# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_lsc
_audit_block_doi                 10.5517/ccdc.csd.cc279mmt
_database_code_depnum_ccdc_archive 'CCDC 2064836'
loop_
_audit_author_name
_audit_author_address
'sicheng liao'
;CAEP
China
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-08-26 downloaded from the CCDC.
;
_audit_creation_date             2021-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H2 N8 O6, H2 O'
_chemical_formula_sum            'C4 H4 N8 O7'
_chemical_formula_weight         276.15
_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   13.6771(11)
_cell_length_b                   11.9568(11)
_cell_length_c                   6.1214(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1001.06(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1657
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.756
_cell_measurement_theta_min      2.263
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1004 before and 0.0692 after correction. The Ratio of minimum to maximum transmission is 0.8937. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9152
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         2.262
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_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         0.785
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                1533
_reflns_number_total             1997
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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         0.223
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 523 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         1997
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0449
_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)+(0.0475P)²+0.1435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1109
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H2-HA
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(O2A)=1-FVAR(1)
 Sof(O2)=FVAR(1)
5.a Free rotating group:
 O8(H,HA)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.6619(2) 0.4151(2) 0.7703(5) 0.0310(8) Uani 1 1 d . . . . .
O3 O 0.6692(2) 0.1375(2) 0.3646(6) 0.0343(8) Uani 1 1 d . . . . .
O5 O 0.6054(2) 0.7186(3) 0.9719(6) 0.0407(9) Uani 1 1 d . . . . .
O6 O 0.7071(2) 0.6949(3) 1.2388(6) 0.0461(10) Uani 1 1 d . . . . .
N5 N 0.5738(3) 0.4948(3) 0.5088(7) 0.0303(9) Uani 1 1 d . . . . .
N6 N 0.5890(3) 0.5678(3) 0.6805(7) 0.0291(9) Uani 1 1 d . . . . .
N3 N 0.5855(2) 0.2857(3) 0.2510(7) 0.0293(9) Uani 1 1 d . . . . .
N8 N 0.6624(3) 0.6592(3) 1.0820(7) 0.0358(10) Uani 1 1 d . . . . .
N2 N 0.5974(3) 0.1171(3) 0.0344(7) 0.0352(10) Uani 1 1 d . . . . .
H2 H 0.637584 0.060973 0.010296 0.042 Uiso 1 1 calc DR . . . .
N7 N 0.6775(3) 0.5490(3) 1.0280(7) 0.0333(9) Uani 1 1 d . . . . .
N4 N 0.6805(3) 0.2196(3) 0.5280(7) 0.0346(10) Uani 1 1 d . . . . .
O1 O 0.5136(3) 0.0641(3) -0.2495(8) 0.0697(13) Uani 1 1 d . . . . .
N1 N 0.5224(4) 0.1339(4) -0.1042(9) 0.0572(14) Uani 1 1 d . . . . .
C4 C 0.6415(3) 0.5210(4) 0.8383(8) 0.0281(10) Uani 1 1 d . . . . .
C1 C 0.6130(3) 0.1840(4) 0.2105(8) 0.0283(10) Uani 1 1 d . . . . .
C3 C 0.6194(3) 0.4067(4) 0.5693(8) 0.0291(10) Uani 1 1 d . . . . .
C2 C 0.6289(3) 0.3023(3) 0.4509(8) 0.0272(10) Uani 1 1 d . . . . .
O2 O 0.491(3) 0.236(3) -0.114(5) 0.059(7) Uani 0.47(10) 1 d . . P A 1
O2A O 0.455(4) 0.197(4) -0.043(9) 0.081(14) Uani 0.53(10) 1 d . . P A 2
O8 O 0.7017(3) -0.0684(3) 0.0012(11) 0.0858(18) Uani 1 1 d . U . . .
H H 0.674250 -0.110691 0.110910 0.129 Uiso 1 1 d G . . . .
HA H 0.731193 -0.104847 -0.110073 0.129 Uiso 1 1 d DG . . . .
H6 H 0.562(4) 0.633(5) 0.664(9) 0.051(17) 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
O4 C4 1.362(5) . ?
O4 C3 1.365(5) . ?
O3 N4 1.410(5) . ?
O3 C1 1.338(5) . ?
O5 N8 1.251(5) . ?
O6 N8 1.215(5) . ?
N5 N6 1.382(5) . ?
N5 C3 1.279(6) . ?
N6 C4 1.328(6) . ?
N3 C1 1.297(5) . ?
N3 C2 1.374(6) . ?
N8 N7 1.374(5) . ?
N2 N1 1.346(6) . ?
N2 C1 1.359(6) . ?
N7 C4 1.305(6) . ?
N4 C2 1.303(5) . ?
O1 N1 1.226(6) . ?
N1 O2 1.29(3) . ?
N1 O2A 1.25(3) . ?
C3 C2 1.450(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O4 C3 104.9(4) . . ?
C1 O3 N4 105.9(3) . . ?
C3 N5 N6 103.1(4) . . ?
C4 N6 N5 111.6(4) . . ?
C1 N3 C2 100.4(4) . . ?
O5 N8 N7 120.5(4) . . ?
O6 N8 O5 122.7(4) . . ?
O6 N8 N7 116.8(4) . . ?
N1 N2 C1 122.1(4) . . ?
C4 N7 N8 113.8(4) . . ?
C2 N4 O3 102.2(4) . . ?
O1 N1 N2 115.5(4) . . ?
O1 N1 O2 125.1(9) . . ?
O1 N1 O2A 123.9(11) . . ?
O2 N1 N2 114.9(11) . . ?
O2A N1 N2 117.5(10) . . ?
N6 C4 O4 106.3(4) . . ?
N7 C4 O4 115.7(4) . . ?
N7 C4 N6 138.0(4) . . ?
O3 C1 N2 113.9(4) . . ?
N3 C1 O3 114.9(4) . . ?
N3 C1 N2 131.2(4) . . ?
O4 C3 C2 118.4(4) . . ?
N5 C3 O4 114.1(4) . . ?
N5 C3 C2 127.5(4) . . ?
N3 C2 C3 122.1(4) . . ?
N4 C2 N3 116.5(4) . . ?
N4 C2 C3 121.4(4) . . ?

_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_lsc_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc279lsy
_database_code_depnum_ccdc_archive 'CCDC 2064810'
_audit_update_record             
;
2021-08-18 deposited with the CCDC.	2021-08-26 downloaded from the CCDC.
;
_audit_creation_date             2021-08-09
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 N8 O6, 2(C H6 N3)'
_chemical_formula_sum            'C6 H12 N14 O6'
_chemical_formula_weight         376.30
_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                   5.8001(16)
_cell_length_b                   18.030(5)
_cell_length_c                   7.0255(19)
_cell_angle_alpha                90
_cell_angle_beta                 92.537(9)
_cell_angle_gamma                90
_cell_volume                     734.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2067
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      24.80
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5714
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10.




















SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction cel





 -------------------------------------------------------------------------- Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10. Equivalent reflections defined by point group 2/m    for scaling Equivalent reflections defined by point group 2/m    for error model Reading file 2201983920190811GUA_0m.raw Mean and maximum errors in direction cosine check function =   0.001   0.004





 The mean error should not exceed 0.005, and is usually caused by matrix changes during data processing.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4525
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.115
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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                797
_reflns_number_total             1286
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'SMART (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.033(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0712
_refine_ls_restrained_S_all      1.086
_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)+(0.0896P)²+0.9374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.2123
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2. Shared sites
{O3, N6}
{N3, O4}
3. Uiso/Uaniso restraints and constraints
Uanis(O4) = Uanis(N3)
Uanis(N3) = Uanis(O4)
Uanis(O3) = Uanis(N6)
4. Others
 Fixed Sof: O4(0.5) N6(0.5) O3(0.5) N3(0.5)
5.a X=CH2 refined with riding coordinates:
 N9(H9A,H9B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O4 O 0.3149(6) 0.57982(19) 0.9459(5) 0.0395(10) Uani 0.5 1 d . . P A 2
N6 N 0.0753(6) 0.50562(18) 0.7841(5) 0.0382(9) Uani 0.5 1 d . . P A 2
O1 O -0.3074(6) 0.69312(18) 0.6922(5) 0.0522(11) Uani 1 1 d . . . . .
N2 N -0.0029(7) 0.6379(2) 0.8131(5) 0.0381(11) Uani 1 1 d . . . . .
N9 N -0.0250(7) 0.6746(2) 0.2938(6) 0.0440(12) Uani 1 1 d . . . . .
H9A H -0.105150 0.635305 0.256916 0.053 Uiso 1 1 calc R U . . .
H9B H -0.081089 0.719302 0.272052 0.053 Uiso 1 1 calc R U . . .
C5 C 0.1808(8) 0.6664(2) 0.3824(7) 0.0373(12) Uani 1 1 d . . . . .
C2 C 0.3941(8) 0.5093(3) 0.9490(6) 0.0370(12) Uani 1 1 d . . . . .
C1 C 0.1152(8) 0.5744(3) 0.8399(7) 0.0367(12) Uani 1 1 d . . . . .
O3 O 0.0753(6) 0.50562(18) 0.7841(5) 0.0382(9) Uani 0.5 1 d . . P A 1
N3 N 0.3149(6) 0.57982(19) 0.9459(5) 0.0395(10) Uani 0.5 1 d . . P A 1
N1 N -0.2032(7) 0.6332(2) 0.7133(6) 0.0394(11) Uani 1 1 d . . . . .
O2 O -0.2819(6) 0.57456(17) 0.6438(5) 0.0444(10) Uani 1 1 d . . . . .
N4 N 0.2622(6) 0.4625(2) 0.8557(5) 0.0385(11) Uani 1 1 d . . . . .
N12 N 0.2660(7) 0.5999(2) 0.4156(6) 0.0395(11) Uani 1 1 d . . . . .
H12A H 0.413(9) 0.593(3) 0.468(7) 0.047 Uiso 1 1 d . U . . .
H12B H 0.187(9) 0.557(3) 0.377(7) 0.047 Uiso 1 1 d . U . . .
N14 N 0.2949(8) 0.7260(2) 0.4399(7) 0.0469(12) Uani 1 1 d . . . . .
H14A H 0.431(10) 0.722(3) 0.501(8) 0.056 Uiso 1 1 d . U . . .
H14B H 0.239(9) 0.772(3) 0.418(7) 0.056 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C2 1.352(6) . ?
O4 C1 1.353(6) . ?
N6 C1 1.318(5) . ?
N6 N4 1.409(5) . ?
O1 N1 1.244(5) . ?
N2 C1 1.344(6) . ?
N2 N1 1.333(5) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
N9 C5 1.330(6) . ?
C5 N12 1.314(6) . ?
C5 N14 1.316(6) . ?
C2 C2 1.435(9) 3_667 ?
C2 N3 1.352(6) . ?
C2 N4 1.297(6) . ?
C1 O3 1.318(5) . ?
C1 N3 1.353(6) . ?
O3 N4 1.409(5) . ?
N1 O2 1.242(5) . ?
N12 H12A 0.92(5) . ?
N12 H12B 0.93(5) . ?
N14 H14A 0.89(6) . ?
N14 H14B 0.91(6) . ?

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
C2 O4 C1 102.9(4) . . ?
C1 N6 N4 106.9(3) . . ?
N1 N2 C1 116.5(4) . . ?
H9A N9 H9B 120.0 . . ?
C5 N9 H9A 120.0 . . ?
C5 N9 H9B 120.0 . . ?
N12 C5 N9 120.5(4) . . ?
N12 C5 N14 120.7(5) . . ?
N14 C5 N9 118.8(4) . . ?
O4 C2 C2 120.7(5) . 3_667 ?
N3 C2 C2 120.7(5) . 3_667 ?
N4 C2 O4 114.3(4) . . ?
N4 C2 C2 125.0(5) . 3_667 ?
N4 C2 N3 114.3(4) . . ?
N6 C1 O4 111.5(4) . . ?
N6 C1 N2 132.8(4) . . ?
N2 C1 O4 115.8(4) . . ?
N2 C1 N3 115.8(4) . . ?
O3 C1 N2 132.8(4) . . ?
O3 C1 N3 111.5(4) . . ?
C1 O3 N4 106.9(3) . . ?
C2 N3 C1 102.9(4) . . ?
O1 N1 N2 114.5(4) . . ?
O2 N1 O1 121.6(4) . . ?
O2 N1 N2 123.9(4) . . ?
C2 N4 N6 104.4(3) . . ?
C2 N4 O3 104.4(3) . . ?
C5 N12 H12A 122(3) . . ?
C5 N12 H12B 122(3) . . ?
H12A N12 H12B 116(4) . . ?
C5 N14 H14A 120(3) . . ?
C5 N14 H14B 122(3) . . ?
H14A N14 H14B 118(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N9 H9A N4 0.88 2.12 2.997(5) 172.5 3_566 yes
N9 H9B O1 0.88 2.11 2.963(5) 162.0 4_575 yes
N12 H12B N6 0.93(5) 2.17(5) 3.044(5) 155(4) 3_566 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C2 N4 N6 -0.5(5) . . . . ?
N2 C1 O3 N4 179.9(5) . . . . ?
N2 C1 N3 C2 180.0(4) . . . . ?
C2 O4 C1 N6 0.5(5) . . . . ?
C2 O4 C1 N2 180.0(4) . . . . ?
C2 C2 N3 C1 -179.3(5) 3_667 . . . ?
C2 C2 N4 N6 178.8(6) 3_667 . . . ?
C2 C2 N4 O3 178.8(6) 3_667 . . . ?
C1 O4 C2 C2 -179.3(5) . . . 3_667 ?
C1 O4 C2 N4 0.0(5) . . . . ?
C1 N6 N4 C2 0.7(5) . . . . ?
C1 N2 N1 O1 179.8(4) . . . . ?
C1 N2 N1 O2 -0.9(6) . . . . ?
C1 O3 N4 C2 0.7(5) . . . . ?
O3 C1 N3 C2 0.5(5) . . . . ?
N3 C2 N4 O3 -0.5(5) . . . . ?
N3 C1 O3 N4 -0.8(5) . . . . ?
N1 N2 C1 O4 -178.2(4) . . . . ?
N1 N2 C1 N6 1.1(8) . . . . ?
N1 N2 C1 O3 1.1(8) . . . . ?
N1 N2 C1 N3 -178.2(4) . . . . ?
N4 N6 C1 O4 -0.8(5) . . . . ?
N4 N6 C1 N2 179.9(5) . . . . ?
N4 C2 N3 C1 0.0(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
_audit_block_doi                 10.5517/ccdc.csd.cc27x46j
_database_code_depnum_ccdc_archive 'CCDC 2082617'
loop_
_audit_author_name
_audit_author_address
'sicheng liao'
;CAEP
China
;
_audit_update_record             
;
2021-08-14 deposited with the CCDC.	2021-08-26 downloaded from the CCDC.
;
_audit_creation_date             2021-08-09
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 N8 O6, 2(H2 O), 2(H4 N)'
_chemical_formula_sum            'C4 H12 N10 O8'
_chemical_formula_weight         328.24
_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                   6.7783(4)
_cell_length_b                   6.9837(4)
_cell_length_c                   13.3471(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.397(2)
_cell_angle_gamma                90
_cell_volume                     629.02(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1617
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.395
_cell_measurement_theta_min      3.296
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1084 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.7210.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5006
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.990
_diffrn_reflns_theta_min         3.255
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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                950
_reflns_number_total             1230
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SMART (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1230
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.102
_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)+(0.0257P)²+0.3127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N7-C4B \\sim N7-C4A
 with sigma of 0.001
2. Uiso/Uaniso restraints and constraints
Uanis(N6) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 O4, N6, C4B, C2, N4, O1, N1, C4A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: O4(0.5) N6(0.5) C4B(0.5) O1(0.5) N1(0.5) C4A(0.5)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_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
O6 O 0.6058(2) 0.20340(19) 0.51137(11) 0.0282(4) Uani 1 1 d . . . . .
O8 O 0.6403(2) 0.3782(2) 0.28128(13) 0.0290(4) Uani 1 1 d . . . . .
O4 O 0.879(4) 0.778(3) 0.4634(13) 0.022(3) Uani 0.5 1 d . U P A 1
N6 N 0.845(5) 0.711(4) 0.6147(14) 0.027(3) Uani 0.5 1 d . U P A 1
N10 N 0.5111(3) -0.0035(3) 0.30605(16) 0.0267(5) Uani 1 1 d . . . . .
N7 N 0.7339(2) 0.4843(2) 0.48680(12) 0.0227(4) Uani 1 1 d D . . . .
N8 N 0.6812(2) 0.3522(2) 0.55131(13) 0.0228(4) Uani 1 1 d . . . . .
C4B C 0.816(3) 0.6533(12) 0.5194(9) 0.023(2) Uani 0.5 1 d D . P A 2
H10A H 0.475(5) -0.058(4) 0.371(3) 0.075(10) Uiso 1 1 d . . . . .
H10B H 0.539(4) 0.133(4) 0.309(2) 0.062(9) Uiso 1 1 d . . . . .
H10C H 0.417(5) -0.019(4) 0.259(2) 0.061(10) Uiso 1 1 d . . . . .
H10D H 0.628(4) -0.068(4) 0.286(2) 0.060(8) Uiso 1 1 d . . . . .
H8A H 0.659(4) 0.427(4) 0.342(2) 0.064(10) Uiso 1 1 d . . . . .
H8B H 0.563(5) 0.450(4) 0.245(2) 0.062(10) Uiso 1 1 d . . . . .
O2 O 0.7031(2) 0.3700(2) 0.64401(11) 0.0313(4) Uani 1 1 d . . . . .
C2 C 0.9552(3) 0.9162(3) 0.52105(16) 0.0230(5) Uani 1 1 d . . . . .
N4 N 0.9425(3) 0.8884(2) 0.61615(13) 0.0255(4) Uani 1 1 d . . . . .
O1 O 0.850(3) 0.706(3) 0.6243(11) 0.023(2) Uani 0.5 1 d . . P A 2
N1 N 0.879(5) 0.770(4) 0.4571(17) 0.025(3) Uani 0.5 1 d . . P A 2
C4A C 0.816(2) 0.6429(12) 0.5324(8) 0.019(2) Uani 0.5 1 d D . P A 1


_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
O6 N8 1.255(2) . ?
O8 H8A 0.88(3) . ?
O8 H8B 0.84(3) . ?
O4 C2 1.310(16) . ?
O4 C4A 1.41(2) . ?
N6 N4 1.40(2) . ?
N6 C4A 1.20(3) . ?
N10 H10A 1.00(3) . ?
N10 H10B 0.97(3) . ?
N10 H10C 0.86(3) . ?
N10 H10D 0.97(3) . ?
N7 N8 1.333(2) . ?
N7 C4B 1.358(3) . ?
N7 C4A 1.358(3) . ?
N8 O2 1.239(2) . ?
C4B O1 1.45(2) . ?
C4B N1 1.27(3) . ?
C2 C2 1.456(4) 3_776 ?
C2 N4 1.295(3) . ?
C2 N1 1.40(2) . ?
N4 O1 1.429(17) . ?

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
H8A O8 H8B 109(3) . . ?
C2 O4 C4A 103.6(11) . . ?
C4A N6 N4 113.6(15) . . ?
H10A N10 H10B 114(2) . . ?
H10A N10 H10C 111(3) . . ?
H10A N10 H10D 109(2) . . ?
H10B N10 H10C 106(3) . . ?
H10B N10 H10D 108(2) . . ?
H10C N10 H10D 108(2) . . ?
N8 N7 C4B 121.4(5) . . ?
N8 N7 C4A 113.5(5) . . ?
O6 N8 N7 114.96(16) . . ?
O2 N8 O6 120.88(16) . . ?
O2 N8 N7 124.15(17) . . ?
N7 C4B O1 123.7(10) . . ?
N1 C4B N7 120.2(11) . . ?
N1 C4B O1 116.0(11) . . ?
O4 C2 C2 121.4(10) . 3_776 ?
N4 C2 O4 114.0(10) . . ?
N4 C2 C2 124.6(2) . 3_776 ?
N4 C2 N1 115.7(12) . . ?
N1 C2 C2 119.7(12) . 3_776 ?
C2 N4 N6 101.1(8) . . ?
C2 N4 O1 106.2(6) . . ?
N4 O1 C4B 100.6(10) . . ?
C4B N1 C2 101.4(14) . . ?
N6 C4A O4 107.5(12) . . ?
N6 C4A N7 139.5(13) . . ?
N7 C4A O4 112.9(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N10 H10A O6 1.00(3) 1.99(3) 2.980(2) 171(3) 3_656 yes
N10 H10B O8 0.97(3) 1.89(3) 2.835(2) 162(2) . yes
N10 H10C N6 0.86(3) 2.36(4) 3.06(2) 139(3) 4_565 yes
N10 H10D O8 0.97(3) 1.92(3) 2.853(2) 161(2) 2_645 yes
O8 H8A N7 0.88(3) 1.99(3) 2.855(2) 167(3) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C2 N4 N6 0(2) . . . . ?
N7 C4B O1 N4 177.9(13) . . . . ?
N7 C4B N1 C2 -177.9(16) . . . . ?
N8 N7 C4B O1 -1(3) . . . . ?
N8 N7 C4B N1 174(2) . . . . ?
N8 N7 C4A O4 177.6(14) . . . . ?
N8 N7 C4A N6 -7(4) . . . . ?
C4B N7 N8 O6 179.4(9) . . . . ?
C4B N7 N8 O2 -0.8(10) . . . . ?
C2 O4 C4A N6 4(3) . . . . ?
C2 O4 C4A N7 -179.0(15) . . . . ?
C2 C2 N4 N6 179.7(14) 3_776 . . . ?
C2 C2 N4 O1 -178.6(11) 3_776 . . . ?
C2 C2 N1 C4B -179.9(14) 3_776 . . . ?
C2 N4 O1 C4B -1.3(19) . . . . ?
N4 N6 C4A O4 -5(4) . . . . ?
N4 N6 C4A N7 180.0(17) . . . . ?
N4 C2 N1 C4B 1(3) . . . . ?
O1 C4B N1 C2 -2(3) . . . . ?
N1 C4B O1 N4 2(3) . . . . ?
N1 C2 N4 O1 0(2) . . . . ?
C4A O4 C2 C2 177.8(10) . . . 3_776 ?
C4A O4 C2 N4 -2(2) . . . . ?
C4A N6 N4 C2 3(3) . . . . ?
C4A N7 N8 O6 -179.6(8) . . . . ?
C4A N7 N8 O2 0.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
