# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_0703t_0m
_database_code_depnum_ccdc_archive 'CCDC 2065570'
loop_
_audit_author_name
_audit_author_address
'Yongxing Tang'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H13 N11 O2'
_chemical_formula_weight         247.25

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   3.668(3)
_cell_length_b                   12.731(9)
_cell_length_c                   10.435(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.672(8)
_cell_angle_gamma                90
_cell_volume                     487.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1028
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      23.00

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.137
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4429
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.952
_diffrn_reflns_theta_max         27.711
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             2229
_reflns_number_gt                1805
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_max     0.950
_reflns_Friedel_fraction_full    0.976

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 654 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   3.2(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2229
_refine_ls_number_parameters     162
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.1010
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4023(9) 0.5974(2) 0.7451(3) 0.0394(8) Uani 1 1 d . . . . .
O2 O 0.4625(8) 0.4594(2) 0.6214(3) 0.0374(7) Uani 1 1 d . . . . .
N1 N 0.4639(9) 0.6167(2) 0.3061(3) 0.0256(7) Uani 1 1 d . . . . .
N2 N 0.4417(9) 0.5518(3) 0.2049(3) 0.0303(8) Uani 1 1 d . . . . .
N3 N 0.2684(9) 0.4660(3) 0.2381(3) 0.0303(7) Uani 1 1 d . . . . .
N4 N 0.1695(8) 0.4723(3) 0.3621(3) 0.0278(7) Uani 1 1 d . . . . .
N5 N 0.2410(9) 0.7796(3) 0.6421(3) 0.0325(8) Uani 1 1 d . . . . .
H5A H 0.174270 0.844302 0.644834 0.039 Uiso 1 1 calc R U . . .
H5B H 0.362082 0.752746 0.705124 0.039 Uiso 1 1 calc R U . . .
N6 N -0.0294(9) 0.7648(3) 0.4455(3) 0.0273(7) Uani 1 1 d . . . . .
H6A H -0.094400 0.829599 0.449453 0.033 Uiso 1 1 calc R U . . .
H6B H -0.085719 0.727815 0.379160 0.033 Uiso 1 1 calc R U . . .
N7 N 0.3783(9) 0.5555(2) 0.6324(3) 0.0266(7) Uani 1 1 d . . . . .
N8 N 0.7287(10) 0.4797(3) 0.9535(3) 0.0363(8) Uani 1 1 d . . . . .
H8A H 0.636801 0.513008 0.889108 0.044 Uiso 1 1 calc R U . . .
H8B H 0.776917 0.512550 1.023668 0.044 Uiso 1 1 calc R U . . .
N9 N 0.7234(11) 0.3270(3) 0.8377(3) 0.0409(9) Uani 1 1 d . . . . .
H9A H 0.631431 0.359836 0.772948 0.049 Uiso 1 1 calc R U . . .
H9B H 0.767905 0.260856 0.832610 0.049 Uiso 1 1 calc R U . . .
N10 N 0.9347(10) 0.3267(3) 1.0460(3) 0.0336(8) Uani 1 1 d . . . . .
H10 H 0.966611 0.358103 1.118224 0.040 Uiso 1 1 calc R U . . .
N11 N 1.0271(13) 0.2200(3) 1.0316(4) 0.0403(9) Uani 1 1 d . . . . .
C1 C 0.7960(10) 0.3781(3) 0.9446(3) 0.0271(9) Uani 1 1 d . . . . .
C2 C 0.1578(9) 0.7218(3) 0.5418(3) 0.0227(8) Uani 1 1 d . . . . .
C3 C 0.2657(10) 0.6118(3) 0.5298(3) 0.0207(7) Uani 1 1 d . . . . .
C4 C 0.2944(9) 0.5656(3) 0.4011(3) 0.0221(8) Uani 1 1 d . . . . .
H11A H 1.262(19) 0.206(5) 1.005(6) 0.10(3) Uiso 1 1 d . . . . .
H11B H 1.002(14) 0.194(4) 1.103(5) 0.049(16) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N7 1.294(4) . ?
O2 N7 1.267(4) . ?
N1 N2 1.343(4) . ?
N1 C4 1.344(4) . ?
N2 N3 1.313(5) . ?
N3 N4 1.350(4) . ?
N4 C4 1.334(5) . ?
N5 C2 1.313(5) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N6 C2 1.329(5) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N7 C3 1.350(4) . ?
N8 C1 1.320(5) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N9 C1 1.315(5) . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
N10 C1 1.340(5) . ?
N10 N11 1.409(5) . ?
N10 H10 0.8600 . ?
N11 H11A 0.92(7) . ?
N11 H11B 0.83(5) . ?
C2 C3 1.460(5) . ?
C3 C4 1.472(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
N2 N1 C4 104.9(3) . . ?
N3 N2 N1 109.2(3) . . ?
N2 N3 N4 109.9(3) . . ?
C4 N4 N3 104.5(3) . . ?
C2 N5 H5A 120.0 . . ?
C2 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C2 N6 H6A 120.0 . . ?
C2 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
O2 N7 O1 117.8(3) . . ?
O2 N7 C3 120.9(3) . . ?
O1 N7 C3 121.2(3) . . ?
C1 N8 H8A 120.0 . . ?
C1 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C1 N9 H9A 120.0 . . ?
C1 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C1 N10 N11 118.4(4) . . ?
C1 N10 H10 120.8 . . ?
N11 N10 H10 120.8 . . ?
N10 N11 H11A 116(4) . . ?
N10 N11 H11B 105(3) . . ?
H11A N11 H11B 108(5) . . ?
N9 C1 N8 120.5(4) . . ?
N9 C1 N10 120.0(4) . . ?
N8 C1 N10 119.5(4) . . ?
N5 C2 N6 119.0(3) . . ?
N5 C2 C3 123.0(4) . . ?
N6 C2 C3 117.9(3) . . ?
N7 C3 C2 121.5(3) . . ?
N7 C3 C4 119.1(3) . . ?
C2 C3 C4 119.0(3) . . ?
N4 C4 N1 111.5(3) . . ?
N4 C4 C3 127.3(3) . . ?
N1 C4 C3 121.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 N2 N3 -0.2(4) . . . . ?
N1 N2 N3 N4 0.4(4) . . . . ?
N2 N3 N4 C4 -0.4(4) . . . . ?
N11 N10 C1 N9 5.1(6) . . . . ?
N11 N10 C1 N8 -175.8(4) . . . . ?
O2 N7 C3 C2 178.2(4) . . . . ?
O1 N7 C3 C2 -1.5(5) . . . . ?
O2 N7 C3 C4 -9.3(5) . . . . ?
O1 N7 C3 C4 171.0(3) . . . . ?
N5 C2 C3 N7 16.5(5) . . . . ?
N6 C2 C3 N7 -164.3(3) . . . . ?
N5 C2 C3 C4 -156.0(3) . . . . ?
N6 C2 C3 C4 23.3(5) . . . . ?
N3 N4 C4 N1 0.3(4) . . . . ?
N3 N4 C4 C3 -179.1(3) . . . . ?
N2 N1 C4 N4 0.0(4) . . . . ?
N2 N1 C4 C3 179.3(3) . . . . ?
N7 C3 C4 N4 52.2(5) . . . . ?
C2 C3 C4 N4 -135.1(4) . . . . ?
N7 C3 C4 N1 -127.1(4) . . . . ?
C2 C3 C4 N1 45.6(5) . . . . ?

_refine_diff_density_max         0.213
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_T_0m
_database_code_depnum_ccdc_archive 'CCDC 2065571'
loop_
_audit_author_name
_audit_author_address
'Yongxing Tang'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2021-05-09 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H13 N13 O2'
_chemical_formula_weight         275.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   6.8842(15)
_cell_length_b                   11.841(3)
_cell_length_c                   13.831(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.291(3)
_cell_angle_gamma                90
_cell_volume                     1115.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3499
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.134
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5691
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.990
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2016
_reflns_number_gt                1821
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1100P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2016
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.26789(14) 0.63250(10) 0.55733(12) 0.0611(4) Uani 1 1 d . . . . .
O2 O 0.53589(15) 0.53753(8) 0.60338(8) 0.0395(3) Uani 1 1 d . . . . .
H2 H 0.305(2) 0.1913(13) 0.6923(11) 0.030(4) Uiso 1 1 d . . . . .
N2 N 0.20277(17) 0.17279(10) 0.71186(8) 0.0295(3) Uani 1 1 d . . . . .
N3 N 0.14527(18) 0.05810(10) 0.71016(10) 0.0332(3) Uani 1 1 d . . . . .
N4 N -0.10564(15) 0.22285(10) 0.74170(9) 0.0308(3) Uani 1 1 d . . . . .
H4 H -0.136(2) 0.1531(16) 0.7359(12) 0.040(4) Uiso 1 1 d . . . . .
N5 N -0.24211(17) 0.30896(10) 0.75300(10) 0.0325(3) Uani 1 1 d . . . . .
N6 N 0.11769(16) 0.35994(10) 0.71695(9) 0.0310(3) Uani 1 1 d . . . . .
H6 H 0.037(2) 0.4105(14) 0.7332(11) 0.029(4) Uiso 1 1 d . . . . .
N7 N 0.31603(17) 0.38812(10) 0.71331(11) 0.0349(3) Uani 1 1 d . . . . .
N9 N 0.86104(15) 0.60864(9) 0.54835(9) 0.0339(3) Uani 1 1 d . . . . .
H9A H 0.986222 0.606910 0.549431 0.041 Uiso 1 1 calc R U . . .
H9B H 0.797467 0.547034 0.553987 0.041 Uiso 1 1 calc R U . . .
N10 N 0.86800(15) 0.79927(9) 0.52954(9) 0.0315(3) Uani 1 1 d . . . . .
H10A H 0.993133 0.796153 0.530756 0.038 Uiso 1 1 calc R U . . .
H10B H 0.808499 0.863262 0.522777 0.038 Uiso 1 1 calc R U . . .
N11 N 0.47858(15) 0.85615(9) 0.40560(8) 0.0293(3) Uani 1 1 d . . . . .
N12 N 0.35797(17) 0.94522(10) 0.39231(9) 0.0337(3) Uani 1 1 d . . . . .
N13 N 0.25764(16) 0.95272(9) 0.46571(9) 0.0359(3) Uani 1 1 d . . . . .
N14 N 0.31050(17) 0.86931(10) 0.52936(9) 0.0347(3) Uani 1 1 d . . . . .
N15 N 0.45372(16) 0.62566(10) 0.56515(9) 0.0310(3) Uani 1 1 d . . . . .
C1 C 0.44639(16) 0.81115(10) 0.49038(9) 0.0232(3) Uani 1 1 d . . . . .
C2 C 0.55577(17) 0.71227(10) 0.53350(9) 0.0250(3) Uani 1 1 d . . . . .
C3 C 0.76684(17) 0.70547(10) 0.53809(8) 0.0234(3) Uani 1 1 d . . . . .
C4 C 0.07129(17) 0.25153(10) 0.72301(8) 0.0234(3) Uani 1 1 d . . . . .
H3A H 0.134(4) 0.033(2) 0.6494(19) 0.081(7) Uiso 1 1 d . . . . .
H3B H 0.238(3) 0.0180(15) 0.7522(12) 0.046(4) Uiso 1 1 d . . . . .
H5A H -0.276(3) 0.3055(15) 0.8123(15) 0.051(5) Uiso 1 1 d . . . . .
H5B H -0.358(2) 0.2933(14) 0.7101(12) 0.045(5) Uiso 1 1 d . . . . .
H7A H 0.364(2) 0.4278(16) 0.7688(13) 0.046(5) Uiso 1 1 d . . . . .
H7B H 0.309(2) 0.4341(15) 0.6623(14) 0.045(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N15 1.2708(15) . ?
O2 N15 1.2658(15) . ?
N2 C4 1.3238(18) . ?
N2 N3 1.4139(17) . ?
N2 H2 0.820(17) . ?
N3 H3A 0.88(3) . ?
N3 H3B 0.932(19) . ?
N4 C4 1.3253(16) . ?
N4 N5 1.4104(16) . ?
N4 H4 0.854(18) . ?
N5 H5A 0.88(2) . ?
N5 H5B 0.940(17) . ?
N6 C4 1.3284(18) . ?
N6 N7 1.4135(15) . ?
N6 H6 0.870(17) . ?
N7 H7A 0.920(18) . ?
N7 H7B 0.887(19) . ?
N9 C3 1.3149(16) . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
N10 C3 1.3253(16) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N11 C1 1.3353(17) . ?
N11 N12 1.3385(16) . ?
N12 N13 1.3107(17) . ?
N13 N14 1.3381(17) . ?
N14 C1 1.3363(17) . ?
N15 C2 1.3513(17) . ?
C1 C2 1.4711(17) . ?
C2 C3 1.4475(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
C4 N2 N3 118.94(11) . . ?
C4 N2 H2 119.0(11) . . ?
N3 N2 H2 120.2(11) . . ?
N2 N3 H3A 109.0(15) . . ?
N2 N3 H3B 108.3(11) . . ?
H3A N3 H3B 112.4(19) . . ?
C4 N4 N5 118.81(11) . . ?
C4 N4 H4 116.9(11) . . ?
N5 N4 H4 123.4(11) . . ?
N4 N5 H5A 109.6(12) . . ?
N4 N5 H5B 107.7(10) . . ?
H5A N5 H5B 105.5(15) . . ?
C4 N6 N7 118.21(11) . . ?
C4 N6 H6 118.6(10) . . ?
N7 N6 H6 120.4(10) . . ?
N6 N7 H7A 108.8(10) . . ?
N6 N7 H7B 103.5(11) . . ?
H7A N7 H7B 108.7(17) . . ?
C3 N9 H9A 120.0 . . ?
C3 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C3 N10 H10A 120.0 . . ?
C3 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C1 N11 N12 104.88(11) . . ?
N13 N12 N11 109.44(10) . . ?
N12 N13 N14 109.62(10) . . ?
C1 N14 N13 104.76(11) . . ?
O2 N15 O1 118.16(11) . . ?
O2 N15 C2 122.63(11) . . ?
O1 N15 C2 119.21(12) . . ?
N11 C1 N14 111.29(11) . . ?
N11 C1 C2 122.24(11) . . ?
N14 C1 C2 126.43(12) . . ?
N15 C2 C3 120.61(11) . . ?
N15 C2 C1 118.41(11) . . ?
C3 C2 C1 120.93(10) . . ?
N9 C3 N10 118.90(11) . . ?
N9 C3 C2 121.97(11) . . ?
N10 C3 C2 119.11(11) . . ?
N2 C4 N4 120.35(12) . . ?
N2 C4 N6 119.90(11) . . ?
N4 C4 N6 119.74(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N11 N12 N13 -0.27(13) . . . . ?
N11 N12 N13 N14 0.38(13) . . . . ?
N12 N13 N14 C1 -0.33(13) . . . . ?
N12 N11 C1 N14 0.06(14) . . . . ?
N12 N11 C1 C2 -178.07(10) . . . . ?
N13 N14 C1 N11 0.16(14) . . . . ?
N13 N14 C1 C2 178.19(11) . . . . ?
O2 N15 C2 C3 2.86(19) . . . . ?
O1 N15 C2 C3 -177.75(13) . . . . ?
O2 N15 C2 C1 -179.82(11) . . . . ?
O1 N15 C2 C1 -0.43(19) . . . . ?
N11 C1 C2 N15 -131.56(13) . . . . ?
N14 C1 C2 N15 50.62(17) . . . . ?
N11 C1 C2 C3 45.76(16) . . . . ?
N14 C1 C2 C3 -132.07(13) . . . . ?
N15 C2 C3 N9 17.81(18) . . . . ?
C1 C2 C3 N9 -159.44(12) . . . . ?
N15 C2 C3 N10 -163.71(13) . . . . ?
C1 C2 C3 N10 19.03(17) . . . . ?
N3 N2 C4 N4 6.46(18) . . . . ?
N3 N2 C4 N6 -174.59(11) . . . . ?
N5 N4 C4 N2 -179.91(11) . . . . ?
N5 N4 C4 N6 1.13(18) . . . . ?
N7 N6 C4 N2 -9.37(18) . . . . ?
N7 N6 C4 N4 169.60(12) . . . . ?

_refine_diff_density_max         0.215
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_mo_210508_Y_0m
_database_code_depnum_ccdc_archive 'CCDC 2065569'
_audit_update_record             
;
2021-05-11 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2021-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C3 H4 N7 O2, C H6 N3'
_chemical_formula_sum            'C4 H10 N10 O2'
_chemical_formula_weight         230.19
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.4130(4)
_cell_length_b                   9.8706(4)
_cell_length_c                   11.1959(4)
_cell_angle_alpha                85.603(2)
_cell_angle_beta                 86.325(2)
_cell_angle_gamma                83.788(2)
_cell_volume                     920.08(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7611
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.86
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.6617
_exptl_crystal_description       block
_exptl_crystal_F_000             480.1740
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19709
_diffrn_reflns_theta_full        27.1155
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         2.44
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3448
_reflns_number_total             4067
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.3204
_refine_diff_density_min         -0.2471
_refine_diff_density_rms         0.0607
_refine_ls_d_res_high            0.7797
_refine_ls_d_res_low             8.3503
_refine_ls_goodness_of_fit_ref   1.0696
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.0696
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+0.1978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0933
_olex2_refinement_description    
;
;
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_refinement_flags_posn
O1 O 1.24908(11) 0.05665(10) 0.40009(8) 0.0271(2) Uani 1.000000 .
O2 O 1.06048(11) 0.13910(10) 0.52410(8) 0.0269(2) Uani 1.000000 .
O3 O 0.45085(11) 0.33278(10) 0.13798(8) 0.0278(2) Uani 1.000000 .
O4 O 0.28200(11) 0.45698(10) 0.02465(8) 0.0275(2) Uani 1.000000 .
N1 N 0.60519(16) 0.24029(12) -0.08305(10) 0.0270(3) Uani 1.000000 .
N2 N 0.62042(14) 0.21311(12) -0.28606(10) 0.0238(2) Uani 1.000000 .
N3 N 0.42773(14) 0.36878(12) -0.20371(11) 0.0234(2) Uani 1.000000 .
N4 N 1.19673(14) 0.08404(12) 0.75007(11) 0.0241(2) Uani 1.000000 .
N5 N 1.39615(14) -0.02373(12) 0.63121(10) 0.0248(2) Uani 1.000000 .
N6 N 1.41637(15) -0.03310(12) 0.83583(11) 0.0256(2) Uani 1.000000 .
N7 N 0.78209(14) 0.29498(12) 0.24862(10) 0.0235(2) Uani 1.000000 .
N8 N 0.80780(14) 0.27194(13) 0.45002(10) 0.0261(3) Uani 1.000000 .
N9 N 1.19966(15) 0.03913(12) 0.17078(10) 0.0303(3) Uani 1.000000 .
N10 N 1.21275(15) 0.04922(13) 0.05034(10) 0.0314(3) Uani 1.000000 .
N11 N 1.11241(14) 0.14894(12) 0.00855(10) 0.0292(3) Uani 1.000000 .
N12 N 1.03127(14) 0.20892(12) 0.10071(10) 0.0280(3) Uani 1.000000 .
N13 N 1.11228(12) 0.12239(11) 0.41616(9) 0.0193(2) Uani 1.000000 .
N14 N 0.21433(13) 0.42487(12) 0.45165(9) 0.0235(2) Uani 1.000000 .
N15 N 0.31179(13) 0.37799(12) 0.53919(10) 0.0244(2) Uani 1.000000 .
N16 N 0.45200(13) 0.33615(12) 0.49132(10) 0.0253(2) Uani 1.000000 .
N17 N 0.45258(13) 0.35478(12) 0.37107(10) 0.0250(2) Uani 1.000000 .
N18 N 0.00867(14) 0.58078(13) 0.32057(10) 0.0258(3) Uani 1.000000 .
N19 N 0.03406(15) 0.58939(13) 0.11652(11) 0.0281(3) Uani 1.000000 .
N20 N 0.32502(12) 0.41481(10) 0.13003(9) 0.0192(2) Uani 1.000000 .
C1 C 0.55046(15) 0.27327(12) -0.19116(11) 0.0196(2) Uani 1.000000 .
C2 C 1.33638(14) 0.00843(12) 0.73920(11) 0.0191(2) Uani 1.000000 .
C3 C 0.86853(14) 0.24824(12) 0.34091(11) 0.0187(2) Uani 1.000000 .
C4 C 1.02499(14) 0.17129(12) 0.32105(11) 0.0172(2) Uani 1.000000 .
C5 C 1.08721(14) 0.13973(12) 0.19973(11) 0.0177(2) Uani 1.000000 .
C6 C 0.09065(14) 0.54395(12) 0.22151(11) 0.0182(2) Uani 1.000000 .
C7 C 0.24043(14) 0.45584(12) 0.23113(10) 0.0168(2) Uani 1.000000 .
C8 C 0.30375(14) 0.41010(12) 0.34880(10) 0.0165(2) Uani 1.000000 .
H1a H 0.556(2) 0.2786(19) -0.0198(17) 0.037(5) Uiso 1.000000 .
H1b H 0.684(2) 0.1788(19) -0.0754(16) 0.040(5) Uiso 1.000000 .
H2a H 0.579(2) 0.2315(17) -0.3573(16) 0.029(4) Uiso 1.000000 .
H2b H 0.682(2) 0.1367(19) -0.2747(16) 0.037(5) Uiso 1.000000 .
H3a H 0.389(2) 0.4061(17) -0.1428(16) 0.028(4) Uiso 1.000000 .
H3b H 0.397(2) 0.3882(17) -0.2723(17) 0.033(4) Uiso 1.000000 .
H4a H 1.149(2) 0.1039(17) 0.6871(17) 0.033(4) Uiso 1.000000 .
H4b H 1.155(2) 0.0980(18) 0.8182(18) 0.037(5) Uiso 1.000000 .
H5a H 1.487(2) -0.0768(19) 0.6269(16) 0.038(5) Uiso 1.000000 .
H5b H 1.340(2) 0.0010(18) 0.5661(17) 0.037(5) Uiso 1.000000 .
H6a H 1.370(2) -0.0099(17) 0.9027(17) 0.032(4) Uiso 1.000000 .
H6b H 1.509(3) -0.081(2) 0.8267(19) 0.055(6) Uiso 1.000000 .
H7a H 0.682(2) 0.3245(17) 0.2644(15) 0.033(4) Uiso 1.000000 .
H7b H 0.8227(19) 0.2773(16) 0.1771(15) 0.026(4) Uiso 1.000000 .
H8a H 0.865(2) 0.2364(18) 0.5132(16) 0.035(4) Uiso 1.000000 .
H8b H 0.713(2) 0.321(2) 0.4603(17) 0.045(5) Uiso 1.000000 .
H18a H 0.041(2) 0.5444(18) 0.3903(17) 0.038(5) Uiso 1.000000 .
H18b H -0.085(2) 0.6252(18) 0.3183(16) 0.037(5) Uiso 1.000000 .
H19a H -0.052(2) 0.647(2) 0.1130(17) 0.048(5) Uiso 1.000000 .
H19b H 0.095(2) 0.567(2) 0.0504(18) 0.048(5) Uiso 1.000000 .


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 N13 1.2680(14) . ?
O2 N13 1.2748(14) . ?
O3 N20 1.2648(14) . ?
O4 N20 1.2819(13) . ?
N1 C1 1.3273(17) . ?
N1 H1a 0.89(2) . ?
N1 H1b 0.852(19) . ?
N2 C1 1.3300(16) . ?
N2 H2a 0.889(18) . ?
N2 H2b 0.874(19) . ?
N3 C1 1.3274(17) . ?
N3 H3a 0.832(18) . ?
N3 H3b 0.829(19) . ?
N4 C2 1.3259(17) . ?
N4 H4a 0.834(19) . ?
N4 H4b 0.833(19) . ?
N5 C2 1.3273(17) . ?
N5 H5a 0.88(2) . ?
N5 H5b 0.900(19) . ?
N6 C2 1.3255(16) . ?
N6 H6a 0.855(19) . ?
N6 H6b 0.87(2) . ?
N7 C3 1.3266(16) . ?
N7 H7a 0.876(18) . ?
N7 H7b 0.873(17) . ?
N8 C3 1.3213(16) . ?
N8 H8a 0.906(18) . ?
N8 H8b 0.90(2) . ?
N9 N10 1.3427(16) . ?
N9 C5 1.3390(16) . ?
N10 N11 1.3041(16) . ?
N11 N12 1.3405(15) . ?
N12 C5 1.3409(16) . ?
N13 C4 1.3605(15) . ?
N14 N15 1.3410(15) . ?
N14 C8 1.3432(15) . ?
N15 N16 1.3025(16) . ?
N16 N17 1.3445(15) . ?
N17 C8 1.3414(16) . ?
N18 C6 1.3219(16) . ?
N18 H18a 0.880(19) . ?
N18 H18b 0.857(19) . ?
N19 C6 1.3244(16) . ?
N19 H19a 0.87(2) . ?
N19 H19b 0.90(2) . ?
N20 C7 1.3624(15) . ?
C3 C4 1.4598(16) . ?
C4 C5 1.4678(16) . ?
C6 C7 1.4566(16) . ?
C7 C8 1.4731(16) . ?

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
H1a N1 C1 119.6(12) . . ?
H1b N1 C1 119.0(12) . . ?
H1b N1 H1a 121.3(17) . . ?
H2a N2 C1 119.5(11) . . ?
H2b N2 C1 119.0(12) . . ?
H2b N2 H2a 117.8(16) . . ?
H3a N3 C1 118.0(11) . . ?
H3b N3 C1 117.4(12) . . ?
H3b N3 H3a 124.6(17) . . ?
H4a N4 C2 116.1(12) . . ?
H4b N4 C2 119.5(13) . . ?
H4b N4 H4a 123.6(17) . . ?
H5a N5 C2 117.7(12) . . ?
H5b N5 C2 120.3(11) . . ?
H5b N5 H5a 121.7(16) . . ?
H6a N6 C2 115.6(12) . . ?
H6b N6 C2 118.6(14) . . ?
H6b N6 H6a 125.7(18) . . ?
H7a N7 C3 117.3(11) . . ?
H7b N7 C3 117.2(11) . . ?
H7b N7 H7a 124.1(15) . . ?
H8a N8 C3 118.0(11) . . ?
H8b N8 C3 120.3(12) . . ?
H8b N8 H8a 121.6(17) . . ?
C5 N9 N10 104.72(10) . . ?
N11 N10 N9 110.14(11) . . ?
N12 N11 N10 109.05(11) . . ?
C5 N12 N11 105.42(10) . . ?
O2 N13 O1 117.37(10) . . ?
C4 N13 O1 120.63(10) . . ?
C4 N13 O2 122.00(10) . . ?
C8 N14 N15 105.40(10) . . ?
N16 N15 N14 109.09(10) . . ?
N17 N16 N15 110.31(10) . . ?
C8 N17 N16 104.56(10) . . ?
H18a N18 C6 118.9(12) . . ?
H18b N18 C6 121.4(12) . . ?
H18b N18 H18a 118.4(17) . . ?
H19a N19 C6 120.4(13) . . ?
H19b N19 C6 116.8(12) . . ?
H19b N19 H19a 122.3(18) . . ?
O4 N20 O3 117.62(10) . . ?
C7 N20 O3 120.19(10) . . ?
C7 N20 O4 122.18(10) . . ?
N2 C1 N1 120.14(12) . . ?
N3 C1 N1 119.30(12) . . ?
N3 C1 N2 120.55(12) . . ?
N5 C2 N4 119.67(12) . . ?
N6 C2 N4 119.92(12) . . ?
N6 C2 N5 120.41(12) . . ?
N8 C3 N7 118.08(12) . . ?
C4 C3 N7 120.29(11) . . ?
C4 C3 N8 121.62(11) . . ?
C3 C4 N13 120.00(11) . . ?
C5 C4 N13 118.97(11) . . ?
C5 C4 C3 120.97(10) . . ?
N12 C5 N9 110.66(11) . . ?
C4 C5 N9 126.70(11) . . ?
C4 C5 N12 122.60(11) . . ?
N19 C6 N18 118.71(12) . . ?
C7 C6 N18 119.14(11) . . ?
C7 C6 N19 122.16(11) . . ?
C6 C7 N20 119.94(10) . . ?
C8 C7 N20 118.82(10) . . ?
C8 C7 C6 121.23(10) . . ?
N17 C8 N14 110.64(10) . . ?
C7 C8 N14 121.93(10) . . ?
C7 C8 N17 127.39(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
