# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Febuxostat-ortho-SC
_database_code_depnum_ccdc_archive 'CCDC 2357128'
loop_
_audit_author_name
_audit_author_address
'Mihaela Pop'
;TeraCrystal
Romania
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled Apr  3 2018 11:26:26 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Febuxostat
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H16 N2 O3 S'
_chemical_formula_sum            'C16 H16 N2 O3 S'
_chemical_formula_weight         316.37
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   8.9872(6)
_cell_length_b                   13.7547(9)
_cell_length_c                   26.5649(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3283.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1618
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.9110
_cell_measurement_theta_min      3.3160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.16a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7338
_diffrn_reflns_point_group_measured_fraction_full 0.762
_diffrn_reflns_point_group_measured_fraction_max 0.742
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.496
_diffrn_reflns_theta_min         3.327
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.4335
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  64.00   2.00    7.63    --    0.00  57.00  90.00   16
  2  ω     -2.00  26.00   2.00    7.63    --    0.00  57.00  90.00   14
  3  ω    -66.00 -24.00   2.00    7.63    --    0.00 -57.00  30.00   21
  4  ω     77.00 113.00   2.00   30.55    --   54.00  57.00  90.00   18
  5  ω     70.00  96.00   2.00   30.55    --   54.00  57.00 -90.00   13
  6  ω     26.00 112.00   2.00   30.55    --   54.00-126.00-180.00   43
  7  ω     33.00  61.00   2.00   30.55    --   54.00  57.00  30.00   14
  8  ω     73.00 123.00   2.00   30.55    --   54.00  57.00  30.00   25
  9  ω     86.00 178.00   2.00   30.55    --  108.00  50.00 -30.00   46
 10  ω     49.00  87.00   2.00   30.55    --  108.00 -92.00  60.00   19
 11  ω     72.00 100.00   2.00   30.55    --  108.00 -92.00 -60.00   14
 12  ω     36.00 112.00   2.00   30.55    --  108.00-112.00-120.00   38
 13  ω     93.00 159.00   2.00   30.55    --  108.00  50.00 -90.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.477
_reflns_Friedel_fraction_full    0.514
_reflns_Friedel_fraction_max     0.490
_reflns_number_gt                2985
_reflns_number_total             4652
_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       'CrysAlisPro 1.171.41.16a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.16a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.16a (Rigaku OD, 2019)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 758 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.34(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4652
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0705P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1689
_refine_special_details          ?
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C13A(H13A)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C7A(H7AA,H7AB)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C4(H4), C4A(H4A), C2A(H2A), C9A(H9A)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C15A(H15D,H15E,
 H15F), C14A(H14D,H14E,H14F), C16A(H16D,H16E,H16F)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1A(H1A)
;
_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 0.1943(2) 0.21987(17) 0.00426(8) 0.0630(6) Uani 1 1 d . . . . .
N2 N 0.2401(8) 0.3976(5) -0.0190(3) 0.0639(18) Uani 1 1 d . . . . .
O3 O 0.6573(7) 0.2397(4) -0.1954(2) 0.0688(17) Uani 1 1 d . . . . .
C2 C 0.4490(9) 0.3609(5) -0.0988(3) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.4351 0.4248 -0.0882 0.069 Uiso 1 1 calc R . . . .
C11 C 0.0051(10) 0.2843(8) 0.0796(3) 0.061(2) Uani 1 1 d . . . . .
C1 C 0.3752(8) 0.2857(6) -0.0732(3) 0.052(2) Uani 1 1 d . . . . .
O1 O -0.0119(8) 0.1904(5) 0.0858(2) 0.083(2) Uani 1 1 d . . . . .
H1 H -0.0540 0.1801 0.1126 0.125 Uiso 1 1 calc GR . . . .
O2 O -0.0582(7) 0.3469(5) 0.1057(2) 0.0793(18) Uani 1 1 d . . . . .
C10 C 0.1432(9) 0.3988(7) 0.0212(3) 0.064(2) Uani 1 1 d . . . . .
C9 C 0.4044(8) 0.1910(6) -0.0899(3) 0.058(2) Uani 1 1 d . . . . .
H9 H 0.3607 0.1389 -0.0731 0.070 Uiso 1 1 calc R . . . .
C3 C 0.2772(8) 0.3083(6) -0.0311(3) 0.053(2) Uani 1 1 d . . . . .
C4 C 0.4953(9) 0.1731(6) -0.1300(3) 0.060(2) Uani 1 1 d . . . . .
H4 H 0.5100 0.1092 -0.1404 0.072 Uiso 1 1 calc R . . . .
C5 C 0.5663(9) 0.2479(6) -0.1559(3) 0.055(2) Uani 1 1 d . . . . .
C12 C 0.1057(8) 0.3088(7) 0.0392(3) 0.061(2) Uani 1 1 d . . . . .
C6 C 0.5402(9) 0.3428(6) -0.1385(3) 0.057(2) Uani 1 1 d . . . . .
C13 C 0.7906(11) 0.1575(7) -0.2604(4) 0.081(3) Uani 1 1 d . . . . .
H13 H 0.8813 0.1910 -0.2495 0.098 Uiso 1 1 calc R . . . .
C7 C 0.6906(9) 0.1445(6) -0.2145(3) 0.066(2) Uani 1 1 d . . . . .
H7A H 0.5996 0.1112 -0.2239 0.079 Uiso 1 1 calc R . . . .
H7B H 0.7410 0.1062 -0.1890 0.079 Uiso 1 1 calc R . . . .
C8 C 0.6083(11) 0.4236(7) -0.1651(3) 0.069(2) Uani 1 1 d . . . . .
C14 C 0.0879(12) 0.4950(7) 0.0395(4) 0.094(3) Uani 1 1 d . . . . .
H14A H 0.1582 0.5220 0.0628 0.141 Uiso 1 1 calc GR . . . .
H14B H -0.0063 0.4865 0.0560 0.141 Uiso 1 1 calc GR . . . .
H14C H 0.0761 0.5383 0.0114 0.141 Uiso 1 1 calc GR . . . .
N1 N 0.6559(11) 0.4888(6) -0.1851(3) 0.111(3) Uani 1 1 d . . . . .
C15 C 0.8347(14) 0.0565(9) -0.2800(5) 0.122(4) Uani 1 1 d . . . . .
H15A H 0.8730 0.0182 -0.2527 0.183 Uiso 1 1 calc GR . . . .
H15B H 0.9098 0.0632 -0.3054 0.183 Uiso 1 1 calc GR . . . .
H15C H 0.7489 0.0250 -0.2940 0.183 Uiso 1 1 calc GR . . . .
C16 C 0.7158(16) 0.2192(10) -0.2999(5) 0.116(4) Uani 1 1 d . . . . .
H16A H 0.6333 0.1842 -0.3140 0.174 Uiso 1 1 calc GR . . . .
H16B H 0.7858 0.2344 -0.3260 0.174 Uiso 1 1 calc GR . . . .
H16C H 0.6806 0.2783 -0.2848 0.174 Uiso 1 1 calc GR . . . .
S1A S -0.4519(3) 0.27077(15) 0.26328(8) 0.0641(6) Uani 1 1 d . . . . .
O3A O -0.8989(7) 0.2225(4) 0.4656(2) 0.0670(17) Uani 1 1 d . . . . .
C5A C -0.8091(9) 0.2060(6) 0.4257(3) 0.054(2) Uani 1 1 d . . . . .
C1A C -0.6266(8) 0.1908(6) 0.3407(3) 0.055(2) Uani 1 1 d . . . . .
N2A N -0.5008(7) 0.0895(5) 0.2779(2) 0.0605(17) Uani 1 1 d . . . . .
C3A C -0.5323(8) 0.1768(6) 0.2966(3) 0.0535(19) Uani 1 1 d . . . . .
C11A C -0.2698(10) 0.2160(8) 0.1832(4) 0.063(2) Uani 1 1 d . . . . .
O1A O -0.2499(8) 0.3110(5) 0.1788(3) 0.0813(19) Uani 1 1 d . . . . .
H1A H -0.1896 0.3219 0.1564 0.122 Uiso 1 1 calc GR . . . .
O2A O -0.2098(7) 0.1569(5) 0.1565(2) 0.0824(19) Uani 1 1 d . . . . .
C10A C -0.4078(9) 0.0964(7) 0.2373(3) 0.065(2) Uani 1 1 d . . . . .
C6A C -0.7623(9) 0.2890(6) 0.3988(3) 0.057(2) Uani 1 1 d . . . . .
C4A C -0.7589(9) 0.1165(7) 0.4100(3) 0.064(2) Uani 1 1 d . . . . .
H4A H -0.7844 0.0608 0.4279 0.077 Uiso 1 1 calc R . . . .
C2A C -0.6712(9) 0.2802(6) 0.3575(3) 0.055(2) Uani 1 1 d . . . . .
H2A H -0.6393 0.3359 0.3408 0.066 Uiso 1 1 calc R . . . .
C9A C -0.6711(9) 0.1094(6) 0.3677(3) 0.062(2) Uani 1 1 d . . . . .
H9A H -0.6406 0.0482 0.3570 0.074 Uiso 1 1 calc R . . . .
C15A C -0.9765(16) 0.2297(10) 0.5710(4) 0.127(5) Uani 1 1 d . . . . .
H15D H -0.8995 0.1922 0.5868 0.190 Uiso 1 1 calc GR . . . .
H15E H -1.0452 0.2523 0.5961 0.190 Uiso 1 1 calc GR . . . .
H15F H -0.9331 0.2843 0.5540 0.190 Uiso 1 1 calc GR . . . .
C13A C -1.0567(11) 0.1680(8) 0.5340(4) 0.082(3) Uani 1 1 d . . . . .
H13A H -1.1380 0.2068 0.5198 0.098 Uiso 1 1 calc R . . . .
C7A C -0.9555(10) 0.1378(6) 0.4910(3) 0.074(3) Uani 1 1 d . . . . .
H7AA H -0.8733 0.0996 0.5040 0.089 Uiso 1 1 calc R . . . .
H7AB H -1.0105 0.0978 0.4674 0.089 Uiso 1 1 calc R . . . .
C12A C -0.3697(9) 0.1882(7) 0.2240(3) 0.063(2) Uani 1 1 d . . . . .
C14A C -0.3628(11) 0.0024(8) 0.2122(4) 0.090(3) Uani 1 1 d . . . . .
H14D H -0.2707 -0.0200 0.2263 0.136 Uiso 1 1 calc GR . . . .
H14E H -0.3506 0.0131 0.1767 0.136 Uiso 1 1 calc GR . . . .
H14F H -0.4387 -0.0456 0.2176 0.136 Uiso 1 1 calc GR . . . .
C8A C -0.8065(11) 0.3823(7) 0.4170(3) 0.073(3) Uani 1 1 d . . . . .
N1A N -0.8376(12) 0.4583(6) 0.4321(4) 0.111(3) Uani 1 1 d . . . . .
C16A C -1.1235(13) 0.0778(9) 0.5566(5) 0.117(4) Uani 1 1 d . . . . .
H16D H -1.0460 0.0386 0.5710 0.176 Uiso 1 1 calc GR . . . .
H16E H -1.1740 0.0415 0.5309 0.176 Uiso 1 1 calc GR . . . .
H16F H -1.1931 0.0958 0.5824 0.176 Uiso 1 1 calc GR . . . .


_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 C3 1.707(8) . ?
S1 C12 1.730(9) . ?
N2 C10 1.377(10) . ?
N2 C3 1.313(10) . ?
O3 C5 1.335(10) . ?
O3 C7 1.436(9) . ?
C2 C1 1.404(10) . ?
C2 C6 1.361(11) . ?
C11 O1 1.311(11) . ?
C11 O2 1.243(10) . ?
C11 C12 1.444(12) . ?
C1 C9 1.400(10) . ?
C1 C3 1.458(11) . ?
C10 C12 1.368(12) . ?
C10 C14 1.495(12) . ?
C9 C4 1.366(11) . ?
C4 C5 1.392(10) . ?
C5 C6 1.405(10) . ?
C6 C8 1.451(11) . ?
C13 C7 1.525(12) . ?
C13 C15 1.535(13) . ?
C13 C16 1.508(15) . ?
C8 N1 1.128(10) . ?
S1A C3A 1.725(7) . ?
S1A C12A 1.710(9) . ?
O3A C5A 1.350(9) . ?
O3A C7A 1.439(9) . ?
C5A C6A 1.411(11) . ?
C5A C4A 1.377(11) . ?
C1A C3A 1.458(11) . ?
C1A C2A 1.369(11) . ?
C1A C9A 1.390(11) . ?
N2A C3A 1.330(10) . ?
N2A C10A 1.369(10) . ?
C11A O1A 1.324(11) . ?
C11A O2A 1.208(11) . ?
C11A C12A 1.457(12) . ?
C10A C12A 1.355(12) . ?
C10A C14A 1.510(13) . ?
C6A C2A 1.374(11) . ?
C6A C8A 1.428(12) . ?
C4A C9A 1.375(11) . ?
C15A C13A 1.485(14) . ?
C13A C7A 1.518(11) . ?
C13A C16A 1.504(13) . ?
C8A N1A 1.153(11) . ?

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
C3 S1 C12 89.5(4) . . ?
C3 N2 C10 111.1(8) . . ?
C5 O3 C7 118.8(6) . . ?
C6 C2 C1 121.7(7) . . ?
O1 C11 C12 113.4(8) . . ?
O2 C11 O1 124.0(8) . . ?
O2 C11 C12 122.6(9) . . ?
C2 C1 C3 119.9(7) . . ?
C9 C1 C2 116.4(8) . . ?
C9 C1 C3 123.6(7) . . ?
N2 C10 C14 118.2(8) . . ?
C12 C10 N2 114.6(8) . . ?
C12 C10 C14 127.2(9) . . ?
C4 C9 C1 121.8(7) . . ?
N2 C3 S1 114.9(6) . . ?
N2 C3 C1 122.7(7) . . ?
C1 C3 S1 122.3(6) . . ?
C9 C4 C5 121.7(8) . . ?
O3 C5 C4 127.3(7) . . ?
O3 C5 C6 116.0(7) . . ?
C4 C5 C6 116.6(8) . . ?
C11 C12 S1 121.4(7) . . ?
C10 C12 S1 109.8(7) . . ?
C10 C12 C11 128.7(9) . . ?
C2 C6 C5 121.7(7) . . ?
C2 C6 C8 119.5(8) . . ?
C5 C6 C8 118.8(8) . . ?
C7 C13 C15 108.5(9) . . ?
C16 C13 C7 111.1(8) . . ?
C16 C13 C15 112.9(10) . . ?
O3 C7 C13 107.4(7) . . ?
N1 C8 C6 176.8(11) . . ?
C12A S1A C3A 89.8(4) . . ?
C5A O3A C7A 116.3(7) . . ?
O3A C5A C6A 116.1(8) . . ?
O3A C5A C4A 125.8(7) . . ?
C4A C5A C6A 118.2(8) . . ?
C2A C1A C3A 123.4(7) . . ?
C2A C1A C9A 118.1(8) . . ?
C9A C1A C3A 118.5(7) . . ?
C3A N2A C10A 111.2(7) . . ?
C1A C3A S1A 123.9(6) . . ?
N2A C3A S1A 113.3(6) . . ?
N2A C3A C1A 122.9(7) . . ?
O1A C11A C12A 114.0(8) . . ?
O2A C11A O1A 123.5(9) . . ?
O2A C11A C12A 122.4(10) . . ?
N2A C10A C14A 116.9(9) . . ?
C12A C10A N2A 115.1(8) . . ?
C12A C10A C14A 128.0(9) . . ?
C5A C6A C8A 118.2(8) . . ?
C2A C6A C5A 120.8(8) . . ?
C2A C6A C8A 121.0(8) . . ?
C9A C4A C5A 120.0(8) . . ?
C1A C2A C6A 120.9(8) . . ?
C4A C9A C1A 122.0(8) . . ?
C15A C13A C7A 111.3(8) . . ?
C15A C13A C16A 113.6(10) . . ?
C16A C13A C7A 108.3(9) . . ?
O3A C7A C13A 110.1(7) . . ?
C11A C12A S1A 123.1(7) . . ?
C10A C12A S1A 110.5(7) . . ?
C10A C12A C11A 126.4(9) . . ?
N1A C8A C6A 177.9(11) . . ?



# start Validation Reply Form
_vrf_PLAT340_Febuxostat-ortho-SC 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01271 Ang.  
RESPONSE: The crystal diffracted to limited resolution.
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Febuxostat-ortho-ED
_database_code_depnum_ccdc_archive 'CCDC 2357129'
loop_
_audit_author_name
_audit_author_address
'Mihaela Pop'
;TeraCrystal
Romania
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            febuxostat
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 N2 O3 S'
_chemical_formula_sum            'C16 H16 N2 O3 S'
_chemical_formula_weight         316.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   8.9860(15)
_cell_length_b                   13.742(3)
_cell_length_c                   26.464(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3267.9(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    303(2)
_cell_measurement_reflns_used    938
_cell_measurement_theta_min      0.062
_cell_measurement_theta_max      0.817

_exptl_crystal_description       nanocrystal
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             501
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.00075
_exptl_crystal_size_mid          0.00030
_exptl_crystal_size_min          0.00020
_exptl_absorpt_coefficient_mu    0.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      303(2)
_diffrn_measurement_method       'continuous rotation 3D ED'
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           160
_diffrn_source_current           ?
_diffrn_radiation_type           electron
_diffrn_radiation_source         LaB~6~
_diffrn_radiation_wavelength     0.02851
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       'ELDICO ED-1'
_diffrn_measurement_device_type  'electron diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6361
_diffrn_reflns_av_unetI/netI     0.1790
_diffrn_reflns_av_R_equivalents  0.2510
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         0.062
_diffrn_reflns_theta_max         0.742
_diffrn_reflns_theta_full        0.742
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2571
_reflns_number_gt                1511
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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_cell_refinement       'PETS 2.0 (Palatinus et al., 2019)'
_computing_data_collection       ?
_computing_data_reduction        'PETS 2.0 (Palatinus et al., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2887P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       249(71)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2571
_refine_ls_number_parameters     410
_refine_ls_number_restraints     614
_refine_ls_R_factor_all          0.2064
_refine_ls_R_factor_gt           0.1615
_refine_ls_wR_factor_ref         0.4357
_refine_ls_wR_factor_gt          0.3944
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.002
_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
S1A S -0.690(2) -0.2190(13) -0.6086(7) 0.065(5) Uani 1 1 d . U . . .
C12A C -0.593(3) -0.303(2) -0.5767(8) 0.046(7) Uani 1 1 d D U . . .
C10A C -0.654(5) -0.395(3) -0.5923(18) 0.100(14) Uani 1 1 d . U . . .
N2A N -0.746(4) -0.393(3) -0.6320(16) 0.086(11) Uani 1 1 d . U . . .
C3A C -0.778(4) -0.306(3) -0.6462(15) 0.071(10) Uani 1 1 d . U . . .
C11 C -0.267(3) -0.7086(15) -0.9304(9) 0.066(9) Uani 1 1 d D U . . .
C10 C -0.409(4) -0.589(3) -0.8779(14) 0.073(10) Uani 1 1 d . U . . .
N2 N -0.500(3) -0.593(3) -0.8371(12) 0.065(8) Uani 1 1 d . U . . .
C3 C -0.529(3) -0.675(3) -0.8179(13) 0.056(8) Uani 1 1 d . U . . .
S1 S -0.455(2) -0.7717(13) -0.8485(7) 0.069(5) Uani 1 1 d . U . . .
C12 C -0.370(3) -0.684(2) -0.8895(10) 0.070(9) Uani 1 1 d D U . . .
C5 C -0.793(4) -0.702(3) -0.6873(15) 0.066(9) Uani 1 1 d . U . . .
C6 C -0.766(4) -0.788(2) -0.7136(13) 0.057(9) Uani 1 1 d . U . . .
C2 C -0.672(4) -0.784(3) -0.7580(13) 0.066(10) Uani 1 1 d . U . . .
H2 H -0.644897 -0.840098 -0.775290 0.080 Uiso 1 1 calc R U . . .
C1 C -0.617(4) -0.684(3) -0.7753(12) 0.057(8) Uani 1 1 d . U . . .
C9 C -0.658(4) -0.610(3) -0.7447(15) 0.073(10) Uani 1 1 d . U . . .
H9 H -0.624165 -0.547919 -0.753098 0.087 Uiso 1 1 calc R U . . .
C4 C -0.750(3) -0.617(3) -0.7003(16) 0.068(10) Uani 1 1 d . U . . .
H4 H -0.776980 -0.562570 -0.681763 0.082 Uiso 1 1 calc R U . . .
O2 O -0.208(3) -0.6525(14) -0.9574(9) 0.077(10) Uani 1 1 d D U . . .
C8A C -1.103(5) -0.426(3) -0.7819(15) 0.092(14) Uani 1 1 d . U . . .
C7A C -1.183(4) -0.152(3) -0.8250(14) 0.073(10) Uani 1 1 d . U . . .
H7AA H -1.089506 -0.121992 -0.834487 0.088 Uiso 1 1 calc R U . . .
H7AB H -1.226604 -0.113759 -0.797779 0.088 Uiso 1 1 calc R U . . .
C16A C -1.213(5) -0.210(4) -0.9117(13) 0.15(2) Uani 1 1 d D U . . .
H16A H -1.107229 -0.205292 -0.907177 0.231 Uiso 1 1 calc R U . . .
H16B H -1.239429 -0.182821 -0.944027 0.231 Uiso 1 1 calc R U . . .
H16C H -1.243254 -0.276480 -0.910232 0.231 Uiso 1 1 calc R U . . .
C15A C -1.344(5) -0.056(2) -0.8882(18) 0.121(17) Uani 1 1 d D U . . .
H15A H -1.421646 -0.033433 -0.866147 0.182 Uiso 1 1 calc R U . . .
H15B H -1.381543 -0.060942 -0.922001 0.182 Uiso 1 1 calc R U . . .
H15C H -1.262925 -0.010050 -0.887527 0.182 Uiso 1 1 calc R U . . .
C13A C -1.290(4) -0.1533(19) -0.8707(11) 0.088(12) Uani 1 1 d D U . . .
H13A H -1.377636 -0.190939 -0.860702 0.105 Uiso 1 1 calc R U . . .
O3A O -1.162(5) -0.238(3) -0.8105(13) 0.085(11) Uani 1 1 d . U . . .
C1A C -0.870(3) -0.284(2) -0.6874(13) 0.049(7) Uani 1 1 d . U . . .
C9A C -0.948(3) -0.359(2) -0.7112(12) 0.049(8) Uani 1 1 d . U . . .
H9A H -0.932853 -0.421533 -0.698964 0.059 Uiso 1 1 calc R U . . .
C4A C -1.051(3) -0.349(2) -0.7533(13) 0.047(7) Uani 1 1 d . U . . .
C5A C -1.073(3) -0.247(2) -0.7729(12) 0.047(7) Uani 1 1 d . U . . .
C6A C -0.996(5) -0.177(3) -0.7435(15) 0.086(12) Uani 1 1 d . U . . .
H6A H -1.007972 -0.112525 -0.753061 0.103 Uiso 1 1 calc R U . . .
C2A C -0.903(4) -0.194(3) -0.7020(13) 0.064(10) Uani 1 1 d . U . . .
H2A H -0.862912 -0.141330 -0.684355 0.077 Uiso 1 1 calc R U . . .
C8 C -0.796(4) -0.880(3) -0.6955(12) 0.060(9) Uani 1 1 d . U . . .
C14 C -0.350(5) -0.504(3) -0.9032(13) 0.092(13) Uani 1 1 d . U . . .
H14D H -0.385881 -0.446777 -0.886726 0.139 Uiso 1 1 calc R U . . .
H14E H -0.382609 -0.504421 -0.937833 0.139 Uiso 1 1 calc R U . . .
H14F H -0.243608 -0.505841 -0.902044 0.139 Uiso 1 1 calc R U . . .
C14A C -0.581(6) -0.495(3) -0.5729(16) 0.117(17) Uani 1 1 d . U . . .
H14A H -0.493139 -0.509228 -0.592484 0.175 Uiso 1 1 calc R U . . .
H14B H -0.650883 -0.547411 -0.576767 0.175 Uiso 1 1 calc R U . . .
H14C H -0.553768 -0.489241 -0.537917 0.175 Uiso 1 1 calc R U . . .
C13 C -1.045(4) -0.669(2) -0.5816(12) 0.124(17) Uani 1 1 d D U . . .
H13 H -1.127354 -0.707110 -0.595979 0.149 Uiso 1 1 calc R U . . .
N1 N -0.849(5) -0.957(3) -0.6832(13) 0.092(13) Uani 1 1 d . U . . .
C11A C -0.501(3) -0.2845(15) -0.5319(9) 0.067(10) Uani 1 1 d D U . . .
O2A O -0.450(4) -0.3447(14) -0.5056(9) 0.096(13) Uani 1 1 d D U . . .
O1A O -0.479(3) -0.1886(16) -0.5292(9) 0.073(9) Uani 1 1 d D U . . .
H1A H -0.411(6) -0.1751(15) -0.5012(17) 0.109 Uiso 1 1 d D U . . .
N1A N -1.134(5) -0.493(3) -0.8004(16) 0.094(13) Uani 1 1 d . U . . .
C7 C -0.943(4) -0.644(3) -0.6253(14) 0.072(9) Uani 1 1 d . U . . .
H7A H -0.991547 -0.597660 -0.647209 0.086 Uiso 1 1 calc R U . . .
H7B H -0.853133 -0.613985 -0.612168 0.086 Uiso 1 1 calc R U . . .
O3 O -0.903(4) -0.725(3) -0.6535(15) 0.078(10) Uani 1 1 d . U . . .
C15 C -0.968(5) -0.735(3) -0.5446(13) 0.15(2) Uani 1 1 d D U . . .
H15D H -0.951252 -0.797001 -0.560022 0.219 Uiso 1 1 calc R U . . .
H15E H -1.029788 -0.742887 -0.515207 0.219 Uiso 1 1 calc R U . . .
H15F H -0.875010 -0.706470 -0.534942 0.219 Uiso 1 1 calc R U . . .
C16 C -1.116(6) -0.586(3) -0.5537(18) 0.17(3) Uani 1 1 d D U . . .
H16D H -1.049580 -0.531380 -0.553509 0.261 Uiso 1 1 calc R U . . .
H16E H -1.136912 -0.605403 -0.519563 0.261 Uiso 1 1 calc R U . . .
H16F H -1.207311 -0.568063 -0.570177 0.261 Uiso 1 1 calc R U . . .
O1 O -0.256(3) -0.8054(16) -0.9318(9) 0.081(10) Uani 1 1 d D U . . .
H1 H -0.184(6) -0.8235(15) -0.9579(18) 0.122 Uiso 1 1 d D U . . .


_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
S1A C12A 1.67(3) . ?
S1A C3A 1.74(4) . ?
C12A C10A 1.44(5) . ?
C12A C11A 1.47(2) . ?
C10A N2A 1.34(5) . ?
C10A C14A 1.62(5) . ?
N2A C3A 1.29(5) . ?
C3A C1A 1.40(5) . ?
C11 O2 1.17(2) . ?
C11 O1 1.33(2) . ?
C11 C12 1.47(2) . ?
C10 N2 1.35(4) . ?
C10 C12 1.38(5) . ?
C10 C14 1.45(5) . ?
N2 C3 1.26(4) . ?
C3 C1 1.38(4) . ?
C3 S1 1.69(4) . ?
S1 C12 1.79(3) . ?
C5 C4 1.27(4) . ?
C5 O3 1.37(5) . ?
C5 C6 1.40(4) . ?
C6 C8 1.39(5) . ?
C6 C2 1.45(5) . ?
C2 C1 1.53(5) . ?
C1 C9 1.35(4) . ?
C9 C4 1.44(5) . ?
C8A N1A 1.08(4) . ?
C8A C4A 1.39(5) . ?
C7A O3A 1.26(4) . ?
C7A C13A 1.54(5) . ?
C16A C13A 1.50(2) . ?
C15A C13A 1.50(2) . ?
O3A C5A 1.28(4) . ?
C1A C2A 1.33(4) . ?
C1A C9A 1.39(4) . ?
C9A C4A 1.45(4) . ?
C4A C5A 1.50(4) . ?
C5A C6A 1.42(4) . ?
C6A C2A 1.40(5) . ?
C8 N1 1.20(4) . ?
C13 C15 1.50(2) . ?
C13 C16 1.50(2) . ?
C13 C7 1.52(5) . ?
C11A O2A 1.17(2) . ?
C11A O1A 1.33(2) . ?
C7 O3 1.38(5) . ?

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
C12A S1A C3A 93.2(17) . . ?
C10A C12A C11A 127(3) . . ?
C10A C12A S1A 105(2) . . ?
C11A C12A S1A 126.0(19) . . ?
N2A C10A C12A 116(4) . . ?
N2A C10A C14A 121(4) . . ?
C12A C10A C14A 120(3) . . ?
C3A N2A C10A 113(4) . . ?
N2A C3A C1A 124(4) . . ?
N2A C3A S1A 112(3) . . ?
C1A C3A S1A 125(3) . . ?
O2 C11 O1 127.4(11) . . ?
O2 C11 C12 125.5(14) . . ?
O1 C11 C12 107.1(19) . . ?
N2 C10 C12 107(3) . . ?
N2 C10 C14 129(4) . . ?
C12 C10 C14 124(3) . . ?
C3 N2 C10 119(4) . . ?
N2 C3 C1 122(3) . . ?
N2 C3 S1 115(3) . . ?
C1 C3 S1 123(3) . . ?
C3 S1 C12 86.1(17) . . ?
C10 C12 C11 123(3) . . ?
C10 C12 S1 113(2) . . ?
C11 C12 S1 124(2) . . ?
C4 C5 O3 128(4) . . ?
C4 C5 C6 126(4) . . ?
O3 C5 C6 105(3) . . ?
C8 C6 C5 125(3) . . ?
C8 C6 C2 115(3) . . ?
C5 C6 C2 118(3) . . ?
C6 C2 C1 118(3) . . ?
C9 C1 C3 125(3) . . ?
C9 C1 C2 114(3) . . ?
C3 C1 C2 120(3) . . ?
C1 C9 C4 126(3) . . ?
C5 C4 C9 118(4) . . ?
N1A C8A C4A 171(4) . . ?
O3A C7A C13A 109(3) . . ?
C16A C13A C15A 113(3) . . ?
C16A C13A C7A 107(3) . . ?
C15A C13A C7A 115(3) . . ?
C7A O3A C5A 115(4) . . ?
C2A C1A C9A 117(3) . . ?
C2A C1A C3A 123(3) . . ?
C9A C1A C3A 120(3) . . ?
C1A C9A C4A 126(3) . . ?
C8A C4A C9A 124(3) . . ?
C8A C4A C5A 119(3) . . ?
C9A C4A C5A 116(3) . . ?
O3A C5A C6A 132(3) . . ?
O3A C5A C4A 116(3) . . ?
C6A C5A C4A 112(3) . . ?
C2A C6A C5A 128(3) . . ?
C1A C2A C6A 121(3) . . ?
N1 C8 C6 167(4) . . ?
C15 C13 C16 109(3) . . ?
C15 C13 C7 111(3) . . ?
C16 C13 C7 118(3) . . ?
O2A C11A O1A 127.4(11) . . ?
O2A C11A C12A 125.4(14) . . ?
O1A C11A C12A 107.0(19) . . ?
O3 C7 C13 113(3) . . ?
C5 O3 C7 110(3) . . ?

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
_geom_hbond_publ_flag
O1A H1A O2 0.9769(17) 1.61(3) 2.59(3) 177(6) 4_455 yes
O1 H1 O2A 0.9770(17) 1.77(3) 2.74(3) 175(3) 4_444 yes

_refine_diff_density_max         0.192
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.050







# start Validation Reply Form
_vrf_RINTA01_Febuxostat-ortho-ED 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The Rint value falls in the typical range for 3D ED data.
;
_vrf_THETM01_Febuxostat-ortho-ED 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:  The crystal diffracted to limited resolution. A cutoff was 
applied at the resolution of 1.1 Ang. to exclude the outer resolution 
shell having average I/sigma worse than 1. 
;
_vrf_PLAT020_Febuxostat-ortho-ED 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.251 Report
RESPONSE: The Rint value falls in the typical range for 3D ED data.
;
_vrf_PLAT082_Febuxostat-ortho-ED 
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: The R1 value falls in the typical range for kinematical 
refinement on 3D ED data.
;
_vrf_PLAT084_Febuxostat-ortho-ED 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.44 Report
RESPONSE: The wR2 value falls in the typical range for kinematical 
refinement on 3D ED data.
;
_vrf_PLAT340_Febuxostat-ortho-ED 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04929 Ang.  
RESPONSE: The crystal diffracted to limited resolution.
;
