# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

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

data_HB-UC-2_in_P-1
_database_code_depnum_ccdc_archive 'CCDC 1438291'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C19 H19 N5 O4 S'
_chemical_formula_moiety         'C19 H19 N5 O4 S'
_chemical_formula_weight         413.45
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   5.3517(10)
_cell_length_b                   12.832(3)
_cell_length_c                   13.987(3)
_cell_angle_alpha                84.942(6)
_cell_angle_beta                 89.208(6)
_cell_angle_gamma                84.987(6)
_cell_volume                     953.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7782
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.98
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       Chip
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             432.00
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_T_max  0.940

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku SCX mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.849
_diffrn_reflns_number            9611
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4330
_reflns_number_gt                2872
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1382
_refine_ls_wR_factor_ref         0.4083
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         4330
_refine_ls_number_parameters     270
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1271P)²+11.5494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.610
_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
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.4978(4) -0.09849(16) 0.86057(14) 0.0381(6) Uani 1.0 2 d . . .
O1 O 0.1549(12) 0.3636(5) 0.2535(5) 0.0500(15) Uani 1.0 2 d . . .
O2 O 0.1101(13) 0.2235(6) 0.3558(5) 0.0569(17) Uani 1.0 2 d . . .
O3 O 0.7201(10) -0.0788(5) 0.9106(5) 0.0475(15) Uani 1.0 2 d . . .
O4 O 0.4738(12) -0.2031(5) 0.8376(5) 0.0476(15) Uani 1.0 2 d . . .
N1 N 0.7273(13) 0.4598(6) 0.4169(5) 0.0455(17) Uani 1.0 2 d . . .
N2 N 0.6871(14) 0.3100(6) 0.5283(5) 0.0459(17) Uani 1.0 2 d . . .
N3 N 0.3905(16) 0.1936(7) 0.5096(6) 0.052(2) Uani 1.0 2 d . . .
N4 N 0.4698(15) 0.4996(7) 0.2873(6) 0.0515(19) Uani 1.0 2 d . . .
N5 N 0.2667(13) -0.0674(7) 0.9297(6) 0.0509(19) Uani 1.0 2 d . . .
C1 C 0.5826(18) 0.5855(7) 0.2390(7) 0.048(2) Uani 1.0 2 d . . .
C2 C 0.781(2) 0.6324(8) 0.2733(8) 0.067(3) Uani 1.0 2 d . . .
C3 C 0.875(3) 0.7141(9) 0.2171(9) 0.077(4) Uani 1.0 2 d . . .
C4 C 0.786(3) 0.7492(9) 0.1281(8) 0.068(3) Uani 1.0 2 d . . .
C5 C 0.584(3) 0.7033(10) 0.0960(9) 0.078(4) Uani 1.0 2 d . . .
C6 C 0.485(2) 0.6222(9) 0.1507(8) 0.067(3) Uani 1.0 2 d . . .
C7 C 0.5342(16) 0.4340(7) 0.3650(6) 0.0415(18) Uani 1.0 2 d . . .
C8 C 0.4125(15) 0.3413(7) 0.3899(6) 0.0386(17) Uani 1.0 2 d . . .
C9 C 0.4976(16) 0.2820(7) 0.4759(6) 0.0430(19) Uani 1.0 2 d . . .
C10 C 0.7874(17) 0.3968(8) 0.4939(7) 0.053(3) Uani 1.0 2 d . . .
C11 C 0.2134(16) 0.3035(7) 0.3339(6) 0.0442(19) Uani 1.0 2 d . . .
C12 C -0.0276(19) 0.3265(8) 0.1917(7) 0.057(3) Uani 1.0 2 d . . .
C13 C -0.032(3) 0.3962(10) 0.1005(9) 0.077(4) Uani 1.0 2 d . . .
C14 C 0.4348(16) 0.1263(7) 0.5925(6) 0.0435(19) Uani 1.0 2 d . . .
C15 C 0.293(2) 0.0404(8) 0.6040(7) 0.061(3) Uani 1.0 2 d . . .
C16 C 0.3083(19) -0.0279(8) 0.6846(7) 0.057(3) Uani 1.0 2 d . . .
C17 C 0.4806(14) -0.0134(7) 0.7550(6) 0.0383(17) Uani 1.0 2 d . . .
C18 C 0.628(2) 0.0683(9) 0.7432(8) 0.067(3) Uani 1.0 2 d . . .
C19 C 0.606(2) 0.1389(9) 0.6631(8) 0.067(4) Uani 1.0 2 d . . .
H5A H 0.1588 -0.1118 0.9456 0.0610 Uiso 1.0 2 calc R . .
H5B H 0.2507 -0.0062 0.9510 0.0610 Uiso 1.0 2 calc R . .
H2 H 0.8500 0.6096 0.3329 0.0806 Uiso 1.0 2 calc R . .
H3 H 1.0055 0.7470 0.2412 0.0929 Uiso 1.0 2 calc R . .
H4 H 0.8589 0.8021 0.0907 0.0810 Uiso 1.0 2 calc R . .
H5 H 0.5134 0.7272 0.0369 0.0939 Uiso 1.0 2 calc R . .
H6 H 0.3487 0.5917 0.1276 0.0804 Uiso 1.0 2 calc R . .
H10 H 0.9191 0.4159 0.5294 0.0637 Uiso 1.0 2 calc R . .
H12A H -0.1920 0.3300 0.2219 0.0680 Uiso 1.0 2 calc R . .
H12B H 0.0202 0.2543 0.1791 0.0680 Uiso 1.0 2 calc R . .
H13A H 0.1313 0.3917 0.0712 0.0925 Uiso 1.0 2 calc R . .
H13B H -0.0786 0.4674 0.1140 0.0925 Uiso 1.0 2 calc R . .
H13C H -0.1520 0.3744 0.0576 0.0925 Uiso 1.0 2 calc R . .
H15 H 0.1840 0.0291 0.5554 0.0734 Uiso 1.0 2 calc R . .
H16 H 0.2060 -0.0831 0.6924 0.0679 Uiso 1.0 2 calc R . .
H18 H 0.7441 0.0765 0.7901 0.0804 Uiso 1.0 2 calc R . .
H19 H 0.7064 0.1948 0.6564 0.0809 Uiso 1.0 2 calc R . .
H3B H 0.29(3) 0.185(10) 0.477(9) 0.08(4) Uiso 1.0 2 d . . .
H4A H 0.374(18) 0.475(8) 0.247(7) 0.05(3) Uiso 1.0 2 d . . .



#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O3 1.441(6) yes . .
S1 O4 1.425(7) yes . .
S1 N5 1.604(8) yes . .
S1 C17 1.756(8) yes . .
O1 C11 1.332(10) yes . .
O1 C12 1.451(13) yes . .
O2 C11 1.222(11) yes . .
N1 C7 1.352(12) yes . .
N1 C10 1.314(11) yes . .
N2 C9 1.351(12) yes . .
N2 C10 1.328(13) yes . .
N3 C9 1.360(13) yes . .
N3 C14 1.393(11) yes . .
N4 C1 1.417(12) yes . .
N4 C7 1.344(11) yes . .
C1 C2 1.377(15) yes . .
C1 C6 1.376(14) yes . .
C2 C3 1.380(16) yes . .
C3 C4 1.363(16) yes . .
C4 C5 1.375(18) yes . .
C5 C6 1.376(17) yes . .
C7 C8 1.419(12) yes . .
C8 C9 1.424(11) yes . .
C8 C11 1.471(13) yes . .
C12 C13 1.491(15) yes . .
C14 C15 1.390(14) yes . .
C14 C19 1.387(14) yes . .
C15 C16 1.365(13) yes . .
C16 C17 1.394(13) yes . .
C17 C18 1.362(14) yes . .
C18 C19 1.377(15) yes . .
N3 H3B 0.72(13) no . .
N4 H4A 0.86(10) no . .
N5 H5A 0.860 no . .
N5 H5B 0.860 no . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C10 H10 0.930 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13A 0.960 no . .
C13 H13B 0.960 no . .
C13 H13C 0.960 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O3 S1 O4 117.7(4) yes . . .
O3 S1 N5 105.8(4) yes . . .
O3 S1 C17 107.2(4) yes . . .
O4 S1 N5 107.0(4) yes . . .
O4 S1 C17 109.5(4) yes . . .
N5 S1 C17 109.4(4) yes . . .
C11 O1 C12 116.6(7) yes . . .
C7 N1 C10 116.1(8) yes . . .
C9 N2 C10 115.2(7) yes . . .
C9 N3 C14 131.3(9) yes . . .
C1 N4 C7 133.2(9) yes . . .
N4 C1 C2 125.0(9) yes . . .
N4 C1 C6 116.1(9) yes . . .
C2 C1 C6 118.9(9) yes . . .
C1 C2 C3 118.5(10) yes . . .
C2 C3 C4 123.5(12) yes . . .
C3 C4 C5 117.2(11) yes . . .
C4 C5 C6 120.6(11) yes . . .
C1 C6 C5 121.2(11) yes . . .
N1 C7 N4 116.0(8) yes . . .
N1 C7 C8 121.6(7) yes . . .
N4 C7 C8 122.3(8) yes . . .
C7 C8 C9 115.4(8) yes . . .
C7 C8 C11 125.3(7) yes . . .
C9 C8 C11 119.4(8) yes . . .
N2 C9 N3 116.5(8) yes . . .
N2 C9 C8 122.2(8) yes . . .
N3 C9 C8 121.3(8) yes . . .
N1 C10 N2 129.3(9) yes . . .
O1 C11 O2 121.2(8) yes . . .
O1 C11 C8 114.0(8) yes . . .
O2 C11 C8 124.9(8) yes . . .
O1 C12 C13 106.9(9) yes . . .
N3 C14 C15 116.3(8) yes . . .
N3 C14 C19 125.3(9) yes . . .
C15 C14 C19 118.4(8) yes . . .
C14 C15 C16 121.9(10) yes . . .
C15 C16 C17 118.7(10) yes . . .
S1 C17 C16 119.3(7) yes . . .
S1 C17 C18 120.5(7) yes . . .
C16 C17 C18 120.1(8) yes . . .
C17 C18 C19 121.1(10) yes . . .
C14 C19 C18 119.7(10) yes . . .
C9 N3 H3B 109(10) no . . .
C14 N3 H3B 120(10) no . . .
C1 N4 H4A 108(6) no . . .
C7 N4 H4A 115(6) no . . .
S1 N5 H5A 120.004 no . . .
S1 N5 H5B 119.996 no . . .
H5A N5 H5B 120.000 no . . .
C1 C2 H2 120.766 no . . .
C3 C2 H2 120.754 no . . .
C2 C3 H3 118.266 no . . .
C4 C3 H3 118.260 no . . .
C3 C4 H4 121.376 no . . .
C5 C4 H4 121.375 no . . .
C4 C5 H5 119.703 no . . .
C6 C5 H5 119.701 no . . .
C1 C6 H6 119.381 no . . .
C5 C6 H6 119.386 no . . .
N1 C10 H10 115.329 no . . .
N2 C10 H10 115.339 no . . .
O1 C12 H12A 110.344 no . . .
O1 C12 H12B 110.341 no . . .
C13 C12 H12A 110.343 no . . .
C13 C12 H12B 110.350 no . . .
H12A C12 H12B 108.580 no . . .
C12 C13 H13A 109.474 no . . .
C12 C13 H13B 109.472 no . . .
C12 C13 H13C 109.476 no . . .
H13A C13 H13B 109.467 no . . .
H13A C13 H13C 109.468 no . . .
H13B C13 H13C 109.469 no . . .
C14 C15 H15 119.062 no . . .
C16 C15 H15 119.064 no . . .
C15 C16 H16 120.665 no . . .
C17 C16 H16 120.660 no . . .
C17 C18 H18 119.448 no . . .
C19 C18 H18 119.455 no . . .
C14 C19 H19 120.140 no . . .
C18 C19 H19 120.140 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O3 S1 C17 C16 168.9(5) no . . . .
O3 S1 C17 C18 -13.4(7) no . . . .
O4 S1 C17 C16 40.2(7) no . . . .
O4 S1 C17 C18 -142.2(6) no . . . .
N5 S1 C17 C16 -76.9(7) no . . . .
N5 S1 C17 C18 100.8(6) no . . . .
C11 O1 C12 C13 -171.1(7) no . . . .
C12 O1 C11 O2 -2.9(12) no . . . .
C12 O1 C11 C8 175.7(7) no . . . .
C7 N1 C10 N2 0.7(14) no . . . .
C10 N1 C7 N4 178.7(7) no . . . .
C10 N1 C7 C8 -3.1(12) no . . . .
C9 N2 C10 N1 0.7(14) no . . . .
C10 N2 C9 N3 -179.7(7) no . . . .
C10 N2 C9 C8 0.2(12) no . . . .
C9 N3 C14 C15 -178.6(8) no . . . .
C9 N3 C14 C19 1.7(15) no . . . .
C14 N3 C9 N2 2.7(14) no . . . .
C14 N3 C9 C8 -177.2(8) no . . . .
C1 N4 C7 N1 9.9(14) no . . . .
C1 N4 C7 C8 -168.3(8) no . . . .
C7 N4 C1 C2 -10.8(16) no . . . .
C7 N4 C1 C6 168.4(9) no . . . .
N4 C1 C2 C3 178.6(8) no . . . .
N4 C1 C6 C5 -178.1(8) no . . . .
C2 C1 C6 C5 1.1(15) no . . . .
C6 C1 C2 C3 -0.5(14) no . . . .
C1 C2 C3 C4 -1.8(17) no . . . .
C2 C3 C4 C5 3.4(17) no . . . .
C3 C4 C5 C6 -2.7(17) no . . . .
C4 C5 C6 C1 0.6(18) no . . . .
N1 C7 C8 C9 3.8(11) no . . . .
N1 C7 C8 C11 -175.5(7) no . . . .
N4 C7 C8 C9 -178.1(7) no . . . .
N4 C7 C8 C11 2.6(13) no . . . .
C7 C8 C9 N2 -2.2(11) no . . . .
C7 C8 C9 N3 177.6(7) no . . . .
C7 C8 C11 O1 1.2(12) no . . . .
C7 C8 C11 O2 179.8(8) no . . . .
C9 C8 C11 O1 -178.0(7) no . . . .
C9 C8 C11 O2 0.6(13) no . . . .
C11 C8 C9 N2 177.1(7) no . . . .
C11 C8 C9 N3 -3.0(12) no . . . .
N3 C14 C15 C16 -176.2(8) no . . . .
N3 C14 C19 C18 178.1(8) no . . . .
C15 C14 C19 C18 -1.5(14) no . . . .
C19 C14 C15 C16 3.5(14) no . . . .
C14 C15 C16 C17 -3.1(14) no . . . .
C15 C16 C17 S1 178.4(8) no . . . .
C15 C16 C17 C18 0.7(13) no . . . .
S1 C17 C18 C19 -176.4(6) no . . . .
C16 C17 C18 C19 1.2(14) no . . . .
C17 C18 C19 C14 -0.8(15) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 N4 2.606(11) no . .
O1 C7 2.833(11) no . .
O2 N3 2.622(11) no . .
O2 C9 2.877(11) no . .
O2 C12 2.627(12) no . .
O3 C18 2.895(12) no . .
O4 C16 3.046(11) no . .
N1 C1 2.919(11) no . .
N1 C2 2.887(13) no . .
N1 C9 2.743(12) no . .
N2 C7 2.757(10) no . .
N2 C14 2.888(12) no . .
N2 C19 2.825(13) no . .
N3 C10 3.495(14) no . .
N3 C11 2.854(12) no . .
N4 C10 3.471(12) no . .
N4 C11 2.988(12) no . .
N5 C16 3.429(12) no . .
C1 C4 2.790(14) no . .
C2 C5 2.755(16) no . .
C2 C7 3.136(14) no . .
C3 C6 2.700(18) no . .
C8 C10 2.676(13) no . .
C9 C19 3.094(13) no . .
C14 C17 2.768(11) no . .
C15 C18 2.732(15) no . .
C16 C19 2.772(16) no . .
O1 O4 3.081(9) no . 2_656
O1 N1 3.441(10) no . 1_455
O2 O4 3.493(9) no . 2_656
O2 N2 3.473(10) no . 1_455
O2 C10 3.414(12) no . 1_455
O2 C16 3.591(13) no . 2_556
O3 N5 2.959(9) no . 1_655
O3 N5 3.046(11) no . 2_657
O4 O1 3.081(9) no . 2_656
O4 O2 3.493(9) no . 2_656
O4 C11 3.205(11) no . 2_656
O4 C12 3.030(13) no . 2_556
O4 C12 3.274(12) no . 2_656
N1 O1 3.441(10) no . 1_655
N1 N1 3.495(10) no . 2_666
N1 C10 3.457(12) no . 2_666
N1 C11 3.399(11) no . 1_655
N2 O2 3.473(10) no . 1_655
N5 O3 2.959(9) no . 1_455
N5 O3 3.046(11) no . 2_657
C3 C6 3.513(17) no . 1_655
C3 C19 3.546(16) no . 2_666
C6 C3 3.513(17) no . 1_455
C7 C10 3.403(13) no . 2_666
C10 O2 3.414(12) no . 1_655
C10 N1 3.457(12) no . 2_666
C10 C7 3.403(13) no . 2_666
C10 C11 3.390(13) no . 1_655
C11 O4 3.205(11) no . 2_656
C11 N1 3.399(11) no . 1_455
C11 C10 3.390(13) no . 1_455
C12 O4 3.030(13) no . 2_556
C12 O4 3.274(12) no . 2_656
C16 O2 3.591(13) no . 2_556
C19 C3 3.546(16) no . 2_666
S1 H16 2.8246 no . .
S1 H18 2.8011 no . .
O1 H6 3.5090 no . .
O1 H13A 2.5471 no . .
O1 H13B 2.5417 no . .
O1 H13C 3.2005 no . .
O1 H4A 1.92(10) no . .
O2 H12A 2.6896 no . .
O2 H12B 2.5134 no . .
O2 H15 3.5781 no . .
O2 H3B 1.97(12) no . .
O3 H5A 3.0966 no . .
O3 H5B 2.6724 no . .
O3 H18 2.5060 no . .
O4 H5A 2.5283 no . .
O4 H5B 3.2325 no . .
O4 H16 2.7745 no . .
N1 H2 2.3039 no . .
N1 H4A 3.04(10) no . .
N2 H19 2.2180 no . .
N2 H3B 2.90(13) no . .
N3 H15 2.4969 no . .
N3 H19 2.6796 no . .
N4 H2 2.6895 no . .
N4 H6 2.5003 no . .
N5 H16 3.3659 no . .
C1 H3 3.2023 no . .
C1 H5 3.2319 no . .
C2 H4 3.2533 no . .
C2 H6 3.2100 no . .
C2 H4A 3.14(10) no . .
C3 H5 3.1822 no . .
C4 H2 3.2475 no . .
C4 H6 3.2231 no . .
C5 H3 3.1753 no . .
C6 H2 3.2181 no . .
C6 H4 3.2348 no . .
C6 H4A 2.33(10) no . .
C7 H2 2.9325 no . .
C7 H10 3.0891 no . .
C8 H3B 2.40(12) no . .
C8 H4A 2.52(9) no . .
C9 H10 3.0905 no . .
C9 H19 2.8701 no . .
C10 H2 3.4190 no . .
C10 H19 3.3474 no . .
C11 H12A 2.6740 no . .
C11 H12B 2.5635 no . .
C11 H3B 2.43(12) no . .
C11 H4A 2.63(10) no . .
C12 H4A 3.14(10) no . .
C13 H6 3.4168 no . .
C13 H4A 3.29(10) no . .
C14 H16 3.2459 no . .
C14 H18 3.2277 no . .
C15 H19 3.2302 no . .
C15 H3B 2.44(12) no . .
C16 H18 3.2256 no . .
C17 H5A 3.3653 no . .
C17 H5B 2.9944 no . .
C17 H15 3.2123 no . .
C17 H19 3.2204 no . .
C18 H16 3.2284 no . .
C19 H15 3.2231 no . .
C19 H3B 3.10(12) no . .
H5A H16 3.5362 no . .
H2 H3 2.2964 no . .
H2 H10 3.5406 no . .
H2 H4A 3.4815 no . .
H3 H4 2.2880 no . .
H4 H5 2.3204 no . .
H5 H6 2.2933 no . .
H6 H13A 3.0773 no . .
H6 H13B 2.9177 no . .
H6 H4A 2.1367 no . .
H10 H19 3.4805 no . .
H12A H13A 2.8122 no . .
H12A H13B 2.3341 no . .
H12A H13C 2.3302 no . .
H12B H13A 2.3303 no . .
H12B H13B 2.8122 no . .
H12B H13C 2.3341 no . .
H13A H4A 3.1124 no . .
H13B H4A 3.0875 no . .
H15 H16 2.2912 no . .
H15 H3B 2.3009 no . .
H18 H19 2.3012 no . .
H19 H3B 3.3882 no . .
S1 H5B 3.4065 no . 2_657
S1 H5 3.1762 no . 1_546
S1 H12B 3.1961 no . 2_656
O1 H12A 3.5109 no . 1_655
O2 H16 2.7087 no . 2_556
O3 H5A 2.3981 no . 1_655
O3 H5A 3.4107 no . 2_657
O3 H5B 3.1384 no . 1_655
O3 H5B 2.3187 no . 2_657
O3 H4 2.8997 no . 1_546
O3 H5 3.1918 no . 1_546
O3 H12B 2.9118 no . 2_656
O4 H5 2.8554 no . 1_546
O4 H12A 2.5140 no . 2_556
O4 H12B 2.7972 no . 2_556
O4 H12B 2.7416 no . 2_656
O4 H13A 3.2530 no . 2_656
O4 H13C 3.1573 no . 2_556
N1 H10 2.7327 no . 2_766
N1 H12A 3.3232 no . 1_655
N2 H2 3.5748 no . 2_666
N2 H2 3.4501 no . 2_766
N2 H3B 3.58(12) no . 1_655
N4 H2 3.5611 no . 1_455
N4 H10 3.4677 no . 2_666
N4 H12A 2.9099 no . 1_655
N4 H13B 3.4254 no . 1_655
N5 H5B 3.3224 no . 2_557
N5 H5B 3.3420 no . 2_657
N5 H4 3.5322 no . 1_446
N5 H4 3.3994 no . 2_666
N5 H5 3.1119 no . 1_546
N5 H12B 3.4325 no . 2_556
C1 H3 3.5676 no . 1_455
C1 H12A 3.4200 no . 1_655
C1 H13B 2.9225 no . 1_655
C1 H19 3.5193 no . 2_666
C2 H10 3.1974 no . 2_766
C2 H13B 3.2437 no . 1_655
C2 H19 3.4623 no . 2_666
C3 H6 3.1678 no . 1_655
C3 H13B 3.5813 no . 1_655
C3 H18 3.5055 no . 2_766
C3 H19 3.2328 no . 2_766
C4 H5B 3.3745 no . 2_666
C4 H6 3.4782 no . 1_655
C4 H13A 3.4571 no . 2_665
C5 H13A 3.0594 no . 2_665
C5 H13B 3.3786 no . 1_655
C5 H13C 3.4448 no . 2_565
C6 H3 3.2080 no . 1_455
C6 H13B 3.0022 no . 1_655
C6 H13C 3.4298 no . 2_565
C7 H10 3.3712 no . 2_666
C7 H12A 2.8251 no . 1_655
C8 H10 3.3829 no . 1_455
C8 H12A 3.1448 no . 1_655
C9 H2 3.5521 no . 2_666
C9 H10 3.5114 no . 1_455
C10 H2 3.1158 no . 2_766
C10 H10 2.9759 no . 2_766
C11 H10 3.4955 no . 1_455
C11 H12A 3.5570 no . 1_655
C12 H16 3.5894 no . 2_556
C13 H13A 3.4765 no . 2_565
C13 H13B 3.4083 no . 2_565
C14 H15 3.5086 no . 2_656
C16 H18 3.5509 no . 1_455
C18 H3 3.2306 no . 2_766
C19 H3 3.0337 no . 2_766
H5A O3 2.3981 no . 1_455
H5A O3 3.4107 no . 2_657
H5A H5B 2.9852 no . 2_557
H5A H4 2.7823 no . 1_446
H5A H5 2.9006 no . 1_546
H5A H12B 2.8666 no . 2_556
H5A H13C 3.3766 no . 2_556
H5B S1 3.4065 no . 2_657
H5B O3 3.1384 no . 1_455
H5B O3 2.3187 no . 2_657
H5B N5 3.3224 no . 2_557
H5B N5 3.3420 no . 2_657
H5B C4 3.3745 no . 2_666
H5B H5A 2.9852 no . 2_557
H5B H5B 2.9953 no . 2_557
H5B H5B 3.0395 no . 2_657
H5B H4 2.6494 no . 2_666
H5B H18 3.5762 no . 1_455
H2 N2 3.5748 no . 2_666
H2 N2 3.4501 no . 2_766
H2 N4 3.5611 no . 1_655
H2 C9 3.5521 no . 2_666
H2 C10 3.1158 no . 2_766
H2 H10 2.2858 no . 2_766
H2 H4A 3.4181 no . 1_655
H3 C1 3.5676 no . 1_655
H3 C6 3.2080 no . 1_655
H3 C18 3.2306 no . 2_766
H3 C19 3.0337 no . 2_766
H3 H6 3.1165 no . 1_655
H3 H18 2.7299 no . 2_766
H3 H19 2.3311 no . 2_766
H4 O3 2.8997 no . 1_564
H4 N5 3.5322 no . 1_664
H4 N5 3.3994 no . 2_666
H4 H5A 2.7823 no . 1_664
H4 H5B 2.6494 no . 2_666
H4 H13A 3.5034 no . 2_665
H4 H13C 3.4646 no . 2_665
H4 H18 3.2947 no . 2_766
H5 S1 3.1762 no . 1_564
H5 O3 3.1918 no . 1_564
H5 O4 2.8554 no . 1_564
H5 N5 3.1119 no . 1_564
H5 H5A 2.9006 no . 1_564
H5 H13A 2.8366 no . 2_665
H5 H13C 2.8287 no . 2_565
H6 C3 3.1678 no . 1_455
H6 C4 3.4782 no . 1_455
H6 H3 3.1165 no . 1_455
H6 H13B 3.3403 no . 1_655
H6 H13C 2.7929 no . 2_565
H10 N1 2.7327 no . 2_766
H10 N4 3.4677 no . 2_666
H10 C2 3.1974 no . 2_766
H10 C7 3.3712 no . 2_666
H10 C8 3.3829 no . 1_655
H10 C9 3.5114 no . 1_655
H10 C10 2.9759 no . 2_766
H10 C11 3.4955 no . 1_655
H10 H2 2.2858 no . 2_766
H10 H10 2.4664 no . 2_766
H10 H3B 3.5518 no . 1_655
H12A O1 3.5109 no . 1_455
H12A O4 2.5140 no . 2_556
H12A N1 3.3232 no . 1_455
H12A N4 2.9099 no . 1_455
H12A C1 3.4200 no . 1_455
H12A C7 2.8251 no . 1_455
H12A C8 3.1448 no . 1_455
H12A C11 3.5570 no . 1_455
H12A H16 3.2940 no . 2_556
H12A H4A 2.8892 no . 1_455
H12B S1 3.1961 no . 2_656
H12B O3 2.9118 no . 2_656
H12B O4 2.7972 no . 2_556
H12B O4 2.7416 no . 2_656
H12B N5 3.4325 no . 2_556
H12B H5A 2.8666 no . 2_556
H12B H16 3.0382 no . 2_556
H13A O4 3.2530 no . 2_656
H13A C4 3.4571 no . 2_665
H13A C5 3.0594 no . 2_665
H13A C13 3.4765 no . 2_565
H13A H4 3.5034 no . 2_665
H13A H5 2.8366 no . 2_665
H13A H13A 3.4766 no . 2_565
H13A H13B 3.0266 no . 2_565
H13A H13C 3.3713 no . 2_565
H13B N4 3.4254 no . 1_455
H13B C1 2.9225 no . 1_455
H13B C2 3.2437 no . 1_455
H13B C3 3.5813 no . 1_455
H13B C5 3.3786 no . 1_455
H13B C6 3.0022 no . 1_455
H13B C13 3.4083 no . 2_565
H13B H6 3.3403 no . 1_455
H13B H13A 3.0266 no . 2_565
H13B H13B 3.3390 no . 2_565
H13B H13C 3.3010 no . 2_565
H13B H4A 3.4497 no . 1_455
H13C O4 3.1573 no . 2_556
H13C C5 3.4448 no . 2_565
H13C C6 3.4298 no . 2_565
H13C H5A 3.3766 no . 2_556
H13C H4 3.4646 no . 2_665
H13C H5 2.8287 no . 2_565
H13C H6 2.7929 no . 2_565
H13C H13A 3.3713 no . 2_565
H13C H13B 3.3010 no . 2_565
H15 C14 3.5086 no . 2_656
H15 H15 2.7168 no . 2_556
H15 H19 3.5400 no . 1_455
H16 O2 2.7087 no . 2_556
H16 C12 3.5894 no . 2_556
H16 H12A 3.2940 no . 2_556
H16 H12B 3.0382 no . 2_556
H16 H18 3.4188 no . 1_455
H18 C3 3.5055 no . 2_766
H18 C16 3.5509 no . 1_655
H18 H5B 3.5762 no . 1_655
H18 H3 2.7299 no . 2_766
H18 H4 3.2947 no . 2_766
H18 H16 3.4188 no . 1_655
H19 C1 3.5193 no . 2_666
H19 C2 3.4623 no . 2_666
H19 C3 3.2328 no . 2_766
H19 H3 2.3311 no . 2_766
H19 H15 3.5400 no . 1_655
H3B N2 3.58(12) no . 1_455
H3B H10 3.5518 no . 1_455
H4A H2 3.4181 no . 1_455
H4A H12A 2.8892 no . 1_655
H4A H13B 3.4497 no . 1_655

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H3B O2 . . . 2.622(11) 0.724 1.97(13) 149(13) no
N4 H4A O1 . . . 2.606(11) 0.864 1.92(10) 135(8) no
N5 H5A S1 . . . 1.604(8) 0.860 2.166 39.9 no
N5 H5A O3 . . 1_455 2.959(9) 0.860 2.398 123.3 no
N5 H5B S1 . . . 1.604(8) 0.860 2.166 39.9 no
N5 H5B O3 . . 2_657 3.046(11) 0.860 2.319 142.5 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        HB-UC-2
