506(4) . ? 
C19 H19A 0.9700 . ? 
C19 H19B 0.9700 . ? 
C20 H20A 0.9600 . ? 
C20 H20B 0.9600 . ? 
C20 H20C 0.9600 . ? 
N2 H1N 0.846(16) . ? 
 
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 O2 117.30(19) . . ? 
O1 C1 C2 126.1(2) . . ? 
O2 C1 C2 116.62(18) . . ? 
C3 C2 C1 120.19(19) . . ? 
C3 C2 C10 121.43(19) . . ? 
C1 C2 C10 118.06(18) . . ? 
C2 C3 C4 121.3(2) . . ? 
C2 C3 H3 119.3 . . ? 
C4 C3 H3 119.3 . . ? 
C5 C4 C9 117.8(2) . . ? 
C5 C4 C3 118.22(19) . . ? 
C9 C4 C3 123.9(2) . . ? 
O2 C5 C6 117.6(2) . . ? 
O2 C5 C4 120.56(19) . . ? 
C6 C5 C4 121.8(2) . . ? 
C7 C6 C5 118.7(2) . . ? 
C7 C6 H6 120.7 . . ? 
C5 C6 H6 120.7 . . ? 
C8 C7 C6 121.1(2) . . ? 
C8 C7 H7 119.5 . . ? 
C6 C7 H7 119.5 . . ? 
C7 C8 C9 120.2(2) . . ? 
C7 C8 H8 119.9 . . ? 
C9 C8 H8 119.9 . . ? 
C8 C9 C4 120.4(2) . . ? 
C8 C9 H9 119.8 . . ? 
C4 C9 H9 119.8 . . ? 
C11 C10 N1 113.00(18) . . ? 
C11 C10 C2 124.67(19) . . ? 
N1 C10 C2 122.32(17) . . ? 
C10 C11 S1 112.59(16) . . ? 
C10 C11 H11 123.7 . . ? 
S1 C11 H11 123.7 . . ? 
N2 C12 N1 124.73(19) . . ? 
N2 C12 S1 123.08(16) . . ? 
N1 C12 S1 112.18(14) . . ? 
N1 C13 C14 112.76(17) . . ? 
N1 C13 H13A 109.0 . . ? 
C14 C13 H13A 109.0 . . ? 
N1 C13 H13B 109.0 . . ? 
C14 C13 H13B 109.0 . . ? 
H13A C13 H13B 107.8 . . ? 
C13 C14 C15 114.66(19) . . ? 
C13 C14 H14A 108.6 . . ? 
C15 C14 H14A 108.6 . . ? 
C13 C14 H14B 108.6 . . ? 
C15 C14 H14B 108.6 . . ? 
H14A C14 H14B 107.6 . . ? 
C14 C15 C16 112.9(3) . . ? 
C14 C15 H15A 109.0 . . ? 
C16 C15 H15A 109.0 . . ? 
C14 C15 H15B 109.0 . . ? 
C16 C15 H15B 109.0 . . ? 
H15A C15 H15B 107.8 . . ? 
C15 C16 H16A 109.5 . . ? 
C15 C16 H16B 109.5 . . ? 
H16A C16 H16B 109.5 . . ? 
C15 C16 H16C 109.5 . . ? 
H16A C16 H16C 109.5 . . ? 
H16B C16 H16C 109.5 . . ? 
N2 C17 C18 113.0(2) . . ? 
N2 C17 H17A 109.0 . . ? 
C18 C17 H17A 109.0 . . ? 
N2 C17 H17B 109.0 . . ? 
C18 C17 H17B 109.0 . . ? 
H17A C17 H17B 107.8 . . ? 
C17 C18 C19 113.5(2) . . ? 
C17 C18 H18A 108.9 . . ? 
C19 C18 H18A 108.9 . . ? 
C17 C18 H18B 108.9 . . ? 
C19 C18 H18B 108.9 . . ? 
H18A C18 H18B 107.7 . . ? 
C20 C19 C18 113.1(3) . . ? 
C20 C19 H19A 109.0 . . ? 
C18 C19 H19A 109.0 . . ? 
C20 C19 H19B 109.0 . . ? 
C18 C19 H19B 109.0 . . ? 
H19A C19 H19B 107.8 . . ? 
C19 C20 H20A 109.5 . . ? 
C19 C20 H20B 109.5 . . ? 
H20A C20 H20B 109.5 . . ? 
C19 C20 H20C 109.5 . . ? 
H20A C20 H20C 109.5 . . ? 
H20B C20 H20C 109.5 . . ? 
C12 N1 C10 112.46(16) . . ? 
C12 N1 C13 121.96(16) . . ? 
C10 N1 C13 124.39(16) . . ? 
C12 N2 C17 123.9(2) . . ? 
C12 N2 H1N 120.5(16) . . ? 
C17 N2 H1N 115.5(16) . . ? 
C5 O2 C1 122.75(17) . . ? 
C11 S1 C12 89.72(10) . . ? 
 
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 174.4(2) . . . . ? 
O2 C1 C2 C3 -6.0(3) . . . . ? 
O1 C1 C2 C10 0.8(4) . . . . ? 
O2 C1 C2 C10 -179.66(18) . . . . ? 
C1 C2 C3 C4 3.7(3) . . . . ? 
C10 C2 C3 C4 177.15(19) . . . . ? 
C2 C3 C4 C5 1.7(3) . . . . ? 
C2 C3 C4 C9 178.8(2) . . . . ? 
C9 C4 C5 O2 177.9(2) . . . . ? 
C3 C4 C5 O2 -4.8(3) . . . . ? 
C9 C4 C5 C6 -1.9(3) . . . . ? 
C3 C4 C5 C6 175.4(2) . . . . ? 
O2 C5 C6 C7 -178.6(2) . . . . ? 
C4 C5 C6 C7 1.3(4) . . . . ? 
C5 C6 C7 C8 0.1(4) . . . . ? 
C6 C7 C8 C9 -0.7(4) . . . . ? 
C7 C8 C9 C4 0.0(4) . . . . ? 
C5 C4 C9 C8 1.3(4) . . . . ? 
C3 C4 C9 C8 -175.9(2) . . . . ? 
C3 C2 C10 C11 -51.6(3) . . . . ? 
C1 C2 C10 C11 122.0(2) . . . . ? 
C3 C2 C10 N1 128.2(2) . . . . ? 
C1 C2 C10 N1 -58.3(3) . . . . ? 
N1 C10 C11 S1 1.3(3) . . . . ? 
C2 C10 C11 S1 -178.98(17) . . . . ? 
N1 C13 C14 C15 57.5(3) . . . . ? 
C13 C14 C15 C16 175.5(3) . . . . ? 
N2 C17 C18 C19 -178.9(2) . . . . ? 
C17 C18 C19 C20 173.2(3) . . . . ? 
N2 C12 N1 C10 -178.3(2) . . . . ? 
S1 C12 N1 C10 1.8(2) . . . . ? 
N2 C12 N1 C13 13.7(3) . . . . ? 
S1 C12 N1 C13 -166.21(15) . . . . ? 
C11 C10 N1 C12 -2.0(3) . . . . ? 
C2 C10 N1 C12 178.22(19) . . . . ? 
C11 C10 N1 C13 165.68(19) . . . . ? 
C2 C10 N1 C13 -14.1(3) . . . . ? 
C14 C13 N1 C12 71.9(2) . . . . ? 
C14 C13 N1 C10 -94.7(2) . . . . ? 
N1 C12 N2 C17 -176.6(2) . . . . ? 
S1 C12 N2 C17 3.2(3) . . . . ? 
C18 C17 N2 C12 -115.0(3) . . . . ? 
C6 C5 O2 C1 -177.8(2) . . . . ? 
C4 C5 O2 C1 2.3(3) . . . . ? 
O1 C1 O2 C5 -177.4(2) . . . . ? 
C2 C1 O2 C5 3.0(3) . . . . ? 
C10 C11 S1 C12 -0.19(18) . . . . ? 
N2 C12 S1 C11 179.2(2) . . . . ? 
N1 C12 S1 C11 -0.96(16) . . . . ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.440 
_refine_diff_density_min   -0.187 
_refine_diff_density_rms    0.058 
