# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_ntn157f1
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
methyl 5-(tert-butylamino)-2-(4-nitrophenyl)-4-(thiophene-2-carbonyl)
furan-3-carboxylate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H20 N2 O6 S'
_chemical_formula_sum            'C21 H20 N2 O6 S'
_chemical_formula_weight         428.45


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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.534(2)
_cell_length_b                   15.242(4)
_cell_length_c                   16.014(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2083.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2681
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      27.485


_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius kappa-CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27119
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         27.39
_reflns_number_total             4703
_reflns_number_gt                4006
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'DENZO (Otwinowski & Minor, 1997); COLLECT (Nonius B.V., 1999)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997); COLLECT (Nonius B.V., 1999)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  
'SHELXL97 (Sheldrick, 2008); CRYSTALBUILDER (Welter, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'

_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. Eleven low-resolution 
 reflections were omitted due to beamstop shading.
;

_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)+(0.0391P)²+0.3701P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881;2030 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(7)
_refine_ls_number_reflns         4692
_refine_ls_number_parameters     279
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_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
S1" S 0.44608(7) 0.44747(3) 0.37961(3) 0.05678(15) Uani 1 1 d . . .
C1" C 0.3122(2) 0.60763(11) 0.34333(11) 0.0456(4) Uani 1 1 d . . .
O1" O 0.21326(17) 0.57211(9) 0.29728(10) 0.0654(4) Uani 1 1 d . . .
C2" C 0.3989(2) 0.55391(11) 0.40472(11) 0.0452(4) Uani 1 1 d . . .
C3" C 0.4460(2) 0.57446(12) 0.48409(12) 0.0520(4) Uani 1 1 d . . .
H3" H 0.4289 0.6286 0.5092 0.062 Uiso 1 1 calc R . .
C4" C 0.5237(3) 0.50382(14) 0.52331(13) 0.0617(5) Uani 1 1 d . . .
H4" H 0.5640 0.5063 0.5772 0.074 Uiso 1 1 calc R . .
C5" C 0.5332(3) 0.43177(13) 0.47355(13) 0.0622(5) Uani 1 1 d . . .
H5" H 0.5820 0.3798 0.4893 0.075 Uiso 1 1 calc R . .
O1 O 0.27295(13) 0.84041(7) 0.30872(8) 0.0453(3) Uani 1 1 d . . .
O2 O 0.65598(18) 0.76172(10) 0.47791(9) 0.0666(4) Uani 1 1 d . . .
O3 O 0.67733(15) 0.67269(9) 0.36715(9) 0.0535(3) Uani 1 1 d . . .
C2 C 0.23428(19) 0.75591(11) 0.29734(11) 0.0428(4) Uani 1 1 d . . .
C3 C 0.3393(2) 0.70068(11) 0.33799(10) 0.0412(4) Uani 1 1 d . . .
C4 C 0.45413(19) 0.75920(10) 0.37438(10) 0.0404(3) Uani 1 1 d . . .
C5 C 0.40995(19) 0.84289(11) 0.35681(10) 0.0420(4) Uani 1 1 d . . .
C6 C 0.6048(2) 0.73305(11) 0.41324(12) 0.0463(4) Uani 1 1 d . . .
C7 C 0.8178(3) 0.63438(16) 0.40363(17) 0.0731(6) Uani 1 1 d . . .
H7A H 0.8914 0.6801 0.4163 0.110 Uiso 1 1 calc R . .
H7B H 0.8639 0.5941 0.3647 0.110 Uiso 1 1 calc R . .
H7C H 0.7906 0.6037 0.4540 0.110 Uiso 1 1 calc R . .
C8 C -0.0059(2) 0.79983(13) 0.21448(12) 0.0511(4) Uani 1 1 d . . .
C9 C -0.0833(3) 0.85462(16) 0.28212(15) 0.0703(6) Uani 1 1 d . . .
H9A H -0.1296 0.8166 0.3230 0.105 Uiso 1 1 calc R . .
H9B H -0.1632 0.8908 0.2577 0.105 Uiso 1 1 calc R . .
H9C H -0.0061 0.8912 0.3084 0.105 Uiso 1 1 calc R . .
N1' N 0.6059(2) 1.19416(10) 0.41096(11) 0.0556(4) Uani 1 1 d . . .
O1' O 0.6967(3) 1.20990(11) 0.46819(11) 0.0895(6) Uani 1 1 d . . .
O2' O 0.5531(2) 1.25087(9) 0.36467(11) 0.0747(4) Uani 1 1 d . . .
N1 N 0.10830(19) 0.73763(11) 0.25165(10) 0.0519(4) Uani 1 1 d D . .
H1N H 0.095(3) 0.6823(11) 0.2443(13) 0.062 Uiso 1 1 d D . .
C10 C 0.0727(3) 0.85862(17) 0.15072(14) 0.0719(6) Uani 1 1 d . . .
H10A H 0.1565 0.8904 0.1769 0.108 Uiso 1 1 calc R . .
H10B H -0.0026 0.8993 0.1287 0.108 Uiso 1 1 calc R . .
H10C H 0.1139 0.8234 0.1061 0.108 Uiso 1 1 calc R . .
C11 C -0.1272(3) 0.74171(17) 0.17278(16) 0.0757(7) Uani 1 1 d . . .
H11A H -0.0775 0.7066 0.1306 0.114 Uiso 1 1 calc R . .
H11B H -0.2065 0.7776 0.1475 0.114 Uiso 1 1 calc R . .
H11C H -0.1744 0.7041 0.2138 0.114 Uiso 1 1 calc R . .
C1' C 0.4655(2) 0.93188(10) 0.37104(11) 0.0415(4) Uani 1 1 d . . .
C2' C 0.4094(2) 0.99972(11) 0.32012(12) 0.0475(4) Uani 1 1 d . . .
H2' H 0.3396 0.9868 0.2773 0.057 Uiso 1 1 calc R . .
C3' C 0.4563(2) 1.08528(11) 0.33260(12) 0.0492(4) Uani 1 1 d . . .
H3' H 0.4196 1.1300 0.2983 0.059 Uiso 1 1 calc R . .
C4' C 0.5587(2) 1.10306(11) 0.39684(11) 0.0459(4) Uani 1 1 d . . .
C5' C 0.6154(2) 1.03866(12) 0.44822(13) 0.0529(5) Uani 1 1 d . . .
H5' H 0.6845 1.0525 0.4911 0.063 Uiso 1 1 calc R . .
C6' C 0.5687(2) 0.95284(12) 0.43554(12) 0.0517(4) Uani 1 1 d . . .
H6' H 0.6063 0.9087 0.4703 0.062 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" C5" 1.695(2) . ?
S1" C2" 1.7193(18) . ?
C1" O1" 1.245(2) . ?
C1" C3 1.440(2) . ?
C1" C2" 1.478(2) . ?
C2" C3" 1.369(3) . ?
C3" C4" 1.412(3) . ?
C3" H3" 0.9300 . ?
C4" C5" 1.359(3) . ?
C4" H4" 0.9300 . ?
C5" H5" 0.9300 . ?
O1 C2 1.342(2) . ?
O1 C5 1.4005(19) . ?
O2 C6 1.206(2) . ?
O3 C6 1.332(2) . ?
O3 C7 1.456(2) . ?
C2 N1 1.330(2) . ?
C2 C3 1.391(2) . ?
C3 C4 1.447(2) . ?
C4 C5 1.360(2) . ?
C4 C6 1.483(2) . ?
C5 C1' 1.455(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.484(2) . ?
C8 C10 1.515(3) . ?
C8 C11 1.517(3) . ?
C8 C9 1.519(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N1' O1' 1.224(2) . ?
N1' O2' 1.225(2) . ?
N1' C4' 1.463(2) . ?
N1 H1N 0.859(16) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C1' C6' 1.394(3) . ?
C1' C2' 1.401(2) . ?
C2' C3' 1.379(3) . ?
C2' H2' 0.9300 . ?
C3' C4' 1.377(3) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.369(3) . ?
C5' C6' 1.383(3) . ?
C5' H5' 0.9300 . ?
C6' H6' 0.9300 . ?

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
C5" S1" C2" 91.63(9) . . ?
O1" C1" C3 120.16(16) . . ?
O1" C1" C2" 119.52(16) . . ?
C3 C1" C2" 120.31(15) . . ?
C3" C2" C1" 129.62(16) . . ?
C3" C2" S1" 111.36(13) . . ?
C1" C2" S1" 118.98(13) . . ?
C2" C3" C4" 112.11(17) . . ?
C2" C3" H3" 123.9 . . ?
C4" C3" H3" 123.9 . . ?
C5" C4" C3" 112.55(19) . . ?
C5" C4" H4" 123.7 . . ?
C3" C4" H4" 123.7 . . ?
C4" C5" S1" 112.33(16) . . ?
C4" C5" H5" 123.8 . . ?
S1" C5" H5" 123.8 . . ?
C2 O1 C5 107.81(12) . . ?
C6 O3 C7 115.94(16) . . ?
N1 C2 O1 118.33(15) . . ?
N1 C2 C3 130.65(16) . . ?
O1 C2 C3 111.02(14) . . ?
C2 C3 C1" 121.34(15) . . ?
C2 C3 C4 104.57(14) . . ?
C1" C3 C4 133.80(16) . . ?
C5 C4 C3 107.89(14) . . ?
C5 C4 C6 125.41(15) . . ?
C3 C4 C6 126.17(15) . . ?
C4 C5 O1 108.67(13) . . ?
C4 C5 C1' 138.77(15) . . ?
O1 C5 C1' 112.53(14) . . ?
O2 C6 O3 123.90(17) . . ?
O2 C6 C4 125.24(17) . . ?
O3 C6 C4 110.86(15) . . ?
O3 C7 H7A 109.5 . . ?
O3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C10 110.94(16) . . ?
N1 C8 C11 104.58(17) . . ?
C10 C8 C11 110.53(18) . . ?
N1 C8 C9 110.53(16) . . ?
C10 C8 C9 110.36(19) . . ?
C11 C8 C9 109.76(18) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1' N1' O2' 123.21(17) . . ?
O1' N1' C4' 118.41(17) . . ?
O2' N1' C4' 118.38(17) . . ?
C2 N1 C8 128.16(16) . . ?
C2 N1 H1N 112.7(15) . . ?
C8 N1 H1N 119.1(15) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6' C1' C2' 118.53(15) . . ?
C6' C1' C5 122.37(15) . . ?
C2' C1' C5 119.07(15) . . ?
C3' C2' C1' 120.98(17) . . ?
C3' C2' H2' 119.5 . . ?
C1' C2' H2' 119.5 . . ?
C4' C3' C2' 118.60(17) . . ?
C4' C3' H3' 120.7 . . ?
C2' C3' H3' 120.7 . . ?
C5' C4' C3' 122.15(16) . . ?
C5' C4' N1' 119.37(17) . . ?
C3' C4' N1' 118.47(16) . . ?
C4' C5' C6' 119.22(18) . . ?
C4' C5' H5' 120.4 . . ?
C6' C5' H5' 120.4 . . ?
C5' C6' C1' 120.51(17) . . ?
C5' C6' H6' 119.7 . . ?
C1' C6' H6' 119.7 . . ?

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" -142.8(2) . . . . ?
C3 C1" C2" C3" 35.8(3) . . . . ?
O1" C1" C2" S1" 34.3(2) . . . . ?
C3 C1" C2" S1" -147.04(15) . . . . ?
C5" S1" C2" C3" -1.67(16) . . . . ?
C5" S1" C2" C1" -179.31(16) . . . . ?
C1" C2" C3" C4" 178.72(19) . . . . ?
S1" C2" C3" C4" 1.4(2) . . . . ?
C2" C3" C4" C5" -0.3(3) . . . . ?
C3" C4" C5" S1" -1.0(3) . . . . ?
C2" S1" C5" C4" 1.53(19) . . . . ?
C5 O1 C2 N1 -178.76(15) . . . . ?
C5 O1 C2 C3 1.35(19) . . . . ?
N1 C2 C3 C1" -7.3(3) . . . . ?
O1 C2 C3 C1" 172.52(16) . . . . ?
N1 C2 C3 C4 177.99(18) . . . . ?
O1 C2 C3 C4 -2.14(19) . . . . ?
O1" C1" C3 C2 15.3(3) . . . . ?
C2" C1" C3 C2 -163.36(17) . . . . ?
O1" C1" C3 C4 -171.88(18) . . . . ?
C2" C1" C3 C4 9.5(3) . . . . ?
C2 C3 C4 C5 2.13(19) . . . . ?
C1" C3 C4 C5 -171.54(19) . . . . ?
C2 C3 C4 C6 -169.81(16) . . . . ?
C1" C3 C4 C6 16.5(3) . . . . ?
C3 C4 C5 O1 -1.40(19) . . . . ?
C6 C4 C5 O1 170.62(15) . . . . ?
C3 C4 C5 C1' -178.9(2) . . . . ?
C6 C4 C5 C1' -6.9(3) . . . . ?
C2 O1 C5 C4 0.08(19) . . . . ?
C2 O1 C5 C1' 178.32(14) . . . . ?
C7 O3 C6 O2 6.6(3) . . . . ?
C7 O3 C6 C4 -173.17(16) . . . . ?
C5 C4 C6 O2 53.5(3) . . . . ?
C3 C4 C6 O2 -135.9(2) . . . . ?
C5 C4 C6 O3 -126.76(19) . . . . ?
C3 C4 C6 O3 43.8(2) . . . . ?
O1 C2 N1 C8 -4.5(3) . . . . ?
C3 C2 N1 C8 175.40(19) . . . . ?
C10 C8 N1 C2 63.1(3) . . . . ?
C11 C8 N1 C2 -177.67(19) . . . . ?
C9 C8 N1 C2 -59.6(3) . . . . ?
C4 C5 C1' C6' -22.0(3) . . . . ?
O1 C5 C1' C6' 160.53(16) . . . . ?
C4 C5 C1' C2' 160.3(2) . . . . ?
O1 C5 C1' C2' -17.2(2) . . . . ?
C6' C1' C2' C3' 0.7(3) . . . . ?
C5 C1' C2' C3' 178.58(18) . . . . ?
C1' C2' C3' C4' -0.6(3) . . . . ?
C2' C3' C4' C5' 0.2(3) . . . . ?
C2' C3' C4' N1' -178.81(17) . . . . ?
O1' N1' C4' C5' 0.8(3) . . . . ?
O2' N1' C4' C5' -179.52(19) . . . . ?
O1' N1' C4' C3' 179.88(19) . . . . ?
O2' N1' C4' C3' -0.5(3) . . . . ?
C3' C4' C5' C6' 0.0(3) . . . . ?
N1' C4' C5' C6' 178.97(18) . . . . ?
C4' C5' C6' C1' 0.2(3) . . . . ?
C2' C1' C6' C5' -0.6(3) . . . . ?
C5 C1' C6' C5' -178.33(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.39
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.030
_database_code_depnum_ccdc_archive 'CCDC 949882'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ntn157f2

_chemical_name_systematic        
; 
 methyl 2-(tert-butylamino)-5-(4-nitrophenyl)-4-
(thiophene-2-carbonyl)furan-3-carboxylate 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H20 N2 O6 S'
_chemical_formula_sum            'C21 H20 N2 O6 S'
_chemical_formula_weight         428.45
_chemical_absolute_configuration ad

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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 31'
_symmetry_space_group_name_Hall  'P 31'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   10.104(2)
_cell_length_b                   10.104(2)
_cell_length_c                   17.905(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1583.0(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1904
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      25.350

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius kappa-CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9134
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         25.31
_reflns_number_total             3746
_reflns_number_gt                3303
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'DENZO (Otwinowski & Minor, 1997); COLLECT (Nonius B.V., 1999)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997); COLLECT (Nonius B.V., 1999)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  
'SHELXL97 (Sheldrick, 2008); CRYSTALBUILDER (Welter, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'

_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. Four low-resolution 
 reflections were omitted.
;

_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)+(0.0636P)²+0.3696P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.053(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881; 1832 Bijvoet pairs'
_refine_ls_abs_structure_Flack   0.07(9)
_refine_ls_number_reflns         3742
_refine_ls_number_parameters     279
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_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
S1 S 0.03397(10) 0.60531(10) 0.87793(4) 0.0672(3) Uani 1 1 d . . .
O1 O 0.3573(2) 0.2631(2) 0.75194(10) 0.0510(4) Uani 1 1 d . . .
O2 O 0.6816(2) 0.6619(3) 0.85634(13) 0.0663(6) Uani 1 1 d . . .
O3 O 0.4772(2) 0.6666(2) 0.90434(11) 0.0629(5) Uani 1 1 d . . .
C2 C 0.4799(3) 0.3881(3) 0.77858(15) 0.0480(6) Uani 1 1 d . . .
C3 C 0.4352(3) 0.4685(3) 0.82531(15) 0.0480(6) Uani 1 1 d . . .
C4 C 0.2708(3) 0.3823(3) 0.82618(14) 0.0461(6) Uani 1 1 d . . .
C5 C 0.2266(3) 0.2580(3) 0.78171(15) 0.0468(6) Uani 1 1 d . . .
C6 C 0.5439(3) 0.6056(3) 0.86239(14) 0.0512(6) Uani 1 1 d . . .
C7 C 0.5793(5) 0.8083(4) 0.9411(2) 0.0874(12) Uani 1 1 d . . .
H7A H 0.6276 0.7888 0.9824 0.131 Uiso 1 1 calc R . .
H7B H 0.5226 0.8549 0.9589 0.131 Uiso 1 1 calc R . .
H7C H 0.6559 0.8758 0.9064 0.131 Uiso 1 1 calc R . .
N1 N 0.6183(3) 0.4163(3) 0.75765(15) 0.0611(6) Uani 1 1 d D . .
H1N H 0.697(3) 0.490(3) 0.7814(18) 0.073 Uiso 1 1 d D . .
C8 C 0.6521(3) 0.3242(4) 0.70440(17) 0.0619(8) Uani 1 1 d . . .
C9 C 0.8235(4) 0.4074(6) 0.6958(3) 0.1112(18) Uani 1 1 d . . .
H9A H 0.8586 0.5104 0.6799 0.167 Uiso 1 1 calc R . .
H9B H 0.8514 0.3562 0.6593 0.167 Uiso 1 1 calc R . .
H9C H 0.8697 0.4086 0.7429 0.167 Uiso 1 1 calc R . .
C10 C 0.5935(5) 0.1644(5) 0.7366(2) 0.0877(11) Uani 1 1 d . . .
H10A H 0.6369 0.1725 0.7853 0.132 Uiso 1 1 calc R . .
H10B H 0.6226 0.1074 0.7043 0.132 Uiso 1 1 calc R . .
H10C H 0.4841 0.1129 0.7406 0.132 Uiso 1 1 calc R . .
C11 C 0.5801(5) 0.3172(4) 0.6284(2) 0.0752(9) Uani 1 1 d . . .
H11A H 0.4710 0.2542 0.6319 0.113 Uiso 1 1 calc R . .
H11B H 0.6183 0.2746 0.5921 0.113 Uiso 1 1 calc R . .
H11C H 0.6056 0.4185 0.6133 0.113 Uiso 1 1 calc R . .
C1' C 0.0847(3) 0.1315(3) 0.75342(14) 0.0464(6) Uani 1 1 d . . .
C2' C 0.0907(3) 0.0467(3) 0.69303(16) 0.0538(6) Uani 1 1 d . . .
H2' H 0.1847 0.0717 0.6723 0.065 Uiso 1 1 calc R . .
C3' C -0.0413(3) -0.0737(3) 0.66388(17) 0.0579(7) Uani 1 1 d . . .
H3' H -0.0370 -0.1298 0.6237 0.069 Uiso 1 1 calc R . .
C4' C -0.1787(3) -0.1087(3) 0.69540(17) 0.0558(7) Uani 1 1 d . . .
C5' C -0.1890(3) -0.0293(4) 0.7544(2) 0.0633(8) Uani 1 1 d . . .
H5' H -0.2838 -0.0559 0.7747 0.076 Uiso 1 1 calc R . .
C6' C -0.0568(3) 0.0917(4) 0.78413(17) 0.0600(7) Uani 1 1 d . . .
H6' H -0.0629 0.1460 0.8246 0.072 Uiso 1 1 calc R . .
N1' N -0.3198(3) -0.2368(3) 0.66486(19) 0.0749(8) Uani 1 1 d . . .
O1' O -0.4413(3) -0.2664(4) 0.69425(18) 0.1034(10) Uani 1 1 d . . .
O2' O -0.3093(3) -0.3046(3) 0.6111(2) 0.1017(9) Uani 1 1 d . . .
C1" C 0.1661(3) 0.4255(3) 0.86556(14) 0.0476(6) Uani 1 1 d . . .
O1" O 0.0890(3) 0.3501(3) 0.91834(12) 0.0717(6) Uani 1 1 d . . .
C2" C 0.1547(3) 0.5538(3) 0.83632(14) 0.0480(6) Uani 1 1 d . . .
C3" C 0.2265(3) 0.6447(3) 0.77386(15) 0.0510(6) Uani 1 1 d . . .
H3" H 0.2954 0.6347 0.7434 0.061 Uiso 1 1 calc R . .
C4" C 0.1795(4) 0.7543(4) 0.76341(19) 0.0676(8) Uani 1 1 d . . .
H4" H 0.2153 0.8257 0.7249 0.081 Uiso 1 1 calc R . .
C5" C 0.0781(4) 0.7445(4) 0.8148(2) 0.0727(9) Uani 1 1 d . . .
H5" H 0.0365 0.8083 0.8154 0.087 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 C5" 1.681(4) . ?
S1 C2" 1.717(3) . ?
O1 C2 1.339(3) . ?
O1 C5 1.402(3) . ?
O2 C6 1.217(3) . ?
O3 C6 1.346(3) . ?
O3 C7 1.439(4) . ?
C2 N1 1.333(4) . ?
C2 C3 1.390(4) . ?
C3 C6 1.430(4) . ?
C3 C4 1.439(4) . ?
C4 C5 1.359(4) . ?
C4 C1" 1.507(4) . ?
C5 C1' 1.454(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N1 C8 1.487(4) . ?
N1 H1N 0.879(19) . ?
C8 C9 1.508(5) . ?
C8 C10 1.528(5) . ?
C8 C11 1.528(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C1' C6' 1.390(4) . ?
C1' C2' 1.400(4) . ?
C2' C3' 1.381(4) . ?
C2' H2' 0.9300 . ?
C3' C4' 1.371(4) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.362(5) . ?
C4' N1' 1.470(4) . ?
C5' C6' 1.388(5) . ?
C5' H5' 0.9300 . ?
C6' H6' 0.9300 . ?
N1' O2' 1.217(4) . ?
N1' O1' 1.228(4) . ?
C1" O1" 1.219(3) . ?
C1" C2" 1.455(4) . ?
C2" C3" 1.398(4) . ?
C3" C4" 1.418(4) . ?
C3" H3" 0.9300 . ?
C4" C5" 1.344(5) . ?
C4" H4" 0.9300 . ?
C5" H5" 0.9300 . ?

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
C5" S1 C2" 91.73(15) . . ?
C2 O1 C5 108.00(19) . . ?
C6 O3 C7 115.9(3) . . ?
N1 C2 O1 118.5(2) . . ?
N1 C2 C3 131.1(3) . . ?
O1 C2 C3 110.4(2) . . ?
C2 C3 C6 121.9(2) . . ?
C2 C3 C4 105.5(2) . . ?
C6 C3 C4 132.6(3) . . ?
C5 C4 C3 107.4(2) . . ?
C5 C4 C1" 126.0(2) . . ?
C3 C4 C1" 126.5(2) . . ?
C4 C5 O1 108.7(2) . . ?
C4 C5 C1' 137.7(2) . . ?
O1 C5 C1' 113.4(2) . . ?
O2 C6 O3 123.5(3) . . ?
O2 C6 C3 123.8(3) . . ?
O3 C6 C3 112.6(2) . . ?
O3 C7 H7A 109.5 . . ?
O3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 N1 C8 126.2(2) . . ?
C2 N1 H1N 117(2) . . ?
C8 N1 H1N 117(2) . . ?
N1 C8 C9 106.0(3) . . ?
N1 C8 C10 109.3(3) . . ?
C9 C8 C10 111.0(4) . . ?
N1 C8 C11 110.3(3) . . ?
C9 C8 C11 108.8(3) . . ?
C10 C8 C11 111.3(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6' C1' C2' 118.8(3) . . ?
C6' C1' C5 122.4(3) . . ?
C2' C1' C5 118.8(2) . . ?
C3' C2' C1' 120.9(3) . . ?
C3' C2' H2' 119.6 . . ?
C1' C2' H2' 119.6 . . ?
C4' C3' C2' 118.6(3) . . ?
C4' C3' H3' 120.7 . . ?
C2' C3' H3' 120.7 . . ?
C5' C4' C3' 122.2(3) . . ?
C5' C4' N1' 118.8(3) . . ?
C3' C4' N1' 119.0(3) . . ?
C4' C5' C6' 119.5(3) . . ?
C4' C5' H5' 120.2 . . ?
C6' C5' H5' 120.2 . . ?
C5' C6' C1' 120.0(3) . . ?
C5' C6' H6' 120.0 . . ?
C1' C6' H6' 120.0 . . ?
O2' N1' O1' 124.1(3) . . ?
O2' N1' C4' 118.1(3) . . ?
O1' N1' C4' 117.8(3) . . ?
O1" C1" C2" 121.7(2) . . ?
O1" C1" C4 120.2(2) . . ?
C2" C1" C4 118.0(2) . . ?
C3" C2" C1" 128.9(2) . . ?
C3" C2" S1 111.2(2) . . ?
C1" C2" S1 119.89(19) . . ?
C2" C3" C4" 110.7(3) . . ?
C2" C3" H3" 124.7 . . ?
C4" C3" H3" 124.7 . . ?
C5" C4" C3" 113.1(3) . . ?
C5" C4" H4" 123.5 . . ?
C3" C4" H4" 123.5 . . ?
C4" C5" S1 113.3(3) . . ?
C4" C5" H5" 123.3 . . ?
S1 C5" H5" 123.3 . . ?

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
C5 O1 C2 N1 179.9(2) . . . . ?
C5 O1 C2 C3 -0.4(3) . . . . ?
N1 C2 C3 C6 -1.4(5) . . . . ?
O1 C2 C3 C6 178.9(2) . . . . ?
N1 C2 C3 C4 179.7(3) . . . . ?
O1 C2 C3 C4 0.1(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C6 C3 C4 C5 -178.3(3) . . . . ?
C2 C3 C4 C1" -176.6(2) . . . . ?
C6 C3 C4 C1" 4.8(5) . . . . ?
C3 C4 C5 O1 -0.6(3) . . . . ?
C1" C4 C5 O1 176.4(2) . . . . ?
C3 C4 C5 C1' -175.0(3) . . . . ?
C1" C4 C5 C1' 1.9(5) . . . . ?
C2 O1 C5 C4 0.6(3) . . . . ?
C2 O1 C5 C1' 176.6(2) . . . . ?
C7 O3 C6 O2 1.9(4) . . . . ?
C7 O3 C6 C3 -177.6(3) . . . . ?
C2 C3 C6 O2 -0.1(4) . . . . ?
C4 C3 C6 O2 178.3(3) . . . . ?
C2 C3 C6 O3 179.3(2) . . . . ?
C4 C3 C6 O3 -2.2(4) . . . . ?
O1 C2 N1 C8 2.3(4) . . . . ?
C3 C2 N1 C8 -177.4(3) . . . . ?
C2 N1 C8 C9 176.7(4) . . . . ?
C2 N1 C8 C10 -63.6(4) . . . . ?
C2 N1 C8 C11 59.1(4) . . . . ?
C4 C5 C1' C6' -16.1(5) . . . . ?
O1 C5 C1' C6' 169.7(2) . . . . ?
C4 C5 C1' C2' 163.9(3) . . . . ?
O1 C5 C1' C2' -10.3(3) . . . . ?
C6' C1' C2' C3' 0.6(4) . . . . ?
C5 C1' C2' C3' -179.5(3) . . . . ?
C1' C2' C3' C4' -0.1(4) . . . . ?
C2' C3' C4' C5' -0.3(4) . . . . ?
C2' C3' C4' N1' -179.9(3) . . . . ?
C3' C4' C5' C6' 0.2(5) . . . . ?
N1' C4' C5' C6' 179.8(3) . . . . ?
C4' C5' C6' C1' 0.3(5) . . . . ?
C2' C1' C6' C5' -0.7(4) . . . . ?
C5 C1' C6' C5' 179.3(3) . . . . ?
C5' C4' N1' O2' 178.5(3) . . . . ?
C3' C4' N1' O2' -1.9(4) . . . . ?
C5' C4' N1' O1' 0.0(4) . . . . ?
C3' C4' N1' O1' 179.6(3) . . . . ?
C5 C4 C1" O1" 70.7(4) . . . . ?
C3 C4 C1" O1" -112.9(3) . . . . ?
C5 C4 C1" C2" -106.2(3) . . . . ?
C3 C4 C1" C2" 70.1(3) . . . . ?
O1" C1" C2" C3" -175.3(3) . . . . ?
C4 C1" C2" C3" 1.5(4) . . . . ?
O1" C1" C2" S1 1.7(4) . . . . ?
C4 C1" C2" S1 178.62(19) . . . . ?
C5" S1 C2" C3" -0.4(2) . . . . ?
C5" S1 C2" C1" -178.0(2) . . . . ?
C1" C2" C3" C4" 177.8(3) . . . . ?
S1 C2" C3" C4" 0.5(3) . . . . ?
C2" C3" C4" C5" -0.4(4) . . . . ?
C3" C4" C5" S1 0.1(4) . . . . ?
C2" S1 C5" C4" 0.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.31
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.035


#===END

_database_code_depnum_ccdc_archive 'CCDC 949883'
