# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_fsba30_0m
_database_code_depnum_ccdc_archive 'CCDC 1997519'
loop_
_audit_author_name
_audit_author_address
'Shangbiao Feng'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H10 N11 O3 S'
_chemical_formula_weight         328.32

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   6.423(7)
_cell_length_b                   9.662(10)
_cell_length_c                   10.780(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.020(15)
_cell_angle_gamma                90
_cell_volume                     667.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    987
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      20.42

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             338
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.279
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.989
_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            5951
_diffrn_reflns_av_unetI/netI     0.1288
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.834
_diffrn_reflns_theta_max         27.641
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.946
_reflns_number_total             2795
_reflns_number_gt                1352
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_max     0.817
_reflns_Friedel_fraction_full    0.896

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1000P)²] 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_abs_structure_details 
;
 Flack x determined using 392 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.41(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2795
_refine_ls_number_parameters     201
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.2153
_refine_ls_wR_factor_gt          0.1768
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
S1 S 0.8228(4) 0.6620(6) 0.9668(2) 0.0540(7) Uani 1 1 d . . . . .
O1 O 0.1154(13) 0.6595(14) 0.2309(7) 0.096(3) Uani 1 1 d . . . . .
O2 O 0.3386(12) 0.5240(11) 0.1570(7) 0.074(2) Uani 1 1 d . . . . .
O3 O 0.9665(9) 0.6621(10) 0.8616(5) 0.0548(16) Uani 1 1 d . . . . .
N1 N 0.2712(13) 0.5850(11) 0.2432(8) 0.056(2) Uani 1 1 d . . . . .
N2 N 0.3020(12) 0.6378(10) 0.4619(8) 0.052(2) Uani 1 1 d . . . . .
N3 N 0.4308(13) 0.6218(10) 0.5598(8) 0.051(2) Uani 1 1 d . . . . .
N4 N 0.5909(11) 0.5400(9) 0.5201(7) 0.0410(19) Uani 1 1 d . . . . .
N5 N 0.7536(11) 0.5076(9) 0.5957(7) 0.0454(19) Uani 1 1 d . . . . .
N6 N 1.1157(11) 0.4512(9) 0.7398(7) 0.0459(19) Uani 1 1 d . . . . .
H6 H 1.038899 0.511039 0.774024 0.055 Uiso 1 1 calc R U . . .
N7 N 1.2956(12) 0.3933(11) 0.7886(8) 0.056(2) Uani 1 1 d . . . . .
N8 N 1.3612(13) 0.3114(11) 0.7064(8) 0.058(2) Uani 1 1 d . . . . .
N9 N 1.2297(13) 0.3100(11) 0.6016(8) 0.058(2) Uani 1 1 d . . . . .
N10 N 0.7037(11) 0.4341(10) 0.3391(7) 0.047(2) Uani 1 1 d . . . . .
N11 N 1.0195(11) 0.3202(11) 0.3625(7) 0.052(2) Uani 1 1 d . . . . .
H11A H 1.011392 0.296043 0.285529 0.063 Uiso 1 1 calc R U . . .
H11B H 1.125825 0.296177 0.410591 0.063 Uiso 1 1 calc R U . . .
C1 C 0.3773(7) 0.5714(5) 0.3635(8) 0.045(2) Uani 1 1 d D . . . .
C2 C 0.5612(6) 0.5112(5) 0.3957(7) 0.043(2) Uani 1 1 d D . . . .
C3 C 0.8700(13) 0.3936(8) 0.4064(3) 0.042(2) Uani 1 1 d D . . . .
C4 C 0.8921(7) 0.4377(6) 0.5440(3) 0.045(2) Uani 1 1 d D . . . .
C5 C 1.0847(7) 0.3955(9) 0.6287(6) 0.049(2) Uani 1 1 d D . . . .
C6 C 0.5665(15) 0.6834(16) 0.8973(10) 0.076(4) Uani 1 1 d . . . . .
H6A H 0.553236 0.773878 0.860710 0.114 Uiso 1 1 calc R U . . .
H6B H 0.467627 0.673517 0.959447 0.114 Uiso 1 1 calc R U . . .
H6C H 0.539898 0.614522 0.833983 0.114 Uiso 1 1 calc R U . . .
C7 C 0.809(2) 0.4880(15) 1.0116(13) 0.089(4) Uani 1 1 d . . . . .
H7A H 0.749252 0.434195 0.943336 0.134 Uiso 1 1 calc R U . . .
H7B H 0.724515 0.480019 1.081033 0.134 Uiso 1 1 calc R U . . .
H7C H 0.947430 0.454558 1.034920 0.134 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
S1 O3 1.512(6) . ?
S1 C7 1.752(13) . ?
S1 C6 1.772(11) . ?
O1 N1 1.232(12) . ?
O2 N1 1.207(11) . ?
N1 C1 1.428(11) . ?
N2 N3 1.305(11) . ?
N2 C1 1.357(10) . ?
N3 N4 1.388(9) . ?
N4 N5 1.318(10) . ?
N4 C2 1.370(11) . ?
N5 C4 1.276(8) . ?
N6 C5 1.316(10) . ?
N6 N7 1.356(10) . ?
N6 H6 0.8600 . ?
N7 N8 1.281(11) . ?
N8 N9 1.363(12) . ?
N9 C5 1.293(11) . ?
N10 C3 1.309(10) . ?
N10 C2 1.358(9) . ?
N11 C3 1.309(10) . ?
N11 H11A 0.8600 . ?
N11 H11B 0.8600 . ?
C1 C2 1.3400(11) . ?
C3 C4 1.5400(15) . ?
C4 C5 1.5400(11) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
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
O3 S1 C7 104.6(5) . . ?
O3 S1 C6 106.3(4) . . ?
C7 S1 C6 99.6(7) . . ?
O2 N1 O1 122.4(9) . . ?
O2 N1 C1 118.7(8) . . ?
O1 N1 C1 118.9(9) . . ?
N3 N2 C1 109.6(7) . . ?
N2 N3 N4 105.0(7) . . ?
N5 N4 C2 127.4(6) . . ?
N5 N4 N3 121.1(7) . . ?
C2 N4 N3 111.2(7) . . ?
C4 N5 N4 113.8(6) . . ?
C5 N6 N7 104.7(7) . . ?
C5 N6 H6 127.6 . . ?
N7 N6 H6 127.6 . . ?
N8 N7 N6 107.4(8) . . ?
N7 N8 N9 111.4(8) . . ?
C5 N9 N8 102.8(7) . . ?
C3 N10 C2 117.7(7) . . ?
C3 N11 H11A 120.0 . . ?
C3 N11 H11B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
C2 C1 N2 111.1(7) . . ?
C2 C1 N1 129.1(8) . . ?
N2 C1 N1 119.5(6) . . ?
C1 C2 N10 137.0(8) . . ?
C1 C2 N4 103.0(7) . . ?
N10 C2 N4 119.9(6) . . ?
N10 C3 N11 123.5(6) . . ?
N10 C3 C4 117.9(6) . . ?
N11 C3 C4 118.6(7) . . ?
N5 C4 C3 123.2(6) . . ?
N5 C4 C5 115.9(5) . . ?
C3 C4 C5 120.9(5) . . ?
N9 C5 N6 113.7(6) . . ?
N9 C5 C4 126.6(7) . . ?
N6 C5 C4 119.7(6) . . ?
S1 C6 H6A 109.5 . . ?
S1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S1 C7 H7A 109.5 . . ?
S1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N2 N3 N4 -0.9(9) . . . . ?
N2 N3 N4 N5 177.5(7) . . . . ?
N2 N3 N4 C2 2.3(9) . . . . ?
C2 N4 N5 C4 -2.4(12) . . . . ?
N3 N4 N5 C4 -176.7(7) . . . . ?
C5 N6 N7 N8 1.0(10) . . . . ?
N6 N7 N8 N9 -0.6(12) . . . . ?
N7 N8 N9 C5 -0.2(11) . . . . ?
N3 N2 C1 C2 -0.8(9) . . . . ?
N3 N2 C1 N1 -174.5(7) . . . . ?
O2 N1 C1 C2 8.6(13) . . . . ?
O1 N1 C1 C2 -170.8(10) . . . . ?
O2 N1 C1 N2 -179.1(9) . . . . ?
O1 N1 C1 N2 1.5(13) . . . . ?
N2 C1 C2 N10 -180.0(9) . . . . ?
N1 C1 C2 N10 -7.1(14) . . . . ?
N2 C1 C2 N4 2.1(8) . . . . ?
N1 C1 C2 N4 175.0(8) . . . . ?
C3 N10 C2 C1 -179.9(8) . . . . ?
C3 N10 C2 N4 -2.2(11) . . . . ?
N5 N4 C2 C1 -177.5(8) . . . . ?
N3 N4 C2 C1 -2.7(8) . . . . ?
N5 N4 C2 N10 4.2(12) . . . . ?
N3 N4 C2 N10 178.9(7) . . . . ?
C2 N10 C3 N11 -179.3(8) . . . . ?
C2 N10 C3 C4 -0.6(11) . . . . ?
N4 N5 C4 C3 -0.8(11) . . . . ?
N4 N5 C4 C5 -179.3(7) . . . . ?
N10 C3 C4 N5 2.3(11) . . . . ?
N11 C3 C4 N5 -179.0(8) . . . . ?
N10 C3 C4 C5 -179.3(7) . . . . ?
N11 C3 C4 C5 -0.5(10) . . . . ?
N8 N9 C5 N6 0.9(10) . . . . ?
N8 N9 C5 C4 179.2(7) . . . . ?
N7 N6 C5 N9 -1.2(10) . . . . ?
N7 N6 C5 C4 -179.7(7) . . . . ?
N5 C4 C5 N9 170.1(9) . . . . ?
C3 C4 C5 N9 -8.5(11) . . . . ?
N5 C4 C5 N6 -11.7(10) . . . . ?
C3 C4 C5 N6 169.8(7) . . . . ?

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.080



####################################################################### 
# 
# 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_FSBA37
_database_code_depnum_ccdc_archive 'CCDC 1997520'
loop_
_audit_author_name
_audit_author_address
'Shangbiao Feng'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H12 N12 O4'
_chemical_formula_weight         328.29

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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.869(4)
_cell_length_b                   17.502(6)
_cell_length_c                   7.255(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.927(6)
_cell_angle_gamma                90
_cell_volume                     1345.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    562
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      20.39

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.135
_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            8076
_diffrn_reflns_av_unetI/netI     0.1396
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.922
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3069
_reflns_number_gt                1465
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1000P)²] 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         3069
_refine_ls_number_parameters     216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.2068
_refine_ls_wR_factor_gt          0.1486
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_restrained_S_all      0.889
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O1 O 0.9718(3) 0.38481(17) 0.9014(4) 0.0624(9) Uani 1 1 d . . . . .
O2 O 0.8595(3) 0.30837(16) 1.0313(4) 0.0579(8) Uani 1 1 d . . . . .
O3 O 0.6908(3) 0.64662(14) -0.4198(4) 0.0416(7) Uani 1 1 d . . . . .
O4 O 0.3758(3) 0.32063(14) -0.0836(4) 0.0461(7) Uani 1 1 d . . . . .
H4 H 0.428(4) 0.370(2) -0.067(4) 0.069 Uiso 1 1 calc R U . . .
N1 N 0.8793(3) 0.34480(16) 0.8967(4) 0.0406(8) Uani 1 1 d . . . . .
N2 N 0.6837(3) 0.29817(15) 0.7033(4) 0.0352(8) Uani 1 1 d . . . . .
N3 N 0.6153(3) 0.30589(15) 0.5324(4) 0.0353(8) Uani 1 1 d . . . . .
N4 N 0.6777(3) 0.35745(14) 0.4439(4) 0.0300(7) Uani 1 1 d . . . . .
N5 N 0.6302(3) 0.37836(14) 0.2642(4) 0.0320(7) Uani 1 1 d . . . . .
N6 N 0.5450(3) 0.42638(15) -0.1054(4) 0.0353(7) Uani 1 1 d . . . . .
N7 N 0.5330(3) 0.46362(16) -0.2697(4) 0.0411(8) Uani 1 1 d . . . . .
N8 N 0.6294(3) 0.51106(16) -0.2559(4) 0.0427(8) Uani 1 1 d . . . . .
N9 N 0.7051(3) 0.50582(15) -0.0827(4) 0.0404(8) Uani 1 1 d . . . . .
N10 N 0.8861(3) 0.50799(16) 0.2487(4) 0.0448(9) Uani 1 1 d . . . . .
H10A H 0.956160 0.524884 0.316086 0.054 Uiso 1 1 calc R U . . .
H10B H 0.859378 0.524045 0.134715 0.054 Uiso 1 1 calc R U . . .
N11 N 0.8618(3) 0.43297(15) 0.4964(4) 0.0305(7) Uani 1 1 d . . . . .
N12 N 0.4067(3) 0.27663(15) -0.2291(4) 0.0373(8) Uani 1 1 d . . . . .
H12A H 0.374968 0.298604 -0.340218 0.056 Uiso 1 1 calc R U . . .
H12B H 0.374495 0.229937 -0.227728 0.056 Uiso 1 1 calc R U . . .
H12C H 0.490267 0.273499 -0.211472 0.056 Uiso 1 1 calc R U . . .
C1 C 0.7877(3) 0.34233(17) 0.7227(5) 0.0324(8) Uani 1 1 d . . . . .
C2 C 0.7878(3) 0.38194(17) 0.5575(5) 0.0308(8) Uani 1 1 d . . . . .
C3 C 0.8196(3) 0.45734(17) 0.3203(5) 0.0312(8) Uani 1 1 d . . . . .
C4 C 0.6994(3) 0.42836(17) 0.2008(5) 0.0299(8) Uani 1 1 d . . . . .
C5 C 0.6513(3) 0.45345(17) 0.0056(5) 0.0312(8) Uani 1 1 d . . . . .
C6 C 0.8248(4) 0.6391(2) -0.3564(6) 0.0521(11) Uani 1 1 d . . . . .
H6A H 0.849983 0.587943 -0.383982 0.063 Uiso 1 1 calc R U . . .
H6B H 0.848294 0.646387 -0.220466 0.063 Uiso 1 1 calc R U . . .
C7 C 0.8919(4) 0.6956(3) -0.4495(7) 0.0701(14) Uani 1 1 d . . . . .
H7A H 0.879211 0.683518 -0.581533 0.105 Uiso 1 1 calc R U . . .
H7B H 0.980482 0.694135 -0.392121 0.105 Uiso 1 1 calc R U . . .
H7C H 0.859578 0.745768 -0.435407 0.105 Uiso 1 1 calc R U . . .
H3 H 0.657(5) 0.601(3) -0.396(8) 0.109(19) 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
O1 N1 1.219(4) . ?
O2 N1 1.225(3) . ?
O3 C6 1.432(5) . ?
O3 H3 0.92(5) . ?
O4 N12 1.407(3) . ?
O4 H4 1.03(4) . ?
N1 C1 1.423(5) . ?
N2 N3 1.302(4) . ?
N2 C1 1.350(4) . ?
N3 N4 1.371(3) . ?
N4 N5 1.341(4) . ?
N4 C2 1.362(4) . ?
N5 C4 1.303(4) . ?
N6 C5 1.339(4) . ?
N6 N7 1.339(4) . ?
N7 N8 1.324(4) . ?
N8 N9 1.342(4) . ?
N9 C5 1.327(4) . ?
N10 C3 1.322(4) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N11 C3 1.328(4) . ?
N11 C2 1.342(4) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N12 H12C 0.8900 . ?
C1 C2 1.384(4) . ?
C3 C4 1.486(5) . ?
C4 C5 1.463(5) . ?
C6 C7 1.479(5) . ?
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
C6 O3 H3 106(4) . . ?
N12 O4 H4 109.5 . . ?
O1 N1 O2 124.6(3) . . ?
O1 N1 C1 116.8(3) . . ?
O2 N1 C1 118.6(3) . . ?
N3 N2 C1 109.1(3) . . ?
N2 N3 N4 106.1(3) . . ?
N5 N4 C2 126.7(3) . . ?
N5 N4 N3 120.8(3) . . ?
C2 N4 N3 112.6(3) . . ?
C4 N5 N4 113.6(3) . . ?
C5 N6 N7 105.2(3) . . ?
N8 N7 N6 108.7(3) . . ?
N7 N8 N9 109.7(3) . . ?
C5 N9 N8 104.8(3) . . ?
C3 N10 H10A 120.0 . . ?
C3 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C3 N11 C2 115.3(3) . . ?
O4 N12 H12A 109.5 . . ?
O4 N12 H12B 109.5 . . ?
H12A N12 H12B 109.5 . . ?
O4 N12 H12C 109.5 . . ?
H12A N12 H12C 109.5 . . ?
H12B N12 H12C 109.5 . . ?
N2 C1 C2 111.0(3) . . ?
N2 C1 N1 120.9(3) . . ?
C2 C1 N1 128.1(3) . . ?
N11 C2 N4 121.4(3) . . ?
N11 C2 C1 137.4(4) . . ?
N4 C2 C1 101.3(3) . . ?
N10 C3 N11 119.5(3) . . ?
N10 C3 C4 119.1(3) . . ?
N11 C3 C4 121.4(3) . . ?
N5 C4 C5 115.7(3) . . ?
N5 C4 C3 121.7(3) . . ?
C5 C4 C3 122.6(3) . . ?
N9 C5 N6 111.6(3) . . ?
N9 C5 C4 125.1(3) . . ?
N6 C5 C4 123.3(3) . . ?
O3 C6 C7 111.2(3) . . ?
O3 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
O3 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
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 . . ?

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
C1 N2 N3 N4 -1.0(3) . . . . ?
N2 N3 N4 N5 -179.5(3) . . . . ?
N2 N3 N4 C2 1.1(3) . . . . ?
C2 N4 N5 C4 -1.4(4) . . . . ?
N3 N4 N5 C4 179.2(3) . . . . ?
C5 N6 N7 N8 0.1(3) . . . . ?
N6 N7 N8 N9 -0.4(4) . . . . ?
N7 N8 N9 C5 0.4(4) . . . . ?
N3 N2 C1 C2 0.6(4) . . . . ?
N3 N2 C1 N1 179.9(3) . . . . ?
O1 N1 C1 N2 178.5(3) . . . . ?
O2 N1 C1 N2 -2.9(5) . . . . ?
O1 N1 C1 C2 -2.4(5) . . . . ?
O2 N1 C1 C2 176.2(3) . . . . ?
C3 N11 C2 N4 0.2(4) . . . . ?
C3 N11 C2 C1 -178.1(4) . . . . ?
N5 N4 C2 N11 1.0(5) . . . . ?
N3 N4 C2 N11 -179.5(3) . . . . ?
N5 N4 C2 C1 179.9(3) . . . . ?
N3 N4 C2 C1 -0.7(3) . . . . ?
N2 C1 C2 N11 178.6(3) . . . . ?
N1 C1 C2 N11 -0.6(6) . . . . ?
N2 C1 C2 N4 0.0(3) . . . . ?
N1 C1 C2 N4 -179.2(3) . . . . ?
C2 N11 C3 N10 179.7(3) . . . . ?
C2 N11 C3 C4 -0.9(4) . . . . ?
N4 N5 C4 C5 -179.6(3) . . . . ?
N4 N5 C4 C3 0.7(4) . . . . ?
N10 C3 C4 N5 179.9(3) . . . . ?
N11 C3 C4 N5 0.5(5) . . . . ?
N10 C3 C4 C5 0.2(5) . . . . ?
N11 C3 C4 C5 -179.2(3) . . . . ?
N8 N9 C5 N6 -0.4(4) . . . . ?
N8 N9 C5 C4 -179.5(3) . . . . ?
N7 N6 C5 N9 0.2(4) . . . . ?
N7 N6 C5 C4 179.3(3) . . . . ?
N5 C4 C5 N9 177.5(3) . . . . ?
C3 C4 C5 N9 -2.8(5) . . . . ?
N5 C4 C5 N6 -1.6(5) . . . . ?
C3 C4 C5 N6 178.2(3) . . . . ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.106



####################################################################### 
# 
# 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_0921FSBC271_0m
_database_code_depnum_ccdc_archive 'CCDC 2033556'
loop_
_audit_author_name
_audit_author_address
'Shangbiao Feng'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2021-04-27 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            'C5 H9 N9 O3 S'
_chemical_formula_weight         275.27

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.5017(5)
_cell_length_b                   10.4256(6)
_cell_length_c                   12.9711(7)
_cell_angle_alpha                72.499(2)
_cell_angle_beta                 84.501(2)
_cell_angle_gamma                65.426(2)
_cell_volume                     1113.82(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    2506
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.72

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.312
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11734
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.243
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             4428
_reflns_number_gt                2907
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0534P)²+0.3847P] 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         4428
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1393
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
S1 S 0.81160(11) 0.23427(11) 0.18561(7) 0.0418(3) Uani 1 1 d . . . . .
S2 S 0.57386(10) 0.75458(10) 0.84787(7) 0.0370(2) Uani 1 1 d . . . . .
O5 O 0.6030(3) 0.7268(3) 0.73847(17) 0.0390(6) Uani 1 1 d . . . . .
O6 O 0.9031(3) 0.2568(3) 0.26157(17) 0.0430(6) Uani 1 1 d . . . . .
N1 N 0.0381(3) 0.1534(3) 0.4617(2) 0.0300(6) Uani 1 1 d . . . A 1
H1N H -0.0172 0.1470 0.4143 0.036 Uiso 1 1 calc R U . A 1
N2 N 0.0909(3) 0.0549(3) 0.5590(2) 0.0336(7) Uani 1 1 d . . . A 1
N3 N 0.1654(3) 0.1045(3) 0.6041(2) 0.0331(6) Uani 1 1 d . . . A 1
N4 N 0.1628(3) 0.2355(3) 0.5373(2) 0.0298(6) Uani 1 1 d . . . A 1
N5 N 0.1706(3) 0.5012(3) 0.4159(2) 0.0294(6) Uani 1 1 d . . . A 1
N6 N 0.1813(3) 0.6307(3) 0.3713(2) 0.0308(6) Uani 1 1 d . . . A 1
H6N H 0.2326 0.6617 0.4040 0.037 Uiso 1 1 calc R U . A 1
N7 N 0.1114(3) 0.7087(3) 0.2765(2) 0.0311(6) Uani 1 1 d . . . A 1
N8 N -0.0407(3) 0.6674(3) 0.1616(2) 0.0347(7) Uani 1 1 d . . . A 1
N9 N 0.0459(3) 0.3781(3) 0.35807(19) 0.0303(6) Uani 1 1 d . . . A 1
H9N H -0.0071 0.3787 0.3057 0.036 Uiso 1 1 calc R U . A 1
O1 O -0.0788(3) 0.5740(3) 0.14755(17) 0.0415(6) Uani 1 1 d . . . A 1
O2 O -0.0763(3) 0.7914(3) 0.09922(18) 0.0477(7) Uani 1 1 d . . . A 1
C3 C 0.0831(3) 0.2622(3) 0.4488(2) 0.0274(7) Uani 1 1 d . . . A 1
C4 C 0.0861(4) 0.4945(4) 0.3431(2) 0.0282(7) Uani 1 1 d . . . A 1
C5 C 0.0498(4) 0.6234(4) 0.2574(2) 0.0304(7) Uani 1 1 d . . . A 1
N10 N 0.4636(3) 0.8438(3) 0.5363(2) 0.0317(6) Uani 1 1 d . . . B 2
H10 H 0.5198 0.8488 0.5839 0.038 Uiso 1 1 calc R U . B 2
N11 N 0.4094(3) 0.9443(3) 0.4399(2) 0.0346(7) Uani 1 1 d . . . B 2
N12 N 0.3336(3) 0.8969(3) 0.3943(2) 0.0337(6) Uani 1 1 d . . . B 2
N13 N 0.3359(3) 0.7652(3) 0.4597(2) 0.0307(6) Uani 1 1 d . . . B 2
N14 N 0.4562(3) 0.6174(3) 0.6383(2) 0.0307(6) Uani 1 1 d . . . B 2
H14N H 0.5122 0.6143 0.6900 0.037 Uiso 1 1 calc R U . B 2
N15 N 0.3284(3) 0.4983(3) 0.5790(2) 0.0302(6) Uani 1 1 d . . . B 2
N16 N 0.3123(3) 0.3716(3) 0.6250(2) 0.0310(6) Uani 1 1 d . . . B 2
H16N H 0.2597 0.3419 0.5922 0.037 Uiso 1 1 calc R U . B 2
N17 N 0.3783(3) 0.2942(3) 0.7206(2) 0.0325(6) Uani 1 1 d . . . B 2
N18 N 0.5305(3) 0.3319(3) 0.8374(2) 0.0388(7) Uani 1 1 d . . . B 2
O3 O 0.5800(3) 0.4189(3) 0.84870(18) 0.0453(6) Uani 1 1 d . . . B 2
O4 O 0.5524(4) 0.2127(3) 0.90358(19) 0.0594(8) Uani 1 1 d . . . B 2
C6 C 0.4433(4) 0.3768(4) 0.7401(2) 0.0310(7) Uani 1 1 d . . . B 2
C7 C 0.4124(4) 0.5039(4) 0.6531(2) 0.0287(7) Uani 1 1 d . . . B 2
C8 C 0.4179(3) 0.7353(3) 0.5478(2) 0.0273(7) Uani 1 1 d . . . B 2
C1 C 0.7898(5) 0.3764(5) 0.0628(3) 0.0521(10) Uani 1 1 d . . . . .
H1A H 0.7225 0.4719 0.0739 0.078 Uiso 1 1 calc R U . . .
H1B H 0.7433 0.3597 0.0065 0.078 Uiso 1 1 calc R U . . .
H1C H 0.8915 0.3757 0.0404 0.078 Uiso 1 1 calc R U . . .
C2 C 0.9414(5) 0.0836(4) 0.1403(3) 0.0563(11) Uani 1 1 d . . . . .
H2A H 1.0320 0.1023 0.1102 0.084 Uiso 1 1 calc R U . . .
H2B H 0.8895 0.0716 0.0844 0.084 Uiso 1 1 calc R U . . .
H2C H 0.9746 -0.0064 0.2013 0.084 Uiso 1 1 calc R U . . .
C9 C 0.7483(4) 0.7567(5) 0.8838(3) 0.0584(12) Uani 1 1 d . . . . .
H9A H 0.8323 0.6585 0.8944 0.088 Uiso 1 1 calc R U . . .
H9B H 0.7349 0.7847 0.9509 0.088 Uiso 1 1 calc R U . . .
H9C H 0.7742 0.8281 0.8258 0.088 Uiso 1 1 calc R U . . .
C10 C 0.4574(4) 0.9459(4) 0.8230(3) 0.0448(9) Uani 1 1 d . . . . .
H10A H 0.5127 1.0022 0.7773 0.067 Uiso 1 1 calc R U . . .
H10B H 0.4352 0.9700 0.8919 0.067 Uiso 1 1 calc R U . . .
H10C H 0.3600 0.9710 0.7863 0.067 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
S1 O6 1.502(2) . ?
S1 C2 1.771(4) . ?
S1 C1 1.778(4) . ?
S2 O5 1.510(2) . ?
S2 C9 1.775(4) . ?
S2 C10 1.776(4) . ?
N1 C3 1.331(4) . ?
N1 N2 1.346(3) . ?
N1 H1N 0.8800 . ?
N2 N3 1.295(3) . ?
N3 N4 1.372(4) . ?
N4 C3 1.329(4) . ?
N5 C4 1.331(4) . ?
N5 N6 1.342(3) . ?
N6 N7 1.312(3) . ?
N6 H6N 0.8800 . ?
N7 C5 1.337(4) . ?
N8 O2 1.225(3) . ?
N8 O1 1.236(3) . ?
N8 C5 1.424(4) . ?
N9 C3 1.356(4) . ?
N9 C4 1.374(4) . ?
N9 H9N 0.8800 . ?
C4 C5 1.396(4) . ?
N10 C8 1.336(4) . ?
N10 N11 1.346(4) . ?
N10 H10 0.8800 . ?
N11 N12 1.291(4) . ?
N12 N13 1.372(4) . ?
N13 C8 1.328(4) . ?
N14 C8 1.365(4) . ?
N14 C7 1.367(4) . ?
N14 H14N 0.8800 . ?
N15 C7 1.334(4) . ?
N15 N16 1.342(3) . ?
N16 N17 1.307(3) . ?
N16 H16N 0.8800 . ?
N17 C6 1.338(4) . ?
N18 O4 1.225(4) . ?
N18 O3 1.230(3) . ?
N18 C6 1.422(4) . ?
C6 C7 1.399(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 S1 C2 106.64(18) . . ?
O6 S1 C1 105.45(16) . . ?
C2 S1 C1 97.99(19) . . ?
O5 S2 C9 104.45(17) . . ?
O5 S2 C10 106.14(15) . . ?
C9 S2 C10 97.27(19) . . ?
C3 N1 N2 109.0(2) . . ?
C3 N1 H1N 125.5 . . ?
N2 N1 H1N 125.5 . . ?
N3 N2 N1 106.5(2) . . ?
N2 N3 N4 110.6(2) . . ?
C3 N4 N3 105.3(2) . . ?
C4 N5 N6 103.6(2) . . ?
N7 N6 N5 116.6(2) . . ?
N7 N6 H6N 121.7 . . ?
N5 N6 H6N 121.7 . . ?
N6 N7 C5 102.2(2) . . ?
O2 N8 O1 124.0(3) . . ?
O2 N8 C5 120.1(3) . . ?
O1 N8 C5 115.9(3) . . ?
C3 N9 C4 123.8(3) . . ?
C3 N9 H9N 118.1 . . ?
C4 N9 H9N 118.1 . . ?
N4 C3 N1 108.6(3) . . ?
N4 C3 N9 129.3(3) . . ?
N1 C3 N9 122.1(3) . . ?
N5 C4 N9 122.6(3) . . ?
N5 C4 C5 107.3(3) . . ?
N9 C4 C5 130.1(3) . . ?
N7 C5 C4 110.3(3) . . ?
N7 C5 N8 121.6(3) . . ?
C4 C5 N8 128.0(3) . . ?
C8 N10 N11 108.8(2) . . ?
C8 N10 H10 125.6 . . ?
N11 N10 H10 125.6 . . ?
N12 N11 N10 106.7(2) . . ?
N11 N12 N13 110.7(2) . . ?
C8 N13 N12 105.3(2) . . ?
C8 N14 C7 123.6(3) . . ?
C8 N14 H14N 118.2 . . ?
C7 N14 H14N 118.2 . . ?
C7 N15 N16 103.2(2) . . ?
N17 N16 N15 117.0(2) . . ?
N17 N16 H16N 121.5 . . ?
N15 N16 H16N 121.5 . . ?
N16 N17 C6 102.3(2) . . ?
O4 N18 O3 124.2(3) . . ?
O4 N18 C6 119.9(3) . . ?
O3 N18 C6 115.9(3) . . ?
N17 C6 C7 110.1(3) . . ?
N17 C6 N18 121.4(3) . . ?
C7 C6 N18 128.5(3) . . ?
N15 C7 N14 122.6(3) . . ?
N15 C7 C6 107.4(3) . . ?
N14 C7 C6 130.0(3) . . ?
N13 C8 N10 108.5(3) . . ?
N13 C8 N14 129.7(3) . . ?
N10 C8 N14 121.8(3) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S2 C9 H9A 109.5 . . ?
S2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S2 C10 H10A 109.5 . . ?
S2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 N2 N3 0.5(4) . . . . ?
N1 N2 N3 N4 -0.2(3) . . . . ?
N2 N3 N4 C3 -0.2(3) . . . . ?
C4 N5 N6 N7 0.2(4) . . . . ?
N5 N6 N7 C5 0.0(4) . . . . ?
N3 N4 C3 N1 0.6(3) . . . . ?
N3 N4 C3 N9 179.5(3) . . . . ?
N2 N1 C3 N4 -0.7(4) . . . . ?
N2 N1 C3 N9 -179.7(3) . . . . ?
C4 N9 C3 N4 -0.8(5) . . . . ?
C4 N9 C3 N1 178.0(3) . . . . ?
N6 N5 C4 N9 -179.2(3) . . . . ?
N6 N5 C4 C5 -0.2(3) . . . . ?
C3 N9 C4 N5 2.3(5) . . . . ?
C3 N9 C4 C5 -176.4(3) . . . . ?
N6 N7 C5 C4 -0.2(4) . . . . ?
N6 N7 C5 N8 179.0(3) . . . . ?
N5 C4 C5 N7 0.3(4) . . . . ?
N9 C4 C5 N7 179.1(3) . . . . ?
N5 C4 C5 N8 -178.8(3) . . . . ?
N9 C4 C5 N8 0.0(6) . . . . ?
O2 N8 C5 N7 -7.0(5) . . . . ?
O1 N8 C5 N7 173.2(3) . . . . ?
O2 N8 C5 C4 172.0(3) . . . . ?
O1 N8 C5 C4 -7.8(5) . . . . ?
C8 N10 N11 N12 -0.3(4) . . . . ?
N10 N11 N12 N13 0.2(3) . . . . ?
N11 N12 N13 C8 0.0(3) . . . . ?
C7 N15 N16 N17 -0.5(4) . . . . ?
N15 N16 N17 C6 0.3(4) . . . . ?
N16 N17 C6 C7 0.1(4) . . . . ?
N16 N17 C6 N18 -179.4(3) . . . . ?
O4 N18 C6 N17 2.9(5) . . . . ?
O3 N18 C6 N17 -177.4(3) . . . . ?
O4 N18 C6 C7 -176.5(3) . . . . ?
O3 N18 C6 C7 3.2(5) . . . . ?
N16 N15 C7 N14 179.8(3) . . . . ?
N16 N15 C7 C6 0.6(3) . . . . ?
C8 N14 C7 N15 0.4(5) . . . . ?
C8 N14 C7 C6 179.5(3) . . . . ?
N17 C6 C7 N15 -0.5(4) . . . . ?
N18 C6 C7 N15 179.0(3) . . . . ?
N17 C6 C7 N14 -179.7(3) . . . . ?
N18 C6 C7 N14 -0.2(6) . . . . ?
N12 N13 C8 N10 -0.1(3) . . . . ?
N12 N13 C8 N14 -179.8(3) . . . . ?
N11 N10 C8 N13 0.3(4) . . . . ?
N11 N10 C8 N14 180.0(3) . . . . ?
C7 N14 C8 N13 -0.1(5) . . . . ?
C7 N14 C8 N10 -179.7(3) . . . . ?

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
C10 H10A N17 0.98 2.65 3.246(4) 119.2 1_565
C2 H2C N7 0.98 2.60 3.486(5) 150.5 1_645
C1 H1B O3 0.98 2.46 3.387(4) 158.5 1_554
N14 H14N O3 0.88 2.33 2.882(3) 120.6 .
N14 H14N O5 0.88 1.98 2.737(3) 144.1 .
N10 H10 N11 0.88 2.44 3.022(4) 123.7 2_676
N10 H10 O5 0.88 2.05 2.742(3) 134.9 .
N9 H9N O1 0.88 2.33 2.878(3) 120.7 .
N9 H9N O6 0.88 2.03 2.776(3) 142.5 1_455
N1 H1N N2 0.88 2.40 2.987(4) 124.0 2_556
N1 H1N O6 0.88 2.00 2.712(3) 136.7 1_455

_refine_diff_density_max         0.739
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.065



####################################################################### 
# 
# 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_FSBA851_0m
_database_code_depnum_ccdc_archive 'CCDC 2033571'
loop_
_audit_author_name
_audit_author_address
'Shangbiao Feng'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H2 Cl N7 O2'
_chemical_formula_weight         215.58

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   5.6820(19)
_cell_length_b                   8.178(3)
_cell_length_c                   16.188(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.565(4)
_cell_angle_gamma                90
_cell_volume                     748.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1333
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.06

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.496
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.961
_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            4354
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.528
_diffrn_reflns_theta_max         27.135
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1648
_reflns_number_gt                1367
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0600P)²] 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         1648
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cl1 Cl 0.29930(9) 0.82176(7) 0.51269(3) 0.04152(19) Uani 1 1 d . . . . .
O1 O 1.0349(3) 0.51613(19) 0.15116(8) 0.0453(4) Uani 1 1 d . . . . .
N1 N 0.9970(3) 0.52097(19) 0.22389(9) 0.0307(4) Uani 1 1 d . . . . .
N2 N 0.6298(3) 0.66254(19) 0.18847(9) 0.0317(4) Uani 1 1 d . . . . .
O2 O 1.1293(3) 0.46221(18) 0.28113(9) 0.0436(4) Uani 1 1 d . . . . .
N3 N 0.4622(3) 0.7337(2) 0.22366(9) 0.0330(4) Uani 1 1 d . . . . .
N4 N 0.5206(3) 0.71540(18) 0.30687(9) 0.0272(3) Uani 1 1 d . . . . .
N5 N 0.3820(3) 0.77566(18) 0.36199(9) 0.0302(4) Uani 1 1 d . . . . .
N6 N 0.8105(3) 0.59887(17) 0.40459(8) 0.0266(3) Uani 1 1 d . . . . .
N7 N 0.7517(3) 0.6367(2) 0.54189(9) 0.0355(4) Uani 1 1 d . . . . .
H7A H 0.877373 0.581316 0.556681 0.043 Uiso 1 1 calc R U . . .
H7B H 0.669416 0.676885 0.578898 0.043 Uiso 1 1 calc R U . . .
C1 C 0.7905(3) 0.5998(2) 0.24673(10) 0.0264(4) Uani 1 1 d . . . . .
C2 C 0.7255(3) 0.6302(2) 0.32528(10) 0.0238(4) Uani 1 1 d . . . . .
C3 C 0.6847(3) 0.6603(2) 0.46197(10) 0.0267(4) Uani 1 1 d . . . . .
C4 C 0.4651(3) 0.7503(2) 0.43804(11) 0.0276(4) Uani 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
Cl1 C4 1.7060(19) . ?
O1 N1 1.2177(19) . ?
N1 O2 1.2327(19) . ?
N1 C1 1.419(2) . ?
N2 N3 1.295(2) . ?
N2 C1 1.349(2) . ?
N3 N4 1.364(2) . ?
N4 N5 1.340(2) . ?
N4 C2 1.365(2) . ?
N5 C4 1.292(2) . ?
N6 C3 1.325(2) . ?
N6 C2 1.352(2) . ?
N7 C3 1.327(2) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
C1 C2 1.381(2) . ?
C3 C4 1.468(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 N1 O2 124.20(17) . . ?
O1 N1 C1 119.66(15) . . ?
O2 N1 C1 116.14(14) . . ?
N3 N2 C1 109.91(14) . . ?
N2 N3 N4 105.44(14) . . ?
N5 N4 N3 120.98(14) . . ?
N5 N4 C2 125.91(14) . . ?
N3 N4 C2 113.10(15) . . ?
C4 N5 N4 113.03(15) . . ?
C3 N6 C2 115.26(15) . . ?
C3 N7 H7A 120.0 . . ?
C3 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
N2 C1 C2 110.61(16) . . ?
N2 C1 N1 120.76(15) . . ?
C2 C1 N1 128.59(15) . . ?
N6 C2 N4 121.52(15) . . ?
N6 C2 C1 137.55(17) . . ?
N4 C2 C1 100.93(14) . . ?
N6 C3 N7 120.36(16) . . ?
N6 C3 C4 120.51(15) . . ?
N7 C3 C4 119.10(16) . . ?
N5 C4 C3 123.71(17) . . ?
N5 C4 Cl1 116.36(14) . . ?
C3 C4 Cl1 119.90(13) . . ?

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
C1 N2 N3 N4 0.26(19) . . . . ?
N2 N3 N4 N5 -179.88(15) . . . . ?
N2 N3 N4 C2 -0.8(2) . . . . ?
N3 N4 N5 C4 -178.83(15) . . . . ?
C2 N4 N5 C4 2.2(3) . . . . ?
N3 N2 C1 C2 0.3(2) . . . . ?
N3 N2 C1 N1 -177.50(15) . . . . ?
O1 N1 C1 N2 3.2(3) . . . . ?
O2 N1 C1 N2 -177.43(16) . . . . ?
O1 N1 C1 C2 -174.17(17) . . . . ?
O2 N1 C1 C2 5.2(3) . . . . ?
C3 N6 C2 N4 -1.7(2) . . . . ?
C3 N6 C2 C1 177.6(2) . . . . ?
N5 N4 C2 N6 -0.5(3) . . . . ?
N3 N4 C2 N6 -179.50(15) . . . . ?
N5 N4 C2 C1 179.98(16) . . . . ?
N3 N4 C2 C1 0.95(19) . . . . ?
N2 C1 C2 N6 179.8(2) . . . . ?
N1 C1 C2 N6 -2.6(3) . . . . ?
N2 C1 C2 N4 -0.77(19) . . . . ?
N1 C1 C2 N4 176.86(17) . . . . ?
C2 N6 C3 N7 179.84(16) . . . . ?
C2 N6 C3 C4 2.0(2) . . . . ?
N4 N5 C4 C3 -1.8(3) . . . . ?
N4 N5 C4 Cl1 -179.61(12) . . . . ?
N6 C3 C4 N5 -0.3(3) . . . . ?
N7 C3 C4 N5 -178.09(17) . . . . ?
N6 C3 C4 Cl1 177.47(13) . . . . ?
N7 C3 C4 Cl1 -0.4(2) . . . . ?

_refine_diff_density_max         0.266
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_yy
_database_code_depnum_ccdc_archive 'CCDC 2033557'
loop_
_audit_author_name
_audit_author_address
'Shangbiao Feng'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H2 N8 O2'
_chemical_formula_weight         206.15

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

_cell_length_a                   5.348(10)
_cell_length_b                   9.841(19)
_cell_length_c                   14.02(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     738(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    214
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      16.66

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_F_000             416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.152
_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            4421
_diffrn_reflns_av_unetI/netI     0.2304
_diffrn_reflns_av_R_equivalents  0.1407
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.906
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1675
_reflns_number_gt                662
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.678
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -5(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1675
_refine_ls_number_parameters     137
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2062
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.1942
_refine_ls_wR_factor_gt          0.1433
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_restrained_S_all      0.906
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002

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
O1 O 0.4690(14) -0.1658(6) -0.1126(4) 0.065(2) Uani 1 1 d . . . . .
O2 O 0.3500(13) -0.1547(6) 0.0344(4) 0.0606(19) Uani 1 1 d . . . . .
N1 N 0.4826(17) -0.1206(7) -0.0307(6) 0.051(2) Uani 1 1 d . . . . .
N2 N 0.8633(16) -0.0025(7) -0.0701(5) 0.052(2) Uani 1 1 d . . . . .
N3 N 1.0053(16) 0.0949(7) -0.0346(5) 0.0496(18) Uani 1 1 d . . . . .
N4 N 0.8918(14) 0.1323(7) 0.0471(5) 0.0421(18) Uani 1 1 d . . . . .
N5 N 0.9836(14) 0.2333(6) 0.0993(5) 0.0435(18) Uani 1 1 d . . . . .
N6 N 0.5401(14) 0.0882(6) 0.1421(5) 0.0438(19) Uani 1 1 d . . . . .
N7 N 0.4975(15) 0.2247(7) 0.2724(4) 0.053(2) Uani 1 1 d . . . . .
H7A H 0.359592 0.184177 0.286055 0.063 Uiso 1 1 calc R U . . .
H7B H 0.551535 0.289226 0.308194 0.063 Uiso 1 1 calc R U . . .
N8 N 0.9791(16) 0.4586(8) 0.2775(6) 0.064(2) Uani 1 1 d . . . . .
C1 C 0.6248(9) 0.1881(7) 0.1972(5) 0.042(2) Uani 1 1 d D . . . .
C2 C 0.8504(7) 0.2575(3) 0.1719(5) 0.041(2) Uani 1 1 d D . . . .
C3 C 0.6819(17) 0.0608(8) 0.0660(6) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.6731(19) -0.0242(8) -0.0101(6) 0.043(2) Uani 1 1 d . . . . .
C5 C 0.9288(15) 0.3700(5) 0.2292(4) 0.046(2) Uani 1 1 d 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
O1 N1 1.233(8) . ?
O2 N1 1.204(9) . ?
N1 C4 1.421(11) . ?
N2 N3 1.320(10) . ?
N2 C4 1.337(11) . ?
N3 N4 1.347(9) . ?
N4 N5 1.329(8) . ?
N4 C3 1.351(10) . ?
N5 C2 1.264(8) . ?
N6 C1 1.330(8) . ?
N6 C3 1.336(10) . ?
N7 C1 1.305(9) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N8 C5 1.136(9) . ?
C1 C2 1.431(5) . ?
C2 C5 1.431(5) . ?
C3 C4 1.357(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 N1 O1 124.8(8) . . ?
O2 N1 C4 117.1(7) . . ?
O1 N1 C4 118.1(8) . . ?
N3 N2 C4 108.5(7) . . ?
N2 N3 N4 105.0(7) . . ?
N5 N4 N3 120.4(7) . . ?
N5 N4 C3 126.0(7) . . ?
N3 N4 C3 113.5(7) . . ?
C2 N5 N4 112.1(6) . . ?
C1 N6 C3 114.8(7) . . ?
C1 N7 H7A 120.0 . . ?
C1 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
N7 C1 N6 119.7(6) . . ?
N7 C1 C2 120.6(6) . . ?
N6 C1 C2 119.7(6) . . ?
N5 C2 C1 125.8(6) . . ?
N5 C2 C5 115.6(5) . . ?
C1 C2 C5 118.4(6) . . ?
N6 C3 N4 121.5(7) . . ?
N6 C3 C4 137.1(8) . . ?
N4 C3 C4 101.3(8) . . ?
N2 C4 C3 111.7(8) . . ?
N2 C4 N1 121.7(8) . . ?
C3 C4 N1 126.5(9) . . ?
N8 C5 C2 176.2(9) . . ?

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
C4 N2 N3 N4 -1.2(9) . . . . ?
N2 N3 N4 N5 -177.5(7) . . . . ?
N2 N3 N4 C3 0.7(9) . . . . ?
N3 N4 N5 C2 178.1(6) . . . . ?
C3 N4 N5 C2 0.1(10) . . . . ?
C3 N6 C1 N7 178.7(7) . . . . ?
C3 N6 C1 C2 0.7(9) . . . . ?
N4 N5 C2 C1 -0.6(9) . . . . ?
N4 N5 C2 C5 -176.7(5) . . . . ?
N7 C1 C2 N5 -177.7(6) . . . . ?
N6 C1 C2 N5 0.3(9) . . . . ?
N7 C1 C2 C5 -1.8(9) . . . . ?
N6 C1 C2 C5 176.2(6) . . . . ?
C1 N6 C3 N4 -1.2(11) . . . . ?
C1 N6 C3 C4 -177.2(9) . . . . ?
N5 N4 C3 N6 0.9(12) . . . . ?
N3 N4 C3 N6 -177.2(7) . . . . ?
N5 N4 C3 C4 178.1(7) . . . . ?
N3 N4 C3 C4 0.0(9) . . . . ?
N3 N2 C4 C3 1.3(10) . . . . ?
N3 N2 C4 N1 177.8(7) . . . . ?
N6 C3 C4 N2 175.7(9) . . . . ?
N4 C3 C4 N2 -0.8(9) . . . . ?
N6 C3 C4 N1 -0.6(16) . . . . ?
N4 C3 C4 N1 -177.1(8) . . . . ?
O2 N1 C4 N2 164.7(7) . . . . ?
O1 N1 C4 N2 -13.4(12) . . . . ?
O2 N1 C4 C3 -19.4(13) . . . . ?
O1 N1 C4 C3 162.6(8) . . . . ?

_refine_diff_density_max         0.251
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_FSBA85_0m
_database_code_depnum_ccdc_archive 'CCDC 2013573'
loop_
_audit_author_name
_audit_author_address
'Shangbiao Feng' 'Beijing Institute of Technology'
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H2 N10 O2'
_chemical_formula_weight         222.16

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                   13.700(5)
_cell_length_b                   4.2254(16)
_cell_length_c                   14.004(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.885(5)
_cell_angle_gamma                90
_cell_volume                     807.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    873
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      22.85

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_F_000             448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.153
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.986
_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            4652
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.996
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1845
_reflns_number_gt                1274
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0800P)²] 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         1845
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1601
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O1 O 0.84887(12) 0.5178(5) 0.66815(12) 0.0497(5) Uani 1 1 d . . . . .
O2 O 0.71546(15) 0.2436(5) 0.65107(14) 0.0631(6) Uani 1 1 d . . . . .
N1 N 0.77389(14) 0.4323(5) 0.62231(13) 0.0374(5) Uani 1 1 d . . . . .
N2 N 0.81273(14) 0.7656(4) 0.49132(14) 0.0388(5) Uani 1 1 d . . . . .
N3 N 0.78015(14) 0.8281(5) 0.40329(14) 0.0406(5) Uani 1 1 d . . . . .
N4 N 0.69818(13) 0.6486(4) 0.38491(13) 0.0317(4) Uani 1 1 d . . . . .
N5 N 0.64576(13) 0.6606(4) 0.29902(13) 0.0350(5) Uani 1 1 d . . . . .
N6 N 0.59567(12) 0.2864(4) 0.45833(13) 0.0311(4) Uani 1 1 d . . . . .
N7 N 0.50624(14) 0.4547(5) 0.21243(13) 0.0408(5) Uani 1 1 d . . . . .
N8 N 0.52862(14) 0.6274(5) 0.14398(15) 0.0388(5) Uani 1 1 d . . . . .
N9 N 0.53859(17) 0.7661(6) 0.07913(17) 0.0561(6) Uani 1 1 d . . . . .
N10 N 0.45920(14) 0.1212(4) 0.36393(14) 0.0377(5) Uani 1 1 d . . . . .
H10A H 0.440605 0.009496 0.410417 0.045 Uiso 1 1 calc R U . . .
H10B H 0.424553 0.124605 0.309770 0.045 Uiso 1 1 calc R U . . .
C1 C 0.75240(15) 0.5537(5) 0.52827(16) 0.0327(5) Uani 1 1 d . . . . .
C2 C 0.67625(15) 0.4732(5) 0.46117(15) 0.0285(5) Uani 1 1 d . . . . .
C3 C 0.54111(15) 0.2877(5) 0.37575(15) 0.0297(5) Uani 1 1 d . . . . .
C4 C 0.56964(16) 0.4780(5) 0.29447(15) 0.0315(5) Uani 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
O1 N1 1.219(3) . ?
O2 N1 1.222(3) . ?
N1 C1 1.421(3) . ?
N2 N3 1.302(3) . ?
N2 C1 1.351(3) . ?
N3 N4 1.361(3) . ?
N4 N5 1.348(3) . ?
N4 C2 1.354(3) . ?
N5 C4 1.294(3) . ?
N6 C3 1.322(3) . ?
N6 C2 1.355(3) . ?
N7 N8 1.263(3) . ?
N7 C4 1.384(3) . ?
N8 N9 1.099(3) . ?
N10 C3 1.323(3) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
C1 C2 1.386(3) . ?
C3 C4 1.473(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 N1 O2 124.5(2) . . ?
O1 N1 C1 118.7(2) . . ?
O2 N1 C1 116.82(19) . . ?
N3 N2 C1 109.00(17) . . ?
N2 N3 N4 106.06(17) . . ?
N5 N4 C2 125.94(18) . . ?
N5 N4 N3 121.05(17) . . ?
C2 N4 N3 112.98(18) . . ?
C4 N5 N4 112.77(18) . . ?
C3 N6 C2 114.94(18) . . ?
N8 N7 C4 114.41(19) . . ?
N9 N8 N7 172.1(3) . . ?
C3 N10 H10A 120.0 . . ?
C3 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
N2 C1 C2 110.65(19) . . ?
N2 C1 N1 120.60(19) . . ?
C2 C1 N1 128.7(2) . . ?
N4 C2 N6 122.03(19) . . ?
N4 C2 C1 101.29(18) . . ?
N6 C2 C1 136.7(2) . . ?
N6 C3 N10 121.16(19) . . ?
N6 C3 C4 120.69(19) . . ?
N10 C3 C4 118.14(19) . . ?
N5 C4 N7 121.97(19) . . ?
N5 C4 C3 123.6(2) . . ?
N7 C4 C3 114.43(19) . . ?

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
C1 N2 N3 N4 -0.6(2) . . . . ?
N2 N3 N4 N5 179.39(18) . . . . ?
N2 N3 N4 C2 1.1(2) . . . . ?
C2 N4 N5 C4 -1.1(3) . . . . ?
N3 N4 N5 C4 -179.2(2) . . . . ?
N3 N2 C1 C2 -0.1(3) . . . . ?
N3 N2 C1 N1 176.86(19) . . . . ?
O1 N1 C1 N2 -1.6(3) . . . . ?
O2 N1 C1 N2 179.4(2) . . . . ?
O1 N1 C1 C2 174.8(2) . . . . ?
O2 N1 C1 C2 -4.3(3) . . . . ?
N5 N4 C2 N6 -0.4(3) . . . . ?
N3 N4 C2 N6 177.86(18) . . . . ?
N5 N4 C2 C1 -179.30(19) . . . . ?
N3 N4 C2 C1 -1.1(2) . . . . ?
C3 N6 C2 N4 0.4(3) . . . . ?
C3 N6 C2 C1 178.8(2) . . . . ?
N2 C1 C2 N4 0.7(2) . . . . ?
N1 C1 C2 N4 -176.0(2) . . . . ?
N2 C1 C2 N6 -178.0(2) . . . . ?
N1 C1 C2 N6 5.4(4) . . . . ?
C2 N6 C3 N10 -178.49(18) . . . . ?
C2 N6 C3 C4 0.9(3) . . . . ?
N4 N5 C4 N7 -179.77(19) . . . . ?
N4 N5 C4 C3 2.4(3) . . . . ?
N8 N7 C4 N5 -0.7(3) . . . . ?
N8 N7 C4 C3 177.36(18) . . . . ?
N6 C3 C4 N5 -2.5(3) . . . . ?
N10 C3 C4 N5 176.9(2) . . . . ?
N6 C3 C4 N7 179.49(19) . . . . ?
N10 C3 C4 N7 -1.1(3) . . . . ?

_refine_diff_density_max         0.231
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_200908_fsb_c25_0m
_database_code_depnum_ccdc_archive 'CCDC 2033555'
loop_
_audit_author_name
_audit_author_address
'Shangbiao Feng'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H16 Na2 O8, 2(C3 H2 N9 O2)'
_chemical_formula_sum            'C6 H20 N18 Na2 O12'
_chemical_formula_weight         582.38
_chemical_melting_point          ?
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'
Na Na 0.0362 0.0249 '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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'
'-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                   11.5770(6)
_cell_length_b                   12.9948(8)
_cell_length_c                   30.5442(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4595.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1434 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.9292.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            53201
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.106
_diffrn_reflns_theta_min         2.207
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4310
_reflns_number_total             5068
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5068
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+3.3337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1029
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H,H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O7-H7A
 0.88 with sigma of 0.02
 O7-H7B
 0.88 with sigma of 0.02
 O2-H2A
 0.88 with sigma of 0.02
 O2-H2B
 0.88 with sigma of 0.02
 O1-H1B
 0.88 with sigma of 0.02
 O1-H1A
 0.88 with sigma of 0.02
 O3-H3B
 0.88 with sigma of 0.02
 O3-H3A
 0.88 with sigma of 0.02
 O4-H4B
 0.88 with sigma of 0.02
3.a Rotating group:
 O4(H4A), O5(H5A,H5B), O6(H6A,H6B), O8(H8A,H8B)
3.b X=CH2 refined with riding coordinates:
 N9(H9A,H9B), N18(H18A,H18B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Na1 Na 0.27330(6) 0.65760(5) 0.43808(2) 0.02493(16) Uani 1 1 d . . . . .
Na2 Na 0.14525(5) 0.41898(5) 0.44396(2) 0.02119(15) Uani 1 1 d . . . . .
O1 O 0.38810(11) 0.77061(10) 0.39536(4) 0.0250(3) Uani 1 1 d D . . . .
O2 O 0.27543(11) 0.50289(11) 0.39503(4) 0.0260(3) Uani 1 1 d D . . . .
O3 O 0.16774(10) 0.56358(10) 0.49200(4) 0.0230(3) Uani 1 1 d D . . . .
O4 O 0.09677(12) 0.70383(12) 0.40554(4) 0.0357(3) Uani 1 1 d D . . . .
H4A H 0.049543 0.650515 0.405169 0.053 Uiso 1 1 d GR . . . .
O5 O 0.44426(10) 0.62393(10) 0.47844(4) 0.0256(3) Uani 1 1 d . . . . .
H5A H 0.490709 0.582655 0.463360 0.038 Uiso 1 1 d GR . . . .
H5B H 0.428140 0.587742 0.502360 0.038 Uiso 1 1 d GR . . . .
O6 O -0.01742(11) 0.50213(11) 0.41084(4) 0.0336(3) Uani 1 1 d . . . . .
H6A H -0.082033 0.471776 0.419076 0.050 Uiso 1 1 d GR . . . .
H6B H -0.015826 0.493050 0.382245 0.050 Uiso 1 1 d GR . . . .
O7 O 0.30155(11) 0.32385(11) 0.47067(4) 0.0286(3) Uani 1 1 d D . . . .
O8 O 0.03828(10) 0.33092(10) 0.49961(4) 0.0237(3) Uani 1 1 d . . . . .
H8A H 0.078871 0.328054 0.524459 0.035 Uiso 1 1 d GR . . . .
H8B H 0.028553 0.264652 0.492550 0.035 Uiso 1 1 d GR . . . .
O9 O 0.61762(12) 0.76479(12) 0.18453(4) 0.0354(3) Uani 1 1 d . . . . .
O10 O 0.80129(11) 0.77273(12) 0.20055(4) 0.0339(3) Uani 1 1 d . . . . .
N1 N 0.81872(12) 0.71291(12) 0.38213(4) 0.0225(3) Uani 1 1 d . . . . .
N2 N 0.80842(12) 0.69919(12) 0.42578(5) 0.0252(3) Uani 1 1 d . . . . .
N3 N 0.69953(12) 0.70542(12) 0.43721(5) 0.0247(3) Uani 1 1 d . . . . .
N4 N 0.63308(12) 0.72343(12) 0.40164(4) 0.0224(3) Uani 1 1 d . . . . .
N5 N 0.67972(11) 0.74244(11) 0.32545(4) 0.0187(3) Uani 1 1 d . . . . .
N6 N 0.56442(12) 0.74678(12) 0.31303(5) 0.0242(3) Uani 1 1 d . . . . .
N7 N 0.56257(12) 0.75623(12) 0.27106(4) 0.0239(3) Uani 1 1 d . . . . .
N8 N 0.69809(12) 0.76591(12) 0.21101(5) 0.0242(3) Uani 1 1 d . . . . .
N9 N 0.86562(12) 0.74816(12) 0.29254(5) 0.0238(3) Uani 1 1 d . . . . .
H9A H 0.900094 0.742739 0.318111 0.029 Uiso 1 1 calc R . . . .
H9B H 0.907060 0.752867 0.268466 0.029 Uiso 1 1 calc R . . . .
C1 C 0.71035(13) 0.72702(12) 0.36961(5) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.67303(14) 0.75825(13) 0.25575(5) 0.0208(3) Uani 1 1 d . . . . .
C3 C 0.75138(14) 0.74925(13) 0.29027(5) 0.0190(3) Uani 1 1 d . . . . .
O11 O 0.49445(12) 0.51160(13) 0.18394(4) 0.0387(4) Uani 1 1 d . . . . .
O12 O 0.67870(11) 0.51846(12) 0.19937(4) 0.0323(3) Uani 1 1 d . . . . .
N18 N 0.74679(12) 0.49870(12) 0.29027(5) 0.0223(3) Uani 1 1 d . . . . .
H18A H 0.782952 0.493988 0.315528 0.027 Uiso 1 1 calc R . . . .
H18B H 0.786606 0.504076 0.265830 0.027 Uiso 1 1 calc R . . . .
N10 N 0.70824(12) 0.47083(11) 0.37997(4) 0.0220(3) Uani 1 1 d . . . . .
N11 N 0.70268(13) 0.45620(12) 0.42370(5) 0.0254(3) Uani 1 1 d . . . . .
N12 N 0.59440(13) 0.45190(13) 0.43605(4) 0.0263(3) Uani 1 1 d . . . . .
N13 N 0.52365(12) 0.46270(12) 0.40106(4) 0.0231(3) Uani 1 1 d . . . . .
N14 N 0.56325(11) 0.48971(11) 0.32474(4) 0.0184(3) Uani 1 1 d . . . . .
N15 N 0.44711(12) 0.49301(12) 0.31325(4) 0.0239(3) Uani 1 1 d . . . . .
N16 N 0.44249(12) 0.50177(12) 0.27139(4) 0.0249(3) Uani 1 1 d . . . . .
N17 N 0.57569(13) 0.51171(12) 0.21025(5) 0.0250(3) Uani 1 1 d . . . . .
C4 C 0.59743(14) 0.47459(12) 0.36844(5) 0.0179(3) Uani 1 1 d . . . . .
C5 C 0.55225(14) 0.50430(13) 0.25504(5) 0.0206(3) Uani 1 1 d . . . . .
C6 C 0.63246(14) 0.49769(12) 0.28902(5) 0.0180(3) Uani 1 1 d . . . . .
H7A H 0.3614(15) 0.3093(16) 0.4567(6) 0.027 Uiso 1 1 d DR . . . .
H7B H 0.3146(17) 0.3147(16) 0.4978(5) 0.027 Uiso 1 1 d DR . . . .
H1A H 0.4599(14) 0.7560(16) 0.3954(7) 0.027 Uiso 1 1 d DR . . . .
H2A H 0.2570(18) 0.5062(16) 0.3685(5) 0.027 Uiso 1 1 d DR . . . .
H3A H 0.2027(16) 0.5621(16) 0.5172(5) 0.027 Uiso 1 1 d DR . . . .
H1B H 0.3710(18) 0.7745(16) 0.3683(5) 0.027 Uiso 1 1 d DR . . . .
H2B H 0.3449(14) 0.4839(16) 0.3962(7) 0.027 Uiso 1 1 d DR . . . .
H3B H 0.1022(15) 0.5939(15) 0.4952(6) 0.027 Uiso 1 1 d DR . . . .
H4B H 0.0976(18) 0.7332(15) 0.3788(5) 0.027 Uiso 1 1 d DR . . . .


_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
Na1 Na2 3.4416(10) . ?
Na1 Na2 3.5297(10) 8_665 ?
Na1 O1 2.3717(14) . ?
Na1 O2 2.4022(15) . ?
Na1 O3 2.3873(14) . ?
Na1 O4 2.3506(15) . ?
Na1 O5 2.3725(14) . ?
Na1 O7 2.5316(16) 8_665 ?
Na2 O1 2.4637(14) 8_655 ?
Na2 O2 2.3862(14) . ?
Na2 O3 2.3983(14) . ?
Na2 O6 2.3953(14) . ?
Na2 O7 2.3384(14) . ?
Na2 O8 2.3942(13) . ?
O1 H1A 0.852(15) . ?
O1 H1B 0.852(15) . ?
O2 H2A 0.838(15) . ?
O2 H2B 0.842(15) . ?
O3 H3A 0.871(15) . ?
O3 H3B 0.861(15) . ?
O4 H4A 0.8827 . ?
O4 H4B 0.902(15) . ?
O5 H5A 0.8882 . ?
O5 H5B 0.8887 . ?
O6 H6A 0.8822 . ?
O6 H6B 0.8817 . ?
O7 H7A 0.835(15) . ?
O7 H7B 0.851(15) . ?
O8 H8A 0.8935 . ?
O8 H8B 0.8949 . ?
O9 N8 1.2338(19) . ?
O10 N8 1.2399(19) . ?
N1 N2 1.3503(19) . ?
N1 C1 1.324(2) . ?
N2 N3 1.311(2) . ?
N3 N4 1.3518(19) . ?
N4 C1 1.326(2) . ?
N5 N6 1.3888(18) . ?
N5 C1 1.409(2) . ?
N5 C3 1.360(2) . ?
N6 N7 1.2882(19) . ?
N7 C2 1.362(2) . ?
N8 C2 1.400(2) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
N9 C3 1.325(2) . ?
C2 C3 1.396(2) . ?
O11 N17 1.2370(19) . ?
O12 N17 1.2410(19) . ?
N18 H18A 0.8800 . ?
N18 H18B 0.8800 . ?
N18 C6 1.324(2) . ?
N10 N11 1.3509(19) . ?
N10 C4 1.331(2) . ?
N11 N12 1.310(2) . ?
N12 N13 1.3538(19) . ?
N13 C4 1.322(2) . ?
N14 N15 1.3902(18) . ?
N14 C4 1.4060(19) . ?
N14 C6 1.358(2) . ?
N15 N16 1.2850(19) . ?
N16 C5 1.366(2) . ?
N17 C5 1.398(2) . ?
C5 C6 1.395(2) . ?

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
Na2 Na1 Na2 168.35(3) . 8_665 ?
O1 Na1 Na2 44.15(3) . 8_665 ?
O1 Na1 Na2 145.89(4) . . ?
O1 Na1 O2 102.20(5) . . ?
O1 Na1 O3 169.50(5) . . ?
O1 Na1 O5 86.13(5) . . ?
O1 Na1 O7 83.09(5) . 8_665 ?
O2 Na1 Na2 43.86(3) . . ?
O2 Na1 Na2 146.15(4) . 8_665 ?
O2 Na1 O7 158.89(5) . 8_665 ?
O3 Na1 Na2 126.45(4) . 8_665 ?
O3 Na1 Na2 44.14(3) . . ?
O3 Na1 O2 87.40(5) . . ?
O3 Na1 O7 89.44(5) . 8_665 ?
O4 Na1 Na2 82.99(4) . . ?
O4 Na1 Na2 90.45(4) . 8_665 ?
O4 Na1 O1 95.53(5) . . ?
O4 Na1 O2 89.51(5) . . ?
O4 Na1 O3 88.71(5) . . ?
O4 Na1 O5 172.82(6) . . ?
O4 Na1 O7 69.55(5) . 8_665 ?
O5 Na1 Na2 99.56(4) . . ?
O5 Na1 Na2 85.88(4) . 8_665 ?
O5 Na1 O2 96.98(5) . . ?
O5 Na1 O3 88.52(5) . . ?
O5 Na1 O7 103.80(5) . 8_665 ?
O7 Na1 Na2 126.93(4) 8_665 . ?
O7 Na1 Na2 41.43(3) 8_665 8_665 ?
Na1 Na2 Na1 138.53(2) . 8_655 ?
O1 Na2 Na1 42.10(3) 8_655 8_655 ?
O1 Na2 Na1 137.83(4) 8_655 . ?
O2 Na2 Na1 103.83(4) . 8_655 ?
O2 Na2 Na1 44.23(4) . . ?
O2 Na2 O1 94.55(5) . 8_655 ?
O2 Na2 O3 87.51(5) . . ?
O2 Na2 O6 91.49(5) . . ?
O2 Na2 O8 171.78(5) . . ?
O3 Na2 Na1 139.12(4) . 8_655 ?
O3 Na2 Na1 43.89(3) . . ?
O3 Na2 O1 177.19(5) . 8_655 ?
O6 Na2 Na1 84.85(4) . . ?
O6 Na2 Na1 128.51(4) . 8_655 ?
O6 Na2 O1 88.59(5) . 8_655 ?
O6 Na2 O3 89.44(5) . . ?
O7 Na2 Na1 45.75(4) . 8_655 ?
O7 Na2 Na1 99.28(4) . . ?
O7 Na2 O1 85.28(5) . 8_655 ?
O7 Na2 O2 88.36(5) . . ?
O7 Na2 O3 96.71(5) . . ?
O7 Na2 O6 173.83(6) . . ?
O7 Na2 O8 84.25(5) . . ?
O8 Na2 Na1 73.40(4) . 8_655 ?
O8 Na2 Na1 133.67(4) . . ?
O8 Na2 O1 88.43(5) . 8_655 ?
O8 Na2 O3 89.79(5) . . ?
O8 Na2 O6 96.24(5) . . ?
Na1 O1 Na2 93.75(5) . 8_665 ?
Na1 O1 H1A 114.1(14) . . ?
Na1 O1 H1B 116.1(14) . . ?
Na2 O1 H1A 109.0(14) 8_665 . ?
Na2 O1 H1B 120.1(14) 8_665 . ?
H1A O1 H1B 104.0(19) . . ?
Na1 O2 H2A 118.9(15) . . ?
Na1 O2 H2B 103.5(14) . . ?
Na2 O2 Na1 91.90(5) . . ?
Na2 O2 H2A 117.9(15) . . ?
Na2 O2 H2B 116.3(14) . . ?
H2A O2 H2B 107(2) . . ?
Na1 O3 Na2 91.97(5) . . ?
Na1 O3 H3A 112.6(14) . . ?
Na1 O3 H3B 107.2(14) . . ?
Na2 O3 H3A 125.1(14) . . ?
Na2 O3 H3B 109.4(14) . . ?
H3A O3 H3B 108.7(19) . . ?
Na1 O4 H4A 110.1 . . ?
Na1 O4 H4B 118.8(13) . . ?
H4A O4 H4B 109.1 . . ?
Na1 O5 H5A 110.3 . . ?
Na1 O5 H5B 110.5 . . ?
H5A O5 H5B 103.5 . . ?
Na2 O6 H6A 110.2 . . ?
Na2 O6 H6B 110.0 . . ?
H6A O6 H6B 103.9 . . ?
Na1 O7 H7A 83.7(15) 8_655 . ?
Na1 O7 H7B 108.9(15) 8_655 . ?
Na2 O7 Na1 92.82(5) . 8_655 ?
Na2 O7 H7A 125.8(14) . . ?
Na2 O7 H7B 123.5(14) . . ?
H7A O7 H7B 108(2) . . ?
Na2 O8 H8A 110.5 . . ?
Na2 O8 H8B 110.7 . . ?
H8A O8 H8B 103.3 . . ?
C1 N1 N2 102.69(13) . . ?
N3 N2 N1 109.87(13) . . ?
N2 N3 N4 110.11(13) . . ?
C1 N4 N3 102.42(13) . . ?
N6 N5 C1 120.60(13) . . ?
C3 N5 N6 111.59(13) . . ?
C3 N5 C1 127.72(14) . . ?
N7 N6 N5 106.95(13) . . ?
N6 N7 C2 109.15(13) . . ?
O9 N8 O10 124.02(15) . . ?
O9 N8 C2 118.84(14) . . ?
O10 N8 C2 117.14(14) . . ?
H9A N9 H9B 120.0 . . ?
C3 N9 H9A 120.0 . . ?
C3 N9 H9B 120.0 . . ?
N1 C1 N4 114.90(14) . . ?
N1 C1 N5 122.31(14) . . ?
N4 C1 N5 122.77(14) . . ?
N7 C2 N8 122.07(14) . . ?
N7 C2 C3 110.43(14) . . ?
C3 C2 N8 127.48(15) . . ?
N5 C3 C2 101.88(14) . . ?
N9 C3 N5 124.55(15) . . ?
N9 C3 C2 133.56(15) . . ?
H18A N18 H18B 120.0 . . ?
C6 N18 H18A 120.0 . . ?
C6 N18 H18B 120.0 . . ?
C4 N10 N11 102.77(13) . . ?
N12 N11 N10 109.65(13) . . ?
N11 N12 N13 110.32(13) . . ?
C4 N13 N12 102.50(13) . . ?
N15 N14 C4 121.07(13) . . ?
C6 N14 N15 111.45(13) . . ?
C6 N14 C4 127.40(13) . . ?
N16 N15 N14 107.10(13) . . ?
N15 N16 C5 109.10(13) . . ?
O11 N17 O12 123.84(14) . . ?
O11 N17 C5 119.21(14) . . ?
O12 N17 C5 116.95(14) . . ?
N10 C4 N14 121.84(14) . . ?
N13 C4 N10 114.77(14) . . ?
N13 C4 N14 123.39(14) . . ?
N16 C5 N17 122.68(14) . . ?
N16 C5 C6 110.23(14) . . ?
C6 C5 N17 127.08(15) . . ?
N18 C6 N14 124.59(14) . . ?
N18 C6 C5 133.31(15) . . ?
N14 C6 C5 102.10(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_FSBB14
_database_code_depnum_ccdc_archive 'CCDC 2033570'
loop_
_audit_author_name
_audit_author_address
'Shangbiao Feng'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H5 N7 O3'
_chemical_formula_weight         211.16

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   15.886(4)
_cell_length_b                   6.0794(15)
_cell_length_c                   16.529(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1596.4(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    1078
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.18

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.148
_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      140(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            12656
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_av_R_equivalents  0.1328
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.464
_diffrn_reflns_theta_max         26.455
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1647
_reflns_number_gt                954
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1000P)²] 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         1647
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1781
_refine_ls_wR_factor_gt          0.1351
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O1 O 0.58924(18) 0.3365(4) 0.71812(14) 0.0351(7) Uani 1 1 d . . . . .
O2 O 0.51574(17) 0.5950(4) 0.66114(15) 0.0371(7) Uani 1 1 d . . . . .
O3 O 0.64732(16) 0.7591(4) 0.29239(14) 0.0296(6) Uani 1 1 d . . . . .
N1 N 0.6791(2) 0.5011(5) 0.38762(17) 0.0286(7) Uani 1 1 d . . . . .
N2 N 0.66194(19) 0.4454(5) 0.46598(17) 0.0266(7) Uani 1 1 d . . . . .
N3 N 0.6988(2) 0.2667(5) 0.50122(18) 0.0332(8) Uani 1 1 d . . . . .
N4 N 0.6700(2) 0.2576(5) 0.57505(18) 0.0329(8) Uani 1 1 d . . . . .
N5 N 0.56848(19) 0.7402(5) 0.49507(17) 0.0249(7) Uani 1 1 d . . . . .
N6 N 0.57125(19) 0.4529(5) 0.65943(18) 0.0280(7) Uani 1 1 d . . . . .
N7 N 0.5476(2) 0.9850(5) 0.3901(2) 0.0307(8) Uani 1 1 d . . . . .
C1 C 0.6160(2) 0.4270(6) 0.5862(2) 0.0262(8) Uani 1 1 d . . . . .
C2 C 0.6099(2) 0.5559(6) 0.5170(2) 0.0245(8) Uani 1 1 d . . . . .
C3 C 0.5839(2) 0.8069(6) 0.4199(2) 0.0263(8) Uani 1 1 d . . . . .
C4 C 0.6403(2) 0.6776(6) 0.3667(2) 0.0257(8) Uani 1 1 d . . . . .
C5 C 0.6971(3) 0.6336(6) 0.2353(2) 0.0364(10) Uani 1 1 d . . . . .
H3 H 0.754642 0.617842 0.256000 0.055 Uiso 1 1 calc R U . . .
H4 H 0.698459 0.710284 0.183185 0.055 Uiso 1 1 calc R U . . .
H5 H 0.672034 0.487611 0.228146 0.055 Uiso 1 1 calc R U . . .
H7A H 0.559(3) 1.020(8) 0.343(3) 0.055(15) Uiso 1 1 d . . . . .
H7B H 0.513(3) 1.074(8) 0.422(3) 0.059(15) 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
O1 N6 1.234(4) . ?
O2 N6 1.235(4) . ?
O3 C4 1.329(4) . ?
O3 C5 1.449(4) . ?
N1 C4 1.285(5) . ?
N1 N2 1.366(4) . ?
N2 C2 1.359(5) . ?
N2 N3 1.365(4) . ?
N3 N4 1.304(4) . ?
N4 C1 1.353(5) . ?
N5 C3 1.330(4) . ?
N5 C2 1.349(5) . ?
N6 C1 1.412(4) . ?
N7 C3 1.322(5) . ?
N7 H7A 0.83(5) . ?
N7 H7B 0.93(5) . ?
C1 C2 1.391(5) . ?
C3 C4 1.480(5) . ?
C5 H3 0.9800 . ?
C5 H4 0.9800 . ?
C5 H5 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O3 C5 116.8(3) . . ?
C4 N1 N2 111.5(3) . . ?
C2 N2 N3 113.0(3) . . ?
C2 N2 N1 126.0(3) . . ?
N3 N2 N1 121.1(3) . . ?
N4 N3 N2 106.4(3) . . ?
N3 N4 C1 108.6(3) . . ?
C3 N5 C2 114.5(3) . . ?
O1 N6 O2 123.3(3) . . ?
O1 N6 C1 119.5(3) . . ?
O2 N6 C1 117.2(3) . . ?
C3 N7 H7A 118(3) . . ?
C3 N7 H7B 121(3) . . ?
H7A N7 H7B 121(4) . . ?
N4 C1 C2 111.1(3) . . ?
N4 C1 N6 121.4(3) . . ?
C2 C1 N6 127.4(3) . . ?
N5 C2 N2 122.7(3) . . ?
N5 C2 C1 136.3(3) . . ?
N2 C2 C1 100.9(3) . . ?
N7 C3 N5 121.1(3) . . ?
N7 C3 C4 118.5(3) . . ?
N5 C3 C4 120.3(3) . . ?
N1 C4 O3 121.3(3) . . ?
N1 C4 C3 125.0(3) . . ?
O3 C4 C3 113.7(3) . . ?
O3 C5 H3 109.5 . . ?
O3 C5 H4 109.5 . . ?
H3 C5 H4 109.5 . . ?
O3 C5 H5 109.5 . . ?
H3 C5 H5 109.5 . . ?
H4 C5 H5 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 N2 C2 1.0(5) . . . . ?
C4 N1 N2 N3 -178.0(3) . . . . ?
C2 N2 N3 N4 0.9(4) . . . . ?
N1 N2 N3 N4 -180.0(3) . . . . ?
N2 N3 N4 C1 0.0(4) . . . . ?
N3 N4 C1 C2 -1.0(4) . . . . ?
N3 N4 C1 N6 176.5(3) . . . . ?
O1 N6 C1 N4 9.4(5) . . . . ?
O2 N6 C1 N4 -171.2(3) . . . . ?
O1 N6 C1 C2 -173.5(4) . . . . ?
O2 N6 C1 C2 5.8(5) . . . . ?
C3 N5 C2 N2 -1.1(5) . . . . ?
C3 N5 C2 C1 178.9(4) . . . . ?
N3 N2 C2 N5 178.5(3) . . . . ?
N1 N2 C2 N5 -0.5(5) . . . . ?
N3 N2 C2 C1 -1.4(4) . . . . ?
N1 N2 C2 C1 179.5(3) . . . . ?
N4 C1 C2 N5 -178.5(4) . . . . ?
N6 C1 C2 N5 4.2(7) . . . . ?
N4 C1 C2 N2 1.4(4) . . . . ?
N6 C1 C2 N2 -175.9(3) . . . . ?
C2 N5 C3 N7 179.8(3) . . . . ?
C2 N5 C3 C4 2.0(5) . . . . ?
N2 N1 C4 O3 -179.1(3) . . . . ?
N2 N1 C4 C3 0.1(5) . . . . ?
C5 O3 C4 N1 3.1(5) . . . . ?
C5 O3 C4 C3 -176.1(3) . . . . ?
N7 C3 C4 N1 -179.5(4) . . . . ?
N5 C3 C4 N1 -1.7(6) . . . . ?
N7 C3 C4 O3 -0.3(5) . . . . ?
N5 C3 C4 O3 177.5(3) . . . . ?

_refine_diff_density_max         0.271
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.078



