data_xtest3

_chemical_formula_iucr              ?
_chemical_formula_sum            'C13 H16 N4 O3 S'
_chemical_formula_moiety         ?
_chemical_formula_weight         308.36                                  
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2y1'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'              '-x,y+1/2,-z'
_cell_length_a                   7.214(1)                                
_cell_length_b                   10.513(1)                               
_cell_length_c                   19.459(2)                               
_cell_angle_alpha                ?
_cell_angle_beta                 90.81(1)                                
_cell_angle_gamma                ?
_cell_formula_units_Z            4                                       
_cell_volume                     1475.7(5)                               
_diffrn_radiation_type           'MoK\a'
_diffrn_radiation_wavelength     0.71073                 
_exptl_absorpt_coefficient_mu    0.224                                   
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.388                                   
_cell_measurement_reflns_used    25                                      
_cell_measurement_theta_min      11.5                                    
_cell_measurement_theta_max      17.6                                    
_cell_measurement_temperature    293                                     
_chemical_compound_source        'slow evaporation'
_exptl_crystal_colour            'colourless'
_exptl_crystal_description       'rectangular'
_exptl_crystal_size_min          0.20                                    
_exptl_crystal_size_mid          0.50                                    
_exptl_crystal_size_max          0.50                                    
_exptl_crystal_size_rad          ?
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω-2θ'
_exptl_absorpt_correction_type   'empirical'
_exptl_absorpt_correction_T_min  0.979                                   
_exptl_absorpt_correction_T_max  0.999                                   
_diffrn_reflns_number            3224                                    
_reflns_number_total             3224                                    
_reflns_number_observed          2983                                    
_reflns_observed_criterion       I>2\s(I)                                
_diffrn_reflns_av_R_equivalents  0.021                                   
_diffrn_reflns_theta_max         24                                      
_diffrn_standards_number         3                                       
_diffrn_standards_interval_time  120                                     
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        -0.3                                   
_diffrn_reflns_limit_h_min       0                                       
_diffrn_reflns_limit_h_max       8                                       
_diffrn_reflns_limit_k_min       0                                       
_diffrn_reflns_limit_k_max       12                                      
_diffrn_reflns_limit_l_min       -22                                     
_diffrn_reflns_limit_l_max       22                                      
_refine_ls_hydrogen_treatment    'noref'
_refine_ls_structure_factor_coef F                                       
_refine_ls_R_factor_obs          0.021                                   
_refine_ls_wR_factor_obs         0.025                                   
_refine_ls_goodness_of_fit_obs   0.85                                    
_refine_ls_shift/esd_max         0.006                                   
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     378                                     
_refine_ls_number_reflns         2983                                    
_refine_ls_weighting_scheme      'unit'
_refine_diff_density_min         -0.23                                   
_refine_diff_density_max         0.15                                    
_atom_type_scat_source           'IntTabIV'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
                                    #_atom_site_U_iso_or_equiv
S7A .7491(1) .5 .85413(4) #4.18(5)
S7B .2198(1) .4325(1) .64001(4) #4.11(5)
O6\bA .8138(4) .7638(3) .9091(1) #6.8(2)
O6\bB .1598(4) .1663(3) .5878(1) #6.0(2)
O6\gA .8540(3) .8546(2) .8066(1) #5.0(1)
O6\gB .0629(3) .0877(3) .6886(1) #5.2(1)
O2\gA .4806(3) -.0522(2) .6564(1) # 5.6(2)
O2\gB .4093(3) 1.0031(3) .8353(1) # 6.2(2)
N1A .6701(3) .2931(3) .7800(1) #3.8(2)
N1B .2890(3) .6422(3) .7143(1) #3.8(2)
N3A .6625(3) .3042(3) .6570(1) #3.3(1)
N3B .2756(3) .6345(3) .8376(1) #3.8(2)
N2\aA .5761(3) .1227(3) .7147(1) # 4.0(2)
N2\aB .3469(3) .8203(3) .7786(1) # 4.4(2)
N4A .7319(3) .4787(3) .5930(1) #3.8(2)
N4B .2376(3) .4541(3) .9006(1) #4.0(2)
C8A .7189(4) .4162(3) .7782(1) #3.4(2)
C8B .2515(3) .5175(4) .7154(1) #3.4(2)
C9A .7430(3) .4922(3) .7205(1) #3.1(2)
C9B .2277(3) .4417(3) .7740(1) #3.2(2)
C5A .7805(4) .6217(3) .7399(2) #3.5(2)
C5B .1777(4) .3150(3) .7553(2) #3.7(2)
C6A .7880(4) .6392(3) .8085(2) #3.5(2)
C6B .1690(4) .2958(3) .6865(2) #3.7(2)
C6\aA .8188(4) .7562(4) .8479(2) #4.2(2)
C6\aB .1300(4) .1783(4) .6487(2) #4.4(2)
C6\dA .8865(5) .9754(4) .8412(2) #5.7(2)
C6\dB .0200(5) -.0314(4) .6553(2) # 6.2(2)
C2A .6410(4) .2477(3) .7165(2) #3.5(2)
C2B .3001(4) .6912(3) .7763(2) #3.7(2)
C4A .7144(4) .4273(4) .6555(1) #3.3(2)
C4B .2474(4) .5074(4) .8381(1) #3.3(2)
C2\bA .5466(4) .0551(4) .6576(2) #4.6(2)
C2\bB .3623(5) .8930(4) .8351(2) #5.3(2)
C10A .6714(4) .4072(3) .5313(1) #4.4(2)
C10B .2594(5) .3168(4) .9132(2) #5.1(2)
C11A .8177(5) .3177(4) .5048(2) #6.3(2)
C11B .0787(5) .2484(4) .9251(2) #6.5(2)
C12A .8118(4) .6047(3) .5797(2) #4.1(2)
C12B .2198(4) .5349(4) .9619(2) #5.0(2)
C13A .6630(5) .7063(4) .5718(2) #6.4(2)
C13B .4060(5) .5745(4) .9933(2) #7.6(3)
