##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_database_code_depnum_ccdc_archive 'CCDC 1588306'
_audit_creation_method     'SHELXL-2014/7'
_chemical_name_systematic
;
5-Methyl-2-thiouracil--2,4-diaminopyrimidine (1/2)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C5 H6 N2 O S, 2(C4 H6 N4)'
_chemical_formula_sum     'C13 H18 N10 O S'
_chemical_formula_iupac     'C5 H6 N2 O S, 2C4 H6 N4'
_chemical_formula_weight     362.43
_chemical_melting_point     ?
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.7255(9)
_cell_length_b     9.1381(14)
_cell_length_c     12.4594(17)
_cell_angle_alpha     92.241(11)
_cell_angle_beta     104.034(10)
_cell_angle_gamma     97.248(11)
_cell_volume     844.3(2)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     11686
_cell_measurement_theta_min     3.38
_cell_measurement_theta_max     26.22
_cell_measurement_temperature     173(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.310
_exptl_crystal_size_mid     0.210
_exptl_crystal_size_min     0.200
_exptl_crystal_density_diffrn     1.426
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     380
_exptl_absorpt_coefficient_mu     0.218
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
_shelx_estimated_absorpt_T_min     0.935
_shelx_estimated_absorpt_T_max     0.958
_exptl_absorpt_correction_T_min     0.821
_exptl_absorpt_correction_T_max     1.000
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'STOE IPDS II two-circle diffractometer'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7146
_diffrn_reflns_av_R_equivalents     0.0406
_diffrn_reflns_theta_min     3.380
_diffrn_reflns_theta_max     25.854
_diffrn_reflns_theta_full     25.000
_diffrn_measured_fraction_theta_max     0.986
_diffrn_measured_fraction_theta_full     0.992
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_refine_special_details     ?
_reflns_number_total     3233
_reflns_number_gt     2752
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0440
_refine_ls_R_factor_gt     0.0354
_refine_ls_wR_factor_gt     0.0897
_refine_ls_wR_factor_ref     0.0928
_refine_ls_goodness_of_fit_ref     1.037
_refine_ls_restrained_S_all     1.035
_refine_ls_number_reflns     3233
_refine_ls_number_parameters     257
_refine_ls_number_restraints     10
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0526P)²+0.1481P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.226
_refine_diff_density_min     -0.249
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
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'
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
Mercury (Version 3.9, Macrae et al.,  2008) and XP in
SHELXTL-Plus (Sheldrick,
2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    N N1A 0.36696(18) 0.55829(15) 0.66190(11) 0.0263(3) Uani d 1 . .
    H H1A 0.434(2) 0.556(2) 0.7282(13) 0.032 Uiso d 1 . .
    C C2A 0.3463(2) 0.43970(17) 0.59002(12) 0.0246(3) Uani d 1 . .
    S S21A 0.44038(6) 0.28702(5) 0.62632(3) 0.03083(13) Uani d 1 . .
    N N3A 0.24595(17) 0.45105(14) 0.48589(10) 0.0239(3) Uani d 1 . .
    H H3A 0.228(2) 0.3744(18) 0.4370(14) 0.029 Uiso d 1 . .
    C C4A 0.1669(2) 0.57323(17) 0.44852(12) 0.0243(3) Uani d 1 . .
    O O41A 0.07836(16) 0.56900(12) 0.35151(9) 0.0305(3) Uani d 1 . .
    C C5A 0.1940(2) 0.69727(17) 0.52912(12) 0.0246(3) Uani d 1 . .
    C C51A 0.1126(3) 0.83359(18) 0.49507(14) 0.0333(4) Uani d 1 . .
    H H51A 0.1522 0.9104 0.5564 0.050 Uiso calc 1 . .
    H H52A -0.0191 0.8107 0.4763 0.050 Uiso calc 1 . .
    H H53A 0.1514 0.8690 0.4302 0.050 Uiso calc 1 . .
    C C6A 0.2927(2) 0.68306(18) 0.63184(13) 0.0268(3) Uani d 1 . .
    H H6A 0.3117 0.7634 0.6860 0.032 Uiso calc 1 . .
    N N1B 0.57109(17) 0.59745(15) 0.88240(11) 0.0273(3) Uani d 1 . .
    C C2B 0.7191(2) 0.54425(17) 0.93589(12) 0.0235(3) Uani d 1 . .
    N N21B 0.7726(2) 0.43075(15) 0.88358(12) 0.0291(3) Uani d 1 . .
    H H21B 0.720(3) 0.413(2) 0.8126(13) 0.035 Uiso d 1 . .
    H H22B 0.888(2) 0.424(2) 0.9046(15) 0.035 Uiso d 1 . .
    N N3B 0.81924(17) 0.58941(14) 1.03905(10) 0.0242(3) Uani d 1 . .
    C C4B 0.7641(2) 0.69717(18) 1.09314(12) 0.0256(3) Uani d 1 . .
    N N41B 0.8598(2) 0.74284(18) 1.19726(11) 0.0336(3) Uani d 1 . .
    H H41B 0.938(3) 0.688(2) 1.2337(16) 0.040 Uiso d 1 . .
    H H42B 0.805(3) 0.791(2) 1.2392(16) 0.040 Uiso d 1 . .
    C C5B 0.6133(2) 0.76298(18) 1.04278(13) 0.0290(3) Uani d 1 . .
    H H5B 0.5764 0.8421 1.0795 0.035 Uiso calc 1 . .
    C C6B 0.5225(2) 0.70760(18) 0.93867(13) 0.0289(3) Uani d 1 . .
    H H6B 0.4185 0.7492 0.9035 0.035 Uiso calc 1 . .
    N N1C 0.19948(19) 0.21725(15) 0.32059(11) 0.0280(3) Uani d 1 . .
    C C2C 0.0924(2) 0.20734(16) 0.21725(12) 0.0246(3) Uani d 1 . .
    N N21C -0.02932(19) 0.30457(16) 0.19594(12) 0.0296(3) Uani d 1 . .
    H H21C -0.008(3) 0.3812(19) 0.2444(15) 0.035 Uiso d 1 . .
    H H22C -0.073(3) 0.319(2) 0.1239(13) 0.035 Uiso d 1 . .
    N N3C 0.08906(18) 0.10809(14) 0.13442(10) 0.0261(3) Uani d 1 . .
    C C4C 0.2033(2) 0.00810(17) 0.15581(13) 0.0272(3) Uani d 1 . .
    N N41C 0.2012(2) -0.09037(16) 0.07231(13) 0.0341(3) Uani d 1 . .
    H H41C 0.114(3) -0.090(2) 0.0102(14) 0.041 Uiso d 1 . .
    H H42C 0.254(3) -0.169(2) 0.0863(17) 0.041 Uiso d 1 . .
    C C5C 0.3224(2) 0.01019(18) 0.26110(14) 0.0322(4) Uani d 1 . .
    H H5C 0.4058 -0.0588 0.2771 0.039 Uiso calc 1 . .
    C C6C 0.3129(2) 0.11562(18) 0.33922(13) 0.0311(4) Uani d 1 . .
    H H6C 0.3912 0.1174 0.4111 0.037 Uiso calc 1 . .
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    N1A C2A . 1.347(2) ?
    N1A C6A . 1.365(2) ?
    N1A H1A . 0.865(15) ?
    C2A N3A . 1.356(2) ?
    C2A S21A . 1.6806(16) ?
    N3A C4A . 1.383(2) ?
    N3A H3A . 0.885(14) ?
    C4A O41A . 1.2324(18) ?
    C4A C5A . 1.444(2) ?
    C5A C6A . 1.342(2) ?
    C5A C51A . 1.495(2) ?
    C51A H51A . 0.9800 ?
    C51A H52A . 0.9800 ?
    C51A H53A . 0.9800 ?
    C6A H6A . 0.9500 ?
    N1B C2B . 1.336(2) ?
    N1B C6B . 1.346(2) ?
    C2B N3B . 1.348(2) ?
    C2B N21B . 1.363(2) ?
    N21B H21B . 0.878(15) ?
    N21B H22B . 0.877(15) ?
    N3B C4B . 1.341(2) ?
    C4B N41B . 1.349(2) ?
    C4B C5B . 1.401(2) ?
    N41B H41B . 0.886(16) ?
    N41B H42B . 0.881(15) ?
    C5B C6B . 1.360(2) ?
    C5B H5B . 0.9500 ?
    C6B H6B . 0.9500 ?
    N1C C2C . 1.344(2) ?
    N1C C6C . 1.345(2) ?
    C2C N3C . 1.3404(19) ?
    C2C N21C . 1.361(2) ?
    N21C H21C . 0.879(15) ?
    N21C H22C . 0.900(15) ?
    N3C C4C . 1.339(2) ?
    C4C N41C . 1.344(2) ?
    C4C C5C . 1.406(2) ?
    N41C H41C . 0.893(16) ?
    N41C H42C . 0.874(16) ?
    C5C C6C . 1.364(2) ?
    C5C H5C . 0.9500 ?
    C6C H6C . 0.9500 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2A N1A C6A . . 122.19(13) ?
    C2A N1A H1A . . 118.3(13) ?
    C6A N1A H1A . . 119.4(13) ?
    N1A C2A N3A . . 115.96(14) ?
    N1A C2A S21A . . 122.26(12) ?
    N3A C2A S21A . . 121.78(12) ?
    C2A N3A C4A . . 125.54(13) ?
    C2A N3A H3A . . 118.2(12) ?
    C4A N3A H3A . . 116.3(12) ?
    O41A C4A N3A . . 119.02(14) ?
    O41A C4A C5A . . 124.93(15) ?
    N3A C4A C5A . . 116.05(13) ?
    C6A C5A C4A . . 117.33(15) ?
    C6A C5A C51A . . 123.41(14) ?
    C4A C5A C51A . . 119.26(14) ?
    C5A C51A H51A . . 109.5 ?
    C5A C51A H52A . . 109.5 ?
    H51A C51A H52A . . 109.5 ?
    C5A C51A H53A . . 109.5 ?
    H51A C51A H53A . . 109.5 ?
    H52A C51A H53A . . 109.5 ?
    C5A C6A N1A . . 122.92(14) ?
    C5A C6A H6A . . 118.5 ?
    N1A C6A H6A . . 118.5 ?
    C2B N1B C6B . . 115.20(13) ?
    N1B C2B N3B . . 126.10(14) ?
    N1B C2B N21B . . 117.70(14) ?
    N3B C2B N21B . . 116.17(14) ?
    C2B N21B H21B . . 115.7(13) ?
    C2B N21B H22B . . 115.2(13) ?
    H21B N21B H22B . . 117.1(18) ?
    C4B N3B C2B . . 116.80(13) ?
    N3B C4B N41B . . 118.13(15) ?
    N3B C4B C5B . . 121.31(14) ?
    N41B C4B C5B . . 120.55(15) ?
    C4B N41B H41B . . 119.5(13) ?
    C4B N41B H42B . . 117.0(14) ?
    H41B N41B H42B . . 114.6(19) ?
    C6B C5B C4B . . 116.50(15) ?
    C6B C5B H5B . . 121.8 ?
    C4B C5B H5B . . 121.8 ?
    N1B C6B C5B . . 124.04(15) ?
    N1B C6B H6B . . 118.0 ?
    C5B C6B H6B . . 118.0 ?
    C2C N1C C6C . . 114.62(14) ?
    N3C C2C N1C . . 126.55(15) ?
    N3C C2C N21C . . 116.82(14) ?
    N1C C2C N21C . . 116.58(14) ?
    C2C N21C H21C . . 115.0(14) ?
    C2C N21C H22C . . 115.5(13) ?
    H21C N21C H22C . . 118.1(18) ?
    C4C N3C C2C . . 117.34(13) ?
    N3C C4C N41C . . 117.28(15) ?
    N3C C4C C5C . . 120.47(14) ?
    N41C C4C C5C . . 122.23(16) ?
    C4C N41C H41C . . 116.8(14) ?
    C4C N41C H42C . . 119.9(14) ?
    H41C N41C H42C . . 120(2) ?
    C6C C5C C4C . . 117.06(16) ?
    C6C C5C H5C . . 121.5 ?
    C4C C5C H5C . . 121.5 ?
    N1C C6C C5C . . 123.96(15) ?
    N1C C6C H6C . . 118.0 ?
    C5C C6C H6C . . 118.0 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C6A N1A C2A N3A . . . . -0.5(2) ?
    C6A N1A C2A S21A . . . . 179.01(12) ?
    N1A C2A N3A C4A . . . . 0.8(2) ?
    S21A C2A N3A C4A . . . . -178.68(12) ?
    C2A N3A C4A O41A . . . . -179.86(14) ?
    C2A N3A C4A C5A . . . . -0.7(2) ?
    O41A C4A C5A C6A . . . . 179.29(15) ?
    N3A C4A C5A C6A . . . . 0.1(2) ?
    O41A C4A C5A C51A . . . . -0.8(2) ?
    N3A C4A C5A C51A . . . . -179.99(14) ?
    C4A C5A C6A N1A . . . . 0.2(2) ?
    C51A C5A C6A N1A . . . . -179.72(15) ?
    C2A N1A C6A C5A . . . . 0.0(2) ?
    C6B N1B C2B N3B . . . . 0.9(2) ?
    C6B N1B C2B N21B . . . . 178.84(14) ?
    N1B C2B N3B C4B . . . . 0.5(2) ?
    N21B C2B N3B C4B . . . . -177.51(13) ?
    C2B N3B C4B N41B . . . . 178.86(14) ?
    C2B N3B C4B C5B . . . . -2.3(2) ?
    N3B C4B C5B C6B . . . . 2.7(2) ?
    N41B C4B C5B C6B . . . . -178.53(15) ?
    C2B N1B C6B C5B . . . . -0.4(2) ?
    C4B C5B C6B N1B . . . . -1.2(2) ?
    C6C N1C C2C N3C . . . . 0.1(2) ?
    C6C N1C C2C N21C . . . . 177.61(14) ?
    N1C C2C N3C C4C . . . . 0.1(2) ?
    N21C C2C N3C C4C . . . . -177.40(14) ?
    C2C N3C C4C N41C . . . . -179.29(14) ?
    C2C N3C C4C C5C . . . . -0.8(2) ?
    N3C C4C C5C C6C . . . . 1.2(2) ?
    N41C C4C C5C C6C . . . . 179.68(16) ?
    C2C N1C C6C C5C . . . . 0.4(2) ?
    C4C C5C C6C N1C . . . . -1.0(3) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N1A H1A N1B . 0.865(15) 1.952(15) 2.8003(19) 166.7(19)
    N3A H3A N1C . 0.885(14) 1.953(15) 2.8352(19) 174.8(17)
    N21B H21B S21A . 0.878(15) 2.848(16) 3.6629(16) 154.9(17)
    N21B H22B N3B 2_767 0.877(15) 2.220(16) 3.097(2) 178.5(18)
    N41B H41B O41A 1_656 0.886(16) 2.040(16) 2.8998(19) 163.4(19)
    N41B H42B S21A 2_667 0.881(15) 2.867(18) 3.5560(16) 136.3(17)
    N21C H21C O41A . 0.879(15) 2.066(15) 2.9381(18) 171.4(18)
    N41C H41C N3C 2 0.893(16) 2.069(16) 2.960(2) 175.5(19)
    N41C H42C N21B 2_656 0.874(16) 2.427(18) 3.202(2) 148.1(18)
data_II
_database_code_depnum_ccdc_archive 'CCDC 1588307'
_audit_creation_method     'SHELXL-2014/7'
_chemical_name_systematic
;\
5-Methyl-2-thiouracil--2,4-diaminopyrimidine--N,N-\
dimethylformamide (2/2/1)
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(C5 H6 N2 O S), C3 H7 N O, 2(C4 H6 N4)'
_chemical_formula_sum     'C21 H31 N13 O3 S2'
_chemical_formula_iupac     '2C5 H6 N2 O S, C3 H7 N O, 2C4 H6 N4'
_chemical_formula_weight     577.71
_chemical_melting_point     ?
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'C c'
_space_group_name_Hall     'C -2yc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    'x, -y, z+1/2'
    'x+1/2, y+1/2, z'
    'x+1/2, -y+1/2, z+1/2'
_cell_length_a     10.0743(10)
_cell_length_b     14.3830(10)
_cell_length_c     18.647(2)
_cell_angle_alpha     90
_cell_angle_beta     100.427(8)
_cell_angle_gamma     90
_cell_volume     2657.3(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     21482
_cell_measurement_theta_min     3.33
_cell_measurement_theta_max     26.23
_cell_measurement_temperature     173(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.280
_exptl_crystal_size_mid     0.260
_exptl_crystal_size_min     0.110
_exptl_crystal_density_diffrn     1.444
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1216
_exptl_absorpt_coefficient_mu     0.252
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
_shelx_estimated_absorpt_T_min     0.933
_shelx_estimated_absorpt_T_max     0.973
_exptl_absorpt_correction_T_min     0.688
_exptl_absorpt_correction_T_max     1.000
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'STOE IPDS II two-circle diffractometer'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     11389
_diffrn_reflns_av_R_equivalents     0.0472
_diffrn_reflns_theta_min     3.581
_diffrn_reflns_theta_max     25.877
_diffrn_reflns_theta_full     25.000
_diffrn_measured_fraction_theta_max     0.991
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -21
_diffrn_reflns_limit_l_max     22
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_reflns_number_total     4664
_reflns_number_gt     4157
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0426
_refine_ls_R_factor_gt     0.0366
_refine_ls_wR_factor_gt     0.0884
_refine_ls_wR_factor_ref     0.0908
_refine_ls_goodness_of_fit_ref     1.022
_refine_ls_restrained_S_all     1.011
_refine_ls_number_reflns     4664
_refine_ls_number_parameters     421
_refine_ls_number_restraints     128
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0551P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.212
_refine_diff_density_min     -0.289
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.24(10)
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'
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
Mercury (Version 3.9, Macrae et al.,  2008) and XP in
SHELXTL-Plus (Sheldrick,
2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    N N1A 0.3216(3) 0.1925(2) 0.64680(17) 0.0266(7) Uani d 1 . .
    H H1A 0.237(3) 0.202(3) 0.625(2) 0.032 Uiso d 1 . .
    C C2A 0.4209(4) 0.2179(3) 0.6122(2) 0.0256(8) Uani d 1 . .
    S S21A 0.39325(9) 0.27994(7) 0.53405(5) 0.0296(2) Uani d 1 . .
    N N3A 0.5471(3) 0.1914(2) 0.64471(16) 0.0244(7) Uani d 1 . .
    H H3A 0.613(3) 0.210(3) 0.624(2) 0.029 Uiso d 1 . .
    C C4A 0.5804(4) 0.1447(3) 0.7112(2) 0.0256(9) Uani d 1 . .
    O O41A 0.6992(3) 0.1255(2) 0.73535(14) 0.0309(6) Uani d 1 . .
    C C5A 0.4691(4) 0.1210(3) 0.74581(19) 0.0261(8) Uani d 1 . .
    C C51A 0.4957(4) 0.0718(3) 0.8178(2) 0.0296(9) Uani d 1 . .
    H H51A 0.4101 0.0609 0.8344 0.044 Uiso calc 1 . .
    H H51B 0.5546 0.1102 0.8537 0.044 Uiso calc 1 . .
    H H51C 0.5399 0.0121 0.8125 0.044 Uiso calc 1 . .
    C C6A 0.3438(4) 0.1454(3) 0.71190(19) 0.0261(8) Uani d 1 . .
    H H6A 0.2688 0.1295 0.7338 0.031 Uiso calc 1 . .
    N N1C 1.0462(3) 0.2247(2) 0.58547(17) 0.0289(7) Uani d 1 . .
    C C2C 0.9303(4) 0.2061(3) 0.6080(2) 0.0283(9) Uani d 1 . .
    N N21C 0.9373(4) 0.1707(3) 0.6755(2) 0.0413(10) Uani d 1 . .
    H H21C 1.006(4) 0.172(3) 0.711(2) 0.050 Uiso d 1 . .
    H H22C 0.866(4) 0.164(3) 0.696(3) 0.050 Uiso d 1 . .
    N N3C 0.8036(3) 0.2186(2) 0.56911(16) 0.0265(7) Uani d 1 . .
    C C4C 0.7966(4) 0.2516(3) 0.5011(2) 0.0243(8) Uani d 1 . .
    N N41C 0.6727(4) 0.2630(3) 0.46025(19) 0.0322(8) Uani d 1 . .
    H H41C 0.607(4) 0.262(3) 0.486(2) 0.039 Uiso d 1 . .
    H H42C 0.670(5) 0.295(3) 0.4200(18) 0.039 Uiso d 1 . .
    C C5C 0.9122(4) 0.2726(3) 0.4723(2) 0.0303(9) Uani d 1 . .
    H H5C 0.9066 0.2951 0.4240 0.036 Uiso calc 1 . .
    C C6C 1.0326(4) 0.2591(3) 0.5173(2) 0.0313(9) Uani d 1 . .
    H H6C 1.1123 0.2749 0.4995 0.038 Uiso calc 1 . .
    N N1B 0.7482(3) 0.0814(2) 0.17434(17) 0.0276(7) Uani d 1 . .
    H H1B 0.836(3) 0.095(3) 0.192(2) 0.033 Uiso d 1 . .
    C C2B 0.6497(4) 0.1089(3) 0.2094(2) 0.0261(8) Uani d 1 . .
    S S21B 0.68032(9) 0.16828(7) 0.28776(5) 0.0330(3) Uani d 1 . .
    N N3B 0.5213(3) 0.0857(2) 0.17654(17) 0.0250(7) Uani d 1 . .
    H H3B 0.453(3) 0.100(3) 0.200(2) 0.030 Uiso d 1 . .
    C C4B 0.4874(4) 0.0408(3) 0.1099(2) 0.0268(9) Uani d 1 . .
    O O41B 0.3677(3) 0.0234(2) 0.08515(15) 0.0376(7) Uani d 1 . .
    C C5B 0.5966(4) 0.0146(3) 0.0741(2) 0.0270(8) Uani d 1 . .
    C C51B 0.5645(5) -0.0333(3) 0.0021(2) 0.0336(10) Uani d 1 . .
    H H51D 0.5162 0.0096 -0.0344 0.050 Uiso calc 1 . .
    H H51E 0.5078 -0.0877 0.0061 0.050 Uiso calc 1 . .
    H H51F 0.6485 -0.0533 -0.0129 0.050 Uiso calc 1 . .
    C C6B 0.7230(4) 0.0348(3) 0.1089(2) 0.0280(9) Uani d 1 . .
    H H6B 0.7972 0.0162 0.0873 0.034 Uiso calc 1 . .
    N N1D 0.0259(3) 0.1176(2) 0.23786(17) 0.0312(8) Uani d 1 . .
    C C2D 0.1417(4) 0.1009(3) 0.2147(2) 0.0294(9) Uani d 1 . .
    N N21D 0.1343(4) 0.0581(4) 0.1501(2) 0.0518(11) Uani d 1 . .
    H H21D 0.061(4) 0.074(4) 0.120(3) 0.062 Uiso d 1 . .
    H H22D 0.207(4) 0.053(4) 0.129(3) 0.062 Uiso d 1 . .
    N N3D 0.2671(3) 0.1219(2) 0.25040(16) 0.0270(7) Uani d 1 . .
    C C4D 0.2746(4) 0.1616(3) 0.3159(2) 0.0303(9) Uani d 1 . .
    N N41D 0.3980(4) 0.1822(3) 0.3536(2) 0.0484(11) Uani d 1 . .
    H H41D 0.471(4) 0.178(4) 0.333(3) 0.058 Uiso d 1 . .
    H H42D 0.404(6) 0.202(4) 0.3982(18) 0.058 Uiso d 1 . .
    C C5D 0.1593(4) 0.1808(3) 0.3453(2) 0.0303(9) Uani d 1 . .
    H H5D 0.1654 0.2088 0.3920 0.036 Uiso calc 1 . .
    C C6D 0.0385(4) 0.1578(3) 0.3044(2) 0.0287(9) Uani d 1 . .
    H H6D -0.0411 0.1704 0.3234 0.034 Uiso calc 1 . .
    O O11X 1.1290(4) 0.1002(2) 0.82647(18) 0.0494(8) Uani d 1 . .
    N N2X 1.0104(4) 0.0284(2) 0.90302(17) 0.0358(8) Uani d 1 . .
    C C1X 1.0216(5) 0.0701(3) 0.8407(2) 0.0338(12) Uani d 0.879(7) A 1
    H H1XA 0.9422 0.0773 0.8050 0.041 Uiso calc 0.879(7) A 1
    C C3X 1.1261(6) 0.0079(4) 0.9584(3) 0.0490(16) Uani d 0.879(7) A 1
    H H3XA 1.2087 0.0164 0.9383 0.073 Uiso calc 0.879(7) A 1
    H H3XB 1.1209 -0.0566 0.9746 0.073 Uiso calc 0.879(7) A 1
    H H3XC 1.1275 0.0499 0.9999 0.073 Uiso calc 0.879(7) A 1
    C C4X 0.8783(6) 0.0015(4) 0.9165(3) 0.0538(16) Uani d 0.879(7) A 1
    H H4XA 0.8102 0.0146 0.8731 0.081 Uiso calc 0.879(7) A 1
    H H4XB 0.8574 0.0369 0.9580 0.081 Uiso calc 0.879(7) A 1
    H H4XC 0.8781 -0.0651 0.9275 0.081 Uiso calc 0.879(7) A 1
    C C1X' 1.1258(19) 0.049(3) 0.8802(17) 0.065(9) Uani d 0.121(7) A 2
    H H1XB 1.2079 0.0228 0.9056 0.078 Uiso calc 0.121(7) A 2
    C C3X' 0.886(2) 0.066(3) 0.864(2) 0.066(12) Uani d 0.121(7) A 2
    H H3XD 0.8114 0.0446 0.8876 0.100 Uiso calc 0.121(7) A 2
    H H3XE 0.8901 0.1337 0.8653 0.100 Uiso calc 0.121(7) A 2
    H H3XF 0.8710 0.0439 0.8137 0.100 Uiso calc 0.121(7) A 2
    C C4X' 1.011(4) -0.019(3) 0.9719(16) 0.066(13) Uani d 0.121(7) A 2
    H H4XD 0.9183 -0.0279 0.9795 0.099 Uiso calc 0.121(7) A 2
    H H4XE 1.0550 -0.0799 0.9709 0.099 Uiso calc 0.121(7) A 2
    H H4XF 1.0612 0.0182 1.0119 0.099 Uiso calc 0.121(7) A 2
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    N1A C2A . 1.336(5) ?
    N1A C6A . 1.372(5) ?
    N1A H1A . 0.89(3) ?
    C2A N3A . 1.360(5) ?
    C2A S21A . 1.688(4) ?
    N3A C4A . 1.396(5) ?
    N3A H3A . 0.88(3) ?
    C4A O41A . 1.231(5) ?
    C4A C5A . 1.433(6) ?
    C5A C6A . 1.351(5) ?
    C5A C51A . 1.499(5) ?
    C51A H51A . 0.9800 ?
    C51A H51B . 0.9800 ?
    C51A H51C . 0.9800 ?
    C6A H6A . 0.9500 ?
    N1C C2C . 1.339(6) ?
    N1C C6C . 1.348(5) ?
    C2C N21C . 1.346(5) ?
    C2C N3C . 1.361(5) ?
    N21C H21C . 0.87(3) ?
    N21C H22C . 0.88(3) ?
    N3C C4C . 1.345(5) ?
    C4C N41C . 1.349(5) ?
    C4C C5C . 1.400(6) ?
    N41C H41C . 0.88(3) ?
    N41C H42C . 0.88(3) ?
    C5C C6C . 1.357(6) ?
    C5C H5C . 0.9500 ?
    C6C H6C . 0.9500 ?
    N1B C2B . 1.343(5) ?
    N1B C6B . 1.376(5) ?
    N1B H1B . 0.90(2) ?
    C2B N3B . 1.368(5) ?
    C2B S21B . 1.672(4) ?
    N3B C4B . 1.387(5) ?
    N3B H3B . 0.90(2) ?
    C4B O41B . 1.236(5) ?
    C4B C5B . 1.437(6) ?
    C5B C6B . 1.351(6) ?
    C5B C51B . 1.492(5) ?
    C51B H51D . 0.9800 ?
    C51B H51E . 0.9800 ?
    C51B H51F . 0.9800 ?
    C6B H6B . 0.9500 ?
    N1D C2D . 1.337(5) ?
    N1D C6D . 1.354(5) ?
    C2D N21D . 1.343(5) ?
    C2D N3D . 1.352(5) ?
    N21D H21D . 0.87(3) ?
    N21D H22D . 0.89(3) ?
    N3D C4D . 1.338(5) ?
    C4D N41D . 1.345(6) ?
    C4D C5D . 1.399(6) ?
    N41D H41D . 0.89(3) ?
    N41D H42D . 0.87(3) ?
    C5D C6D . 1.355(6) ?
    C5D H5D . 0.9500 ?
    C6D H6D . 0.9500 ?
    O11X C1X . 1.238(6) ?
    O11X C1X' . 1.253(14) ?
    N2X C1X . 1.330(5) ?
    N2X C1X' . 1.340(13) ?
    N2X C3X' . 1.433(13) ?
    N2X C3X . 1.441(5) ?
    N2X C4X . 1.451(6) ?
    N2X C4X' . 1.455(18) ?
    C1X H1XA . 0.9500 ?
    C3X H3XA . 0.9800 ?
    C3X H3XB . 0.9800 ?
    C3X H3XC . 0.9800 ?
    C4X H4XA . 0.9800 ?
    C4X H4XB . 0.9800 ?
    C4X H4XC . 0.9800 ?
    C1X' H1XB . 0.9500 ?
    C3X' H3XD . 0.9800 ?
    C3X' H3XE . 0.9800 ?
    C3X' H3XF . 0.9800 ?
    C4X' H4XD . 0.9800 ?
    C4X' H4XE . 0.9800 ?
    C4X' H4XF . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2A N1A C6A . . 123.1(3) ?
    C2A N1A H1A . . 119(3) ?
    C6A N1A H1A . . 118(3) ?
    N1A C2A N3A . . 115.4(3) ?
    N1A C2A S21A . . 122.7(3) ?
    N3A C2A S21A . . 121.8(3) ?
    C2A N3A C4A . . 125.8(3) ?
    C2A N3A H3A . . 116(3) ?
    C4A N3A H3A . . 118(3) ?
    O41A C4A N3A . . 119.6(4) ?
    O41A C4A C5A . . 124.7(3) ?
    N3A C4A C5A . . 115.6(3) ?
    C6A C5A C4A . . 117.9(3) ?
    C6A C5A C51A . . 122.8(4) ?
    C4A C5A C51A . . 119.2(3) ?
    C5A C51A H51A . . 109.5 ?
    C5A C51A H51B . . 109.5 ?
    H51A C51A H51B . . 109.5 ?
    C5A C51A H51C . . 109.5 ?
    H51A C51A H51C . . 109.5 ?
    H51B C51A H51C . . 109.5 ?
    C5A C6A N1A . . 122.1(4) ?
    C5A C6A H6A . . 119.0 ?
    N1A C6A H6A . . 119.0 ?
    C2C N1C C6C . . 115.1(3) ?
    N1C C2C N21C . . 117.9(4) ?
    N1C C2C N3C . . 126.4(3) ?
    N21C C2C N3C . . 115.7(4) ?
    C2C N21C H21C . . 127(4) ?
    C2C N21C H22C . . 122(3) ?
    H21C N21C H22C . . 106(5) ?
    C4C N3C C2C . . 115.7(3) ?
    N3C C4C N41C . . 117.4(4) ?
    N3C C4C C5C . . 122.1(4) ?
    N41C C4C C5C . . 120.4(4) ?
    C4C N41C H41C . . 114(3) ?
    C4C N41C H42C . . 115(3) ?
    H41C N41C H42C . . 124(5) ?
    C6C C5C C4C . . 116.4(4) ?
    C6C C5C H5C . . 121.8 ?
    C4C C5C H5C . . 121.8 ?
    N1C C6C C5C . . 124.2(4) ?
    N1C C6C H6C . . 117.9 ?
    C5C C6C H6C . . 117.9 ?
    C2B N1B C6B . . 122.8(3) ?
    C2B N1B H1B . . 121(3) ?
    C6B N1B H1B . . 117(3) ?
    N1B C2B N3B . . 115.6(3) ?
    N1B C2B S21B . . 122.7(3) ?
    N3B C2B S21B . . 121.8(3) ?
    C2B N3B C4B . . 125.1(3) ?
    C2B N3B H3B . . 118(3) ?
    C4B N3B H3B . . 117(3) ?
    O41B C4B N3B . . 119.7(4) ?
    O41B C4B C5B . . 123.4(4) ?
    N3B C4B C5B . . 116.9(4) ?
    C6B C5B C4B . . 117.0(3) ?
    C6B C5B C51B . . 124.3(4) ?
    C4B C5B C51B . . 118.7(4) ?
    C5B C51B H51D . . 109.5 ?
    C5B C51B H51E . . 109.5 ?
    H51D C51B H51E . . 109.5 ?
    C5B C51B H51F . . 109.5 ?
    H51D C51B H51F . . 109.5 ?
    H51E C51B H51F . . 109.5 ?
    C5B C6B N1B . . 122.5(4) ?
    C5B C6B H6B . . 118.7 ?
    N1B C6B H6B . . 118.7 ?
    C2D N1D C6D . . 115.5(3) ?
    N1D C2D N21D . . 117.5(4) ?
    N1D C2D N3D . . 126.4(4) ?
    N21D C2D N3D . . 116.1(4) ?
    C2D N21D H21D . . 112(4) ?
    C2D N21D H22D . . 121(4) ?
    H21D N21D H22D . . 114(5) ?
    C4D N3D C2D . . 116.0(3) ?
    N3D C4D N41D . . 117.7(4) ?
    N3D C4D C5D . . 121.9(4) ?
    N41D C4D C5D . . 120.4(4) ?
    C4D N41D H41D . . 121(4) ?
    C4D N41D H42D . . 118(4) ?
    H41D N41D H42D . . 121(5) ?
    C6D C5D C4D . . 117.1(4) ?
    C6D C5D H5D . . 121.4 ?
    C4D C5D H5D . . 121.4 ?
    N1D C6D C5D . . 123.1(4) ?
    N1D C6D H6D . . 118.5 ?
    C5D C6D H6D . . 118.5 ?
    C1X' N2X C3X' . . 119.4(16) ?
    C1X N2X C3X . . 122.2(4) ?
    C1X N2X C4X . . 119.8(4) ?
    C3X N2X C4X . . 118.0(4) ?
    C1X' N2X C4X' . . 121.0(16) ?
    C3X' N2X C4X' . . 119.0(18) ?
    O11X C1X N2X . . 124.1(4) ?
    O11X C1X H1XA . . 117.9 ?
    N2X C1X H1XA . . 117.9 ?
    N2X C3X H3XA . . 109.5 ?
    N2X C3X H3XB . . 109.5 ?
    H3XA C3X H3XB . . 109.5 ?
    N2X C3X H3XC . . 109.5 ?
    H3XA C3X H3XC . . 109.5 ?
    H3XB C3X H3XC . . 109.5 ?
    N2X C4X H4XA . . 109.5 ?
    N2X C4X H4XB . . 109.5 ?
    H4XA C4X H4XB . . 109.5 ?
    N2X C4X H4XC . . 109.5 ?
    H4XA C4X H4XC . . 109.5 ?
    H4XB C4X H4XC . . 109.5 ?
    O11X C1X' N2X . . 122.1(15) ?
    O11X C1X' H1XB . . 118.9 ?
    N2X C1X' H1XB . . 118.9 ?
    N2X C3X' H3XD . . 109.5 ?
    N2X C3X' H3XE . . 109.5 ?
    H3XD C3X' H3XE . . 109.5 ?
    N2X C3X' H3XF . . 109.5 ?
    H3XD C3X' H3XF . . 109.5 ?
    H3XE C3X' H3XF . . 109.5 ?
    N2X C4X' H4XD . . 109.5 ?
    N2X C4X' H4XE . . 109.5 ?
    H4XD C4X' H4XE . . 109.5 ?
    N2X C4X' H4XF . . 109.5 ?
    H4XD C4X' H4XF . . 109.5 ?
    H4XE C4X' H4XF . . 109.5 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C6A N1A C2A N3A . . . . 2.0(5) ?
    C6A N1A C2A S21A . . . . -177.2(3) ?
    N1A C2A N3A C4A . . . . -3.0(5) ?
    S21A C2A N3A C4A . . . . 176.3(3) ?
    C2A N3A C4A O41A . . . . -179.1(3) ?
    C2A N3A C4A C5A . . . . 2.0(5) ?
    O41A C4A C5A C6A . . . . -178.8(4) ?
    N3A C4A C5A C6A . . . . 0.1(5) ?
    O41A C4A C5A C51A . . . . 1.8(6) ?
    N3A C4A C5A C51A . . . . -179.3(3) ?
    C4A C5A C6A N1A . . . . -0.9(5) ?
    C51A C5A C6A N1A . . . . 178.4(3) ?
    C2A N1A C6A C5A . . . . -0.2(6) ?
    C6C N1C C2C N21C . . . . 179.4(4) ?
    C6C N1C C2C N3C . . . . 0.0(6) ?
    N1C C2C N3C C4C . . . . 1.1(6) ?
    N21C C2C N3C C4C . . . . -178.4(4) ?
    C2C N3C C4C N41C . . . . 178.6(3) ?
    C2C N3C C4C C5C . . . . -0.5(5) ?
    N3C C4C C5C C6C . . . . -1.0(6) ?
    N41C C4C C5C C6C . . . . 180.0(4) ?
    C2C N1C C6C C5C . . . . -1.7(6) ?
    C4C C5C C6C N1C . . . . 2.1(6) ?
    C6B N1B C2B N3B . . . . 1.4(5) ?
    C6B N1B C2B S21B . . . . -178.2(3) ?
    N1B C2B N3B C4B . . . . -3.0(5) ?
    S21B C2B N3B C4B . . . . 176.6(3) ?
    C2B N3B C4B O41B . . . . -179.7(3) ?
    C2B N3B C4B C5B . . . . 1.9(6) ?
    O41B C4B C5B C6B . . . . -177.5(4) ?
    N3B C4B C5B C6B . . . . 0.9(5) ?
    O41B C4B C5B C51B . . . . 2.1(6) ?
    N3B C4B C5B C51B . . . . -179.6(3) ?
    C4B C5B C6B N1B . . . . -2.4(5) ?
    C51B C5B C6B N1B . . . . 178.1(3) ?
    C2B N1B C6B C5B . . . . 1.2(6) ?
    C6D N1D C2D N21D . . . . 177.7(4) ?
    C6D N1D C2D N3D . . . . -1.6(6) ?
    N1D C2D N3D C4D . . . . 1.5(6) ?
    N21D C2D N3D C4D . . . . -177.8(4) ?
    C2D N3D C4D N41D . . . . 178.9(4) ?
    C2D N3D C4D C5D . . . . -0.5(6) ?
    N3D C4D C5D C6D . . . . -0.3(6) ?
    N41D C4D C5D C6D . . . . -179.6(4) ?
    C2D N1D C6D C5D . . . . 0.7(6) ?
    C4D C5D C6D N1D . . . . 0.2(6) ?
    C3X N2X C1X O11X . . . . -4.8(7) ?
    C4X N2X C1X O11X . . . . 175.6(4) ?
    C3X' N2X C1X' O11X . . . . 1(6) ?
    C4X' N2X C1X' O11X . . . . -170(4) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N1A H1A N1C 1_455 0.89(3) 1.95(3) 2.841(5) 175(4)
    N3A H3A N3C . 0.88(3) 2.33(3) 3.184(5) 165(4)
    N1B H1B N1D 1_655 0.90(2) 1.98(3) 2.881(5) 176(4)
    N3B H3B N3D . 0.90(2) 2.27(3) 3.163(5) 173(4)
    N21C H21C O11X . 0.87(3) 2.51(4) 3.274(5) 148(4)
    N21C H22C O41A . 0.88(3) 2.03(3) 2.897(5) 170(5)
    N41C H41C S21A . 0.88(3) 2.49(3) 3.359(4) 167(4)
    N41C H42C O11X 4_454 0.88(3) 2.28(3) 3.145(5) 167(4)
    N21D H22D O41B . 0.89(3) 2.00(3) 2.876(5) 172(5)
    N41D H41D S21B . 0.89(3) 2.41(3) 3.302(5) 175(5)
    C6A H6A O11X 1_455 0.95 2.45 3.368(5) 161.2
data_III
_database_code_depnum_ccdc_archive 'CCDC 1588308'
_audit_creation_method     'SHELXL-2014/7'
_chemical_name_systematic
;\
5-Methyl-2-thiouracil--2,4-diamino-6-phenyl-1,3,5-triazine--\
N,N-dimethylformamide (2/2/1)
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(C9 H9 N5), 2(C5 H6 N2 O S), C3 H7 N O'
_chemical_formula_sum     'C31 H37 N15 O3 S2'
_chemical_formula_iupac     '2C9 H9 N5, 2C5 H6 N2 O S, C3 H7 N O'
_chemical_formula_weight     731.87
_chemical_melting_point     ?
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/n'
_space_group_name_Hall     '-P 2yn'
loop_
    _space_group_symop_operation_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     11.1237(13)
_cell_length_b     19.5259(14)
_cell_length_c     16.7313(16)
_cell_angle_alpha     90
_cell_angle_beta     100.900(8)
_cell_angle_gamma     90
_cell_volume     3568.5(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     10197
_cell_measurement_theta_min     3.37
_cell_measurement_theta_max     26.06
_cell_measurement_temperature     173(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.290
_exptl_crystal_size_mid     0.210
_exptl_crystal_size_min     0.140
_exptl_crystal_density_diffrn     1.362
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1536
_exptl_absorpt_coefficient_mu     0.206
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
_shelx_estimated_absorpt_T_min     0.943
_shelx_estimated_absorpt_T_max     0.972
_exptl_absorpt_correction_T_min     0.707
_exptl_absorpt_correction_T_max     1.000
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'STOE IPDS II two-circle diffractometer'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     28366
_diffrn_reflns_av_R_equivalents     0.1216
_diffrn_reflns_theta_min     3.367
_diffrn_reflns_theta_max     25.922
_diffrn_reflns_theta_full     25.000
_diffrn_measured_fraction_theta_max     0.990
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -21
_diffrn_reflns_limit_k_max     23
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_refine_special_details     ?
_reflns_number_total     6888
_reflns_number_gt     4005
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1110
_refine_ls_R_factor_gt     0.0527
_refine_ls_wR_factor_gt     0.0866
_refine_ls_wR_factor_ref     0.1003
_refine_ls_goodness_of_fit_ref     0.894
_refine_ls_restrained_S_all     0.893
_refine_ls_number_reflns     6888
_refine_ls_number_parameters     500
_refine_ls_number_restraints     12
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0242P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.265
_refine_diff_density_min     -0.253
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
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'
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
Mercury (Version 3.9, Macrae et al.,  2008) and XP in
SHELXTL-Plus (Sheldrick,
2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    N N1A 0.7240(2) 0.33781(12) 0.35861(13) 0.0238(5) Uani d 1 . .
    H H1A 0.695(3) 0.3342(16) 0.3080(11) 0.029 Uiso d 1 . .
    C C2A 0.7848(3) 0.28178(14) 0.39106(16) 0.0233(6) Uani d 1 . .
    S S21A 0.78557(8) 0.20860(4) 0.33951(4) 0.0321(2) Uani d 1 . .
    N N3A 0.8457(2) 0.28922(12) 0.46960(13) 0.0241(5) Uani d 1 . .
    H H3A 0.891(3) 0.2545(12) 0.4926(17) 0.029 Uiso d 1 . .
    C C4A 0.8553(3) 0.34968(14) 0.51513(16) 0.0250(6) Uani d 1 . .
    O O41A 0.9210(2) 0.35168(11) 0.58258(11) 0.0335(5) Uani d 1 . .
    C C5A 0.7859(3) 0.40710(14) 0.47647(16) 0.0243(6) Uani d 1 . .
    C C51A 0.7929(3) 0.47369(16) 0.52174(18) 0.0357(8) Uani d 1 . .
    H H51A 0.8758 0.4925 0.5276 0.054 Uiso calc 1 . .
    H H52A 0.7734 0.4660 0.5757 0.054 Uiso calc 1 . .
    H H53A 0.7340 0.5061 0.4915 0.054 Uiso calc 1 . .
    C C6A 0.7228(3) 0.39836(15) 0.39988(16) 0.0255(6) Uani d 1 . .
    H H6A 0.6759 0.4355 0.3737 0.031 Uiso calc 1 . .
    N N1C 1.1528(2) 0.14570(11) 0.68091(13) 0.0234(5) Uani d 1 . .
    C C2C 1.0923(3) 0.19154(14) 0.62862(16) 0.0227(6) Uani d 1 . .
    N N21C 1.1082(3) 0.25761(12) 0.64879(15) 0.0333(7) Uani d 1 . .
    H H21C 1.143(3) 0.2653(17) 0.6986(12) 0.040 Uiso d 1 . .
    H H22C 1.054(3) 0.2875(14) 0.6270(18) 0.040 Uiso d 1 . .
    N N3C 1.0171(2) 0.17618(11) 0.55747(12) 0.0223(5) Uani d 1 . .
    C C4C 1.0093(3) 0.10863(14) 0.54062(15) 0.0222(6) Uani d 1 . .
    N N41C 0.9375(2) 0.08944(13) 0.47015(14) 0.0301(6) Uani d 1 . .
    H H41C 0.905(3) 0.1223(13) 0.4371(16) 0.036 Uiso d 1 . .
    H H42C 0.943(3) 0.0461(10) 0.4540(18) 0.036 Uiso d 1 . .
    N N5C 1.0682(2) 0.05846(11) 0.58753(12) 0.0222(5) Uani d 1 . .
    C C6C 1.1378(2) 0.08062(14) 0.65682(15) 0.0204(6) Uani d 1 . .
    C C7C 1.2063(3) 0.02851(14) 0.71324(15) 0.0222(6) Uani d 1 . .
    C C8C 1.3264(3) 0.04220(15) 0.75211(16) 0.0261(7) Uani d 1 . .
    H H8C 1.3655 0.0834 0.7409 0.031 Uiso calc 1 . .
    C C9C 1.3883(3) -0.00480(17) 0.80715(17) 0.0343(8) Uani d 1 . .
    H H9C 1.4711 0.0032 0.8321 0.041 Uiso calc 1 . .
    C C10C 1.3289(3) -0.06353(16) 0.82574(18) 0.0405(9) Uani d 1 . .
    H H10C 1.3709 -0.0950 0.8645 0.049 Uiso calc 1 . .
    C C11C 1.2102(3) -0.07673(16) 0.78890(17) 0.0358(8) Uani d 1 . .
    H H11C 1.1702 -0.1168 0.8027 0.043 Uiso calc 1 . .
    C C12C 1.1484(3) -0.03104(14) 0.73093(16) 0.0268(7) Uani d 1 . .
    H H12C 1.0672 -0.0407 0.7038 0.032 Uiso calc 1 . .
    N N1B 0.3071(2) 0.67042(13) 0.09829(15) 0.0321(6) Uani d 1 . .
    H H1B 0.263(3) 0.6411(14) 0.0672(17) 0.039 Uiso d 1 . .
    C C2B 0.3440(3) 0.65385(16) 0.17798(19) 0.0326(7) Uani d 1 . .
    S S21B 0.31177(9) 0.57761(4) 0.21378(5) 0.0461(3) Uani d 1 . .
    N N3B 0.4072(2) 0.70320(13) 0.22484(15) 0.0315(6) Uani d 1 . .
    H H3B 0.433(3) 0.6925(17) 0.2763(12) 0.038 Uiso d 1 . .
    C C4B 0.4289(3) 0.76923(16) 0.20038(19) 0.0325(7) Uani d 1 . .
    O O41B 0.4836(2) 0.81099(11) 0.24972(14) 0.0428(6) Uani d 1 . .
    C C5B 0.3828(3) 0.78429(16) 0.11545(18) 0.0313(7) Uani d 1 . .
    C C51B 0.3956(3) 0.85587(17) 0.0853(2) 0.0394(8) Uani d 1 . .
    H H51B 0.3665 0.8574 0.0262 0.059 Uiso calc 1 . .
    H H52B 0.4819 0.8696 0.0979 0.059 Uiso calc 1 . .
    H H53B 0.3469 0.8873 0.1119 0.059 Uiso calc 1 . .
    C C6B 0.3249(3) 0.73434(16) 0.06820(19) 0.0331(7) Uani d 1 . .
    H H6B 0.2953 0.7434 0.0121 0.040 Uiso calc 1 . .
    N N1D 0.5502(3) 0.72591(13) 0.53770(15) 0.0376(7) Uani d 1 . .
    C C2D 0.5200(3) 0.72647(16) 0.45575(19) 0.0397(9) Uani d 1 . .
    N N21D 0.5180(4) 0.78706(16) 0.41994(18) 0.0591(10) Uani d 1 . .
    H H21D 0.546(4) 0.8241(15) 0.448(2) 0.071 Uiso d 1 . .
    H H22D 0.513(4) 0.788(2) 0.3662(12) 0.071 Uiso d 1 . .
    N N3D 0.4944(3) 0.67046(13) 0.40835(15) 0.0355(7) Uani d 1 . .
    C C4D 0.5034(3) 0.61157(16) 0.45022(18) 0.0317(7) Uani d 1 . .
    N N41D 0.4798(3) 0.55376(14) 0.40628(16) 0.0391(7) Uani d 1 . .
    H H41D 0.451(3) 0.5580(18) 0.3540(12) 0.047 Uiso d 1 . .
    H H42D 0.474(3) 0.5131(12) 0.4289(19) 0.047 Uiso d 1 . .
    N N5D 0.5378(2) 0.60452(13) 0.53214(14) 0.0296(6) Uani d 1 . .
    C C6D 0.5584(3) 0.66449(15) 0.57198(17) 0.0279(7) Uani d 1 . .
    C C7D 0.5986(3) 0.66376(15) 0.66242(17) 0.0285(7) Uani d 1 . .
    C C8D 0.6169(3) 0.72528(16) 0.70468(19) 0.0368(8) Uani d 1 . .
    H H8D 0.5980 0.7671 0.6761 0.044 Uiso calc 1 . .
    C C9D 0.6622(3) 0.72679(18) 0.7876(2) 0.0434(9) Uani d 1 . .
    H H9D 0.6743 0.7694 0.8155 0.052 Uiso calc 1 . .
    C C10D 0.6899(3) 0.66622(19) 0.82988(19) 0.0404(8) Uani d 1 . .
    H H10D 0.7235 0.6670 0.8865 0.048 Uiso calc 1 . .
    C C11D 0.6682(3) 0.60473(18) 0.78925(19) 0.0418(9) Uani d 1 . .
    H H11D 0.6832 0.5629 0.8185 0.050 Uiso calc 1 . .
    C C12D 0.6247(3) 0.60345(17) 0.70574(19) 0.0379(8) Uani d 1 . .
    H H12D 0.6127 0.5608 0.6781 0.045 Uiso calc 1 . .
    C C1X 0.1583(3) 0.52923(16) -0.03270(18) 0.0315(7) Uani d 1 . .
    H H1X 0.2288 0.5039 -0.0087 0.038 Uiso calc 1 . .
    O O11X 0.1548(2) 0.59035(11) -0.01475(13) 0.0381(6) Uani d 1 . .
    N N2X 0.0709(2) 0.49640(13) -0.08292(15) 0.0326(6) Uani d 1 . .
    C C3X -0.0384(3) 0.53253(18) -0.1233(2) 0.0391(8) Uani d 1 . .
    H H3X1 -0.0574 0.5694 -0.0880 0.059 Uiso calc 1 . .
    H H3X2 -0.1073 0.5005 -0.1344 0.059 Uiso calc 1 . .
    H H3X3 -0.0239 0.5520 -0.1746 0.059 Uiso calc 1 . .
    C C4X 0.0826(4) 0.42428(18) -0.1020(2) 0.0479(9) Uani d 1 . .
    H H4X1 0.0890 0.4195 -0.1593 0.072 Uiso calc 1 . .
    H H4X2 0.0104 0.3994 -0.0920 0.072 Uiso calc 1 . .
    H H4X3 0.1562 0.4054 -0.0675 0.072 Uiso calc 1 . .
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    N1A C2A . 1.345(3) ?
    N1A C6A . 1.370(4) ?
    N1A H1A . 0.849(17) ?
    C2A N3A . 1.368(3) ?
    C2A S21A . 1.670(3) ?
    N3A C4A . 1.398(4) ?
    N3A H3A . 0.890(18) ?
    C4A O41A . 1.224(3) ?
    C4A C5A . 1.443(4) ?
    C5A C6A . 1.351(4) ?
    C5A C51A . 1.499(4) ?
    C51A H51A . 0.9800 ?
    C51A H52A . 0.9800 ?
    C51A H53A . 0.9800 ?
    C6A H6A . 0.9500 ?
    N1C C6C . 1.334(3) ?
    N1C C2C . 1.340(3) ?
    C2C N21C . 1.337(4) ?
    C2C N3C . 1.353(3) ?
    N21C H21C . 0.864(18) ?
    N21C H22C . 0.870(18) ?
    N3C C4C . 1.348(3) ?
    C4C N5C . 1.345(3) ?
    C4C N41C . 1.346(3) ?
    N41C H41C . 0.879(18) ?
    N41C H42C . 0.895(18) ?
    N5C C6C . 1.339(3) ?
    C6C C7C . 1.495(4) ?
    C7C C12C . 1.388(4) ?
    C7C C8C . 1.397(4) ?
    C8C C9C . 1.387(4) ?
    C8C H8C . 0.9500 ?
    C9C C10C . 1.388(5) ?
    C9C H9C . 0.9500 ?
    C10C C11C . 1.371(5) ?
    C10C H10C . 0.9500 ?
    C11C C12C . 1.399(4) ?
    C11C H11C . 0.9500 ?
    C12C H12C . 0.9500 ?
    N1B C2B . 1.358(4) ?
    N1B C6B . 1.374(4) ?
    N1B H1B . 0.862(18) ?
    C2B N3B . 1.353(4) ?
    C2B S21B . 1.669(3) ?
    N3B C4B . 1.388(4) ?
    N3B H3B . 0.880(18) ?
    C4B O41B . 1.236(4) ?
    C4B C5B . 1.447(4) ?
    C5B C6B . 1.341(4) ?
    C5B C51B . 1.502(4) ?
    C51B H51B . 0.9800 ?
    C51B H52B . 0.9800 ?
    C51B H53B . 0.9800 ?
    C6B H6B . 0.9500 ?
    N1D C6D . 1.325(4) ?
    N1D C2D . 1.349(4) ?
    C2D N21D . 1.324(4) ?
    C2D N3D . 1.349(4) ?
    N21D H21D . 0.886(19) ?
    N21D H22D . 0.891(19) ?
    N3D C4D . 1.340(4) ?
    C4D N41D . 1.345(4) ?
    C4D N5D . 1.359(4) ?
    N41D H41D . 0.877(18) ?
    N41D H42D . 0.887(18) ?
    N5D C6D . 1.345(4) ?
    C6D C7D . 1.495(4) ?
    C7D C12D . 1.384(4) ?
    C7D C8D . 1.389(4) ?
    C8D C9D . 1.384(5) ?
    C8D H8D . 0.9500 ?
    C9D C10D . 1.382(5) ?
    C9D H9D . 0.9500 ?
    C10D C11D . 1.378(5) ?
    C10D H10D . 0.9500 ?
    C11D C12D . 1.390(4) ?
    C11D H11D . 0.9500 ?
    C12D H12D . 0.9500 ?
    C1X O11X . 1.233(4) ?
    C1X N2X . 1.323(4) ?
    C1X H1X . 0.9500 ?
    N2X C4X . 1.455(4) ?
    N2X C3X . 1.457(4) ?
    C3X H3X1 . 0.9800 ?
    C3X H3X2 . 0.9800 ?
    C3X H3X3 . 0.9800 ?
    C4X H4X1 . 0.9800 ?
    C4X H4X2 . 0.9800 ?
    C4X H4X3 . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2A N1A C6A . . 123.4(2) ?
    C2A N1A H1A . . 114(2) ?
    C6A N1A H1A . . 122(2) ?
    N1A C2A N3A . . 114.9(2) ?
    N1A C2A S21A . . 122.59(19) ?
    N3A C2A S21A . . 122.5(2) ?
    C2A N3A C4A . . 125.9(2) ?
    C2A N3A H3A . . 118.2(19) ?
    C4A N3A H3A . . 115.5(19) ?
    O41A C4A N3A . . 120.0(2) ?
    O41A C4A C5A . . 124.3(3) ?
    N3A C4A C5A . . 115.6(2) ?
    C6A C5A C4A . . 117.7(3) ?
    C6A C5A C51A . . 123.8(3) ?
    C4A C5A C51A . . 118.4(2) ?
    C5A C51A H51A . . 109.5 ?
    C5A C51A H52A . . 109.5 ?
    H51A C51A H52A . . 109.5 ?
    C5A C51A H53A . . 109.5 ?
    H51A C51A H53A . . 109.5 ?
    H52A C51A H53A . . 109.5 ?
    C5A C6A N1A . . 122.3(3) ?
    C5A C6A H6A . . 118.9 ?
    N1A C6A H6A . . 118.9 ?
    C6C N1C C2C . . 114.9(2) ?
    N21C C2C N1C . . 117.0(2) ?
    N21C C2C N3C . . 117.8(2) ?
    N1C C2C N3C . . 125.2(2) ?
    C2C N21C H21C . . 115(2) ?
    C2C N21C H22C . . 120(2) ?
    H21C N21C H22C . . 116(3) ?
    C4C N3C C2C . . 113.9(2) ?
    N5C C4C N41C . . 116.8(2) ?
    N5C C4C N3C . . 125.8(2) ?
    N41C C4C N3C . . 117.3(2) ?
    C4C N41C H41C . . 117(2) ?
    C4C N41C H42C . . 118(2) ?
    H41C N41C H42C . . 123(3) ?
    C6C N5C C4C . . 114.1(2) ?
    N1C C6C N5C . . 126.0(2) ?
    N1C C6C C7C . . 116.0(2) ?
    N5C C6C C7C . . 118.0(2) ?
    C12C C7C C8C . . 120.2(2) ?
    C12C C7C C6C . . 120.2(2) ?
    C8C C7C C6C . . 119.5(3) ?
    C9C C8C C7C . . 119.6(3) ?
    C9C C8C H8C . . 120.2 ?
    C7C C8C H8C . . 120.2 ?
    C8C C9C C10C . . 119.9(3) ?
    C8C C9C H9C . . 120.1 ?
    C10C C9C H9C . . 120.1 ?
    C11C C10C C9C . . 120.9(3) ?
    C11C C10C H10C . . 119.6 ?
    C9C C10C H10C . . 119.6 ?
    C10C C11C C12C . . 119.8(3) ?
    C10C C11C H11C . . 120.1 ?
    C12C C11C H11C . . 120.1 ?
    C7C C12C C11C . . 119.6(3) ?
    C7C C12C H12C . . 120.2 ?
    C11C C12C H12C . . 120.2 ?
    C2B N1B C6B . . 122.6(3) ?
    C2B N1B H1B . . 118(2) ?
    C6B N1B H1B . . 119(2) ?
    N3B C2B N1B . . 115.3(3) ?
    N3B C2B S21B . . 123.4(2) ?
    N1B C2B S21B . . 121.3(2) ?
    C2B N3B C4B . . 126.3(3) ?
    C2B N3B H3B . . 116(2) ?
    C4B N3B H3B . . 118(2) ?
    O41B C4B N3B . . 120.5(3) ?
    O41B C4B C5B . . 124.1(3) ?
    N3B C4B C5B . . 115.4(3) ?
    C6B C5B C4B . . 118.2(3) ?
    C6B C5B C51B . . 123.0(3) ?
    C4B C5B C51B . . 118.7(3) ?
    C5B C51B H51B . . 109.5 ?
    C5B C51B H52B . . 109.5 ?
    H51B C51B H52B . . 109.5 ?
    C5B C51B H53B . . 109.5 ?
    H51B C51B H53B . . 109.5 ?
    H52B C51B H53B . . 109.5 ?
    C5B C6B N1B . . 122.1(3) ?
    C5B C6B H6B . . 119.0 ?
    N1B C6B H6B . . 119.0 ?
    C6D N1D C2D . . 115.5(3) ?
    N21D C2D N1D . . 116.5(3) ?
    N21D C2D N3D . . 118.3(3) ?
    N1D C2D N3D . . 125.1(3) ?
    C2D N21D H21D . . 121(3) ?
    C2D N21D H22D . . 118(3) ?
    H21D N21D H22D . . 118(4) ?
    C4D N3D C2D . . 113.7(3) ?
    N3D C4D N41D . . 116.5(3) ?
    N3D C4D N5D . . 126.4(3) ?
    N41D C4D N5D . . 117.1(3) ?
    C4D N41D H41D . . 118(2) ?
    C4D N41D H42D . . 123(2) ?
    H41D N41D H42D . . 118(3) ?
    C6D N5D C4D . . 113.6(3) ?
    N1D C6D N5D . . 125.6(3) ?
    N1D C6D C7D . . 115.4(3) ?
    N5D C6D C7D . . 118.9(3) ?
    C12D C7D C8D . . 118.2(3) ?
    C12D C7D C6D . . 122.1(3) ?
    C8D C7D C6D . . 119.6(3) ?
    C9D C8D C7D . . 121.3(3) ?
    C9D C8D H8D . . 119.4 ?
    C7D C8D H8D . . 119.4 ?
    C10D C9D C8D . . 119.9(3) ?
    C10D C9D H9D . . 120.1 ?
    C8D C9D H9D . . 120.1 ?
    C11D C10D C9D . . 119.5(3) ?
    C11D C10D H10D . . 120.3 ?
    C9D C10D H10D . . 120.3 ?
    C10D C11D C12D . . 120.4(3) ?
    C10D C11D H11D . . 119.8 ?
    C12D C11D H11D . . 119.8 ?
    C7D C12D C11D . . 120.6(3) ?
    C7D C12D H12D . . 119.7 ?
    C11D C12D H12D . . 119.7 ?
    O11X C1X N2X . . 124.8(3) ?
    O11X C1X H1X . . 117.6 ?
    N2X C1X H1X . . 117.6 ?
    C1X N2X C4X . . 121.5(3) ?
    C1X N2X C3X . . 120.5(3) ?
    C4X N2X C3X . . 117.9(3) ?
    N2X C3X H3X1 . . 109.5 ?
    N2X C3X H3X2 . . 109.5 ?
    H3X1 C3X H3X2 . . 109.5 ?
    N2X C3X H3X3 . . 109.5 ?
    H3X1 C3X H3X3 . . 109.5 ?
    H3X2 C3X H3X3 . . 109.5 ?
    N2X C4X H4X1 . . 109.5 ?
    N2X C4X H4X2 . . 109.5 ?
    H4X1 C4X H4X2 . . 109.5 ?
    N2X C4X H4X3 . . 109.5 ?
    H4X1 C4X H4X3 . . 109.5 ?
    H4X2 C4X H4X3 . . 109.5 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C6A N1A C2A N3A . . . . 0.5(4) ?
    C6A N1A C2A S21A . . . . -179.7(2) ?
    N1A C2A N3A C4A . . . . -4.1(4) ?
    S21A C2A N3A C4A . . . . 176.1(2) ?
    C2A N3A C4A O41A . . . . -173.7(3) ?
    C2A N3A C4A C5A . . . . 5.1(4) ?
    O41A C4A C5A C6A . . . . 176.3(3) ?
    N3A C4A C5A C6A . . . . -2.5(4) ?
    O41A C4A C5A C51A . . . . -0.8(5) ?
    N3A C4A C5A C51A . . . . -179.6(3) ?
    C4A C5A C6A N1A . . . . -0.7(4) ?
    C51A C5A C6A N1A . . . . 176.2(3) ?
    C2A N1A C6A C5A . . . . 1.8(5) ?
    C6C N1C C2C N21C . . . . -177.6(3) ?
    C6C N1C C2C N3C . . . . 2.4(4) ?
    N21C C2C N3C C4C . . . . 178.0(3) ?
    N1C C2C N3C C4C . . . . -2.0(4) ?
    C2C N3C C4C N5C . . . . 0.1(4) ?
    C2C N3C C4C N41C . . . . -179.0(3) ?
    N41C C4C N5C C6C . . . . -179.8(3) ?
    N3C C4C N5C C6C . . . . 1.0(4) ?
    C2C N1C C6C N5C . . . . -1.0(4) ?
    C2C N1C C6C C7C . . . . 178.8(3) ?
    C4C N5C C6C N1C . . . . -0.5(4) ?
    C4C N5C C6C C7C . . . . 179.7(3) ?
    N1C C6C C7C C12C . . . . 135.0(3) ?
    N5C C6C C7C C12C . . . . -45.2(4) ?
    N1C C6C C7C C8C . . . . -40.8(4) ?
    N5C C6C C7C C8C . . . . 139.0(3) ?
    C12C C7C C8C C9C . . . . 1.4(4) ?
    C6C C7C C8C C9C . . . . 177.2(3) ?
    C7C C8C C9C C10C . . . . -2.7(5) ?
    C8C C9C C10C C11C . . . . 1.6(5) ?
    C9C C10C C11C C12C . . . . 0.9(5) ?
    C8C C7C C12C C11C . . . . 1.1(4) ?
    C6C C7C C12C C11C . . . . -174.7(3) ?
    C10C C11C C12C C7C . . . . -2.2(5) ?
    C6B N1B C2B N3B . . . . -4.4(5) ?
    C6B N1B C2B S21B . . . . 175.4(3) ?
    N1B C2B N3B C4B . . . . 5.1(5) ?
    S21B C2B N3B C4B . . . . -174.7(3) ?
    C2B N3B C4B O41B . . . . 176.9(3) ?
    C2B N3B C4B C5B . . . . -2.8(5) ?
    O41B C4B C5B C6B . . . . 179.9(3) ?
    N3B C4B C5B C6B . . . . -0.4(5) ?
    O41B C4B C5B C51B . . . . -3.3(5) ?
    N3B C4B C5B C51B . . . . 176.3(3) ?
    C4B C5B C6B N1B . . . . 1.0(5) ?
    C51B C5B C6B N1B . . . . -175.6(3) ?
    C2B N1B C6B C5B . . . . 1.6(5) ?
    C6D N1D C2D N21D . . . . -176.4(4) ?
    C6D N1D C2D N3D . . . . 2.3(5) ?
    N21D C2D N3D C4D . . . . 177.6(4) ?
    N1D C2D N3D C4D . . . . -1.0(5) ?
    C2D N3D C4D N41D . . . . -179.6(3) ?
    C2D N3D C4D N5D . . . . -1.8(5) ?
    N3D C4D N5D C6D . . . . 3.1(5) ?
    N41D C4D N5D C6D . . . . -179.2(3) ?
    C2D N1D C6D N5D . . . . -0.9(5) ?
    C2D N1D C6D C7D . . . . 176.7(3) ?
    C4D N5D C6D N1D . . . . -1.6(5) ?
    C4D N5D C6D C7D . . . . -179.1(3) ?
    N1D C6D C7D C12D . . . . -172.6(3) ?
    N5D C6D C7D C12D . . . . 5.2(4) ?
    N1D C6D C7D C8D . . . . 4.0(4) ?
    N5D C6D C7D C8D . . . . -178.2(3) ?
    C12D C7D C8D C9D . . . . 1.2(5) ?
    C6D C7D C8D C9D . . . . -175.5(3) ?
    C7D C8D C9D C10D . . . . -0.2(5) ?
    C8D C9D C10D C11D . . . . -2.1(5) ?
    C9D C10D C11D C12D . . . . 3.2(6) ?
    C8D C7D C12D C11D . . . . -0.1(5) ?
    C6D C7D C12D C11D . . . . 176.5(3) ?
    C10D C11D C12D C7D . . . . -2.1(6) ?
    O11X C1X N2X C4X . . . . 179.1(3) ?
    O11X C1X N2X C3X . . . . 1.5(5) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N1A H1A N1C 4_565 0.849(17) 2.13(2) 2.946(3) 162(3)
    N3A H3A N3C . 0.890(18) 2.213(18) 3.099(3) 174(3)
    N1B H1B O11X . 0.862(18) 1.919(19) 2.771(3) 169(3)
    N3B H3B N3D . 0.880(18) 2.227(18) 3.107(3) 177(3)
    N21C H21C S21A 4_666 0.864(18) 2.629(19) 3.483(2) 170(3)
    N21C H22C O41A . 0.870(18) 1.972(19) 2.840(3) 175(3)
    N41C H41C S21A . 0.879(18) 2.540(19) 3.413(2) 173(3)
    N41C H42C N5C 3_756 0.895(18) 2.152(19) 3.042(3) 173(3)
    N21D H21D O11X 4_676 0.886(19) 2.09(2) 2.934(4) 159(4)
    N21D H22D O41B . 0.891(19) 1.96(2) 2.840(4) 167(4)
    N41D H41D S21B . 0.877(18) 2.58(2) 3.436(3) 165(3)
    N41D H42D N5D 3_666 0.887(18) 2.40(2) 3.275(4) 170(3)
    C10C H10C O41A 2_746 0.95 2.54 3.350(4) 143.3
data_IV
_database_code_depnum_ccdc_archive 'CCDC 1588309'
_audit_creation_method     'SHELXL-2014/7'
_chemical_name_systematic
;\
5-Methyl-2-thiouracil--6-amino-3H-isocytosine--N,N-\
dimethylformamide (2/2/1)
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(C5 H6 N2 O S), 2(C4 H6 N4 O), C3 H7 N O'
_chemical_formula_sum     'C21 H31 N13 O5 S2'
_chemical_formula_iupac     '2C5 H6 N2 O S, 2C4 H6 N4 O, C3 H7 N O'
_chemical_formula_weight     609.71
_chemical_melting_point     ?
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'C 2/c'
_space_group_name_Hall     '-C 2yc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     22.573(3)
_cell_length_b     9.1593(12)
_cell_length_c     13.9211(16)
_cell_angle_alpha     90
_cell_angle_beta     98.701(10)
_cell_angle_gamma     90
_cell_volume     2845.1(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     13239
_cell_measurement_theta_min     3.23
_cell_measurement_theta_max     26.15
_cell_measurement_temperature     173(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.150
_exptl_crystal_size_mid     0.100
_exptl_crystal_size_min     0.070
_exptl_crystal_density_diffrn     1.423
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1280
_exptl_absorpt_coefficient_mu     0.245
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
_shelx_estimated_absorpt_T_min     0.964
_shelx_estimated_absorpt_T_max     0.983
_exptl_absorpt_correction_T_min     0.362
_exptl_absorpt_correction_T_max     1.000
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'STOE IPDS II two-circle diffractometer'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     11737
_diffrn_reflns_av_R_equivalents     0.1218
_diffrn_reflns_theta_min     3.235
_diffrn_reflns_theta_max     25.897
_diffrn_reflns_theta_full     25.000
_diffrn_measured_fraction_theta_max     0.992
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -27
_diffrn_reflns_limit_h_max     27
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     17
_refine_special_details     ?
_reflns_number_total     2741
_reflns_number_gt     2052
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0771
_refine_ls_R_factor_gt     0.0503
_refine_ls_wR_factor_gt     0.1061
_refine_ls_wR_factor_ref     0.1158
_refine_ls_goodness_of_fit_ref     1.015
_refine_ls_restrained_S_all     1.015
_refine_ls_number_reflns     2741
_refine_ls_number_parameters     228
_refine_ls_number_restraints     15
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0529P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.465
_refine_diff_density_min     -0.215
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
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'
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
Mercury (Version 3.9, Macrae et al.,  2008) and XP in
SHELXTL-Plus (Sheldrick,
2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    N N1A 0.25804(9) 0.5870(2) 0.68791(13) 0.0276(4) Uani d 1 . .
    H H1A 0.2737(12) 0.590(3) 0.7497(13) 0.033 Uiso d 1 . .
    C C2A 0.28461(10) 0.5045(3) 0.62657(15) 0.0250(5) Uani d 1 . .
    S S21A 0.34920(3) 0.41635(8) 0.66439(4) 0.0320(2) Uani d 1 . .
    N N3A 0.25635(9) 0.5023(2) 0.53334(13) 0.0265(4) Uani d 1 . .
    H H3A 0.2719(12) 0.450(3) 0.4914(18) 0.032 Uiso d 1 . .
    C C4A 0.20409(11) 0.5776(3) 0.49760(16) 0.0283(5) Uani d 1 . .
    O O41A 0.18212(9) 0.5617(2) 0.41215(12) 0.0414(5) Uani d 1 . .
    C C5A 0.18093(11) 0.6718(3) 0.56548(18) 0.0306(6) Uani d 1 . .
    C C51A 0.12694(13) 0.7639(3) 0.5318(2) 0.0441(7) Uani d 1 . .
    H H51A 0.1187 0.8270 0.5851 0.066 Uiso calc 1 . .
    H H51B 0.0923 0.7006 0.5115 0.066 Uiso calc 1 . .
    H H51C 0.1345 0.8243 0.4769 0.066 Uiso calc 1 . .
    C C6A 0.20850(11) 0.6704(3) 0.65809(17) 0.0308(6) Uani d 1 . .
    H H6A 0.1929 0.7295 0.7045 0.037 Uiso calc 1 . .
    N N1B 0.43554(9) 0.0600(2) 0.40837(13) 0.0267(5) Uani d 1 . .
    C C2B 0.42522(10) 0.1474(3) 0.47932(15) 0.0249(5) Uani d 1 . .
    N N21B 0.46111(10) 0.1394(3) 0.56472(14) 0.0340(5) Uani d 1 . .
    H H21B 0.4922(11) 0.080(3) 0.570(2) 0.041 Uiso d 1 . .
    H H22B 0.4568(14) 0.202(3) 0.6102(18) 0.041 Uiso d 1 . .
    N N3B 0.38020(9) 0.2451(2) 0.46922(13) 0.0282(5) Uani d 1 . .
    H H3B 0.3711(12) 0.292(3) 0.5202(17) 0.034 Uiso d 1 . .
    C C4B 0.34121(11) 0.2632(3) 0.38263(15) 0.0269(5) Uani d 1 . .
    O O41B 0.30123(8) 0.3593(2) 0.38019(11) 0.0332(4) Uani d 1 . .
    C C5B 0.35140(11) 0.1717(3) 0.30740(15) 0.0282(5) Uani d 1 . .
    H H5B 0.3267 0.1775 0.2459 0.034 Uiso calc 1 . .
    C C6B 0.39779(11) 0.0719(3) 0.32273(16) 0.0283(5) Uani d 1 . .
    N N61B 0.40827(11) -0.0195(3) 0.25269(15) 0.0380(6) Uani d 1 . .
    H H61B 0.3866(12) -0.010(4) 0.1959(15) 0.046 Uiso d 1 . .
    H H62B 0.4333(13) -0.090(3) 0.263(2) 0.046 Uiso d 1 . .
    O O11X 0.5000 0.2887(3) 0.7500 0.0411(7) Uani d 1 . .
    N N2X 0.4953(12) 0.5328(5) 0.7625(11) 0.050(2) Uani d 0.5 A -1
    C C1X 0.5071(3) 0.4131(5) 0.7191(4) 0.0373(12) Uani d 0.5 A -1
    H H1X 0.5223 0.4217 0.6593 0.045 Uiso calc 0.5 A -1
    C C3X 0.4846(3) 0.5240(8) 0.8626(5) 0.0565(17) Uani d 0.5 A -1
    H H3XA 0.5118 0.5906 0.9029 0.085 Uiso calc 0.5 A -1
    H H3XB 0.4917 0.4238 0.8863 0.085 Uiso calc 0.5 A -1
    H H3XC 0.4430 0.5515 0.8660 0.085 Uiso calc 0.5 A -1
    C C4X 0.4965(5) 0.6753(7) 0.7160(6) 0.074(3) Uani d 0.5 A -1
    H H4XA 0.4566 0.7195 0.7092 0.112 Uiso calc 0.5 A -1
    H H4XB 0.5085 0.6635 0.6516 0.112 Uiso calc 0.5 A -1
    H H4XC 0.5254 0.7387 0.7560 0.112 Uiso calc 0.5 A -1
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    N1A C2A . 1.347(3) ?
    N1A C6A . 1.366(3) ?
    N1A H1A . 0.880(18) ?
    C2A N3A . 1.357(3) ?
    C2A S21A . 1.680(3) ?
    N3A C4A . 1.392(3) ?
    N3A H3A . 0.872(17) ?
    C4A O41A . 1.226(3) ?
    C4A C5A . 1.435(4) ?
    C5A C6A . 1.344(4) ?
    C5A C51A . 1.498(4) ?
    C51A H51A . 0.9800 ?
    C51A H51B . 0.9800 ?
    C51A H51C . 0.9800 ?
    C6A H6A . 0.9500 ?
    N1B C2B . 1.319(3) ?
    N1B C6B . 1.361(3) ?
    C2B N21B . 1.336(3) ?
    C2B N3B . 1.345(3) ?
    N21B H21B . 0.881(18) ?
    N21B H22B . 0.867(18) ?
    N3B C4B . 1.391(3) ?
    N3B H3B . 0.882(17) ?
    C4B O41B . 1.257(3) ?
    C4B C5B . 1.388(3) ?
    C5B C6B . 1.381(4) ?
    C5B H5B . 0.9500 ?
    C6B N61B . 1.334(3) ?
    N61B H61B . 0.869(18) ?
    N61B H62B . 0.855(18) ?
    O11X C1X . 1.237(5) ?
    N2X C1X . 1.299(7) ?
    N2X C3X . 1.452(9) ?
    N2X C4X . 1.459(9) ?
    C1X H1X . 0.9500 ?
    C3X H3XA . 0.9800 ?
    C3X H3XB . 0.9800 ?
    C3X H3XC . 0.9800 ?
    C4X H4XA . 0.9800 ?
    C4X H4XB . 0.9800 ?
    C4X H4XC . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2A N1A C6A . . 122.9(2) ?
    C2A N1A H1A . . 118.9(19) ?
    C6A N1A H1A . . 118.2(19) ?
    N1A C2A N3A . . 115.1(2) ?
    N1A C2A S21A . . 121.29(17) ?
    N3A C2A S21A . . 123.56(18) ?
    C2A N3A C4A . . 125.8(2) ?
    C2A N3A H3A . . 118(2) ?
    C4A N3A H3A . . 116(2) ?
    O41A C4A N3A . . 119.0(2) ?
    O41A C4A C5A . . 125.2(2) ?
    N3A C4A C5A . . 115.9(2) ?
    C6A C5A C4A . . 117.6(2) ?
    C6A C5A C51A . . 122.8(3) ?
    C4A C5A C51A . . 119.5(2) ?
    C5A C51A H51A . . 109.5 ?
    C5A C51A H51B . . 109.5 ?
    H51A C51A H51B . . 109.5 ?
    C5A C51A H51C . . 109.5 ?
    H51A C51A H51C . . 109.5 ?
    H51B C51A H51C . . 109.5 ?
    C5A C6A N1A . . 122.4(2) ?
    C5A C6A H6A . . 118.8 ?
    N1A C6A H6A . . 118.8 ?
    C2B N1B C6B . . 116.7(2) ?
    N1B C2B N21B . . 118.8(2) ?
    N1B C2B N3B . . 122.8(2) ?
    N21B C2B N3B . . 118.5(2) ?
    C2B N21B H21B . . 119(2) ?
    C2B N21B H22B . . 120(2) ?
    H21B N21B H22B . . 121(3) ?
    C2B N3B C4B . . 122.6(2) ?
    C2B N3B H3B . . 120.5(19) ?
    C4B N3B H3B . . 116.4(19) ?
    O41B C4B C5B . . 127.1(2) ?
    O41B C4B N3B . . 117.7(2) ?
    C5B C4B N3B . . 115.2(2) ?
    C6B C5B C4B . . 119.4(2) ?
    C6B C5B H5B . . 120.3 ?
    C4B C5B H5B . . 120.3 ?
    N61B C6B N1B . . 115.7(2) ?
    N61B C6B C5B . . 121.1(2) ?
    N1B C6B C5B . . 123.2(2) ?
    C6B N61B H61B . . 118(2) ?
    C6B N61B H62B . . 123(2) ?
    H61B N61B H62B . . 119(3) ?
    C1X N2X C3X . . 118.4(7) ?
    C1X N2X C4X . . 122.0(8) ?
    C3X N2X C4X . . 119.5(6) ?
    O11X C1X N2X . . 124.7(5) ?
    O11X C1X H1X . . 117.7 ?
    N2X C1X H1X . . 117.7 ?
    N2X C3X H3XA . . 109.5 ?
    N2X C3X H3XB . . 109.5 ?
    H3XA C3X H3XB . . 109.5 ?
    N2X C3X H3XC . . 109.5 ?
    H3XA C3X H3XC . . 109.5 ?
    H3XB C3X H3XC . . 109.5 ?
    N2X C4X H4XA . . 109.5 ?
    N2X C4X H4XB . . 109.5 ?
    H4XA C4X H4XB . . 109.5 ?
    N2X C4X H4XC . . 109.5 ?
    H4XA C4X H4XC . . 109.5 ?
    H4XB C4X H4XC . . 109.5 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C6A N1A C2A N3A . . . . -4.1(3) ?
    C6A N1A C2A S21A . . . . 174.07(19) ?
    N1A C2A N3A C4A . . . . 0.7(4) ?
    S21A C2A N3A C4A . . . . -177.5(2) ?
    C2A N3A C4A O41A . . . . -177.4(2) ?
    C2A N3A C4A C5A . . . . 3.9(4) ?
    O41A C4A C5A C6A . . . . 176.3(3) ?
    N3A C4A C5A C6A . . . . -5.1(3) ?
    O41A C4A C5A C51A . . . . -2.2(4) ?
    N3A C4A C5A C51A . . . . 176.4(2) ?
    C4A C5A C6A N1A . . . . 2.1(4) ?
    C51A C5A C6A N1A . . . . -179.4(2) ?
    C2A N1A C6A C5A . . . . 2.8(4) ?
    C6B N1B C2B N21B . . . . 179.9(2) ?
    C6B N1B C2B N3B . . . . -0.4(3) ?
    N1B C2B N3B C4B . . . . -0.8(4) ?
    N21B C2B N3B C4B . . . . 178.8(2) ?
    C2B N3B C4B O41B . . . . -178.8(2) ?
    C2B N3B C4B C5B . . . . 0.9(3) ?
    O41B C4B C5B C6B . . . . 179.8(3) ?
    N3B C4B C5B C6B . . . . 0.1(3) ?
    C2B N1B C6B N61B . . . . -178.6(2) ?
    C2B N1B C6B C5B . . . . 1.5(4) ?
    C4B C5B C6B N61B . . . . 178.8(3) ?
    C4B C5B C6B N1B . . . . -1.4(4) ?
    C3X N2X C1X O11X . . . . 13(3) ?
    C4X N2X C1X O11X . . . . -171.1(13) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N1A H1A O41B 6_566 0.880(18) 1.887(19) 2.751(2) 167(3)
    N3A H3A O41B . 0.872(17) 1.957(18) 2.818(3) 169(3)
    N21B H21B N1B 5_656 0.881(18) 2.062(19) 2.942(3) 177(3)
    N21B H22B O11X . 0.867(18) 2.19(2) 2.934(2) 143(3)
    N3B H3B S21A . 0.882(17) 2.422(18) 3.303(2) 178(3)
    C5B H5B O41A 4_545 0.95 2.42 3.198(3) 138.6
    N61B H61B O41A 4_545 0.869(18) 2.10(2) 2.927(3) 160(3)
    N61B H62B O11X 5_656 0.855(18) 2.39(2) 3.223(3) 166(3)
data_V
_database_code_depnum_ccdc_archive 'CCDC 1588310'
_audit_creation_method     'SHELXL-2014/7'
_chemical_name_systematic
;\
5-Methyl-2-thiouracil--6-amino-3H-isocytosine--N,N-\
dimethylacetamide (2/2/1)
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(C5 H6 N2 O S), 2(C4 H6 N4 O), C4 H9 N O'
_chemical_formula_sum     'C22 H33 N13 O5 S2'
_chemical_formula_iupac     '2C5 H6 N2 O S, 2C4 H6 N4 O, C4 H9 N O'
_chemical_formula_weight     623.73
_chemical_melting_point     ?
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'C 2/c'
_space_group_name_Hall     '-C 2yc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     23.530(3)
_cell_length_b     8.7478(9)
_cell_length_c     14.2006(16)
_cell_angle_alpha     90
_cell_angle_beta     102.037(10)
_cell_angle_gamma     90
_cell_volume     2858.7(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9945
_cell_measurement_theta_min     3.53
_cell_measurement_theta_max     26.11
_cell_measurement_temperature     173(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.230
_exptl_crystal_size_mid     0.210
_exptl_crystal_size_min     0.160
_exptl_crystal_density_diffrn     1.449
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1312
_exptl_absorpt_coefficient_mu     0.246
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
_shelx_estimated_absorpt_T_min     0.946
_shelx_estimated_absorpt_T_max     0.962
_exptl_absorpt_correction_T_min     0.684
_exptl_absorpt_correction_T_max     1.000
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'STOE IPDS II two-circle diffractometer'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     11932
_diffrn_reflns_av_R_equivalents     0.0522
_diffrn_reflns_theta_min     3.533
_diffrn_reflns_theta_max     25.953
_diffrn_reflns_theta_full     25.000
_diffrn_measured_fraction_theta_max     0.983
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -28
_diffrn_reflns_limit_h_max     27
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     17
_refine_special_details     ?
_reflns_number_total     2766
_reflns_number_gt     1896
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0855
_refine_ls_R_factor_gt     0.0467
_refine_ls_wR_factor_gt     0.0796
_refine_ls_wR_factor_ref     0.0887
_refine_ls_goodness_of_fit_ref     0.989
_refine_ls_restrained_S_all     0.989
_refine_ls_number_reflns     2766
_refine_ls_number_parameters     234
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0381P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.173
_refine_diff_density_min     -0.225
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
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'
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
Mercury (Version 3.9, Macrae et al.,  2008) and XP in
SHELXTL-Plus (Sheldrick,
2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    N N1A 0.25885(9) 0.5771(2) 0.68612(14) 0.0317(5) Uani d 1 . .
    H H1A 0.2759(10) 0.581(3) 0.7484(13) 0.038 Uiso d 1 . .
    C C2A 0.28519(10) 0.4980(3) 0.62690(16) 0.0277(5) Uani d 1 . .
    S S21A 0.34844(3) 0.40642(8) 0.66780(5) 0.03738(19) Uani d 1 . .
    N N3A 0.25790(9) 0.4997(2) 0.53269(14) 0.0300(5) Uani d 1 . .
    H H3A 0.2743(10) 0.451(3) 0.4920(16) 0.036 Uiso d 1 . .
    C C4A 0.20664(10) 0.5790(3) 0.49381(17) 0.0322(6) Uani d 1 . .
    O O41A 0.18585(8) 0.5684(2) 0.40747(12) 0.0459(5) Uani d 1 . .
    C C5A 0.18328(10) 0.6696(3) 0.56098(18) 0.0333(6) Uani d 1 . .
    C C51A 0.12997(12) 0.7649(3) 0.5241(2) 0.0475(7) Uani d 1 . .
    H H51A 0.0964 0.6976 0.5035 0.071 Uiso calc 1 . .
    H H51B 0.1359 0.8266 0.4694 0.071 Uiso calc 1 . .
    H H51C 0.1229 0.8324 0.5756 0.071 Uiso calc 1 . .
    C C6A 0.21014(11) 0.6632(3) 0.65403(19) 0.0355(6) Uani d 1 . .
    H H6A 0.1947 0.7209 0.6995 0.043 Uiso calc 1 . .
    N N1B 0.43409(8) 0.0547(2) 0.41269(14) 0.0295(5) Uani d 1 . .
    C C2B 0.42413(10) 0.1408(3) 0.48397(17) 0.0292(5) Uani d 1 . .
    N N21B 0.45901(10) 0.1257(3) 0.57079(15) 0.0400(6) Uani d 1 . .
    H H21B 0.4895(9) 0.064(3) 0.572(2) 0.048 Uiso d 1 . .
    H H22B 0.4576(12) 0.194(3) 0.6143(17) 0.048 Uiso d 1 . .
    N N3B 0.37991(9) 0.2428(2) 0.47321(14) 0.0324(5) Uani d 1 . .
    H H3B 0.3733(11) 0.294(3) 0.5257(14) 0.039 Uiso d 1 . .
    C C4B 0.34171(10) 0.2663(3) 0.38474(16) 0.0302(6) Uani d 1 . .
    O O41B 0.30261(8) 0.3656(2) 0.38063(12) 0.0385(5) Uani d 1 . .
    C C5B 0.35193(10) 0.1756(3) 0.31003(16) 0.0309(6) Uani d 1 . .
    H H5B 0.3281 0.1860 0.2476 0.037 Uiso calc 1 . .
    C C6B 0.39636(11) 0.0709(3) 0.32578(17) 0.0322(6) Uani d 1 . .
    N N61B 0.40561(10) -0.0223(3) 0.25604(15) 0.0401(6) Uani d 1 . .
    H H61B 0.3840(12) -0.015(3) 0.1984(15) 0.048 Uiso d 1 . .
    H H62B 0.4301(11) -0.100(3) 0.267(2) 0.048 Uiso d 1 . .
    O O21X 0.5000 0.2981(3) 0.7500 0.0380(6) Uani d 1 . .
    C C32X 0.5000 0.7079(5) 0.7500 0.107(2) Uani d 1 . .
    H H4XA 0.5034 0.7774 0.8050 0.160 Uiso calc 0.5 A 1
    H H4XB 0.4640 0.7299 0.7033 0.160 Uiso calc 0.5 A 1
    H H4XC 0.5333 0.7222 0.7194 0.160 Uiso calc 0.5 A 1
    C C1X 0.5132(11) 0.4808(18) 0.6257(9) 0.057(5) Uani d 0.5 B 1
    H H1XA 0.4750 0.5012 0.5846 0.085 Uiso calc 0.5 B 1
    H H1XB 0.5322 0.3974 0.5980 0.085 Uiso calc 0.5 B 1
    H H1XC 0.5372 0.5731 0.6302 0.085 Uiso calc 0.5 B 1
    C C2X 0.5056(3) 0.4358(5) 0.7253(3) 0.0324(14) Uani d 0.5 B 1
    N N3X 0.4989(2) 0.5475(5) 0.7837(3) 0.0361(11) Uani d 0.5 B 1
    C C31X 0.4789(9) 0.5120(18) 0.8719(8) 0.047(3) Uani d 0.5 B 1
    H H3XA 0.4365 0.5203 0.8598 0.071 Uiso calc 0.5 B 1
    H H3XB 0.4962 0.5842 0.9225 0.071 Uiso calc 0.5 B 1
    H H3XC 0.4906 0.4077 0.8925 0.071 Uiso calc 0.5 B 1
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    N1A C2A . 1.337(3) ?
    N1A C6A . 1.368(3) ?
    N1A H1A . 0.892(16) ?
    C2A N3A . 1.358(3) ?
    C2A S21A . 1.683(2) ?
    N3A C4A . 1.401(3) ?
    N3A H3A . 0.870(17) ?
    C4A O41A . 1.225(3) ?
    C4A C5A . 1.435(4) ?
    C5A C6A . 1.342(3) ?
    C5A C51A . 1.506(3) ?
    C51A H51A . 0.9800 ?
    C51A H51B . 0.9800 ?
    C51A H51C . 0.9800 ?
    C6A H6A . 0.9500 ?
    N1B C2B . 1.321(3) ?
    N1B C6B . 1.369(3) ?
    C2B N21B . 1.338(3) ?
    C2B N3B . 1.355(3) ?
    N21B H21B . 0.894(17) ?
    N21B H22B . 0.866(17) ?
    N3B C4B . 1.399(3) ?
    N3B H3B . 0.911(17) ?
    C4B O41B . 1.258(3) ?
    C4B C5B . 1.385(3) ?
    C5B C6B . 1.373(3) ?
    C5B H5B . 0.9500 ?
    C6B N61B . 1.335(3) ?
    N61B H61B . 0.871(17) ?
    N61B H62B . 0.882(17) ?
    O21X C2X . 1.269(5) ?
    C32X N3X . 1.484(5) ?
    C32X H4XA . 0.9800 ?
    C32X H4XB . 0.9800 ?
    C32X H4XC . 0.9800 ?
    C1X C2X . 1.513(8) ?
    C1X H1XA . 0.9800 ?
    C1X H1XB . 0.9800 ?
    C1X H1XC . 0.9800 ?
    C2X N3X . 1.313(5) ?
    N3X C31X . 1.460(8) ?
    C31X H3XA . 0.9800 ?
    C31X H3XB . 0.9800 ?
    C31X H3XC . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2A N1A C6A . . 122.8(2) ?
    C2A N1A H1A . . 118.1(17) ?
    C6A N1A H1A . . 118.8(17) ?
    N1A C2A N3A . . 115.3(2) ?
    N1A C2A S21A . . 121.45(17) ?
    N3A C2A S21A . . 123.2(2) ?
    C2A N3A C4A . . 125.8(2) ?
    C2A N3A H3A . . 117.8(17) ?
    C4A N3A H3A . . 116.4(17) ?
    O41A C4A N3A . . 119.2(2) ?
    O41A C4A C5A . . 125.4(2) ?
    N3A C4A C5A . . 115.4(2) ?
    C6A C5A C4A . . 117.7(2) ?
    C6A C5A C51A . . 123.5(3) ?
    C4A C5A C51A . . 118.8(2) ?
    C5A C51A H51A . . 109.5 ?
    C5A C51A H51B . . 109.5 ?
    H51A C51A H51B . . 109.5 ?
    C5A C51A H51C . . 109.5 ?
    H51A C51A H51C . . 109.5 ?
    H51B C51A H51C . . 109.5 ?
    C5A C6A N1A . . 122.7(3) ?
    C5A C6A H6A . . 118.6 ?
    N1A C6A H6A . . 118.6 ?
    C2B N1B C6B . . 116.5(2) ?
    N1B C2B N21B . . 118.5(2) ?
    N1B C2B N3B . . 122.9(2) ?
    N21B C2B N3B . . 118.6(2) ?
    C2B N21B H21B . . 114.5(18) ?
    C2B N21B H22B . . 118.8(18) ?
    H21B N21B H22B . . 123(3) ?
    C2B N3B C4B . . 122.2(2) ?
    C2B N3B H3B . . 119.4(16) ?
    C4B N3B H3B . . 118.4(16) ?
    O41B C4B C5B . . 127.0(2) ?
    O41B C4B N3B . . 118.0(2) ?
    C5B C4B N3B . . 115.0(2) ?
    C6B C5B C4B . . 120.3(2) ?
    C6B C5B H5B . . 119.8 ?
    C4B C5B H5B . . 119.8 ?
    N61B C6B N1B . . 115.5(2) ?
    N61B C6B C5B . . 121.5(2) ?
    N1B C6B C5B . . 123.0(2) ?
    C6B N61B H61B . . 120(2) ?
    C6B N61B H62B . . 122.2(18) ?
    H61B N61B H62B . . 118(3) ?
    N3X C32X H4XA . . 109.5 ?
    N3X C32X H4XB . . 109.5 ?
    H4XA C32X H4XB . . 109.5 ?
    N3X C32X H4XC . . 109.5 ?
    H4XA C32X H4XC . . 109.5 ?
    H4XB C32X H4XC . . 109.5 ?
    C2X C1X H1XA . . 109.5 ?
    C2X C1X H1XB . . 109.5 ?
    H1XA C1X H1XB . . 109.5 ?
    C2X C1X H1XC . . 109.5 ?
    H1XA C1X H1XC . . 109.5 ?
    H1XB C1X H1XC . . 109.5 ?
    O21X C2X N3X . . 119.8(4) ?
    O21X C2X C1X . . 123.0(7) ?
    N3X C2X C1X . . 116.8(7) ?
    C2X N3X C31X . . 119.1(7) ?
    C2X N3X C32X . . 119.1(3) ?
    C31X N3X C32X . . 120.6(7) ?
    N3X C31X H3XA . . 109.5 ?
    N3X C31X H3XB . . 109.5 ?
    H3XA C31X H3XB . . 109.5 ?
    N3X C31X H3XC . . 109.5 ?
    H3XA C31X H3XC . . 109.5 ?
    H3XB C31X H3XC . . 109.5 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C6A N1A C2A N3A . . . . -4.5(3) ?
    C6A N1A C2A S21A . . . . 174.29(19) ?
    N1A C2A N3A C4A . . . . 1.7(3) ?
    S21A C2A N3A C4A . . . . -177.09(19) ?
    C2A N3A C4A O41A . . . . -178.5(2) ?
    C2A N3A C4A C5A . . . . 2.4(3) ?
    O41A C4A C5A C6A . . . . 177.2(2) ?
    N3A C4A C5A C6A . . . . -3.8(3) ?
    O41A C4A C5A C51A . . . . -2.1(4) ?
    N3A C4A C5A C51A . . . . 176.9(2) ?
    C4A C5A C6A N1A . . . . 1.3(4) ?
    C51A C5A C6A N1A . . . . -179.4(2) ?
    C2A N1A C6A C5A . . . . 3.2(4) ?
    C6B N1B C2B N21B . . . . 178.2(2) ?
    C6B N1B C2B N3B . . . . -1.2(3) ?
    N1B C2B N3B C4B . . . . -1.0(4) ?
    N21B C2B N3B C4B . . . . 179.6(2) ?
    C2B N3B C4B O41B . . . . -178.5(2) ?
    C2B N3B C4B C5B . . . . 1.2(3) ?
    O41B C4B C5B C6B . . . . -179.6(3) ?
    N3B C4B C5B C6B . . . . 0.8(3) ?
    C2B N1B C6B N61B . . . . -177.0(2) ?
    C2B N1B C6B C5B . . . . 3.3(4) ?
    C4B C5B C6B N61B . . . . 177.1(3) ?
    C4B C5B C6B N1B . . . . -3.1(4) ?
    O21X C2X N3X C31X . . . . -6.5(12) ?
    C1X C2X N3X C31X . . . . 167(2) ?
    O21X C2X N3X C32X . . . . -174.1(4) ?
    C1X C2X N3X C32X . . . . -0.9(13) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N1A H1A O41B 6_566 0.892(16) 1.911(18) 2.785(2) 166(2)
    N3A H3A O41B . 0.870(17) 1.986(18) 2.845(3) 169(2)
    N21B H21B N1B 5_656 0.894(17) 2.049(18) 2.937(3) 172(2)
    N21B H22B O21X . 0.866(17) 2.18(2) 2.942(2) 147(2)
    N3B H3B S21A . 0.911(17) 2.423(18) 3.329(2) 173(2)
    C5B H5B O41A 4_545 0.95 2.39 3.173(3) 139.5
    N61B H61B O41A 4_545 0.871(17) 2.11(2) 2.927(3) 156(3)
    N61B H62B O21X 5_656 0.882(17) 2.439(19) 3.293(3) 163(3)
data_VI
_database_code_depnum_ccdc_archive 'CCDC 1588311'
_audit_creation_method     'SHELXL-2014/7'
_chemical_name_systematic
;
5-Methyl-2-thiouracil--melamine (3/2)
;
_chemical_name_common     ?
_chemical_formula_moiety     '3(C5 H6 N2 O S), 2(C3 H6 N6)'
_chemical_formula_sum     'C21 H30 N18 O3 S3'
_chemical_formula_iupac     '3C5 H6 N2 O S, 2C3 H6 N6'
_chemical_formula_weight     678.81
_chemical_melting_point     ?
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     trigonal
_space_group_name_H-M_alt     'R -3'
_space_group_name_Hall     '-R 3'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-y, x-y, z'
    '-x+y, -x, z'
    'x+2/3, y+1/3, z+1/3'
    '-y+2/3, x-y+1/3, z+1/3'
    '-x+y+2/3, -x+1/3, z+1/3'
    'x+1/3, y+2/3, z+2/3'
    '-y+1/3, x-y+2/3, z+2/3'
    '-x+y+1/3, -x+2/3, z+2/3'
    '-x, -y, -z'
    'y, -x+y, -z'
    'x-y, x, -z'
    '-x+2/3, -y+1/3, -z+1/3'
    'y+2/3, -x+y+1/3, -z+1/3'
    'x-y+2/3, x+1/3, -z+1/3'
    '-x+1/3, -y+2/3, -z+2/3'
    'y+1/3, -x+y+2/3, -z+2/3'
    'x-y+1/3, x+2/3, -z+2/3'
_cell_length_a     17.6827(7)
_cell_length_b     17.6827(7)
_cell_length_c     16.4925(9)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     120
_cell_volume     4466.0(4)
_cell_formula_units_Z     6
_cell_measurement_reflns_used     19335
_cell_measurement_theta_min     1.82
_cell_measurement_theta_max     26.87
_cell_measurement_temperature     173(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.480
_exptl_crystal_size_mid     0.340
_exptl_crystal_size_min     0.290
_exptl_crystal_density_diffrn     1.514
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     2124
_exptl_absorpt_coefficient_mu     0.310
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
_shelx_estimated_absorpt_T_min     0.866
_shelx_estimated_absorpt_T_max     0.916
_exptl_absorpt_correction_T_min     0.828
_exptl_absorpt_correction_T_max     1.000
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'STOE IPDS II two-circle diffractometer'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     12864
_diffrn_reflns_av_R_equivalents     0.0559
_diffrn_reflns_theta_min     1.815
_diffrn_reflns_theta_max     26.317
_diffrn_reflns_theta_full     25.000
_diffrn_measured_fraction_theta_max     0.992
_diffrn_measured_fraction_theta_full     0.992
_diffrn_reflns_limit_h_min     -22
_diffrn_reflns_limit_h_max     22
_diffrn_reflns_limit_k_min     -21
_diffrn_reflns_limit_k_max     22
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_refine_special_details     ?
_reflns_number_total     2026
_reflns_number_gt     1960
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0367
_refine_ls_R_factor_gt     0.0359
_refine_ls_wR_factor_gt     0.0935
_refine_ls_wR_factor_ref     0.0943
_refine_ls_goodness_of_fit_ref     1.124
_refine_ls_restrained_S_all     1.124
_refine_ls_number_reflns     2026
_refine_ls_number_parameters     166
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0518P)²+3.6735P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.245
_refine_diff_density_min     -0.218
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_extinction_coef     0.0069(8)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
Mercury (Version 3.9, Macrae et al.,  2008) and XP in
SHELXTL-Plus (Sheldrick,
2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    N N1A 0.37482(8) 0.44714(8) 0.05842(8) 0.0298(3) Uani d 1 . .
    H H1A 0.3727(12) 0.4957(10) 0.0599(11) 0.036 Uiso d 1 . .
    C C2A 0.44133(9) 0.44463(9) 0.09504(8) 0.0281(3) Uani d 1 . .
    S S21A 0.52440(2) 0.53347(2) 0.13923(2) 0.03323(17) Uani d 1 . .
    N N3A 0.43706(8) 0.36587(8) 0.09583(7) 0.0301(3) Uani d 1 . .
    H H3A 0.4820(11) 0.3643(12) 0.1173(11) 0.036 Uiso d 1 . .
    O O41A 0.36336(8) 0.21806(7) 0.08003(8) 0.0354(4) Uani d 0.886(4) A 1
    C C4A 0.36721(9) 0.28828(9) 0.06634(9) 0.0307(3) Uani d 1 . .
    H H4A 0.3634 0.2334 0.0751 0.037 Uiso calc 0.114(4) A 2
    C C5A 0.30145(9) 0.29595(9) 0.02209(9) 0.0317(3) Uani d 1 . .
    C C51A 0.22838(11) 0.21703(10) -0.01759(11) 0.0399(4) Uani d 1 . .
    H H51A 0.1920 0.1750 0.0241 0.060 Uiso calc 0.886(4) A 1
    H H52A 0.2525 0.1900 -0.0533 0.060 Uiso calc 0.886(4) A 1
    H H53A 0.1928 0.2344 -0.0496 0.060 Uiso calc 0.886(4) A 1
    H H54A 0.2366 0.1667 -0.0092 0.060 Uiso calc 0.114(4) A 2
    H H55A 0.1726 0.2049 0.0063 0.060 Uiso calc 0.114(4) A 2
    H H56A 0.2281 0.2278 -0.0758 0.060 Uiso calc 0.114(4) A 2
    C C6A 0.30761(9) 0.37550(9) 0.02055(9) 0.0301(3) Uani d 1 . .
    H H6A 0.2643 0.3821 -0.0075 0.036 Uiso calc 0.886(4) A 1
    O O61A 0.2517(6) 0.3828(6) -0.0055(6) 0.036(3) Uani d 0.114(4) A 2
    N N1B 0.59548(7) 0.34630(7) 0.14233(7) 0.0293(3) Uani d 1 . .
    C C2B 0.67898(9) 0.41258(8) 0.14251(8) 0.0286(3) Uani d 1 . .
    N N21B 0.69157(8) 0.49371(8) 0.14360(9) 0.0383(3) Uani d 1 . .
    H H21B 0.7446(11) 0.5374(11) 0.1373(12) 0.046 Uiso d 1 . .
    H H22B 0.6434(11) 0.5000(13) 0.1451(12) 0.046 Uiso d 1 . .
    N N1C 0.34975(7) 0.59797(7) 0.06677(7) 0.0269(3) Uani d 1 . .
    C C2C 0.41382(8) 0.68227(8) 0.06760(8) 0.0261(3) Uani d 1 . .
    N N21C 0.49633(8) 0.69786(8) 0.06915(8) 0.0321(3) Uani d 1 . .
    H H21C 0.5370(11) 0.7495(10) 0.0849(11) 0.039 Uiso d 1 . .
    H H22C 0.5035(12) 0.6525(11) 0.0820(11) 0.039 Uiso d 1 . .
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    N1A C2A . 1.3425(18) ?
    N1A C6A . 1.3790(18) ?
    N1A H1A . 0.878(14) ?
    C2A N3A . 1.3566(17) ?
    C2A S21A . 1.6879(14) ?
    N3A C4A . 1.3964(18) ?
    N3A H3A . 0.884(14) ?
    O41A C4A . 1.2299(18) ?
    C4A C5A . 1.436(2) ?
    C4A H4A . 0.9500 ?
    C5A C6A . 1.356(2) ?
    C5A C51A . 1.497(2) ?
    C51A H51A . 0.9800 ?
    C51A H52A . 0.9800 ?
    C51A H53A . 0.9800 ?
    C51A H54A . 0.9800 ?
    C51A H55A . 0.9800 ?
    C51A H56A . 0.9800 ?
    C6A O61A . 1.144(8) ?
    C6A H6A . 0.9500 ?
    N1B C2B 2_655 1.3473(17) ?
    N1B C2B . 1.3503(17) ?
    C2B N21B . 1.3373(17) ?
    C2B N1B 3_665 1.3473(17) ?
    N21B H21B . 0.873(15) ?
    N21B H22B . 0.913(15) ?
    N1C C2C 3_565 1.3455(17) ?
    N1C C2C . 1.3480(17) ?
    C2C N21C . 1.3427(17) ?
    C2C N1C 2_665 1.3455(17) ?
    N21C H21C . 0.873(15) ?
    N21C H22C . 0.898(15) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2A N1A C6A . . 122.70(12) ?
    C2A N1A H1A . . 119.0(12) ?
    C6A N1A H1A . . 118.2(12) ?
    N1A C2A N3A . . 115.99(12) ?
    N1A C2A S21A . . 122.18(10) ?
    N3A C2A S21A . . 121.81(11) ?
    C2A N3A C4A . . 124.98(12) ?
    C2A N3A H3A . . 116.6(12) ?
    C4A N3A H3A . . 118.5(12) ?
    O41A C4A N3A . . 120.23(13) ?
    O41A C4A C5A . . 123.37(13) ?
    N3A C4A C5A . . 116.39(12) ?
    N3A C4A H4A . . 121.8 ?
    C5A C4A H4A . . 121.8 ?
    C6A C5A C4A . . 117.32(13) ?
    C6A C5A C51A . . 122.88(13) ?
    C4A C5A C51A . . 119.77(13) ?
    C5A C51A H51A . . 109.5 ?
    C5A C51A H52A . . 109.5 ?
    H51A C51A H52A . . 109.5 ?
    C5A C51A H53A . . 109.5 ?
    H51A C51A H53A . . 109.5 ?
    H52A C51A H53A . . 109.5 ?
    C5A C51A H54A . . 109.5 ?
    C5A C51A H55A . . 109.5 ?
    H54A C51A H55A . . 109.5 ?
    C5A C51A H56A . . 109.5 ?
    H54A C51A H56A . . 109.5 ?
    H55A C51A H56A . . 109.5 ?
    O61A C6A C5A . . 120.0(5) ?
    O61A C6A N1A . . 117.6(5) ?
    C5A C6A N1A . . 122.00(13) ?
    C5A C6A H6A . . 119.0 ?
    N1A C6A H6A . . 119.0 ?
    C2B N1B C2B 2_655 . 113.99(12) ?
    N21B C2B N1B . 3_665 116.96(12) ?
    N21B C2B N1B . . 117.02(12) ?
    N1B C2B N1B 3_665 . 126.01(12) ?
    C2B N21B H21B . . 118.4(13) ?
    C2B N21B H22B . . 117.8(13) ?
    H21B N21B H22B . . 123.4(18) ?
    C2C N1C C2C 3_565 . 114.42(12) ?
    N21C C2C N1C . 2_665 117.48(12) ?
    N21C C2C N1C . . 116.96(12) ?
    N1C C2C N1C 2_665 . 125.56(12) ?
    C2C N21C H21C . . 117.6(12) ?
    C2C N21C H22C . . 116.5(12) ?
    H21C N21C H22C . . 116.9(17) ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C6A N1A C2A N3A . . . . -2.7(2) ?
    C6A N1A C2A S21A . . . . 178.52(11) ?
    N1A C2A N3A C4A . . . . -4.1(2) ?
    S21A C2A N3A C4A . . . . 174.65(11) ?
    C2A N3A C4A O41A . . . . -169.51(14) ?
    C2A N3A C4A C5A . . . . 9.1(2) ?
    O41A C4A C5A C6A . . . . 171.39(14) ?
    N3A C4A C5A C6A . . . . -7.16(19) ?
    O41A C4A C5A C51A . . . . -6.6(2) ?
    N3A C4A C5A C51A . . . . 174.82(13) ?
    C4A C5A C6A O61A . . . . -170.8(6) ?
    C51A C5A C6A O61A . . . . 7.2(7) ?
    C4A C5A C6A N1A . . . . 1.2(2) ?
    C51A C5A C6A N1A . . . . 179.11(14) ?
    C2A N1A C6A O61A . . . . 176.2(6) ?
    C2A N1A C6A C5A . . . . 4.1(2) ?
    C2B N1B C2B N21B 2_655 . . . -179.01(9) ?
    C2B N1B C2B N1B 2_655 . . 3_665 0.4(3) ?
    C2C N1C C2C N21C 3_565 . . . 178.17(8) ?
    C2C N1C C2C N1C 3_565 . . 2_665 -2.0(3) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N1A H1A N1C . 0.878(14) 2.046(15) 2.9173(16) 172.0(17)
    N3A H3A N1B . 0.884(14) 2.221(15) 3.0861(16) 166.0(17)
    C4A H4A O61A 11 0.95 2.31 3.093(8) 139.7
    C6A H6A O41A 12 0.95 2.30 3.2278(18) 166.5
    N21B H21B O41A 3_665 0.873(15) 2.085(16) 2.9184(17) 159.4(18)
    N21B H22B S21A . 0.913(15) 2.456(15) 3.3640(13) 172.9(17)
    N21C H21C S21A 15 0.873(15) 2.715(16) 3.5085(13) 151.8(16)
    N21C H21C O61A 2_665 0.873(15) 2.39(2) 2.960(9) 123.6(15)
    N21C H22C S21A . 0.898(15) 2.497(15) 3.3875(13) 171.5(16)
data_New_Global_Publ_Block
_journal_date_recd_electronic     2017-10-18
_journal_date_accepted     2017-11-29
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2018
_journal_volume     74
_journal_issue      1
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     FA
_journal_paper_doi     10.1107/S2053229617017181
_journal_coeditor_code     EG3230
_publ_contact_author_name     'Wilhelm Maximilian Hützler'
_publ_contact_author_address
;
Institut für Organische Chemie und Chemische Biologie
Goethe-Universität Frankfurt
Max-von-Laue-Strasse 7
60438 Frankfurt am Main
Germany
;
_publ_contact_author_email     huetzler@chemie.uni-frankfurt.de
_publ_contact_author_fax     '+49 69 798 29239'
_publ_contact_author_phone     '+49 69 798 29232'
_publ_section_title
;
Sulfur as hydrogen-bond acceptor in cocrystals of 2-thio-modified thymine
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Hützler, Wilhelm Maximilian' .
;
Institut für Organische Chemie und Chemische Biologie
Goethe-Universität Frankfurt
Max-von-Laue-Strasse 7
60438 Frankfurt am Main
Germany
;
    'Bolte, Michael' .
;
Institut für Anorganische und Analytische Chemie
Goethe-Universität Frankfurt
Max-von-Laue-Strasse 7
60438 Frankfurt am Main
Germany
;
_publ_section_synopsis
;
Six cocrystal structures of 5-methyl-2-thiouracil are presented whereby the
mixed ADA--DAD N---H...S/N---H...N/N---H...O synthon was formed
successfully with the coformers 2,4-diaminopyrimidine,
2,4-diamino-6-phenyl-1,3,5-triazine and melamine, respectively. In addition,
one cocrystal with 2,4-diaminopyrimidine containing an R₂²(8)
N---H...O/N---H...N interaction and two isomorphous solvated cocrystals with
6-amino-3H-isocytosine containing an R₂²(8)
N---H...S/N---H...O interaction are shown.
;
