# 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_cf
_database_code_depnum_ccdc_archive 'CCDC 2047548'
loop_
_audit_author_name
_audit_author_address
'fang chen'
;CAEP
China
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H4 N4 O5'
_chemical_formula_weight         188.11

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                   6.5012(5)
_cell_length_b                   14.8421(11)
_cell_length_c                   7.7354(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.631(2)
_cell_angle_gamma                90
_cell_volume                     718.80(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_F_000             384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.161
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7519
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.745
_diffrn_reflns_theta_max         27.047
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             1551
_reflns_number_gt                1036
_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-2013 (Sheldrick, 2013)'
_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)+(0.0036P)²+1.3406P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1551
_refine_ls_number_parameters     134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.177
_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
O001 O 0.4950(4) 0.74444(15) 0.8218(3) 0.0305(6) Uani 1 1 d . . . . .
O002 O 0.6238(4) 0.64584(16) 1.0462(3) 0.0381(7) Uani 1 1 d . . . . .
O003 O 0.2246(4) 0.43558(17) 0.2582(3) 0.0399(7) Uani 1 1 d . . . . .
O004 O 0.2045(4) 0.57703(18) 0.1830(3) 0.0414(7) Uani 1 1 d . . . . .
N005 N 0.2725(4) 0.62029(17) 0.7033(3) 0.0232(6) Uani 1 1 d . . . . .
O006 O 0.8308(4) 0.74451(18) 0.9683(4) 0.0508(8) Uani 1 1 d . . . . .
N007 N 0.2526(4) 0.62543(18) 0.5256(4) 0.0250(6) Uani 1 1 d . . . . .
N008 N 0.2241(4) 0.5164(2) 0.2935(4) 0.0303(7) Uani 1 1 d . . . . .
N009 N 0.6648(5) 0.7071(2) 0.9594(4) 0.0324(7) Uani 1 1 d . . . . .
C00A C 0.2494(5) 0.5396(2) 0.4796(4) 0.0244(7) Uani 1 1 d . . . . .
C00B C 0.2791(5) 0.5338(2) 0.7644(5) 0.0267(8) Uani 1 1 d . . . . .
C00C C 0.2645(5) 0.4789(2) 0.6197(5) 0.0249(7) Uani 1 1 d . . . . .
C00D C 0.2919(6) 0.7024(2) 0.8059(5) 0.0299(8) Uani 1 1 d . . . . .
H00A H 0.269(5) 0.6883(19) 0.927(4) 0.016(8) Uiso 1 1 d . . . . .
H00D H 0.187(5) 0.746(2) 0.739(4) 0.034(10) Uiso 1 1 d . . . . .
H00C H 0.263(5) 0.416(2) 0.617(4) 0.024(9) Uiso 1 1 d . . . . .
H00B H 0.284(5) 0.521(2) 0.890(5) 0.038(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 N009 1.423(4) . ?
O001 C00D 1.435(4) . ?
O002 N009 1.202(4) . ?
O003 N008 1.230(4) . ?
O004 N008 1.224(4) . ?
N005 N007 1.348(4) . ?
N005 C00B 1.365(4) . ?
N005 C00D 1.441(4) . ?
O006 N009 1.199(4) . ?
N007 C00A 1.321(4) . ?
N008 C00A 1.446(4) . ?
C00A C00C 1.393(4) . ?
C00B C00C 1.367(5) . ?
C00B H00B 0.98(4) . ?
C00C H00C 0.94(3) . ?
C00D H00A 1.01(3) . ?
C00D H00D 0.98(4) . ?

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
N009 O001 C00D 113.9(3) . . ?
N007 N005 C00B 113.1(3) . . ?
N007 N005 C00D 119.0(3) . . ?
C00B N005 C00D 127.9(3) . . ?
C00A N007 N005 102.1(3) . . ?
O004 N008 O003 124.6(3) . . ?
O004 N008 C00A 118.9(3) . . ?
O003 N008 C00A 116.5(3) . . ?
O006 N009 O002 130.5(3) . . ?
O006 N009 O001 111.6(3) . . ?
O002 N009 O001 117.9(3) . . ?
N007 C00A C00C 114.9(3) . . ?
N007 C00A N008 119.1(3) . . ?
C00C C00A N008 125.9(3) . . ?
N005 C00B C00C 106.8(3) . . ?
N005 C00B H00B 121(2) . . ?
C00C C00B H00B 132(2) . . ?
C00B C00C C00A 103.1(3) . . ?
C00B C00C H00C 128(2) . . ?
C00A C00C H00C 129.1(19) . . ?
O001 C00D N005 110.9(3) . . ?
O001 C00D H00A 112.0(17) . . ?
N005 C00D H00A 108.9(17) . . ?
O001 C00D H00D 105(2) . . ?
N005 C00D H00D 109(2) . . ?
H00A C00D H00D 111(3) . . ?

_refine_diff_density_max         0.292
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.072

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_ov_exp_750_wy-cf0229
_database_code_depnum_ccdc_archive 'CCDC 2047549'
loop_
_audit_author_name
_audit_author_address
'fang chen'
;CAEP
China
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2020-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C4 H3 N5 O7)'
_chemical_formula_sum            'C8 H6 N10 O14'
_chemical_formula_weight         466.23
_chemical_absolute_configuration unk
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 'x+1/2, -y+1/2, z'
4 '-x+1/2, y+1/2, z+1/2'

_cell_length_a                   9.5410(3)
_cell_length_b                   10.2625(3)
_cell_length_c                   17.2833(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1692.29(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11685
_cell_measurement_temperature    295
_cell_measurement_theta_max      76.5760
_cell_measurement_theta_min      4.8860
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15165
_diffrn_reflns_theta_full        77.79
_diffrn_reflns_theta_max         77.79
_diffrn_reflns_theta_min         5.01
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2691
_reflns_number_total             2882
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1516P)²+0.0413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1860
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O7 O 0.5611(2) 0.6646(2) 0.69186(15) 0.0422(5) Uani 1 d . . .
O23 O 0.3254(2) 0.9864(2) 0.30998(15) 0.0408(5) Uani 1 d . . .
O25 O 0.4505(3) 0.8223(3) 0.2586(2) 0.0540(7) Uani 1 d . . .
N24 N 0.3361(3) 0.8664(3) 0.27023(18) 0.0419(6) Uani 1 d . . .
O9 O 0.7133(3) 0.5206(3) 0.7415(2) 0.0556(7) Uani 1 d . . .
N1 N 0.5293(3) 0.4891(3) 0.60324(17) 0.0358(6) Uani 1 d . . .
O26 O 0.2230(3) 0.8226(3) 0.2532(2) 0.0614(8) Uani 1 d . . .
N17 N 0.5262(3) 0.9918(2) 0.39202(17) 0.0348(6) Uani 1 d . . .
O32 O 0.8068(3) 0.7123(3) 0.4454(2) 0.0603(8) Uani 1 d . . .
N2 N 0.4929(3) 0.5360(2) 0.5328(2) 0.0373(6) Uani 1 d . . .
N30 N 0.7409(3) 0.7700(3) 0.4959(2) 0.0395(6) Uani 1 d . . .
N18 N 0.4865(3) 1.0318(2) 0.4635(2) 0.0380(6) Uani 1 d . . .
O13 O 0.5164(4) 0.3794(4) 0.3612(2) 0.0651(8) Uani 1 d . . .
O16 O 0.7455(3) 0.2524(3) 0.4233(3) 0.0718(10) Uani 1 d . . .
N8 N 0.6879(3) 0.6335(3) 0.73053(16) 0.0433(6) Uani 1 d . . .
O12 O 0.5092(5) 0.5874(4) 0.3791(2) 0.0718(10) Uani 1 d . . .
O31 O 0.7485(3) 0.7448(3) 0.5646(2) 0.0575(8) Uani 1 d . . .
N11 N 0.5252(3) 0.4767(3) 0.4017(2) 0.0433(7) Uani 1 d . . .
O10 O 0.7534(4) 0.7291(3) 0.7470(3) 0.0686(9) Uani 1 d . . .
O29 O 0.6454(4) 0.9689(4) 0.63444(19) 0.0676(9) Uani 1 d . . .
N27 N 0.5428(4) 0.9819(3) 0.5927(2) 0.0465(7) Uani 1 d . . .
O15 O 0.7773(4) 0.1885(3) 0.5399(3) 0.0797(12) Uani 1 d . . .
N14 N 0.7258(3) 0.2608(3) 0.4925(3) 0.0487(7) Uani 1 d . . .
C20 C 0.6488(3) 0.8726(3) 0.46996(19) 0.0328(6) Uani 1 d . . .
C3 C 0.5552(3) 0.4572(3) 0.48365(19) 0.0347(6) Uani 1 d . . .
C5 C 0.6151(3) 0.3849(3) 0.5985(2) 0.0388(6) Uani 1 d . . .
C19 C 0.5606(3) 0.9584(3) 0.51065(18) 0.0336(6) Uani 1 d . . .
C21 C 0.6234(3) 0.8960(3) 0.39360(19) 0.0360(6) Uani 1 d . . .
C6 C 0.4783(3) 0.5538(4) 0.6724(2) 0.0424(7) Uani 1 d . . .
C22 C 0.4584(4) 1.0470(3) 0.3248(2) 0.0393(7) Uani 1 d . . .
C4 C 0.6334(3) 0.3608(3) 0.5212(2) 0.0378(6) Uani 1 d . . .
O28 O 0.4297(4) 1.0155(6) 0.6151(3) 0.1015(18) Uani 1 d . . .
H5 H 0.656(4) 0.350(4) 0.641(3) 0.042(10) Uiso 1 d . . .
H6A H 0.382(5) 0.591(4) 0.666(3) 0.042(10) Uiso 1 d . . .
H22A H 0.421(5) 1.141(5) 0.343(4) 0.060(14) Uiso 1 d . . .
H21 H 0.665(6) 0.851(6) 0.347(5) 0.072(17) Uiso 1 d . . .
H6B H 0.478(7) 0.497(7) 0.716(5) 0.079(19) Uiso 1 d . . .
H22B H 0.516(5) 1.037(5) 0.274(4) 0.054(13) Uiso 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
O7 N8 1.418(4) . ?
O7 C6 1.424(4) . ?
O23 N24 1.413(4) . ?
O23 C22 1.436(4) . ?
O25 N24 1.198(4) . ?
N24 O26 1.206(4) . ?
O9 N8 1.199(5) . ?
N1 N2 1.354(4) . ?
N1 C5 1.349(4) . ?
N1 C6 1.451(4) . ?
N17 N18 1.355(4) . ?
N17 C21 1.352(4) . ?
N17 C22 1.444(4) . ?
O32 N30 1.228(5) . ?
N2 C3 1.315(4) . ?
N30 O31 1.218(4) . ?
N30 C20 1.443(4) . ?
N18 C19 1.315(4) . ?
O13 N11 1.223(5) . ?
O16 N14 1.213(6) . ?
N8 O10 1.197(4) . ?
O12 N11 1.210(5) . ?
N11 C3 1.459(4) . ?
O29 N27 1.224(5) . ?
N27 C19 1.448(4) . ?
N27 O28 1.198(5) . ?
O15 N14 1.210(6) . ?
N14 C4 1.441(4) . ?
C20 C19 1.407(4) . ?
C20 C21 1.363(5) . ?
C3 C4 1.399(4) . ?
C5 C4 1.369(5) . ?

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
N8 O7 C6 113.9(3) . . ?
N24 O23 C22 113.6(2) . . ?
O25 N24 O23 118.5(3) . . ?
O25 N24 O26 129.3(3) . . ?
O26 N24 O23 112.3(3) . . ?
N2 N1 C6 119.4(3) . . ?
C5 N1 N2 112.5(3) . . ?
C5 N1 C6 128.1(3) . . ?
N18 N17 C22 119.3(3) . . ?
C21 N17 N18 113.2(3) . . ?
C21 N17 C22 127.5(3) . . ?
C3 N2 N1 104.3(3) . . ?
O32 N30 C20 116.2(3) . . ?
O31 N30 O32 124.1(3) . . ?
O31 N30 C20 119.6(3) . . ?
C19 N18 N17 104.0(2) . . ?
O9 N8 O7 117.7(3) . . ?
O10 N8 O7 111.9(3) . . ?
O10 N8 O9 130.4(3) . . ?
O13 N11 C3 117.2(3) . . ?
O12 N11 O13 125.0(4) . . ?
O12 N11 C3 117.8(3) . . ?
O29 N27 C19 117.8(3) . . ?
O28 N27 O29 124.1(4) . . ?
O28 N27 C19 118.1(4) . . ?
O16 N14 C4 119.0(4) . . ?
O15 N14 O16 124.1(4) . . ?
O15 N14 C4 116.8(4) . . ?
C19 C20 N30 131.8(3) . . ?
C21 C20 N30 122.5(3) . . ?
C21 C20 C19 105.5(3) . . ?
N2 C3 N11 117.0(3) . . ?
N2 C3 C4 112.1(3) . . ?
C4 C3 N11 130.7(3) . . ?
N1 C5 C4 106.3(3) . . ?
N18 C19 N27 116.7(3) . . ?
N18 C19 C20 111.7(3) . . ?
C20 C19 N27 131.6(3) . . ?
N17 C21 C20 105.6(3) . . ?
O7 C6 N1 112.0(3) . . ?
O23 C22 N17 111.7(3) . . ?
C3 C4 N14 132.0(3) . . ?
C5 C4 N14 122.9(3) . . ?
C5 C4 C3 104.9(3) . . ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 2056920'
loop_
_audit_author_name
_audit_author_address
'fang chen'
;CAEP
China
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2020-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H5 N5 O8'
_chemical_formula_sum            'C5 H5 N5 O8'
_chemical_formula_weight         263.14
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7818(14)
_cell_length_b                   10.1692(12)
_cell_length_c                   16.570(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.178(4)
_cell_angle_gamma                90
_cell_volume                     1982.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3220
_cell_measurement_temperature    170
_cell_measurement_theta_max      23.731
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1221 before and 0.0785 after correction. The Ratio of minimum to maximum transmission is 0.8457. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      0.02
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13525
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_min         2.068
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2325
_reflns_number_total             4032
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.0974
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+12.6653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2349
_refine_ls_wR_factor_ref         0.2673
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C33(H33A,H33B)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O1 O 0.9633(4) 0.1438(5) 0.0708(2) 0.0319(11) Uani 1 1 d . . . . .
O2 O 0.6721(4) -0.0072(4) -0.1932(3) 0.0314(10) Uani 1 1 d . . . . .
N3 N 0.8417(4) 0.0760(5) -0.1248(3) 0.0281(12) Uani 1 1 d . . . . .
O5 O 0.8249(4) -0.0841(5) 0.0636(3) 0.0416(12) Uani 1 1 d . . . . .
N6 N 0.9003(4) 0.1846(5) -0.1412(3) 0.0290(12) Uani 1 1 d . . . . .
O9 O 0.7441(4) -0.1383(5) -0.0527(3) 0.0428(12) Uani 1 1 d . . . . .
O10 O 0.6742(5) 0.1959(5) -0.2485(3) 0.0520(14) Uani 1 1 d . . . . .
N11 N 0.8035(4) -0.0660(6) -0.0090(3) 0.0315(13) Uani 1 1 d . . . . .
O14 O 1.0402(4) 0.3896(5) -0.1333(3) 0.0473(14) Uani 1 1 d . . . . .
O18 O 1.0639(5) 0.3682(6) -0.0039(3) 0.0539(15) Uani 1 1 d . . . . .
N19 N 1.0208(5) 0.3364(6) -0.0696(3) 0.0341(13) Uani 1 1 d . . . . .
C20 C 0.8531(5) 0.0486(6) -0.0438(4) 0.0265(14) Uani 1 1 d . . . . .
N21 N 0.6170(5) 0.1073(6) -0.2258(3) 0.0386(14) Uani 1 1 d . . . . .
O22 O 0.5151(4) 0.0966(6) -0.2257(3) 0.0506(14) Uani 1 1 d . . . . .
C24 C 0.9463(5) 0.2233(6) -0.0708(4) 0.0286(14) Uani 1 1 d . . . . .
C25 C 0.7930(5) -0.0009(7) -0.1923(4) 0.0297(14) Uani 1 1 d . . . . .
H25A H 0.815693 0.038690 -0.243546 0.036 Uiso 1 1 calc R . . . .
H25B H 0.824208 -0.091226 -0.189058 0.036 Uiso 1 1 calc R . . . .
C28 C 0.9220(5) 0.1419(7) -0.0068(4) 0.0274(14) Uani 1 1 d . . . . .
C36 C 0.9035(7) 0.2272(8) 0.1250(4) 0.047(2) Uani 1 1 d . . . . .
H36A H 0.901004 0.317256 0.104032 0.071 Uiso 1 1 calc GR . . . .
H36B H 0.943082 0.226297 0.178622 0.071 Uiso 1 1 calc GR . . . .
H36C H 0.825778 0.194394 0.129177 0.071 Uiso 1 1 calc GR . . . .
O4 O 0.6437(4) 0.2630(5) 0.2011(3) 0.0399(12) Uani 1 1 d . . . . .
O7 O 0.4223(4) 0.3924(5) -0.0830(3) 0.0462(14) Uani 1 1 d . . . . .
N8 N 0.4730(4) 0.2840(5) 0.1181(3) 0.0273(12) Uani 1 1 d . . . . .
N12 N 0.3923(4) 0.3732(5) 0.1301(3) 0.0299(12) Uani 1 1 d . . . . .
O13 O 0.2660(5) 0.5785(6) -0.0139(3) 0.0542(15) Uani 1 1 d . . . . .
O15 O 0.2240(5) 0.5448(6) 0.1101(3) 0.0531(15) Uani 1 1 d . . . . .
N16 N 0.5737(5) 0.1836(7) 0.0073(4) 0.0433(16) Uani 1 1 d . . . . .
O17 O 0.5726(4) 0.4469(5) 0.2552(3) 0.0427(13) Uani 1 1 d . . . . .
N23 N 0.6576(5) 0.3917(6) 0.2385(3) 0.0392(14) Uani 1 1 d . . . . .
O26 O 0.7542(5) 0.4220(6) 0.2464(4) 0.0584(16) Uani 1 1 d . . . . .
O27 O 0.5982(5) 0.2006(7) -0.0628(3) 0.0630(17) Uani 1 1 d . . . . .
N29 N 0.2779(5) 0.5215(6) 0.0509(4) 0.0398(14) Uani 1 1 d . . . . .
C30 C 0.3632(5) 0.4201(7) 0.0571(4) 0.0312(15) Uani 1 1 d . . . . .
O31 O 0.6130(5) 0.0999(6) 0.0518(4) 0.0649(18) Uani 1 1 d . . . . .
C32 C 0.4945(5) 0.2776(7) 0.0385(4) 0.0332(16) Uani 1 1 d . . . . .
C33 C 0.5281(5) 0.2217(7) 0.1894(4) 0.0331(15) Uani 1 1 d . . . . .
H33A H 0.486429 0.244887 0.237715 0.040 Uiso 1 1 calc R . . . .
H33B H 0.525295 0.124946 0.182953 0.040 Uiso 1 1 calc R . . . .
C34 C 0.4252(6) 0.3647(7) -0.0033(4) 0.0312(15) Uani 1 1 d . . . . .
C35 C 0.3450(7) 0.3166(9) -0.1325(4) 0.053(2) Uani 1 1 d . . . . .
H35A H 0.355676 0.336154 -0.189451 0.079 Uiso 1 1 calc GR . . . .
H35B H 0.266942 0.338268 -0.119754 0.079 Uiso 1 1 calc GR . . . .
H35C H 0.359007 0.222852 -0.122335 0.079 Uiso 1 1 calc GR . . . .


_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 C28 1.349(7) . ?
O1 C36 1.447(8) . ?
O2 N21 1.425(7) . ?
O2 C25 1.425(7) . ?
N3 N6 1.339(7) . ?
N3 C20 1.369(8) . ?
N3 C25 1.456(8) . ?
O5 N11 1.228(7) . ?
N6 C24 1.319(8) . ?
O9 N11 1.225(7) . ?
O10 N21 1.198(7) . ?
N11 C20 1.439(8) . ?
O14 N19 1.219(7) . ?
O18 N19 1.220(7) . ?
N19 C24 1.446(8) . ?
C20 C28 1.372(9) . ?
N21 O22 1.205(7) . ?
C24 C28 1.388(9) . ?
O4 N23 1.454(8) . ?
O4 C33 1.429(8) . ?
O7 C34 1.350(7) . ?
O7 C35 1.419(9) . ?
N8 N12 1.337(7) . ?
N8 C32 1.357(8) . ?
N8 C33 1.461(8) . ?
N12 C30 1.327(8) . ?
O13 N29 1.222(7) . ?
O15 N29 1.221(7) . ?
N16 O27 1.224(8) . ?
N16 O31 1.203(8) . ?
N16 C32 1.452(9) . ?
O17 N23 1.193(7) . ?
N23 O26 1.180(8) . ?
N29 C30 1.440(9) . ?
C30 C34 1.391(9) . ?
C32 C34 1.366(10) . ?

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
C28 O1 C36 115.9(5) . . ?
N21 O2 C25 113.6(5) . . ?
N6 N3 C20 110.1(5) . . ?
N6 N3 C25 118.2(5) . . ?
C20 N3 C25 131.0(5) . . ?
C24 N6 N3 104.9(5) . . ?
O5 N11 C20 116.7(5) . . ?
O9 N11 O5 124.6(6) . . ?
O9 N11 C20 118.7(5) . . ?
O14 N19 O18 124.5(6) . . ?
O14 N19 C24 119.0(5) . . ?
O18 N19 C24 116.5(6) . . ?
N3 C20 N11 122.6(6) . . ?
N3 C20 C28 108.8(5) . . ?
C28 C20 N11 128.6(6) . . ?
O10 N21 O2 118.7(6) . . ?
O10 N21 O22 130.3(6) . . ?
O22 N21 O2 111.0(5) . . ?
N6 C24 N19 117.9(6) . . ?
N6 C24 C28 114.0(6) . . ?
C28 C24 N19 127.9(6) . . ?
O2 C25 N3 112.5(5) . . ?
O1 C28 C20 127.5(6) . . ?
O1 C28 C24 129.9(6) . . ?
C20 C28 C24 102.3(5) . . ?
C33 O4 N23 114.0(5) . . ?
C34 O7 C35 115.6(5) . . ?
N12 N8 C32 110.5(5) . . ?
N12 N8 C33 117.5(5) . . ?
C32 N8 C33 131.8(5) . . ?
C30 N12 N8 104.9(5) . . ?
O27 N16 C32 115.8(7) . . ?
O31 N16 O27 125.4(6) . . ?
O31 N16 C32 118.7(6) . . ?
O17 N23 O4 116.6(6) . . ?
O26 N23 O4 111.6(6) . . ?
O26 N23 O17 131.9(7) . . ?
O13 N29 C30 116.6(6) . . ?
O15 N29 O13 125.1(7) . . ?
O15 N29 C30 118.3(6) . . ?
N12 C30 N29 117.8(6) . . ?
N12 C30 C34 113.0(6) . . ?
C34 C30 N29 129.1(6) . . ?
N8 C32 N16 122.4(6) . . ?
N8 C32 C34 108.8(6) . . ?
C34 C32 N16 128.6(6) . . ?
O4 C33 N8 111.1(5) . . ?
O7 C34 C30 129.4(7) . . ?
O7 C34 C32 127.9(6) . . ?
C32 C34 C30 102.7(5) . . ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2047558'
loop_
_audit_author_name
_audit_author_address
'fang chen'
;CAEP
China
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2020-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H7 N5 O8'
_chemical_formula_sum            'C6 H7 N5 O8'
_chemical_formula_weight         277.17
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   18.4801(8)
_cell_length_b                   5.4285(2)
_cell_length_c                   10.9951(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.3230(10)
_cell_angle_gamma                90
_cell_volume                     1073.33(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5089
_cell_measurement_temperature    176.0
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.71
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1484 before and 0.0630 after correction. The Ratio of minimum to maximum transmission is 0.8475. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11585
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         3.715
_diffrn_ambient_temperature      176.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1908
_reflns_number_total             2434
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.602
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      0.602
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1750P)²+3.3500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1839
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O1 O 0.10710(9) 0.3083(3) 0.84672(14) 0.0307(4) Uani 1 1 d . . . . .
N2 N 0.22330(11) 0.6607(3) 0.97753(16) 0.0281(4) Uani 1 1 d . . . . .
N3 N 0.21999(10) 0.4682(3) 1.05045(16) 0.0259(4) Uani 1 1 d . . . . .
O4 O 0.06891(11) 0.5798(4) 0.70215(17) 0.0466(5) Uani 1 1 d . . . . .
O5 O 0.24662(11) 0.0301(3) 1.18433(17) 0.0413(5) Uani 1 1 d . . . . .
O6 O 0.40918(9) 0.4271(4) 1.04130(17) 0.0421(5) Uani 1 1 d . . . . .
N7 N 0.30016(12) 0.1408(4) 1.16362(18) 0.0335(5) Uani 1 1 d . . . . .
O8 O 0.37920(13) 0.8723(4) 0.8858(2) 0.0545(6) Uani 1 1 d . . . . .
O9 O 0.02590(11) 0.5997(4) 0.86974(18) 0.0479(5) Uani 1 1 d . . . . .
N10 N 0.06335(11) 0.5131(4) 0.80445(18) 0.0344(5) Uani 1 1 d . . . . .
C11 C 0.14672(12) 0.4060(4) 1.0720(2) 0.0307(5) Uani 1 1 d . . . . .
H11A H 0.116979 0.558119 1.070354 0.037 Uiso 1 1 calc R . . . .
H11B H 0.152797 0.329439 1.155437 0.037 Uiso 1 1 calc R . . . .
N12 N 0.31454(13) 0.8663(4) 0.89416(18) 0.0378(5) Uani 1 1 d . . . . .
C13 C 0.10621(13) 0.2297(5) 0.9728(2) 0.0324(5) Uani 1 1 d . . . . .
H13A H 0.129557 0.064964 0.987931 0.039 Uiso 1 1 calc R . . . .
H13B H 0.053969 0.214273 0.979896 0.039 Uiso 1 1 calc R . . . .
C14 C 0.28760(12) 0.3569(4) 1.08733(19) 0.0268(5) Uani 1 1 d . . . . .
C15 C 0.29373(13) 0.6699(4) 0.96823(19) 0.0287(5) Uani 1 1 d . . . . .
O16 O 0.36463(12) 0.0769(4) 1.2017(2) 0.0590(6) Uani 1 1 d . . . . .
C17 C 0.33828(12) 0.4843(4) 1.0350(2) 0.0305(5) Uani 1 1 d . . . . .
O18 O 0.26637(13) 1.0137(4) 0.84553(19) 0.0507(5) Uani 1 1 d . . . . .
C19 C 0.46304(15) 0.5659(7) 1.1325(3) 0.0526(8) Uani 1 1 d . . . . .
H19A H 0.459355 0.740932 1.110112 0.079 Uiso 1 1 calc GR . . . .
H19B H 0.513235 0.506354 1.133402 0.079 Uiso 1 1 calc GR . . . .
H19C H 0.452944 0.544097 1.215474 0.079 Uiso 1 1 calc GR . . . .


_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 N10 1.390(3) . ?
O1 C13 1.454(3) . ?
N2 N3 1.327(3) . ?
N2 C15 1.330(3) . ?
N3 C11 1.467(3) . ?
N3 C14 1.363(3) . ?
O4 N10 1.208(3) . ?
O5 N7 1.223(3) . ?
O6 C17 1.333(3) . ?
O6 C19 1.450(3) . ?
N7 C14 1.430(3) . ?
N7 O16 1.219(3) . ?
O8 N12 1.220(3) . ?
O9 N10 1.202(3) . ?
C11 C13 1.513(3) . ?
N12 C15 1.446(3) . ?
N12 O18 1.224(3) . ?
C14 C17 1.391(3) . ?
C15 C17 1.398(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
N10 O1 C13 114.85(17) . . ?
N3 N2 C15 104.98(18) . . ?
N2 N3 C11 116.84(17) . . ?
N2 N3 C14 111.23(18) . . ?
C14 N3 C11 131.85(19) . . ?
C17 O6 C19 115.1(2) . . ?
O5 N7 C14 118.91(19) . . ?
O16 N7 O5 124.4(2) . . ?
O16 N7 C14 116.7(2) . . ?
O4 N10 O1 112.5(2) . . ?
O9 N10 O1 118.93(19) . . ?
O9 N10 O4 128.5(2) . . ?
N3 C11 C13 110.56(18) . . ?
O8 N12 C15 117.0(2) . . ?
O8 N12 O18 125.2(2) . . ?
O18 N12 C15 117.8(2) . . ?
O1 C13 C11 112.88(19) . . ?
N3 C14 N7 123.5(2) . . ?
N3 C14 C17 108.36(19) . . ?
C17 C14 N7 128.1(2) . . ?
N2 C15 N12 117.6(2) . . ?
N2 C15 C17 113.63(19) . . ?
C17 C15 N12 128.8(2) . . ?
O6 C17 C14 127.6(2) . . ?
O6 C17 C15 130.4(2) . . ?
C14 C17 C15 101.80(19) . . ?

_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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2047550'
loop_
_audit_author_name
_audit_author_address
'fang chen'
;CAEP
China
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2020-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 N4 O5'
_chemical_formula_sum            'C4 H4 N4 O5'
_chemical_formula_weight         188.11
_chemical_absolute_configuration ?
_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'
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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   5.321(2)
_cell_length_b                   21.200(8)
_cell_length_c                   6.910(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.241(11)
_cell_angle_gamma                90
_cell_volume                     736.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1203
_cell_measurement_temperature    180
_cell_measurement_theta_max      23.365
_cell_measurement_theta_min      3.667
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1352 before and 0.0780 after correction. The Ratio of minimum to maximum transmission is 0.5610. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             384
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2697
_diffrn_reflns_point_group_measured_fraction_full 0.826
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_min         3.667
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.613
_reflns_Friedel_fraction_full    0.656
_reflns_Friedel_fraction_max     0.617
_reflns_number_gt                763
_reflns_number_total             1231
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 229 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -3.3(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1231
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0999P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1972
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C -0.3249(17) -0.0331(4) -0.3637(13) 0.041(2) Uani 1 1 d . . . . .
H1 H -0.149277 -0.022059 -0.281067 0.049 Uiso 1 1 calc R . . . .
N2 N -0.5156(18) 0.0728(3) -0.4663(13) 0.0490(18) Uani 1 1 d . . . . .
O3 O -0.3031(13) 0.0982(3) -0.3644(10) 0.065(2) Uani 1 1 d . . . . .
N4 N -0.7516(14) -0.0252(4) -0.5716(11) 0.0479(19) Uani 1 1 d . . . . .
C5 C -0.5230(18) 0.0057(4) -0.4643(14) 0.0410(19) Uani 1 1 d . . . . .
O6 O -0.7123(14) 0.1024(3) -0.5632(10) 0.066(2) Uani 1 1 d . . . . .
N7 N -0.4303(15) -0.0917(4) -0.4061(11) 0.048(2) Uani 1 1 d . . . . .
O8 O -0.5035(17) -0.2175(4) -0.6529(13) 0.082(3) Uani 1 1 d . . . . .
C9 C -0.6867(18) -0.0846(5) -0.5340(14) 0.050(3) Uani 1 1 d . . . . .
H9 H -0.803961 -0.118717 -0.589146 0.060 Uiso 1 1 calc R . . . .
O10 O -0.1344(12) -0.1717(3) -0.4407(9) 0.0522(16) Uani 1 1 d . . . . .
O11 O -0.1208(18) -0.2276(4) -0.6980(15) 0.080(2) Uani 1 1 d . . . . .
N12 N -0.273(2) -0.2095(4) -0.6128(15) 0.064(2) Uani 1 1 d . . . . .
C13 C -0.301(2) -0.1506(5) -0.3276(16) 0.055(2) Uani 1 1 d . . . . .
H13A H -0.191388 -0.145191 -0.181816 0.066 Uiso 1 1 calc R . . . .
H13B H -0.437257 -0.183064 -0.335002 0.066 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.338(13) . ?
C1 N7 1.355(12) . ?
N2 O3 1.240(10) . ?
N2 C5 1.423(10) . ?
N2 O6 1.215(9) . ?
N4 C5 1.365(11) . ?
N4 C9 1.308(12) . ?
N7 C9 1.368(11) . ?
N7 C13 1.443(13) . ?
O8 N12 1.177(12) . ?
O10 N12 1.422(11) . ?
O10 C13 1.431(11) . ?
O11 N12 1.211(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 N7 104.6(8) . . ?
O3 N2 C5 116.8(7) . . ?
O6 N2 O3 123.2(7) . . ?
O6 N2 C5 120.0(8) . . ?
C9 N4 C5 103.0(8) . . ?
C1 C5 N2 126.9(8) . . ?
C1 C5 N4 113.3(7) . . ?
N4 C5 N2 119.8(8) . . ?
C1 N7 C9 107.0(9) . . ?
C1 N7 C13 126.8(8) . . ?
C9 N7 C13 126.2(9) . . ?
N4 C9 N7 112.1(9) . . ?
N12 O10 C13 112.9(7) . . ?
O8 N12 O10 119.5(9) . . ?
O8 N12 O11 130.7(10) . . ?
O11 N12 O10 109.8(10) . . ?
O10 C13 N7 111.7(8) . . ?

_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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2047559'
loop_
_audit_author_name
_audit_author_address
'fang chen'
;CAEP
China
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2020-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H5 N5 O7'
_chemical_formula_sum            'C5 H5 N5 O7'
_chemical_formula_weight         247.14
_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'
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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-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                   6.1341(5)
_cell_length_b                   9.4426(8)
_cell_length_c                   31.793(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1841.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1405
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.011
_cell_measurement_theta_min      3.85
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.997
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1003 before and 0.0634 after correction. The Ratio of minimum to maximum transmission is 0.9074. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            8540
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.444
_diffrn_reflns_theta_min         3.560
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1176
_reflns_number_total             1889
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1889
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²+2.3383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1281
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O1 O -0.0138(4) 0.0296(2) 0.39091(8) 0.0410(6) Uani 1 1 d . . . . .
O2 O -0.9301(4) 0.3658(3) 0.36117(7) 0.0422(6) Uani 1 1 d . . . . .
O3 O -0.4173(4) 0.5858(3) 0.27834(7) 0.0433(7) Uani 1 1 d . . . . .
N4 N -0.3520(4) 0.1585(3) 0.35939(8) 0.0276(6) Uani 1 1 d . . . . .
O5 O -0.9320(4) 0.3319(2) 0.42851(7) 0.0395(6) Uani 1 1 d . . . . .
N6 N -0.8494(4) 0.3190(3) 0.39358(9) 0.0297(6) Uani 1 1 d . . . . .
O7 O -0.1553(4) 0.0250(3) 0.45343(8) 0.0436(6) Uani 1 1 d . . . . .
O8 O -0.6071(4) 0.4075(2) 0.30194(7) 0.0355(6) Uani 1 1 d . . . . .
C9 C -0.6469(5) 0.2446(3) 0.39112(9) 0.0259(7) Uani 1 1 d . . . . .
O10 O -0.2445(5) 0.3881(3) 0.28936(7) 0.0477(7) Uani 1 1 d . . . . .
N11 N -0.5400(5) 0.2273(3) 0.35340(8) 0.0285(6) Uani 1 1 d . . . . .
N12 N -0.1593(5) 0.0572(3) 0.41620(9) 0.0331(7) Uani 1 1 d . . . . .
N13 N -0.4014(5) 0.4632(3) 0.28869(8) 0.0369(7) Uani 1 1 d . . . . .
C14 C -0.5275(5) 0.1854(3) 0.42307(9) 0.0259(7) Uani 1 1 d . . . . .
C15 C -0.6037(6) 0.2581(3) 0.31028(10) 0.0358(9) Uani 1 1 d . . . . .
H15A H -0.500215 0.211673 0.290779 0.043 Uiso 1 1 calc R . . . .
H15B H -0.750436 0.218247 0.304956 0.043 Uiso 1 1 calc R . . . .
C16 C -0.3471(5) 0.1350(3) 0.40039(9) 0.0258(7) Uani 1 1 d . . . . .
C17 C -0.5789(6) 0.1790(4) 0.46882(9) 0.0352(8) Uani 1 1 d . . . . .
H17A H -0.717791 0.129666 0.472936 0.042 Uiso 1 1 calc GR . . . .
H17B H -0.589786 0.275376 0.480074 0.042 Uiso 1 1 calc GR . . . .
H17C H -0.462797 0.127795 0.483564 0.042 Uiso 1 1 calc GR . . . .


_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 N12 1.230(3) . ?
O2 N6 1.226(3) . ?
O3 N13 1.207(3) . ?
N4 N11 1.337(4) . ?
N4 C16 1.323(4) . ?
O5 N6 1.227(3) . ?
N6 C9 1.430(4) . ?
O7 N12 1.222(3) . ?
O8 N13 1.431(4) . ?
O8 C15 1.436(4) . ?
C9 N11 1.376(4) . ?
C9 C14 1.371(4) . ?
O10 N13 1.196(4) . ?
N11 C15 1.455(4) . ?
N12 C16 1.456(4) . ?
C14 C16 1.404(4) . ?
C14 C17 1.489(4) . ?

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
C16 N4 N11 104.0(2) . . ?
O2 N6 O5 124.0(3) . . ?
O2 N6 C9 118.8(3) . . ?
O5 N6 C9 117.2(3) . . ?
N13 O8 C15 113.8(3) . . ?
N11 C9 N6 121.3(3) . . ?
C14 C9 N6 128.6(3) . . ?
C14 C9 N11 110.1(3) . . ?
N4 N11 C9 110.1(2) . . ?
N4 N11 C15 117.6(3) . . ?
C9 N11 C15 132.0(3) . . ?
O1 N12 C16 117.1(3) . . ?
O7 N12 O1 124.5(3) . . ?
O7 N12 C16 118.4(3) . . ?
O3 N13 O8 111.2(3) . . ?
O10 N13 O3 129.7(3) . . ?
O10 N13 O8 119.1(3) . . ?
C9 C14 C16 100.3(3) . . ?
C9 C14 C17 128.8(3) . . ?
C16 C14 C17 130.9(3) . . ?
O8 C15 N11 112.0(3) . . ?
N4 C16 N12 116.3(3) . . ?
N4 C16 C14 115.6(3) . . ?
C14 C16 N12 128.1(3) . . ?

_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_exp_749_wy-cf0224
_database_code_depnum_ccdc_archive 'CCDC 2047557'
loop_
_audit_author_name
_audit_author_address
'fang chen'
;CAEP
China
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2020-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H5 N5 O7'
_chemical_formula_sum            'C5 H5 N5 O7'
_chemical_formula_weight         247.14
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1N1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'

_cell_length_a                   8.32070(10)
_cell_length_b                   9.07030(10)
_cell_length_c                   12.6090(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     951.62(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7090
_cell_measurement_temperature    294.64(10)
_cell_measurement_theta_max      77.4910
_cell_measurement_theta_min      6.0010
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9947
_diffrn_reflns_theta_full        77.51
_diffrn_reflns_theta_max         77.51
_diffrn_reflns_theta_min         6.01
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.64(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00 120.00   0.50    0.05    --   47.20  77.00  60.00  190
  2  ω     95.00 178.00   0.50    0.05    --  107.75  38.00 169.00  166
  3  ω     85.00 178.00   0.50    0.05    --  107.75  77.00 -60.00  186
  4  ω     91.00 178.00   0.50    0.05    --  107.75  61.00-120.00  174
  5  ω     71.00 120.00   0.50    0.05    --   47.20 125.00-180.00   98
  6  ω     71.00 120.00   0.50    0.05    --   47.20 125.00-150.00   98
  7  ω     32.00  58.00   0.50    0.05    --   47.20  57.00-150.00   52
  8  ω     25.00 120.00   0.50    0.05    --   47.20  77.00 -90.00  190
  9  ω     33.00 122.00   0.50    0.05    --  107.75 -15.00-180.00  178
 10  ω     35.00 124.00   0.50    0.05    --  107.75 -61.00 -60.00  178
 11  ω     35.00 124.00   0.50    0.05    --  107.75 -61.00-120.00  178
 12  ω     10.00  95.00   0.50    0.05    --   47.20-125.00-120.00  170
 13  ω     35.00 120.00   0.50    0.05    --   47.20  38.00 169.00  170
 14  ω     33.00 121.00   0.50    0.05    --  107.75 -30.00 150.00  176
 15  ω     35.00 112.00   0.50    0.05    --  107.75-116.00 153.00  154
 16  ω   -117.00 -33.00   0.50    0.05    -- -106.00 125.00  30.00  168
 17  ω   -133.00 -33.00   0.50    0.05    -- -106.00  86.00  -8.00  200
 18  ω   -120.00 -34.00   0.50    0.05    --  -47.20 -38.00  13.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0628837000
_diffrn_orient_matrix_UB_12      -0.0022745000
_diffrn_orient_matrix_UB_13      0.1148996000
_diffrn_orient_matrix_UB_21      -0.1522685000
_diffrn_orient_matrix_UB_22      0.0816929000
_diffrn_orient_matrix_UB_23      0.0371135000
_diffrn_orient_matrix_UB_31      -0.0845109000
_diffrn_orient_matrix_UB_32      -0.1489020000
_diffrn_orient_matrix_UB_33      0.0185989000
_diffrn_oxdiff_digest_frames     
;
016b0ef49a1751375a2b7bb78a99f93068001422b24
;
_diffrn_oxdiff_digest_hkl        
;
01c818e5f7f75093ba17f18a1aac0ed7190534
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1885
_reflns_number_total             1989
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1989
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0489P)²+0.0807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0869
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O8 O -0.47513(14) -0.15349(11) -0.24708(10) 0.0431(3) Uani 1 d . . .
O10 O -0.29402(16) -0.09958(14) -0.36382(12) 0.0549(3) Uani 1 d . . .
N2 N -0.84350(16) -0.36469(15) -0.28952(11) 0.0395(3) Uani 1 d . . .
N1 N -0.79958(15) -0.23339(15) -0.24845(11) 0.0394(3) Uani 1 d . . .
N9 N -0.32630(17) -0.18121(16) -0.29206(13) 0.0449(3) Uani 1 d . . .
N15 N -0.98258(19) -0.0884(2) -0.47983(12) 0.0497(4) Uani 1 d . . .
O17 O -0.9900(2) 0.04471(16) -0.46492(13) 0.0653(4) Uani 1 d . . .
O11 O -0.24764(18) -0.27937(17) -0.25544(14) 0.0708(5) Uani 1 d . . .
O16 O -1.0180(2) -0.1487(2) -0.56277(11) 0.0748(5) Uani 1 d . . .
N12 N -0.9917(2) -0.44883(17) -0.43708(12) 0.0505(4) Uani 1 d . . .
O14 O -0.9260(3) -0.56768(17) -0.43519(14) 0.0774(5) Uani 1 d . . .
O13 O -1.1181(2) -0.4243(2) -0.48180(15) 0.0798(5) Uani 1 d . . .
C3 C -0.91805(18) -0.32910(17) -0.37846(13) 0.0377(3) Uani 1 d . . .
C4 C -0.92386(19) -0.17635(18) -0.39382(14) 0.0391(3) Uani 1 d . . .
C7 C -0.5288(2) -0.2671(2) -0.17451(14) 0.0425(4) Uani 1 d . . .
C6 C -0.7022(2) -0.2293(2) -0.15153(14) 0.0457(4) Uani 1 d . . .
C5 C -0.8439(2) -0.11903(18) -0.30864(14) 0.0423(4) Uani 1 d . . .
H6A H -0.748(3) -0.303(3) -0.1017(17) 0.055(6) Uiso 1 d . . .
H7A H -0.519(2) -0.363(2) -0.2108(15) 0.040(5) Uiso 1 d . . .
H5 H -0.815(2) -0.020(2) -0.2915(17) 0.049(5) Uiso 1 d . . .
H6B H -0.712(3) -0.135(3) -0.1223(19) 0.057(6) Uiso 1 d . . .
H7B H -0.463(3) -0.266(2) -0.1093(18) 0.055(6) Uiso 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
O8 N9 1.3851(18) . ?
O8 C7 1.449(2) . ?
O10 N9 1.200(2) . ?
N2 N1 1.3491(19) . ?
N2 C3 1.322(2) . ?
N1 C6 1.467(2) . ?
N1 C5 1.337(2) . ?
N9 O11 1.198(2) . ?
N15 O17 1.224(2) . ?
N15 O16 1.216(2) . ?
N15 C4 1.432(2) . ?
N12 O14 1.209(2) . ?
N12 O13 1.214(2) . ?
N12 C3 1.450(2) . ?
C3 C4 1.400(2) . ?
C4 C5 1.366(3) . ?
C7 C6 1.511(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
N9 O8 C7 113.88(12) . . ?
C3 N2 N1 103.72(13) . . ?
N2 N1 C6 119.44(14) . . ?
C5 N1 N2 113.10(13) . . ?
C5 N1 C6 127.29(14) . . ?
O10 N9 O8 113.39(13) . . ?
O11 N9 O8 117.76(15) . . ?
O11 N9 O10 128.85(16) . . ?
O17 N15 C4 116.78(17) . . ?
O16 N15 O17 124.29(17) . . ?
O16 N15 C4 118.91(17) . . ?
O14 N12 O13 124.35(18) . . ?
O14 N12 C3 117.83(16) . . ?
O13 N12 C3 117.77(17) . . ?
N2 C3 N12 116.62(14) . . ?
N2 C3 C4 112.05(15) . . ?
C4 C3 N12 131.03(16) . . ?
C3 C4 N15 131.90(16) . . ?
C5 C4 N15 123.33(16) . . ?
C5 C4 C3 104.54(15) . . ?
O8 C7 C6 104.71(14) . . ?
N1 C6 C7 111.23(14) . . ?
N1 C5 C4 106.57(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.413
_oxdiff_exptl_absorpt_empirical_full_min 0.661
####################################################################### 
# 
# 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_1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2047538'
loop_
_audit_author_name
_audit_author_address
'fang chen'
;CAEP
China
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2019-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H7 N7 O9'
_chemical_formula_sum            'C6 H7 N7 O9'
_chemical_formula_weight         321.19
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.1729(7)
_cell_length_b                   10.9869(5)
_cell_length_c                   16.6893(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.194(2)
_cell_angle_gamma                90
_cell_volume                     2414.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9747
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47589
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         2.691
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5219
_reflns_number_total             5997
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.396
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.046
_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)+(0.0462P)²+1.3157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0955
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C012(H01A,H01B), C015(H01K,H01L), C017(H01F,H01G), C018(H01M,H01N)
2.b Idealised Me refined as rotating group:
 C014(H01H,H01I,H01J), C016(H01C,H01D,H01E)
;
_atom_sites_solution_hydrogens   geom
_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
O001 O -0.23636(7) 0.71810(9) 0.13570(5) 0.02051(19) Uani 1 1 d . . . . .
O002 O 0.49343(7) 0.41576(8) 0.43280(5) 0.02050(19) Uani 1 1 d . . . . .
O003 O 0.05525(7) 0.52104(8) 0.25357(6) 0.02124(19) Uani 1 1 d . . . . .
O004 O -0.09831(7) 0.60964(8) 0.12965(5) 0.02021(19) Uani 1 1 d . . . . .
O005 O -0.01168(7) 0.83953(8) 0.08588(6) 0.02149(19) Uani 1 1 d . . . . .
O006 O 0.02350(7) 1.03957(8) 0.08358(6) 0.0226(2) Uani 1 1 d . . . . .
O007 O 0.73599(7) 0.54092(9) 0.38535(6) 0.0247(2) Uani 1 1 d . . . . .
O008 O 0.45466(8) 0.22020(9) 0.40820(6) 0.0241(2) Uani 1 1 d . . . . .
O009 O 0.02293(8) 0.87866(9) 0.45901(6) 0.0249(2) Uani 1 1 d . . . . .
O00A O 0.59768(7) 0.64835(9) 0.39356(6) 0.0232(2) Uani 1 1 d . . . . .
O00B O 0.44084(8) 0.74229(8) 0.25156(6) 0.0242(2) Uani 1 1 d . . . . .
O00C O 0.31069(7) 0.68422(9) 0.32108(6) 0.0259(2) Uani 1 1 d . . . . .
O00D O 0.47681(8) 0.40031(10) 0.05781(6) 0.0272(2) Uani 1 1 d . . . . .
O00E O 0.17610(7) 0.58398(9) 0.17635(6) 0.0233(2) Uani 1 1 d . . . . .
O00F O 0.12888(7) 0.76815(10) 0.39232(6) 0.0298(2) Uani 1 1 d . . . . .
O00G O -0.13258(8) 0.97335(10) 0.07762(6) 0.0295(2) Uani 1 1 d . . . . .
O00H O 0.37033(7) 0.50028(11) 0.12973(7) 0.0332(3) Uani 1 1 d . . . . .
O00I O 0.60807(8) 0.27484(11) 0.44318(7) 0.0360(3) Uani 1 1 d . . . . .
N00J N 0.68844(8) 0.50497(9) 0.22667(6) 0.0159(2) Uani 1 1 d . . . . .
N00K N 0.07030(7) 0.71816(9) 0.22738(6) 0.0148(2) Uani 1 1 d . . . . .
N00L N 0.63306(7) 0.47543(9) 0.16118(6) 0.0147(2) Uani 1 1 d . . . . .
N00M N -0.13270(8) 0.79492(9) 0.35791(6) 0.0151(2) Uani 1 1 d . . . . .
N00N N 0.10242(8) 0.60064(9) 0.21847(6) 0.0163(2) Uani 1 1 d . . . . .
N00O N 0.04509(8) 0.81245(9) 0.40300(6) 0.0168(2) Uani 1 1 d . . . . .
N00P N -0.15476(8) 0.68204(9) 0.16285(6) 0.0157(2) Uani 1 1 d . . . . .
N00Q N -0.18851(8) 0.76075(9) 0.29370(6) 0.0160(2) Uani 1 1 d . . . . .
N00R N 0.42956(8) 0.55054(9) 0.29149(6) 0.0159(2) Uani 1 1 d . . . . .
N00S N 0.45496(8) 0.46100(10) 0.11608(6) 0.0180(2) Uani 1 1 d . . . . .
N00T N 0.65445(8) 0.57808(10) 0.35905(6) 0.0179(2) Uani 1 1 d . . . . .
N00U N 0.39109(8) 0.66587(10) 0.28752(6) 0.0183(2) Uani 1 1 d . . . . .
N00V N -0.04194(9) 0.96257(10) 0.08265(6) 0.0200(2) Uani 1 1 d . . . . .
N00W N 0.51987(9) 0.29197(10) 0.42729(7) 0.0218(2) Uani 1 1 d . . . . .
C00X C 0.52049(9) 0.52994(10) 0.25164(7) 0.0145(2) Uani 1 1 d . . . . .
C00Y C -0.12067(9) 0.72711(11) 0.24024(7) 0.0147(2) Uani 1 1 d . . . . .
C00Z C -0.02016(9) 0.73700(10) 0.26805(7) 0.0141(2) Uani 1 1 d . . . . .
C010 C 0.62042(9) 0.53707(11) 0.28062(7) 0.0153(2) Uani 1 1 d . . . . .
C011 C -0.03260(9) 0.78240(10) 0.34448(7) 0.0144(2) Uani 1 1 d . . . . .
C012 C 0.12474(9) 0.81537(11) 0.18584(7) 0.0162(2) Uani 1 1 d . . . . .
H01A H 0.198761 0.801954 0.192386 0.019 Uiso 1 1 calc R . . . .
H01B H 0.108352 0.894615 0.210667 0.019 Uiso 1 1 calc R . . . .
C013 C 0.53312(9) 0.48865(11) 0.17443(7) 0.0148(2) Uani 1 1 d . . . . .
C014 C 0.68484(9) 0.44557(12) 0.08664(7) 0.0193(2) Uani 1 1 d . . . . .
H01H H 0.757958 0.459285 0.093915 0.029 Uiso 1 1 calc GR . . . .
H01I H 0.658550 0.497504 0.043208 0.029 Uiso 1 1 calc GR . . . .
H01J H 0.672558 0.359979 0.073035 0.029 Uiso 1 1 calc GR . . . .
C015 C 0.36811(9) 0.45272(11) 0.32552(7) 0.0163(2) Uani 1 1 d . . . . .
H01K H 0.384899 0.374749 0.299172 0.020 Uiso 1 1 calc R . . . .
H01L H 0.295283 0.469819 0.314859 0.020 Uiso 1 1 calc R . . . .
C016 C -0.18428(10) 0.82875(12) 0.43206(7) 0.0202(2) Uani 1 1 d . . . . .
H01C H -0.171902 0.914962 0.443732 0.030 Uiso 1 1 calc GR . . . .
H01D H -0.157852 0.779015 0.476555 0.030 Uiso 1 1 calc GR . . . .
H01E H -0.257436 0.814796 0.425274 0.030 Uiso 1 1 calc GR . . . .
C017 C 0.09704(10) 0.81988(12) 0.09734(7) 0.0195(2) Uani 1 1 d . . . . .
H01F H 0.134830 0.886650 0.071563 0.023 Uiso 1 1 calc R . . . .
H01G H 0.116629 0.742393 0.071628 0.023 Uiso 1 1 calc R . . . .
C018 C 0.38702(10) 0.44116(12) 0.41507(7) 0.0190(2) Uani 1 1 d . . . . .
H01M H 0.367213 0.517765 0.441786 0.023 Uiso 1 1 calc R . . . .
H01N H 0.344653 0.374644 0.436361 0.023 Uiso 1 1 calc R . . . .


_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
O001 N00P 1.2237(14) . ?
O002 N00W 1.4074(14) . ?
O002 C018 1.4537(15) . ?
O003 N00N 1.2285(14) . ?
O004 N00P 1.2288(13) . ?
O005 N00V 1.4101(14) . ?
O005 C017 1.4570(15) . ?
O006 N00V 1.2077(14) . ?
O007 N00T 1.2221(14) . ?
O008 N00W 1.2041(15) . ?
O009 N00O 1.2246(14) . ?
O00A N00T 1.2268(14) . ?
O00B N00U 1.2293(14) . ?
O00C N00U 1.2250(14) . ?
O00D N00S 1.2187(14) . ?
O00E N00N 1.2239(13) . ?
O00F N00O 1.2227(14) . ?
O00G N00V 1.2010(15) . ?
O00H N00S 1.2213(14) . ?
O00I N00W 1.2012(15) . ?
N00J N00L 1.3412(14) . ?
N00J C010 1.3310(15) . ?
N00K N00N 1.3679(14) . ?
N00K C00Z 1.3990(15) . ?
N00K C012 1.4684(15) . ?
N00L C013 1.3474(15) . ?
N00L C014 1.4683(15) . ?
N00M N00Q 1.3404(14) . ?
N00M C011 1.3492(15) . ?
N00M C016 1.4719(15) . ?
N00O C011 1.4383(15) . ?
N00P C00Y 1.4460(15) . ?
N00Q C00Y 1.3284(15) . ?
N00R N00U 1.3658(14) . ?
N00R C00X 1.4006(15) . ?
N00R C015 1.4670(15) . ?
N00S C013 1.4347(15) . ?
N00T C010 1.4467(16) . ?
C00X C010 1.3950(16) . ?
C00X C013 1.3795(17) . ?
C00Y C00Z 1.3981(16) . ?
C00Z C011 1.3826(16) . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C012 C017 1.5147(17) . ?
C014 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C014 H01J 0.9800 . ?
C015 H01K 0.9900 . ?
C015 H01L 0.9900 . ?
C015 C018 1.5153(17) . ?
C016 H01C 0.9800 . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C017 H01F 0.9900 . ?
C017 H01G 0.9900 . ?
C018 H01M 0.9900 . ?
C018 H01N 0.9900 . ?

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
N00W O002 C018 114.28(9) . . ?
N00V O005 C017 115.05(9) . . ?
C010 N00J N00L 104.65(10) . . ?
N00N N00K C00Z 117.45(9) . . ?
N00N N00K C012 118.69(9) . . ?
C00Z N00K C012 123.42(10) . . ?
N00J N00L C013 110.91(10) . . ?
N00J N00L C014 119.35(10) . . ?
C013 N00L C014 129.48(10) . . ?
N00Q N00M C011 111.12(10) . . ?
N00Q N00M C016 119.19(10) . . ?
C011 N00M C016 129.44(10) . . ?
O003 N00N N00K 117.35(10) . . ?
O00E N00N O003 125.62(11) . . ?
O00E N00N N00K 117.03(10) . . ?
O009 N00O C011 118.50(10) . . ?
O00F N00O O009 125.31(11) . . ?
O00F N00O C011 116.19(10) . . ?
O001 N00P O004 125.29(10) . . ?
O001 N00P C00Y 118.29(10) . . ?
O004 N00P C00Y 116.41(10) . . ?
C00Y N00Q N00M 104.44(10) . . ?
N00U N00R C00X 116.56(10) . . ?
N00U N00R C015 119.42(10) . . ?
C00X N00R C015 123.35(10) . . ?
O00D N00S O00H 125.02(11) . . ?
O00D N00S C013 118.65(10) . . ?
O00H N00S C013 116.33(11) . . ?
O007 N00T O00A 125.55(11) . . ?
O007 N00T C010 118.32(10) . . ?
O00A N00T C010 116.13(10) . . ?
O00B N00U N00R 117.14(10) . . ?
O00C N00U O00B 125.85(11) . . ?
O00C N00U N00R 117.00(10) . . ?
O006 N00V O005 118.02(10) . . ?
O00G N00V O005 112.15(10) . . ?
O00G N00V O006 129.81(12) . . ?
O008 N00W O002 118.30(11) . . ?
O00I N00W O002 112.12(11) . . ?
O00I N00W O008 129.58(12) . . ?
C010 C00X N00R 129.53(11) . . ?
C013 C00X N00R 128.15(11) . . ?
C013 C00X C010 102.18(10) . . ?
N00Q C00Y N00P 119.64(10) . . ?
N00Q C00Y C00Z 113.65(10) . . ?
C00Z C00Y N00P 126.69(10) . . ?
C00Y C00Z N00K 129.62(11) . . ?
C011 C00Z N00K 128.28(11) . . ?
C011 C00Z C00Y 101.81(10) . . ?
N00J C010 N00T 119.62(10) . . ?
N00J C010 C00X 113.23(11) . . ?
C00X C010 N00T 127.12(11) . . ?
N00M C011 N00O 123.23(10) . . ?
N00M C011 C00Z 108.97(10) . . ?
C00Z C011 N00O 127.80(11) . . ?
N00K C012 H01A 109.2 . . ?
N00K C012 H01B 109.2 . . ?
N00K C012 C017 111.97(10) . . ?
H01A C012 H01B 107.9 . . ?
C017 C012 H01A 109.2 . . ?
C017 C012 H01B 109.2 . . ?
N00L C013 N00S 123.75(11) . . ?
N00L C013 C00X 109.02(10) . . ?
C00X C013 N00S 127.22(11) . . ?
N00L C014 H01H 109.5 . . ?
N00L C014 H01I 109.5 . . ?
N00L C014 H01J 109.5 . . ?
H01H C014 H01I 109.5 . . ?
H01H C014 H01J 109.5 . . ?
H01I C014 H01J 109.5 . . ?
N00R C015 H01K 109.4 . . ?
N00R C015 H01L 109.4 . . ?
N00R C015 C018 111.25(10) . . ?
H01K C015 H01L 108.0 . . ?
C018 C015 H01K 109.4 . . ?
C018 C015 H01L 109.4 . . ?
N00M C016 H01C 109.5 . . ?
N00M C016 H01D 109.5 . . ?
N00M C016 H01E 109.5 . . ?
H01C C016 H01D 109.5 . . ?
H01C C016 H01E 109.5 . . ?
H01D C016 H01E 109.5 . . ?
O005 C017 C012 110.43(10) . . ?
O005 C017 H01F 109.6 . . ?
O005 C017 H01G 109.6 . . ?
C012 C017 H01F 109.6 . . ?
C012 C017 H01G 109.6 . . ?
H01F C017 H01G 108.1 . . ?
O002 C018 C015 110.78(10) . . ?
O002 C018 H01M 109.5 . . ?
O002 C018 H01N 109.5 . . ?
C015 C018 H01M 109.5 . . ?
C015 C018 H01N 109.5 . . ?
H01M C018 H01N 108.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
