# Electronic Supplementary Material (ESI) for ChemComm.
# 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_ECI5017
_database_code_depnum_ccdc_archive 'CCDC 1440493'
_audit_update_record             
;
2015-12-04 deposited with the CCDC.
2016-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
' [(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl acetate'
_chemical_name_common            ECI5017
_chemical_melting_point          ?
_chemical_formula_moiety         C12H17N3O4S?CHCl3
_chemical_formula_sum            'C13 H18 Cl3 N3 O4 S'
_chemical_formula_weight         418.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   4.9957(3)
_cell_length_b                   17.7935(9)
_cell_length_c                   20.4746(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1820.01(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      66.5

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.008
_exptl_absorpt_coefficient_mu    5.847
_shelx_estimated_absorpt_T_min   0.540
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6828
_exptl_absorpt_correction_T_max  0.8146
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS microfocus tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CCD area detector  
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15691
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.291
_diffrn_reflns_theta_max         66.608
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             3129
_reflns_number_gt                2776
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.668
_reflns_Friedel_fraction_max     0.961
_reflns_Friedel_fraction_full    0.965

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2015.5.2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT 8.34C (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT 8.34C (Bruker-AXS, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. All non-H atoms, including 
 the disorder fragments were located in difference-Fourier maps, and then 
 refined anisotropically. 

 The restraints on bond lengths and constraints of the atomic displacement 
 parameters on each pair of disorder fragments (SADI and EADP instructions 
 of SHELXL-2014) have been applied for the disorder refinement.
;

# start Validation Reply Form
_vrf_PLAT340_ECI5017             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01388 Ang.  
RESPONSE: The data quality is low because the air-sensitive micron-sized 
 crystal diffracts weakly.
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0929P)²+8.8958P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0038(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 930 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3129
_refine_ls_number_parameters     233
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0790
_refine_ls_wR_factor_ref         0.2142
_refine_ls_wR_factor_gt          0.2088
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.060(2) 0.5133(5) 0.2303(5) 0.025(2) Uani 1 1 d . . . . .
C2 C 0.2459(19) 0.5996(5) 0.2865(5) 0.025(2) Uani 1 1 d . . . . .
C3 C 0.338(2) 0.5383(5) 0.3268(5) 0.027(2) Uani 1 1 d . . . . .
C4 C 0.236(2) 0.4702(5) 0.3152(5) 0.026(2) Uani 1 1 d . . . . .
H4 H 0.2995 0.4291 0.3403 0.031 Uiso 1 1 calc R U . . .
C5 C -0.065(2) 0.3782(5) 0.2627(5) 0.026(2) Uani 1 1 d . . . . .
H5 H -0.1970 0.3757 0.2261 0.031 Uiso 1 1 calc R U . . .
C6 C 0.150(2) 0.3182(5) 0.2519(4) 0.023(2) Uani 1 1 d . . . . .
H6A H 0.3212 0.3414 0.2379 0.028 Uiso 1 1 calc R U . . .
H6B H 0.0929 0.2815 0.2184 0.028 Uiso 1 1 calc R U . . .
C7 C 0.1806(19) 0.2804(5) 0.3185(5) 0.0219(19) Uani 1 1 d . . . . .
H7 H 0.3170 0.3075 0.3454 0.026 Uiso 1 1 calc R U . . .
C8 C -0.098(2) 0.2906(5) 0.3479(5) 0.024(2) Uani 1 1 d . . . . .
H8 H -0.2159 0.2492 0.3318 0.029 Uiso 1 1 calc R U . . .
C9 C -0.116(2) 0.2934(5) 0.4203(5) 0.030(2) Uani 1 1 d . . . . .
H9A H -0.3029 0.3043 0.4336 0.037 Uiso 1 1 calc R U . . .
H9B H -0.0643 0.2443 0.4390 0.037 Uiso 1 1 calc R U . . .
C10 C 0.552(2) 0.5520(5) 0.3771(5) 0.028(2) Uani 1 1 d . . . . .
H10A H 0.6957 0.5822 0.3577 0.042 Uiso 1 1 calc R U . . .
H10B H 0.6249 0.5037 0.3918 0.042 Uiso 1 1 calc R U . . .
H10C H 0.4752 0.5789 0.4143 0.042 Uiso 1 1 calc R U . . .
C11 C 0.049(2) 0.3618(6) 0.5092(5) 0.033(2) Uani 1 1 d . . . . .
C12 C 0.233(3) 0.4214(7) 0.5307(6) 0.048(3) Uani 1 1 d . . . . .
H12A H 0.4142 0.4007 0.5351 0.072 Uiso 1 1 calc R U . . .
H12B H 0.1739 0.4413 0.5729 0.072 Uiso 1 1 calc R U . . .
H12C H 0.2348 0.4620 0.4983 0.072 Uiso 1 1 calc R U . . .
N1 N 0.0453(17) 0.5814(4) 0.2419(4) 0.0253(18) Uani 1 1 d . . . . .
H1 H -0.0196 0.6188 0.2187 0.030 Uiso 1 1 calc R U . . .
N2 N 0.0389(17) 0.4562(4) 0.2678(4) 0.0240(17) Uani 1 1 d . . . . .
N3 N 0.2513(18) 0.2005(4) 0.3127(4) 0.0267(19) Uani 1 1 d . . . . .
H3A H 0.3675 0.1857 0.2753 0.032 Uiso 1 1 d R U . . .
H3B H 0.2979 0.1836 0.3521 0.032 Uiso 1 1 d R U . . .
O1 O 0.3283(16) 0.6651(4) 0.2897(4) 0.0321(17) Uani 1 1 d . . . . .
O2 O -0.1973(14) 0.3619(4) 0.3219(4) 0.0293(15) Uani 1 1 d . . . . .
O3 O 0.0583(16) 0.3510(4) 0.4443(4) 0.0353(18) Uani 1 1 d . . . . .
O4 O -0.1017(19) 0.3262(5) 0.5440(4) 0.048(2) Uani 1 1 d . . . . .
S1 S -0.3062(5) 0.50300(14) 0.17497(12) 0.0314(7) Uani 1 1 d . . . . .
C1S C 0.020(6) 0.6430(14) 0.5657(11) 0.043(4) Uani 0.419(16) 1 d D . P A 1
H1S H -0.1119 0.6048 0.5814 0.052 Uiso 0.419(16) 1 calc R U P A 1
Cl1S Cl -0.060(4) 0.7255(11) 0.6106(11) 0.042(2) Uani 0.419(16) 1 d D . P A 1
Cl2S Cl 0.326(5) 0.6047(17) 0.5835(19) 0.045(3) Uani 0.419(16) 1 d D . P A 1
Cl3S Cl -0.051(6) 0.6529(19) 0.4839(12) 0.048(3) Uani 0.419(16) 1 d D . P A 1
C1T C 0.200(5) 0.6760(11) 0.5444(9) 0.043(4) Uani 0.581(16) 1 d D . P A 2
H1T H 0.3310 0.7096 0.5218 0.052 Uiso 0.581(16) 1 calc R U P A 2
Cl1T Cl 0.015(3) 0.7331(7) 0.5993(7) 0.042(2) Uani 0.581(16) 1 d D . P A 2
Cl2T Cl 0.384(4) 0.6114(12) 0.5888(13) 0.045(3) Uani 0.581(16) 1 d D . P A 2
Cl3T Cl 0.002(4) 0.6364(13) 0.4848(8) 0.048(3) Uani 0.581(16) 1 d D . P 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.342(12) . ?
C1 N2 1.365(12) . ?
C1 S1 1.684(10) . ?
C2 O1 1.239(11) . ?
C2 N1 1.394(13) . ?
C2 C3 1.443(13) . ?
C3 C4 1.337(13) . ?
C3 C10 1.503(14) . ?
C4 N2 1.402(12) . ?
C4 H4 0.9500 . ?
C5 O2 1.411(12) . ?
C5 N2 1.485(11) . ?
C5 C6 1.531(13) . ?
C5 H5 1.0000 . ?
C6 C7 1.527(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N3 1.470(11) . ?
C7 C8 1.527(14) . ?
C7 H7 1.0000 . ?
C8 O2 1.463(11) . ?
C8 C9 1.485(13) . ?
C8 H8 1.0000 . ?
C9 O3 1.433(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O4 1.214(14) . ?
C11 O3 1.343(12) . ?
C11 C12 1.473(17) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N1 H1 0.8800 . ?
N3 H3A 0.9957 . ?
N3 H3B 0.8919 . ?
C1S Cl2S 1.71(3) . ?
C1S Cl3S 1.72(3) . ?
C1S Cl1S 1.78(2) . ?
C1S H1S 1.0000 . ?
C1T Cl2T 1.73(2) . ?
C1T Cl3T 1.72(2) . ?
C1T Cl1T 1.774(18) . ?
C1T H1T 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 115.6(8) . . ?
N1 C1 S1 120.2(7) . . ?
N2 C1 S1 124.2(7) . . ?
O1 C2 N1 119.5(9) . . ?
O1 C2 C3 125.1(9) . . ?
N1 C2 C3 115.4(8) . . ?
C4 C3 C2 117.4(9) . . ?
C4 C3 C10 122.8(9) . . ?
C2 C3 C10 119.8(8) . . ?
C3 C4 N2 123.6(9) . . ?
C3 C4 H4 118.2 . . ?
N2 C4 H4 118.2 . . ?
O2 C5 N2 107.2(7) . . ?
O2 C5 C6 108.0(7) . . ?
N2 C5 C6 114.6(8) . . ?
O2 C5 H5 109.0 . . ?
N2 C5 H5 109.0 . . ?
C6 C5 H5 109.0 . . ?
C5 C6 C7 104.3(7) . . ?
C5 C6 H6A 110.9 . . ?
C7 C6 H6A 110.9 . . ?
C5 C6 H6B 110.9 . . ?
C7 C6 H6B 110.9 . . ?
H6A C6 H6B 108.9 . . ?
N3 C7 C8 111.4(8) . . ?
N3 C7 C6 112.2(7) . . ?
C8 C7 C6 102.1(8) . . ?
N3 C7 H7 110.3 . . ?
C8 C7 H7 110.3 . . ?
C6 C7 H7 110.3 . . ?
O2 C8 C9 108.2(8) . . ?
O2 C8 C7 105.6(7) . . ?
C9 C8 C7 117.0(9) . . ?
O2 C8 H8 108.6 . . ?
C9 C8 H8 108.6 . . ?
C7 C8 H8 108.6 . . ?
O3 C9 C8 109.3(8) . . ?
O3 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
O3 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 O3 121.8(10) . . ?
O4 C11 C12 126.1(10) . . ?
O3 C11 C12 112.1(10) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 N1 C2 127.3(8) . . ?
C1 N1 H1 116.4 . . ?
C2 N1 H1 116.4 . . ?
C1 N2 C4 120.6(8) . . ?
C1 N2 C5 122.0(8) . . ?
C4 N2 C5 117.4(8) . . ?
C7 N3 H3A 117.3 . . ?
C7 N3 H3B 108.4 . . ?
H3A N3 H3B 117.0 . . ?
C5 O2 C8 109.4(7) . . ?
C11 O3 C9 114.8(8) . . ?
Cl2S C1S Cl3S 116(2) . . ?
Cl2S C1S Cl1S 114.7(19) . . ?
Cl3S C1S Cl1S 111.9(17) . . ?
Cl2S C1S H1S 104.3 . . ?
Cl3S C1S H1S 104.3 . . ?
Cl1S C1S H1S 104.3 . . ?
Cl2T C1T Cl3T 114.0(13) . . ?
Cl2T C1T Cl1T 108.9(13) . . ?
Cl3T C1T Cl1T 112.6(15) . . ?
Cl2T C1T H1T 107.0 . . ?
Cl3T C1T H1T 107.0 . . ?
Cl1T C1T H1T 107.0 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 -177.3(10) . . . . ?
N1 C2 C3 C4 3.8(14) . . . . ?
O1 C2 C3 C10 -0.5(15) . . . . ?
N1 C2 C3 C10 -179.4(9) . . . . ?
C2 C3 C4 N2 -2.3(15) . . . . ?
C10 C3 C4 N2 -179.0(9) . . . . ?
O2 C5 C6 C7 -15.5(9) . . . . ?
N2 C5 C6 C7 103.9(9) . . . . ?
C5 C6 C7 N3 148.1(8) . . . . ?
C5 C6 C7 C8 28.7(9) . . . . ?
N3 C7 C8 O2 -152.2(8) . . . . ?
C6 C7 C8 O2 -32.3(9) . . . . ?
N3 C7 C8 C9 87.5(10) . . . . ?
C6 C7 C8 C9 -152.6(8) . . . . ?
O2 C8 C9 O3 -64.1(11) . . . . ?
C7 C8 C9 O3 54.8(11) . . . . ?
N2 C1 N1 C2 1.5(14) . . . . ?
S1 C1 N1 C2 178.9(8) . . . . ?
O1 C2 N1 C1 177.4(9) . . . . ?
C3 C2 N1 C1 -3.6(14) . . . . ?
N1 C1 N2 C4 0.5(13) . . . . ?
S1 C1 N2 C4 -176.9(7) . . . . ?
N1 C1 N2 C5 177.5(8) . . . . ?
S1 C1 N2 C5 0.2(13) . . . . ?
C3 C4 N2 C1 0.1(15) . . . . ?
C3 C4 N2 C5 -177.1(10) . . . . ?
O2 C5 N2 C1 -112.5(9) . . . . ?
C6 C5 N2 C1 127.6(9) . . . . ?
O2 C5 N2 C4 64.6(10) . . . . ?
C6 C5 N2 C4 -55.3(11) . . . . ?
N2 C5 O2 C8 -129.1(7) . . . . ?
C6 C5 O2 C8 -5.1(10) . . . . ?
C9 C8 O2 C5 149.9(8) . . . . ?
C7 C8 O2 C5 23.9(10) . . . . ?
O4 C11 O3 C9 -1.5(15) . . . . ?
C12 C11 O3 C9 179.8(9) . . . . ?
C8 C9 O3 C11 176.6(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 N3 0.88 1.97 2.817(11) 162.3 3
N3 H3A O1 1.00 2.05 3.034(11) 167.6 3_645
N3 H3B O4 0.89 2.19 3.062(11) 164.6 4_556

_refine_diff_density_max         0.731
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.117


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
