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

#######################################################################
#
#                 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_SACT-4AP

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
N-4-aminophenylsulfonylacetamidePyridine-4-amine
_chemical_name_common            sulfacetamide4-aminopyridineSalt
_chemical_melting_point          431
_chemical_formula_moiety         'C8 H10 N2 O3 S, C5 H6 N2'
_chemical_formula_sum            'C13 H16 N4 O3 S'
_chemical_formula_weight         308.36

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           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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                   7.7413(7)
_cell_length_b                   17.8726(16)
_cell_length_c                   11.0065(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.8790(10)
_cell_angle_gamma                90.00
_cell_volume                     1508.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8862
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.07

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9300
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            15456
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         26.10
_reflns_number_total             2992
_reflns_number_gt                2698
_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)+(0.0517P)²+0.5960P] 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         2992
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1195
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.191
_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 0.65374(6) 0.57528(3) 0.79622(5) 0.03806(17) Uani 1 1 d . . .
O3 O 0.9384(2) 0.63276(9) 0.96367(16) 0.0533(4) Uani 1 1 d . . .
O2 O 0.5865(2) 0.56257(9) 0.90942(16) 0.0505(4) Uani 1 1 d . . .
O1 O 0.5672(2) 0.53382(8) 0.69226(16) 0.0534(4) Uani 1 1 d . . .
C1 C 0.6301(2) 0.67112(10) 0.76101(18) 0.0340(4) Uani 1 1 d . . .
N3 N 0.8820(3) 0.43732(12) 0.6373(2) 0.0561(5) Uani 1 1 d . . .
C2 C 0.5373(3) 0.71742(12) 0.82924(19) 0.0385(5) Uani 1 1 d . . .
H2 H 0.4881 0.6981 0.8951 0.046 Uiso 1 1 calc R . .
C6 C 0.7019(3) 0.70045(12) 0.66246(19) 0.0402(5) Uani 1 1 d . . .
H6 H 0.7635 0.6694 0.6159 0.048 Uiso 1 1 calc R . .
N1 N 0.8572(2) 0.55446(9) 0.80066(17) 0.0407(4) Uani 1 1 d . . .
C5 C 0.6826(3) 0.77493(12) 0.63320(19) 0.0423(5) Uani 1 1 d . . .
H5 H 0.7321 0.7940 0.5673 0.051 Uiso 1 1 calc R . .
C11 C 0.8612(3) 0.31005(13) 0.4946(2) 0.0459(5) Uani 1 1 d . . .
C4 C 0.5897(3) 0.82230(11) 0.7010(2) 0.0431(5) Uani 1 1 d . . .
C7 C 0.9737(3) 0.58647(11) 0.8875(2) 0.0397(5) Uani 1 1 d . . .
C3 C 0.5176(3) 0.79243(12) 0.7995(2) 0.0449(5) Uani 1 1 d . . .
H3 H 0.4554 0.8233 0.8459 0.054 Uiso 1 1 calc R . .
C10 C 0.7622(3) 0.37404(14) 0.4589(2) 0.0542(6) Uani 1 1 d . . .
H10 H 0.6876 0.3742 0.3851 0.065 Uiso 1 1 calc R . .
N4 N 0.8462(3) 0.24771(14) 0.4283(2) 0.0619(6) Uani 1 1 d . . .
C13 C 0.9816(3) 0.37759(14) 0.6736(2) 0.0604(7) Uani 1 1 d . . .
H13 H 1.0562 0.3798 0.7473 0.072 Uiso 1 1 calc R . .
N2 N 0.5775(4) 0.89695(13) 0.6730(3) 0.0705(7) Uani 1 1 d . . .
C9 C 0.7745(3) 0.43510(14) 0.5308(2) 0.0561(6) Uani 1 1 d . . .
H9 H 0.7068 0.4768 0.5062 0.067 Uiso 1 1 calc R . .
C12 C 0.9759(3) 0.31438(14) 0.6054(2) 0.0537(6) Uani 1 1 d . . .
H12 H 1.0473 0.2740 0.6316 0.064 Uiso 1 1 calc R . .
C8 C 1.1591(3) 0.56171(16) 0.8868(3) 0.0624(7) Uani 1 1 d . . .
H8A H 1.1944 0.5306 0.9569 0.094 Uiso 1 1 calc R . .
H8B H 1.2336 0.6048 0.8899 0.094 Uiso 1 1 calc R . .
H8C H 1.1677 0.5340 0.8132 0.094 Uiso 1 1 calc R . .
H4A H 0.898(4) 0.2065(17) 0.453(3) 0.070(9) Uiso 1 1 d . . .
H2B H 0.598(4) 0.9101(17) 0.604(3) 0.063(9) Uiso 1 1 d . . .
H4B H 0.772(4) 0.2455(17) 0.362(3) 0.074(9) Uiso 1 1 d . . .
H2A H 0.515(5) 0.921(2) 0.712(3) 0.082(12) Uiso 1 1 d . . .
H3A H 0.877(4) 0.4758(18) 0.691(3) 0.075(9) Uiso 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
S1 O2 1.4327(17) . ?
S1 O1 1.4480(16) . ?
S1 N1 1.6123(18) . ?
S1 C1 1.7601(19) . ?
O3 C7 1.235(3) . ?
C1 C2 1.383(3) . ?
C1 C6 1.388(3) . ?
N3 C9 1.342(3) . ?
N3 C13 1.345(3) . ?
N3 H3A 0.91(3) . ?
C2 C3 1.383(3) . ?
C2 H2 0.9300 . ?
C6 C5 1.373(3) . ?
C6 H6 0.9300 . ?
N1 C7 1.349(3) . ?
C5 C4 1.392(3) . ?
C5 H5 0.9300 . ?
C11 N4 1.328(3) . ?
C11 C10 1.403(3) . ?
C11 C12 1.409(3) . ?
C4 N2 1.370(3) . ?
C4 C3 1.392(3) . ?
C7 C8 1.503(3) . ?
C3 H3 0.9300 . ?
C10 C9 1.344(4) . ?
C10 H10 0.9300 . ?
N4 H4A 0.86(3) . ?
N4 H4B 0.86(3) . ?
C13 C12 1.353(3) . ?
C13 H13 0.9300 . ?
N2 H2B 0.83(3) . ?
N2 H2A 0.81(4) . ?
C9 H9 0.9300 . ?
C12 H12 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
O2 S1 O1 114.98(10) . . ?
O2 S1 N1 114.00(10) . . ?
O1 S1 N1 104.47(10) . . ?
O2 S1 C1 107.85(10) . . ?
O1 S1 C1 107.53(9) . . ?
N1 S1 C1 107.64(9) . . ?
C2 C1 C6 119.47(18) . . ?
C2 C1 S1 120.59(16) . . ?
C6 C1 S1 119.93(15) . . ?
C9 N3 C13 119.8(2) . . ?
C9 N3 H3A 121.0(19) . . ?
C13 N3 H3A 118.5(19) . . ?
C1 C2 C3 120.0(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C5 C6 C1 120.49(19) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C7 N1 S1 118.64(15) . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
N4 C11 C10 121.8(2) . . ?
N4 C11 C12 121.3(2) . . ?
C10 C11 C12 117.0(2) . . ?
N2 C4 C3 121.8(3) . . ?
N2 C4 C5 119.7(3) . . ?
C3 C4 C5 118.43(19) . . ?
O3 C7 N1 125.19(19) . . ?
O3 C7 C8 120.1(2) . . ?
N1 C7 C8 114.7(2) . . ?
C2 C3 C4 120.9(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C11 N4 H4A 123(2) . . ?
C11 N4 H4B 120(2) . . ?
H4A N4 H4B 117(3) . . ?
N3 C13 C12 121.6(2) . . ?
N3 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C4 N2 H2B 118(2) . . ?
C4 N2 H2A 115(3) . . ?
H2B N2 H2A 122(3) . . ?
N3 C9 C10 121.6(2) . . ?
N3 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.10
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.051
_database_code_depnum_ccdc_archive 'CCDC 981352'
#######################################################################
#
#                 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_SACT-BPN

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
N-4-aminophenylsulfonylacetamide4,4'bipyridine
_chemical_name_common            sulfacetamide4,4'bipyridinecocrystal
_chemical_melting_point          486
_chemical_formula_moiety         'C8 H10 N2 O3 S, C5 H4 N1'
_chemical_formula_sum            'C13 H14 N3 O3 S'
_chemical_formula_weight         292.33

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           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

loop_
_symmetry_equiv_pos_as_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                   11.6469(9)
_cell_length_b                   10.4670(6)
_cell_length_c                   12.4421(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.510(10)
_cell_angle_gamma                90.00
_cell_volume                     1357.31(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1767
_cell_measurement_theta_min      2.7524
_cell_measurement_theta_max      26.3138

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8896
_exptl_absorpt_correction_T_max  0.9426
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3291
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4882
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         24.71
_reflns_number_total             2315
_reflns_number_gt                1910
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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)+(0.0582P)²+0.3469P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    Constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2315
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1131
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_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 0.33084(5) 0.48881(5) 0.14558(5) 0.0438(2) Uani 1 1 d . . .
N2 N 0.37906(17) 0.58102(16) 0.26566(16) 0.0429(5) Uani 1 1 d . . .
H2 H 0.3300 0.5883 0.3004 0.052 Uiso 1 1 calc R . .
O3 O 0.56306(16) 0.64838(16) 0.26481(16) 0.0579(5) Uani 1 1 d . . .
O1 O 0.33231(16) 0.56100(16) 0.04910(14) 0.0574(5) Uani 1 1 d . . .
C2 C 0.5371(2) 0.3661(2) 0.14526(19) 0.0404(5) Uani 1 1 d . . .
H2A H 0.5378 0.4297 0.0934 0.048 Uiso 1 1 calc R . .
C6 C 0.4420(2) 0.2713(2) 0.26228(19) 0.0430(5) Uani 1 1 d . . .
H6 H 0.3786 0.2709 0.2883 0.052 Uiso 1 1 calc R . .
C11 C 0.94685(19) 0.49664(18) 0.51692(18) 0.0348(5) Uani 1 1 d . . .
C1 C 0.4435(2) 0.36678(19) 0.18549(18) 0.0380(5) Uani 1 1 d . . .
C4 C 0.6299(2) 0.1772(2) 0.26129(19) 0.0416(5) Uani 1 1 d . . .
N3 N 0.75048(18) 0.47801(18) 0.58924(18) 0.0473(5) Uani 1 1 d . . .
C9 C 0.8573(2) 0.3995(2) 0.47725(19) 0.0441(6) Uani 1 1 d . . .
H9 H 0.8606 0.3377 0.4250 0.053 Uiso 1 1 calc R . .
O2 O 0.21207(15) 0.43861(17) 0.13398(16) 0.0602(5) Uani 1 1 d . . .
C3 C 0.6282(2) 0.2722(2) 0.1817(2) 0.0427(5) Uani 1 1 d . . .
H3 H 0.6896 0.2715 0.1532 0.051 Uiso 1 1 calc R . .
C7 C 0.4932(2) 0.6467(2) 0.3132(2) 0.0420(5) Uani 1 1 d . . .
N1 N 0.7239(2) 0.0872(2) 0.3009(2) 0.0605(6) Uani 1 1 d . . .
H1A H 0.6958 0.0188 0.3197 0.073 Uiso 1 1 d R . .
H1B H 0.7446 0.0701 0.2440 0.073 Uiso 1 1 d R . .
C5 C 0.5338(2) 0.1776(2) 0.29974(19) 0.0437(5) Uani 1 1 d . . .
H5 H 0.5323 0.1138 0.3511 0.052 Uiso 1 1 calc R . .
C13 C 0.9313(2) 0.5864(2) 0.5906(2) 0.0524(6) Uani 1 1 d . . .
H13 H 0.9866 0.6560 0.6178 0.063 Uiso 1 1 calc R . .
C10 C 0.7630(2) 0.3941(2) 0.5152(2) 0.0501(6) Uani 1 1 d . . .
H10 H 0.7043 0.3273 0.4872 0.060 Uiso 1 1 calc R . .
C8 C 0.5212(2) 0.7158(3) 0.4273(2) 0.0603(7) Uani 1 1 d . . .
H8A H 0.4563 0.7792 0.4125 0.090 Uiso 1 1 calc R . .
H8B H 0.6035 0.7565 0.4567 0.090 Uiso 1 1 calc R . .
H8C H 0.5217 0.6560 0.4861 0.090 Uiso 1 1 calc R . .
C12 C 0.8340(3) 0.5728(2) 0.6238(3) 0.0574(7) Uani 1 1 d . . .
H12 H 0.8266 0.6347 0.6739 0.069 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 O1 1.4249(17) . ?
S1 O2 1.4255(17) . ?
S1 N2 1.6522(18) . ?
S1 C1 1.737(2) . ?
N2 C7 1.374(3) . ?
N2 H2 0.8600 . ?
O3 C7 1.209(3) . ?
C2 C3 1.367(3) . ?
C2 C1 1.387(3) . ?
C2 H2A 0.9300 . ?
C6 C5 1.370(3) . ?
C6 C1 1.388(3) . ?
C6 H6 0.9300 . ?
C11 C13 1.380(3) . ?
C11 C9 1.381(3) . ?
C11 C11 1.477(4) 3_766 ?
C4 N1 1.359(3) . ?
C4 C3 1.396(3) . ?
C4 C5 1.400(3) . ?
N3 C12 1.321(3) . ?
N3 C10 1.327(3) . ?
C9 C10 1.377(3) . ?
C9 H9 0.9300 . ?
C3 H3 0.9300 . ?
C7 C8 1.494(3) . ?
N1 H1A 0.8611 . ?
N1 H1B 0.8613 . ?
C5 H5 0.9300 . ?
C13 C12 1.376(3) . ?
C13 H13 0.9300 . ?
C10 H10 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12 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
O1 S1 O2 119.08(11) . . ?
O1 S1 N2 108.96(10) . . ?
O2 S1 N2 103.28(10) . . ?
O1 S1 C1 109.82(10) . . ?
O2 S1 C1 109.44(10) . . ?
N2 S1 C1 105.22(9) . . ?
C7 N2 S1 123.68(15) . . ?
C7 N2 H2 118.2 . . ?
S1 N2 H2 118.2 . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C13 C11 C9 115.9(2) . . ?
C13 C11 C11 122.1(2) . 3_766 ?
C9 C11 C11 121.9(2) . 3_766 ?
C2 C1 C6 119.8(2) . . ?
C2 C1 S1 121.02(17) . . ?
C6 C1 S1 119.10(16) . . ?
N1 C4 C3 120.3(2) . . ?
N1 C4 C5 121.0(2) . . ?
C3 C4 C5 118.6(2) . . ?
C12 N3 C10 115.5(2) . . ?
C10 C9 C11 119.9(2) . . ?
C10 C9 H9 120.1 . . ?
C11 C9 H9 120.1 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
O3 C7 N2 122.0(2) . . ?
O3 C7 C8 123.8(2) . . ?
N2 C7 C8 114.2(2) . . ?
C4 N1 H1A 109.4 . . ?
C4 N1 H1B 108.7 . . ?
H1A N1 H1B 109.3 . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C12 C13 C11 119.9(2) . . ?
C12 C13 H13 120.0 . . ?
C11 C13 H13 120.0 . . ?
N3 C10 C9 124.2(2) . . ?
N3 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C12 C13 124.5(2) . . ?
N3 C12 H12 117.7 . . ?
C13 C12 H12 117.7 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.043
_database_code_depnum_ccdc_archive 'CCDC 981353'
#######################################################################
#
#                 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_SACT-CAF

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
N-4-aminophenylsulfonylacetamide3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
_chemical_name_common            SulfacetamideCaffeinecocrystal
_chemical_melting_point          454
_chemical_formula_moiety         'C8 H10 N2 O3 S, C8 H10 N4 O2'
_chemical_formula_sum            'C16 H20 N6 O5 S'
_chemical_formula_weight         408.44

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           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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                   7.1821(6)
_cell_length_b                   30.430(3)
_cell_length_c                   8.8188(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.6790(10)
_cell_angle_gamma                90.00
_cell_volume                     1836.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9378
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      25.89

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.9019
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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            18761
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.97
_reflns_number_total             3579
_reflns_number_gt                3358
_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)+(0.0535P)²+1.8955P] 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         3579
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
S1 S 0.37238(7) 0.682860(16) -0.12590(5) 0.01911(15) Uani 1 1 d . . .
O1 O 0.4326(2) 0.65081(5) -0.22159(16) 0.0258(3) Uani 1 1 d . . .
O2 O 0.4685(2) 0.72444(5) -0.09759(17) 0.0256(3) Uani 1 1 d . . .
O3 O 0.0776(2) 0.74250(5) -0.06013(17) 0.0274(3) Uani 1 1 d . . .
C2 C 0.4072(3) 0.68455(6) 0.1898(2) 0.0191(4) Uani 1 1 d . . .
H2 H 0.4197 0.7155 0.1838 0.023 Uiso 1 1 calc R . .
C4 C 0.3911(3) 0.61933(6) 0.3421(2) 0.0194(4) Uani 1 1 d . . .
N1 N 0.1387(2) 0.69021(6) -0.2222(2) 0.0210(4) Uani 1 1 d . . .
N2 N 0.4009(3) 0.59946(7) 0.4825(2) 0.0255(4) Uani 1 1 d . . .
C6 C 0.3608(3) 0.61333(6) 0.0623(2) 0.0207(4) Uani 1 1 d . . .
H6 H 0.3448 0.5958 -0.0301 0.025 Uiso 1 1 calc R . .
C5 C 0.3628(3) 0.59393(6) 0.2039(2) 0.0212(4) Uani 1 1 d . . .
H5 H 0.3448 0.5631 0.2081 0.025 Uiso 1 1 calc R . .
C1 C 0.3826(3) 0.65879(6) 0.0550(2) 0.0182(4) Uani 1 1 d . . .
C8 C -0.1836(3) 0.72225(7) -0.2924(3) 0.0277(5) Uani 1 1 d . . .
H8A H -0.2664 0.7398 -0.2453 0.041 Uiso 1 1 calc R . .
H8B H -0.2367 0.6924 -0.3135 0.041 Uiso 1 1 calc R . .
H8C H -0.1807 0.7358 -0.3924 0.041 Uiso 1 1 calc R . .
C7 C 0.0201(3) 0.72025(6) -0.1790(2) 0.0211(4) Uani 1 1 d . . .
C3 C 0.4135(3) 0.66508(6) 0.3321(2) 0.0204(4) Uani 1 1 d . . .
H3 H 0.4332 0.6827 0.4246 0.024 Uiso 1 1 calc R . .
O5 O 0.2574(2) 0.50840(5) 0.43987(18) 0.0303(4) Uani 1 1 d . . .
N4 N 0.1395(2) 0.43948(6) 0.4441(2) 0.0229(4) Uani 1 1 d . . .
O4 O 0.2522(2) 0.45493(5) 0.92528(18) 0.0327(4) Uani 1 1 d . . .
N3 N 0.2541(2) 0.48129(5) 0.6801(2) 0.0227(4) Uani 1 1 d . . .
C12 C 0.1415(3) 0.40984(7) 0.6962(2) 0.0228(4) Uani 1 1 d . . .
N6 N 0.1009(2) 0.36981(6) 0.7517(2) 0.0245(4) Uani 1 1 d . . .
C10 C 0.2193(3) 0.47812(7) 0.5160(2) 0.0231(4) Uani 1 1 d . . .
N5 N 0.0445(3) 0.36461(6) 0.4863(2) 0.0286(4) Uani 1 1 d . . .
C11 C 0.1078(3) 0.40533(6) 0.5363(3) 0.0229(4) Uani 1 1 d . . .
C9 C 0.2171(3) 0.44879(7) 0.7812(3) 0.0240(4) Uani 1 1 d . . .
C16 C 0.1190(3) 0.43261(8) 0.2760(3) 0.0322(5) Uani 1 1 d . . .
H16A H 0.0934 0.4608 0.2198 0.048 Uiso 1 1 calc R . .
H16B H 0.0100 0.4125 0.2297 0.048 Uiso 1 1 calc R . .
H16C H 0.2399 0.4199 0.2655 0.048 Uiso 1 1 calc R . .
C13 C 0.0421(3) 0.34364(7) 0.6216(3) 0.0292(5) Uani 1 1 d . . .
H13 H 0.0034 0.3139 0.6246 0.035 Uiso 1 1 calc R . .
C15 C 0.3540(3) 0.52151(7) 0.7540(3) 0.0314(5) Uani 1 1 d . . .
H15A H 0.4803 0.5238 0.7336 0.047 Uiso 1 1 calc R . .
H15B H 0.3749 0.5205 0.8691 0.047 Uiso 1 1 calc R . .
H15C H 0.2734 0.5471 0.7088 0.047 Uiso 1 1 calc R . .
C14 C 0.1132(3) 0.35652(8) 0.9134(3) 0.0329(5) Uani 1 1 d . . .
H14A H 0.0011 0.3684 0.9414 0.049 Uiso 1 1 calc R . .
H14B H 0.2345 0.3679 0.9877 0.049 Uiso 1 1 calc R . .
H14C H 0.1123 0.3244 0.9198 0.049 Uiso 1 1 calc R . .
H2A H 0.399(3) 0.6147(8) 0.558(3) 0.020(6) Uiso 1 1 d . . .
H1 H 0.097(3) 0.6750(8) -0.287(3) 0.019(6) Uiso 1 1 d . . .
H2B H 0.366(4) 0.5716(9) 0.482(3) 0.031(6) Uiso 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
S1 O2 1.4266(15) . ?
S1 O1 1.4396(15) . ?
S1 N1 1.6501(17) . ?
S1 C1 1.7369(19) . ?
O3 C7 1.210(2) . ?
C2 C3 1.376(3) . ?
C2 C1 1.390(3) . ?
C2 H2 0.9500 . ?
C4 N2 1.360(3) . ?
C4 C5 1.405(3) . ?
C4 C3 1.407(3) . ?
N1 C7 1.380(3) . ?
N1 H1 0.73(2) . ?
N2 H2A 0.82(3) . ?
N2 H2B 0.88(3) . ?
C6 C5 1.377(3) . ?
C6 C1 1.396(3) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C8 C7 1.502(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 H3 0.9500 . ?
O5 C10 1.219(3) . ?
N4 C10 1.376(3) . ?
N4 C11 1.380(3) . ?
N4 C16 1.460(3) . ?
O4 C9 1.232(3) . ?
N3 C10 1.394(3) . ?
N3 C9 1.410(3) . ?
N3 C15 1.467(3) . ?
C12 C11 1.364(3) . ?
C12 N6 1.377(3) . ?
C12 C9 1.419(3) . ?
N6 C13 1.355(3) . ?
N6 C14 1.459(3) . ?
N5 C11 1.347(3) . ?
N5 C13 1.358(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
O2 S1 O1 119.20(9) . . ?
O2 S1 N1 109.41(9) . . ?
O1 S1 N1 103.30(9) . . ?
O2 S1 C1 109.28(9) . . ?
O1 S1 C1 108.45(9) . . ?
N1 S1 C1 106.41(9) . . ?
C3 C2 C1 119.85(18) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
N2 C4 C5 119.93(18) . . ?
N2 C4 C3 121.40(18) . . ?
C5 C4 C3 118.65(18) . . ?
C7 N1 S1 124.35(15) . . ?
C7 N1 H1 119.7(18) . . ?
S1 N1 H1 115.7(18) . . ?
C4 N2 H2A 118.9(17) . . ?
C4 N2 H2B 119.2(16) . . ?
H2A N2 H2B 118(2) . . ?
C5 C6 C1 119.71(18) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C6 C5 C4 120.65(18) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C2 C1 C6 120.45(18) . . ?
C2 C1 S1 120.45(15) . . ?
C6 C1 S1 119.08(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C7 N1 122.21(18) . . ?
O3 C7 C8 124.15(18) . . ?
N1 C7 C8 113.64(17) . . ?
C2 C3 C4 120.65(18) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C10 N4 C11 119.48(17) . . ?
C10 N4 C16 119.34(18) . . ?
C11 N4 C16 120.44(18) . . ?
C10 N3 C9 126.76(17) . . ?
C10 N3 C15 115.36(17) . . ?
C9 N3 C15 117.68(17) . . ?
C11 C12 N6 106.77(18) . . ?
C11 C12 C9 123.33(19) . . ?
N6 C12 C9 129.8(2) . . ?
C13 N6 C12 105.30(17) . . ?
C13 N6 C14 125.17(19) . . ?
C12 N6 C14 129.52(19) . . ?
O5 C10 N4 121.58(19) . . ?
O5 C10 N3 121.30(19) . . ?
N4 C10 N3 117.12(18) . . ?
C11 N5 C13 103.74(18) . . ?
N5 C11 C12 111.55(19) . . ?
N5 C11 N4 126.82(19) . . ?
C12 C11 N4 121.62(18) . . ?
O4 C9 N3 121.79(19) . . ?
O4 C9 C12 126.6(2) . . ?
N3 C9 C12 111.55(18) . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C13 N5 112.62(19) . . ?
N6 C13 H13 123.7 . . ?
N5 C13 H13 123.7 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.97
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.059
_database_code_depnum_ccdc_archive 'CCDC 981354'
#######################################################################
#
#                 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_SACT-INIC

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
N-4-aminophenylsulfonylacetamidePyridine-4-carboxamide
_chemical_name_common            SulfacetamideIsonicotinamidecocrystal
_chemical_melting_point          394
_chemical_formula_moiety         'C8 H10 N2 O3 S, C6 H6 N2 O, C6 H6 N2 O'
_chemical_formula_sum            'C20 H22 N6 O5 S'
_chemical_formula_weight         458.50

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           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

loop_
_symmetry_equiv_pos_as_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                   10.7667(4)
_cell_length_b                   9.7508(4)
_cell_length_c                   21.1014(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.176(3)
_cell_angle_gamma                90.00
_cell_volume                     2202.45(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3337
_cell_measurement_theta_min      2.8464
_cell_measurement_theta_max      26.3142

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9136
_exptl_absorpt_correction_T_max  0.9554
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3291
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7836
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         24.71
_reflns_number_total             3762
_reflns_number_gt                3002
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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)+(0.0480P)²+0.3377P] 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         3762
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1057
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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 0.25606(5) -0.02468(6) 0.19191(3) 0.05254(19) Uani 1 1 d . . .
O5 O 0.07227(14) 0.60889(15) 0.56333(6) 0.0522(4) Uani 1 1 d . . .
C11 C 0.33850(16) 0.4771(2) 0.01935(8) 0.0374(4) Uani 1 1 d . . .
O4 O 0.26964(15) 0.61616(16) -0.06963(7) 0.0599(4) Uani 1 1 d . . .
N1 N 0.14066(15) -0.11160(18) 0.21799(8) 0.0451(4) Uani 1 1 d . . .
N4 N 0.33952(19) 0.4069(2) -0.09051(9) 0.0507(5) Uani 1 1 d . . .
C18 C 0.14825(18) 0.5610(2) 0.69453(9) 0.0436(5) Uani 1 1 d . . .
H18 H 0.0789 0.6177 0.6864 0.052 Uiso 1 1 calc R . .
N3 N 0.38458(16) 0.43710(19) 0.15076(8) 0.0496(4) Uani 1 1 d . . .
N5 N 0.30656(16) 0.46838(19) 0.77028(7) 0.0494(5) Uani 1 1 d . . .
C14 C 0.31312(17) 0.5045(2) -0.05085(9) 0.0411(5) Uani 1 1 d . . .
C12 C 0.3157(2) 0.5786(2) 0.06215(9) 0.0498(5) Uani 1 1 d . . .
H12 H 0.2847 0.6632 0.0475 0.060 Uiso 1 1 calc R . .
C17 C 0.19554(17) 0.49087(19) 0.64563(8) 0.0375(4) Uani 1 1 d . . .
N6 N 0.13205(19) 0.3938(2) 0.54250(9) 0.0523(5) Uani 1 1 d . . .
C10 C 0.38523(17) 0.3543(2) 0.04460(8) 0.0421(5) Uani 1 1 d . . .
H10 H 0.4016 0.2823 0.0178 0.050 Uiso 1 1 calc R . .
C7 C 0.06315(18) -0.1962(2) 0.18005(10) 0.0458(5) Uani 1 1 d . . .
O3 O 0.07767(16) -0.21428(17) 0.12457(7) 0.0689(5) Uani 1 1 d . . .
C20 C 0.12844(18) 0.5027(2) 0.57979(9) 0.0412(5) Uani 1 1 d . . .
C6 C 0.13484(19) 0.2084(2) 0.15282(10) 0.0514(6) Uani 1 1 d . . .
H6 H 0.1431 0.2335 0.1956 0.062 Uiso 1 1 calc R . .
C1 C 0.18524(19) 0.0861(2) 0.13446(9) 0.0473(5) Uani 1 1 d . . .
C9 C 0.40727(18) 0.3399(2) 0.10964(9) 0.0468(5) Uani 1 1 d . . .
H9 H 0.4400 0.2571 0.1257 0.056 Uiso 1 1 calc R . .
O2 O 0.33578(14) -0.11656(19) 0.16304(8) 0.0725(5) Uani 1 1 d . . .
C16 C 0.30131(19) 0.4121(2) 0.65988(9) 0.0479(5) Uani 1 1 d . . .
H16 H 0.3368 0.3648 0.6280 0.057 Uiso 1 1 calc R . .
C19 C 0.2059(2) 0.5453(2) 0.75544(9) 0.0482(5) Uani 1 1 d . . .
H19 H 0.1723 0.5914 0.7882 0.058 Uiso 1 1 calc R . .
C13 C 0.3389(2) 0.5546(2) 0.12640(10) 0.0554(6) Uani 1 1 d . . .
H13 H 0.3217 0.6242 0.1543 0.067 Uiso 1 1 calc R . .
O1 O 0.30527(15) 0.05206(19) 0.24645(7) 0.0727(5) Uani 1 1 d . . .
C3 C 0.1141(2) 0.1348(2) 0.02604(10) 0.0578(6) Uani 1 1 d . . .
H3 H 0.1090 0.1108 -0.0168 0.069 Uiso 1 1 calc R . .
C15 C 0.3531(2) 0.4052(2) 0.72240(10) 0.0515(5) Uani 1 1 d . . .
H15 H 0.4251 0.3530 0.7316 0.062 Uiso 1 1 calc R . .
C2 C 0.1748(2) 0.0502(2) 0.07061(10) 0.0564(6) Uani 1 1 d . . .
H2 H 0.2091 -0.0317 0.0581 0.068 Uiso 1 1 calc R . .
C4 C 0.0598(2) 0.2565(2) 0.04360(10) 0.0545(6) Uani 1 1 d . . .
C5 C 0.0728(2) 0.2925(3) 0.10804(10) 0.0572(6) Uani 1 1 d . . .
H5 H 0.0390 0.3745 0.1207 0.069 Uiso 1 1 calc R . .
N2 N -0.0013(3) 0.3406(3) -0.00106(13) 0.0818(7) Uani 1 1 d . . .
C8 C -0.03808(19) -0.2621(2) 0.21162(11) 0.0592(6) Uani 1 1 d . . .
H8A H -0.0170 -0.3563 0.2206 0.089 Uiso 1 1 calc R . .
H8B H -0.1148 -0.2576 0.1840 0.089 Uiso 1 1 calc R . .
H8C H -0.0479 -0.2151 0.2507 0.089 Uiso 1 1 calc R . .
H4A H 0.3690(19) 0.330(2) -0.0784(9) 0.048(6) Uiso 1 1 d . . .
H1 H 0.131(2) -0.095(2) 0.2568(11) 0.066(7) Uiso 1 1 d . . .
H6A H 0.168(2) 0.312(3) 0.5562(11) 0.069(8) Uiso 1 1 d . . .
H4B H 0.331(2) 0.426(3) -0.1310(13) 0.076(8) Uiso 1 1 d . . .
H6B H 0.086(2) 0.393(3) 0.5079(11) 0.069(8) Uiso 1 1 d . . .
H2A H -0.015(3) 0.312(3) -0.0406(14) 0.104(11) Uiso 1 1 d . . .
H2B H -0.040(3) 0.409(4) 0.0109(15) 0.112(13) Uiso 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
S1 O2 1.4224(17) . ?
S1 O1 1.4262(16) . ?
S1 N1 1.6470(17) . ?
S1 C1 1.737(2) . ?
O5 C20 1.230(2) . ?
C11 C12 1.380(3) . ?
C11 C10 1.382(3) . ?
C11 C14 1.501(3) . ?
O4 C14 1.234(2) . ?
N1 C7 1.369(3) . ?
N1 H1 0.85(2) . ?
N4 C14 1.318(3) . ?
N4 H4A 0.84(2) . ?
N4 H4B 0.87(3) . ?
C18 C19 1.374(3) . ?
C18 C17 1.380(3) . ?
C18 H18 0.9300 . ?
N3 C9 1.326(3) . ?
N3 C13 1.329(3) . ?
N5 C15 1.327(3) . ?
N5 C19 1.328(3) . ?
C12 C13 1.372(3) . ?
C12 H12 0.9300 . ?
C17 C16 1.380(3) . ?
C17 C20 1.500(2) . ?
N6 C20 1.325(3) . ?
N6 H6A 0.92(3) . ?
N6 H6B 0.84(2) . ?
C10 C9 1.375(3) . ?
C10 H10 0.9300 . ?
C7 O3 1.211(2) . ?
C7 C8 1.484(3) . ?
C6 C5 1.369(3) . ?
C6 C1 1.383(3) . ?
C6 H6 0.9300 . ?
C1 C2 1.385(3) . ?
C9 H9 0.9300 . ?
C16 C15 1.378(3) . ?
C16 H16 0.9300 . ?
C19 H19 0.9300 . ?
C13 H13 0.9300 . ?
C3 C2 1.364(3) . ?
C3 C4 1.391(3) . ?
C3 H3 0.9300 . ?
C15 H15 0.9300 . ?
C2 H2 0.9300 . ?
C4 N2 1.364(3) . ?
C4 C5 1.397(3) . ?
C5 H5 0.9300 . ?
N2 H2A 0.88(3) . ?
N2 H2B 0.84(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
O2 S1 O1 119.16(11) . . ?
O2 S1 N1 109.31(10) . . ?
O1 S1 N1 103.20(10) . . ?
O2 S1 C1 109.42(10) . . ?
O1 S1 C1 109.51(11) . . ?
N1 S1 C1 105.24(9) . . ?
C12 C11 C10 116.86(17) . . ?
C12 C11 C14 119.46(18) . . ?
C10 C11 C14 123.68(17) . . ?
C7 N1 S1 123.30(15) . . ?
C7 N1 H1 123.4(16) . . ?
S1 N1 H1 113.2(16) . . ?
C14 N4 H4A 123.3(14) . . ?
C14 N4 H4B 117.4(17) . . ?
H4A N4 H4B 119(2) . . ?
C19 C18 C17 118.58(19) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C9 N3 C13 116.76(17) . . ?
C15 N5 C19 116.66(17) . . ?
O4 C14 N4 122.25(19) . . ?
O4 C14 C11 119.77(18) . . ?
N4 C14 C11 117.97(19) . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C16 C17 C18 118.37(17) . . ?
C16 C17 C20 123.28(18) . . ?
C18 C17 C20 118.34(18) . . ?
C20 N6 H6A 123.1(14) . . ?
C20 N6 H6B 118.1(17) . . ?
H6A N6 H6B 117(2) . . ?
C9 C10 C11 119.36(18) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
O3 C7 N1 121.28(19) . . ?
O3 C7 C8 123.28(19) . . ?
N1 C7 C8 115.44(19) . . ?
O5 C20 N6 123.49(18) . . ?
O5 C20 C17 119.96(18) . . ?
N6 C20 C17 116.54(19) . . ?
C5 C6 C1 120.00(19) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C6 C1 C2 119.8(2) . . ?
C6 C1 S1 119.78(16) . . ?
C2 C1 S1 120.37(18) . . ?
N3 C9 C10 123.8(2) . . ?
N3 C9 H9 118.1 . . ?
C10 C9 H9 118.1 . . ?
C15 C16 C17 118.42(19) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
N5 C19 C18 123.93(19) . . ?
N5 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
N3 C13 C12 123.4(2) . . ?
N3 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
N5 C15 C16 124.0(2) . . ?
N5 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
N2 C4 C3 121.0(2) . . ?
N2 C4 C5 120.8(2) . . ?
C3 C4 C5 118.2(2) . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C4 N2 H2A 119(2) . . ?
C4 N2 H2B 119(2) . . ?
H2A N2 H2B 120(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.051
_database_code_depnum_ccdc_archive 'CCDC 981355'
#######################################################################
#
#                 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_SACT-THEO

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
N-4-aminophenylsulfonylacetamide1,3-dimethyl-7H-purine-2,6-dione
_chemical_name_common            SulfacetamideTheophyllinecocrystal
_chemical_melting_point          444
_chemical_formula_moiety         'C8 H10 N2 O3 S, C7 H8 N4 O2'
_chemical_formula_sum            'C15 H18 N6 O5 S'
_chemical_formula_weight         394.41

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           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6640(7)
_cell_length_b                   14.9675(13)
_cell_length_c                   15.3632(15)
_cell_angle_alpha                110.234(2)
_cell_angle_beta                 106.3650(10)
_cell_angle_gamma                97.2830(10)
_cell_volume                     1737.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5363
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      25.97

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8979
_exptl_absorpt_correction_T_max  0.9470
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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            18179
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         26.07
_reflns_number_total             6823
_reflns_number_gt                5929
_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)+(0.0701P)²+1.8533P] 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         6823
_refine_ls_number_parameters     525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.953
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.99711(7) 0.11307(4) 0.17353(4) 0.01745(15) Uani 1 1 d . . .
S2 S 0.72334(7) 0.61175(4) 0.17688(4) 0.01542(14) Uani 1 1 d . . .
O3 O 0.72130(19) -0.05848(12) 0.03162(12) 0.0197(4) Uani 1 1 d . . .
O6 O 0.79450(19) 0.44775(12) 0.03293(12) 0.0190(4) Uani 1 1 d . . .
O4 O 0.69800(19) 0.64010(12) 0.09529(12) 0.0198(4) Uani 1 1 d . . .
O2 O 0.9490(2) 0.14130(12) 0.09197(13) 0.0229(4) Uani 1 1 d . . .
O8 O 0.3673(2) 0.37690(13) 0.46182(12) 0.0261(4) Uani 1 1 d . . .
O7 O -0.1122(2) 0.38857(12) 0.24864(12) 0.0219(4) Uani 1 1 d . . .
O1 O 1.1617(2) 0.15738(12) 0.24613(13) 0.0247(4) Uani 1 1 d . . .
O5 O 0.6451(2) 0.65082(12) 0.24781(12) 0.0213(4) Uani 1 1 d . . .
N8 N 0.0964(2) 0.41371(14) 0.12260(15) 0.0175(4) Uani 1 1 d . . .
N4 N 0.6447(2) 0.49110(14) 0.13296(14) 0.0168(4) Uani 1 1 d . . .
N5 N 0.1303(2) 0.38210(14) 0.35441(14) 0.0187(4) Uani 1 1 d . . .
N7 N 0.3677(2) 0.42396(14) 0.17521(14) 0.0179(4) Uani 1 1 d . . .
N1 N 0.9915(3) -0.00607(15) 0.13162(15) 0.0182(4) Uani 1 1 d . . .
N3 N 1.4337(3) 0.65355(16) 0.37045(17) 0.0229(5) Uani 1 1 d . . .
N2 N 0.5084(3) 0.17141(17) 0.37408(18) 0.0250(5) Uani 1 1 d . . .
C8 C 0.8687(3) -0.18080(17) 0.04281(18) 0.0212(5) Uani 1 1 d . . .
H8A H 0.8317 -0.2057 0.0867 0.032 Uiso 1 1 calc R . .
H8B H 0.9851 -0.1821 0.0527 0.032 Uiso 1 1 calc R . .
H8C H 0.7999 -0.2223 -0.0262 0.032 Uiso 1 1 calc R . .
N6 N 0.3842(2) 0.39648(14) 0.32448(14) 0.0181(4) Uani 1 1 d . . .
C9 C 0.9349(3) 0.63251(16) 0.23729(17) 0.0164(5) Uani 1 1 d . . .
C19 C 0.1336(3) 0.39973(16) 0.20973(17) 0.0162(5) Uani 1 1 d . . .
C18 C 0.3002(3) 0.40589(16) 0.23908(17) 0.0160(5) Uani 1 1 d . . .
C16 C 0.6132(3) 0.31774(17) 0.03940(18) 0.0220(5) Uani 1 1 d . . .
H16A H 0.5384 0.2887 -0.0298 0.033 Uiso 1 1 calc R . .
H16B H 0.5499 0.3136 0.0822 0.033 Uiso 1 1 calc R . .
H16C H 0.6996 0.2819 0.0476 0.033 Uiso 1 1 calc R . .
C6 C 0.8816(3) 0.11904(17) 0.32226(17) 0.0191(5) Uani 1 1 d . . .
H6 H 0.9810 0.1034 0.3512 0.023 Uiso 1 1 calc R . .
C1 C 0.8513(3) 0.12781(17) 0.23187(17) 0.0169(5) Uani 1 1 d . . .
C4 C 0.6196(3) 0.15535(17) 0.32699(17) 0.0188(5) Uani 1 1 d . . .
C3 C 0.5906(3) 0.16329(17) 0.23562(17) 0.0187(5) Uani 1 1 d . . .
H3 H 0.4908 0.1781 0.2058 0.022 Uiso 1 1 calc R . .
C20 C 0.0348(3) 0.38946(16) 0.26729(17) 0.0167(5) Uani 1 1 d . . .
C15 C 0.6923(3) 0.42339(17) 0.06720(17) 0.0173(5) Uani 1 1 d . . .
C2 C 0.7052(3) 0.14984(17) 0.18865(17) 0.0181(5) Uani 1 1 d . . .
H2 H 0.6845 0.1556 0.1270 0.022 Uiso 1 1 calc R . .
C11 C 1.1587(3) 0.64243(18) 0.37744(18) 0.0204(5) Uani 1 1 d . . .
H11 H 1.1973 0.6436 0.4423 0.024 Uiso 1 1 calc R . .
C12 C 1.2722(3) 0.65059(16) 0.32906(17) 0.0178(5) Uani 1 1 d . . .
C5 C 0.7679(3) 0.13296(17) 0.36964(18) 0.0202(5) Uani 1 1 d . . .
H5 H 0.7897 0.1274 0.4315 0.024 Uiso 1 1 calc R . .
C10 C 0.9919(3) 0.63269(17) 0.33200(17) 0.0194(5) Uani 1 1 d . . .
H10 H 0.9162 0.6261 0.3650 0.023 Uiso 1 1 calc R . .
C14 C 1.0471(3) 0.64495(16) 0.18993(17) 0.0171(5) Uani 1 1 d . . .
H14 H 1.0086 0.6468 0.1264 0.021 Uiso 1 1 calc R . .
C13 C 1.2133(3) 0.65447(17) 0.23539(17) 0.0188(5) Uani 1 1 d . . .
H13 H 1.2891 0.6638 0.2033 0.023 Uiso 1 1 calc R . .
C17 C 0.2994(3) 0.38443(17) 0.38436(17) 0.0193(5) Uani 1 1 d . . .
C7 C 0.8525(3) -0.07795(17) 0.06598(16) 0.0165(5) Uani 1 1 d . . .
C21 C 0.2382(3) 0.42890(17) 0.10605(17) 0.0191(5) Uani 1 1 d . . .
H21 H 0.2468 0.4419 0.0510 0.023 Uiso 1 1 calc R . .
C23 C 0.5639(3) 0.40689(19) 0.35543(19) 0.0239(5) Uani 1 1 d . . .
H23A H 0.6218 0.4765 0.3941 0.036 Uiso 1 1 calc R . .
H23B H 0.5956 0.3816 0.2968 0.036 Uiso 1 1 calc R . .
H23C H 0.5947 0.3695 0.3961 0.036 Uiso 1 1 calc R . .
C22 C 0.0449(3) 0.37028(19) 0.42097(18) 0.0248(5) Uani 1 1 d . . .
H22A H 0.0732 0.3165 0.4397 0.037 Uiso 1 1 calc R . .
H22B H -0.0754 0.3550 0.3872 0.037 Uiso 1 1 calc R . .
H22C H 0.0799 0.4314 0.4805 0.037 Uiso 1 1 calc R . .
O9 O 0.8118(2) 0.88232(13) 0.26849(13) 0.0251(4) Uani 1 1 d . . .
O10 O 0.5076(2) 0.88928(13) 0.47022(13) 0.0292(4) Uani 1 1 d . . .
N12 N 0.5088(2) 0.91781(15) 0.13412(15) 0.0186(4) Uani 1 1 d . . .
C26 C 0.5368(3) 0.90160(17) 0.21964(17) 0.0175(5) Uani 1 1 d . . .
N10 N 0.3809(2) 0.90278(14) 0.32599(14) 0.0190(4) Uani 1 1 d . . .
N11 N 0.2843(2) 0.93180(14) 0.17577(14) 0.0184(4) Uani 1 1 d . . .
N9 N 0.6537(2) 0.88071(15) 0.36617(15) 0.0211(4) Uani 1 1 d . . .
C28 C 0.3587(3) 0.93596(17) 0.11155(17) 0.0189(5) Uani 1 1 d . . .
H28 H 0.3101 0.9503 0.0558 0.023 Uiso 1 1 calc R . .
C25 C 0.3975(3) 0.91096(16) 0.24292(17) 0.0172(5) Uani 1 1 d . . .
C27 C 0.6801(3) 0.88694(17) 0.28145(18) 0.0196(5) Uani 1 1 d . . .
C30 C 0.2274(3) 0.9111(2) 0.3470(2) 0.0268(6) Uani 1 1 d . . .
H30A H 0.2269 0.8889 0.3999 0.040 Uiso 1 1 calc R . .
H30B H 0.1317 0.8701 0.2871 0.040 Uiso 1 1 calc R . .
H30C H 0.2209 0.9798 0.3679 0.040 Uiso 1 1 calc R . .
C24 C 0.5128(3) 0.89101(17) 0.39241(17) 0.0210(5) Uani 1 1 d . . .
C29 C 0.7908(3) 0.86403(19) 0.43524(19) 0.0273(6) Uani 1 1 d . . .
H29A H 0.8628 0.9274 0.4859 0.041 Uiso 1 1 calc R . .
H29B H 0.8552 0.8277 0.3990 0.041 Uiso 1 1 calc R . .
H29C H 0.7460 0.8258 0.4670 0.041 Uiso 1 1 calc R . .
H4 H 0.577(3) 0.474(2) 0.157(2) 0.022(7) Uiso 1 1 d . . .
H3A H 1.499(4) 0.652(2) 0.339(2) 0.029(8) Uiso 1 1 d . . .
H8D H 0.007(4) 0.423(2) 0.092(2) 0.021(7) Uiso 1 1 d . . .
H2A H 0.411(4) 0.174(2) 0.342(2) 0.034(8) Uiso 1 1 d . . .
H2B H 0.517(4) 0.158(2) 0.424(2) 0.029(8) Uiso 1 1 d . . .
H12A H 0.576(5) 0.924(3) 0.104(3) 0.055(11) Uiso 1 1 d . . .
H3B H 1.470(4) 0.647(2) 0.426(3) 0.043(10) Uiso 1 1 d . . .
H1 H 1.077(4) -0.021(3) 0.155(3) 0.050(10) Uiso 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
S1 O2 1.4280(18) . ?
S1 O1 1.4385(17) . ?
S1 N1 1.662(2) . ?
S1 C1 1.738(2) . ?
S2 O4 1.4269(17) . ?
S2 O5 1.4366(17) . ?
S2 N4 1.663(2) . ?
S2 C9 1.737(2) . ?
O3 C7 1.228(3) . ?
O6 C15 1.228(3) . ?
O8 C17 1.221(3) . ?
O7 C20 1.221(3) . ?
N8 C21 1.331(3) . ?
N8 C19 1.381(3) . ?
N8 H8D 0.84(3) . ?
N4 C15 1.360(3) . ?
N4 H4 0.83(3) . ?
N5 C17 1.399(3) . ?
N5 C20 1.411(3) . ?
N5 C22 1.464(3) . ?
N7 C21 1.340(3) . ?
N7 C18 1.358(3) . ?
N1 C7 1.364(3) . ?
N1 H1 0.82(4) . ?
N3 C12 1.352(3) . ?
N3 H3A 0.84(3) . ?
N3 H3B 0.86(4) . ?
N2 C4 1.357(3) . ?
N2 H2A 0.86(3) . ?
N2 H2B 0.84(3) . ?
C8 C7 1.490(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N6 C17 1.371(3) . ?
N6 C18 1.374(3) . ?
N6 C23 1.465(3) . ?
C9 C14 1.398(3) . ?
C9 C10 1.398(3) . ?
C19 C18 1.365(3) . ?
C19 C20 1.424(3) . ?
C16 C15 1.499(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 C5 1.376(3) . ?
C6 C1 1.394(3) . ?
C6 H6 0.9500 . ?
C1 C2 1.391(3) . ?
C4 C3 1.404(3) . ?
C4 C5 1.407(3) . ?
C3 C2 1.379(3) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C11 C10 1.379(3) . ?
C11 C12 1.407(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.409(3) . ?
C5 H5 0.9500 . ?
C10 H10 0.9500 . ?
C14 C13 1.376(3) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
C21 H21 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O9 C27 1.218(3) . ?
O10 C24 1.218(3) . ?
N12 C28 1.336(3) . ?
N12 C26 1.378(3) . ?
N12 H12A 0.85(4) . ?
C26 C25 1.362(3) . ?
C26 C27 1.429(3) . ?
N10 C25 1.368(3) . ?
N10 C24 1.378(3) . ?
N10 C30 1.464(3) . ?
N11 C28 1.335(3) . ?
N11 C25 1.361(3) . ?
N9 C24 1.399(3) . ?
N9 C27 1.415(3) . ?
N9 C29 1.465(3) . ?
C28 H28 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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
O2 S1 O1 118.96(11) . . ?
O2 S1 N1 109.43(10) . . ?
O1 S1 N1 102.91(10) . . ?
O2 S1 C1 108.80(10) . . ?
O1 S1 C1 109.70(11) . . ?
N1 S1 C1 106.25(11) . . ?
O4 S2 O5 119.03(10) . . ?
O4 S2 N4 108.44(10) . . ?
O5 S2 N4 102.99(10) . . ?
O4 S2 C9 109.33(10) . . ?
O5 S2 C9 109.89(10) . . ?
N4 S2 C9 106.30(10) . . ?
C21 N8 C19 106.8(2) . . ?
C21 N8 H8D 125.2(19) . . ?
C19 N8 H8D 126.8(19) . . ?
C15 N4 S2 123.70(17) . . ?
C15 N4 H4 121.3(19) . . ?
S2 N4 H4 114.9(19) . . ?
C17 N5 C20 126.9(2) . . ?
C17 N5 C22 115.88(19) . . ?
C20 N5 C22 117.26(19) . . ?
C21 N7 C18 103.64(19) . . ?
C7 N1 S1 123.56(17) . . ?
C7 N1 H1 120(2) . . ?
S1 N1 H1 116(2) . . ?
C12 N3 H3A 121(2) . . ?
C12 N3 H3B 122(2) . . ?
H3A N3 H3B 116(3) . . ?
C4 N2 H2A 118(2) . . ?
C4 N2 H2B 121(2) . . ?
H2A N2 H2B 117(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 N6 C18 118.93(19) . . ?
C17 N6 C23 120.17(19) . . ?
C18 N6 C23 120.7(2) . . ?
C14 C9 C10 120.1(2) . . ?
C14 C9 S2 120.24(17) . . ?
C10 C9 S2 119.59(17) . . ?
C18 C19 N8 105.0(2) . . ?
C18 C19 C20 123.3(2) . . ?
N8 C19 C20 131.4(2) . . ?
N7 C18 C19 111.6(2) . . ?
N7 C18 N6 126.1(2) . . ?
C19 C18 N6 122.2(2) . . ?
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 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C2 C1 C6 120.1(2) . . ?
C2 C1 S1 119.66(18) . . ?
C6 C1 S1 120.19(18) . . ?
N2 C4 C3 120.4(2) . . ?
N2 C4 C5 120.9(2) . . ?
C3 C4 C5 118.7(2) . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
O7 C20 N5 121.9(2) . . ?
O7 C20 C19 127.2(2) . . ?
N5 C20 C19 110.93(19) . . ?
O6 C15 N4 121.7(2) . . ?
O6 C15 C16 122.1(2) . . ?
N4 C15 C16 116.2(2) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
N3 C12 C13 120.5(2) . . ?
N3 C12 C11 121.1(2) . . ?
C13 C12 C11 118.4(2) . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C11 C10 C9 119.7(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C13 C14 C9 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
O8 C17 N6 122.1(2) . . ?
O8 C17 N5 120.2(2) . . ?
N6 C17 N5 117.6(2) . . ?
O3 C7 N1 121.7(2) . . ?
O3 C7 C8 122.6(2) . . ?
N1 C7 C8 115.7(2) . . ?
N8 C21 N7 112.8(2) . . ?
N8 C21 H21 123.6 . . ?
N7 C21 H21 123.6 . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 N12 C26 106.8(2) . . ?
C28 N12 H12A 124(2) . . ?
C26 N12 H12A 129(2) . . ?
C25 C26 N12 105.1(2) . . ?
C25 C26 C27 123.2(2) . . ?
N12 C26 C27 131.4(2) . . ?
C25 N10 C24 119.4(2) . . ?
C25 N10 C30 120.6(2) . . ?
C24 N10 C30 119.9(2) . . ?
C28 N11 C25 103.72(19) . . ?
C24 N9 C27 127.2(2) . . ?
C24 N9 C29 116.5(2) . . ?
C27 N9 C29 116.3(2) . . ?
N11 C28 N12 112.7(2) . . ?
N11 C28 H28 123.6 . . ?
N12 C28 H28 123.6 . . ?
C26 C25 N11 111.6(2) . . ?
C26 C25 N10 122.4(2) . . ?
N11 C25 N10 126.0(2) . . ?
O9 C27 N9 121.8(2) . . ?
O9 C27 C26 127.4(2) . . ?
N9 C27 C26 110.7(2) . . ?
N10 C30 H30A 109.5 . . ?
N10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O10 C24 N10 121.8(2) . . ?
O10 C24 N9 121.4(2) . . ?
N10 C24 N9 116.8(2) . . ?
N9 C29 H29A 109.5 . . ?
N9 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N9 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.07
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 981356'
