# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_5-H2O
_database_code_depnum_ccdc_archive 'CCDC 1876622'
loop_
_audit_author_name
_audit_author_address
'Tian tolutian' 'Beijing Institute of Technology'
_audit_update_record             
;
2019-05-15 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H12 N10 O11'
_chemical_formula_weight         412.27

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2662(6)
_cell_length_b                   7.0922(3)
_cell_length_c                   15.6154(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.9520(10)
_cell_angle_gamma                90
_cell_volume                     1579.73(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7582
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      28.06

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.162
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18880
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.918
_diffrn_reflns_theta_max         28.286
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3920
_reflns_number_gt                3308
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+0.7787P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3920
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1283
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_restrained_S_all      0.914
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001

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
N4 N 1.32497(8) 0.80727(18) 0.59212(7) 0.0254(3) Uani 1 1 d . . . . .
N1 N 1.12061(9) 1.00926(18) 0.63541(7) 0.0273(3) Uani 1 1 d . . . . .
O3 O 1.37910(8) 0.72083(19) 0.54580(8) 0.0394(3) Uani 1 1 d . . . . .
O1 O 1.18353(9) 0.84638(17) 0.74179(7) 0.0362(3) Uani 1 1 d . . . . .
O5 O 1.10861(8) 0.56469(18) 0.58337(8) 0.0389(3) Uani 1 1 d . . . . .
O10 O 0.57128(8) 0.95787(19) 0.60394(8) 0.0423(3) Uani 1 1 d . . . . .
N5 N 0.86093(8) 1.15568(19) 0.72603(8) 0.0284(3) Uani 1 1 d . . . . .
N8 N 0.64715(9) 1.14612(19) 0.74501(8) 0.0301(3) Uani 1 1 d . . . . .
O9 O 0.70986(9) 0.92559(19) 0.55183(7) 0.0403(3) Uani 1 1 d . . . . .
O8 O 0.56135(9) 1.1347(2) 0.74738(9) 0.0533(4) Uani 1 1 d . . . . .
O2 O 1.34863(8) 0.95136(16) 0.63257(7) 0.0353(3) Uani 1 1 d . . . . .
N7 N 0.65668(9) 0.98976(17) 0.60686(8) 0.0275(3) Uani 1 1 d . . . . .
C2 C 1.09255(9) 1.0768(2) 0.71376(9) 0.0248(3) Uani 1 1 d . . . . .
C5 C 0.93711(10) 1.2168(2) 0.68263(9) 0.0265(3) Uani 1 1 d . . . . .
O4 O 1.24044(9) 0.47585(18) 0.52699(9) 0.0436(3) Uani 1 1 d . . . . .
C3 C 1.17557(10) 0.8722(2) 0.65706(8) 0.0243(3) Uani 1 1 d . . . . .
C7 C 0.69779(9) 1.0944(2) 0.67335(9) 0.0245(3) Uani 1 1 d . . . . .
C6 C 0.79542(9) 1.1457(2) 0.66783(8) 0.0239(3) Uani 1 1 d . . . . .
N2 N 1.12714(11) 0.9865(2) 0.77897(8) 0.0366(3) Uani 1 1 d . . . . .
N3 N 1.19494(9) 0.59219(18) 0.56944(8) 0.0286(3) Uani 1 1 d . . . . .
O7 O 0.69320(9) 1.2071(3) 0.80756(8) 0.0551(4) Uani 1 1 d . . . . .
C4 C 1.23261(9) 0.7511(2) 0.60341(9) 0.0251(3) Uani 1 1 d . . . . .
C1 C 1.03120(10) 1.2454(2) 0.72391(10) 0.0292(3) Uani 1 1 d . . . . .
H1A H 1.0612 1.3541 0.6985 0.035 Uiso 1 1 calc R U . . .
H1B H 1.0235 1.2711 0.7844 0.035 Uiso 1 1 calc R U . . .
O6 O 0.82648(9) 1.1957(3) 0.59094(8) 0.0640(5) Uani 1 1 d . . . . .
N6 N 0.92239(11) 1.2421(4) 0.60199(10) 0.0665(7) Uani 1 1 d . . . . .
N10 N 0.58125(12) 0.2543(2) 0.96015(11) 0.0384(3) Uani 1 1 d . . . . .
O11 O 0.89222(10) -0.0002(2) 0.89544(9) 0.0437(3) Uani 1 1 d . . . . .
N9 N 0.94493(11) 0.2187(2) 0.06101(10) 0.0329(3) Uani 1 1 d . . . . .
H3 H 0.999(2) 0.156(4) 0.0821(17) 0.071(8) Uiso 1 1 d . . . . .
H4 H 0.938(2) 0.327(5) 0.090(2) 0.095(10) Uiso 1 1 d . . . . .
H10 H 0.591(3) 0.139(6) 0.991(2) 0.115(12) Uiso 1 1 d . . . . .
H6 H 0.945(2) 0.248(4) 0.005(2) 0.084(9) Uiso 1 1 d . . . . .
H5 H 0.897(2) 0.157(5) 0.072(2) 0.084(10) Uiso 1 1 d . . . . .
H7 H 0.593(2) 0.354(6) 0.988(2) 0.102(12) Uiso 1 1 d . . . . .
H8 H 0.612(3) 0.252(5) 0.905(2) 0.111(12) Uiso 1 1 d . . . . .
H9 H 0.522(3) 0.242(5) 0.950(2) 0.098(11) Uiso 1 1 d . . . . .
H12 H 0.877(2) 0.043(4) 0.847(2) 0.083(9) Uiso 1 1 d . . . . .
H11 H 0.843(2) -0.019(5) 0.924(2) 0.087(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N4 O3 1.2305(16) . ?
N4 O2 1.2450(17) . ?
N4 C4 1.3905(18) . ?
N1 C3 1.2905(19) . ?
N1 C2 1.3796(17) . ?
O1 C3 1.3387(17) . ?
O1 N2 1.4098(17) . ?
O5 N3 1.2693(16) . ?
O10 N7 1.2393(17) . ?
N5 C6 1.2947(18) . ?
N5 C5 1.3613(18) . ?
N8 O8 1.2279(18) . ?
N8 O7 1.2456(18) . ?
N8 C7 1.3910(18) . ?
O9 N7 1.2421(17) . ?
N7 C7 1.3975(18) . ?
C2 N2 1.294(2) . ?
C2 C1 1.492(2) . ?
C5 N6 1.286(2) . ?
C5 C1 1.4932(19) . ?
O4 N3 1.2473(17) . ?
C3 C4 1.4573(19) . ?
C7 C6 1.4435(19) . ?
C6 O6 1.3346(17) . ?
N3 C4 1.3532(19) . ?
O6 N6 1.4150(19) . ?

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
O3 N4 O2 122.66(13) . . ?
O3 N4 C4 122.48(13) . . ?
O2 N4 C4 114.86(12) . . ?
C3 N1 C2 102.32(12) . . ?
C3 O1 N2 105.73(11) . . ?
C6 N5 C5 103.94(12) . . ?
O8 N8 O7 120.82(13) . . ?
O8 N8 C7 122.56(14) . . ?
O7 N8 C7 116.62(12) . . ?
O10 N7 O9 121.27(13) . . ?
O10 N7 C7 121.63(13) . . ?
O9 N7 C7 117.07(12) . . ?
N2 C2 N1 114.42(13) . . ?
N2 C2 C1 122.00(13) . . ?
N1 C2 C1 123.51(13) . . ?
N6 C5 N5 114.41(14) . . ?
N6 C5 C1 122.34(14) . . ?
N5 C5 C1 123.21(13) . . ?
N1 C3 O1 113.77(12) . . ?
N1 C3 C4 129.49(13) . . ?
O1 C3 C4 116.66(12) . . ?
N8 C7 N7 121.36(12) . . ?
N8 C7 C6 119.75(12) . . ?
N7 C7 C6 118.87(12) . . ?
N5 C6 O6 111.74(12) . . ?
N5 C6 C7 131.13(13) . . ?
O6 C6 C7 117.12(12) . . ?
C2 N2 O1 103.75(11) . . ?
O4 N3 O5 120.29(13) . . ?
O4 N3 C4 123.54(13) . . ?
O5 N3 C4 116.17(12) . . ?
N3 C4 N4 124.05(12) . . ?
N3 C4 C3 119.61(12) . . ?
N4 C4 C3 116.33(12) . . ?
C2 C1 C5 111.73(12) . . ?
C6 O6 N6 106.68(12) . . ?
C5 N6 O6 103.23(13) . . ?

_refine_diff_density_max         0.329
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.108

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1876731'
loop_
_audit_author_name
_audit_author_address
'Tian tolutian' 'Beijing Institute of Technology'
_audit_update_record             
;
2019-05-15 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H16 N4 O6'
_chemical_formula_weight         324.30

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, 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                   15.5467(9)
_cell_length_b                   7.7138(5)
_cell_length_c                   13.3519(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.417(2)
_cell_angle_gamma                90
_cell_volume                     1527.80(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4774
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      28.26

_exptl_crystal_description       cuboid
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   0.978
_exptl_transmission_factor_max   0.989
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.113
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9020
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.746
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1901
_reflns_number_gt                1642
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)²+0.3649P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1901
_refine_ls_number_parameters     105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O3 O 0.64098(5) 0.07261(10) 0.50641(6) 0.0464(2) Uani 1 1 d . . . . .
O1 O 0.69114(5) 0.51189(13) 0.73390(7) 0.0612(3) Uani 1 1 d . . . . .
N1 N 0.55214(6) 0.54991(11) 0.63472(6) 0.0402(2) Uani 1 1 d . . . . .
O2 O 0.60128(6) 0.11493(12) 0.65245(7) 0.0583(2) Uani 1 1 d . . . . .
C2 C 0.56991(7) 0.64530(12) 0.72567(7) 0.0386(2) Uani 1 1 d . . . . .
C1 C 0.5000 0.75626(18) 0.7500 0.0461(3) Uani 1 2 d S T P . .
H1A H 0.5281 0.8300 0.8097 0.055 Uiso 0.5 1 calc R U P . .
H1B H 0.4719 0.8300 0.6903 0.055 Uiso 0.5 1 calc R U P . .
N2 N 0.65063(7) 0.62914(15) 0.78799(8) 0.0603(3) Uani 1 1 d . . . . .
C3 C 0.62786(7) 0.47339(13) 0.64472(8) 0.0396(2) Uani 1 1 d . . . . .
C5 C 0.62829(6) 0.16888(13) 0.58365(7) 0.0391(2) Uani 1 1 d . . . . .
C4 C 0.65246(7) 0.35455(14) 0.57003(9) 0.0457(3) Uani 1 1 d . . . . .
H4A H 0.7168 0.3625 0.5803 0.055 Uiso 1 1 calc R U . . .
H4B H 0.6216 0.3911 0.4988 0.055 Uiso 1 1 calc R U . . .
C6 C 0.62439(8) -0.11251(14) 0.51177(10) 0.0510(3) Uani 1 1 d . . . . .
H6A H 0.5653 -0.1321 0.5203 0.061 Uiso 1 1 calc R U . . .
H6B H 0.6694 -0.1639 0.5710 0.061 Uiso 1 1 calc R U . . .
C7 C 0.62931(11) -0.19157(17) 0.41168(11) 0.0652(3) Uani 1 1 d . . . . .
H7A H 0.6186 -0.3140 0.4128 0.098 Uiso 1 1 calc R U . . .
H7B H 0.5844 -0.1399 0.3537 0.098 Uiso 1 1 calc R U . . .
H7C H 0.6880 -0.1716 0.4042 0.098 Uiso 1 1 calc R U . . .


_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
O3 C5 1.3326(12) . ?
O3 C6 1.4567(13) . ?
O1 C3 1.3314(13) . ?
O1 N2 1.4172(13) . ?
N1 C3 1.2876(14) . ?
N1 C2 1.3754(12) . ?
O2 C5 1.1935(12) . ?
C2 N2 1.2875(14) . ?
C2 C1 1.4935(13) . ?
C1 C2 1.4934(13) 2_656 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 C4 1.4864(14) . ?
C5 C4 1.5055(15) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 C7 1.4916(18) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 O3 C6 116.03(8) . . ?
C3 O1 N2 106.02(8) . . ?
C3 N1 C2 102.59(8) . . ?
N2 C2 N1 114.71(9) . . ?
N2 C2 C1 123.16(8) . . ?
N1 C2 C1 122.12(8) . . ?
C2 C1 C2 110.07(11) 2_656 . ?
C2 C1 H1A 109.6 2_656 . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 2_656 . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.2 . . ?
C2 N2 O1 103.20(8) . . ?
N1 C3 O1 113.47(9) . . ?
N1 C3 C4 128.61(9) . . ?
O1 C3 C4 117.90(9) . . ?
O2 C5 O3 124.69(10) . . ?
O2 C5 C4 125.64(10) . . ?
O3 C5 C4 109.67(8) . . ?
C3 C4 C5 112.46(8) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
O3 C6 C7 107.43(9) . . ?
O3 C6 H6A 110.2 . . ?
C7 C6 H6A 110.2 . . ?
O3 C6 H6B 110.2 . . ?
C7 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_refine_diff_density_max         0.195
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.028

