# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_20231131_0m
_database_code_depnum_ccdc_archive 'CCDC 2433343'
loop_
_audit_author_name
_audit_author_address
LJL
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2025-03-23 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_audit_creation_date             2023-07-16
_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         'H2 O, C6 H8 N8'
_chemical_formula_sum            'C6 H10 N8 O'
_chemical_formula_weight         210.22
_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                   3.6169(6)
_cell_length_b                   19.782(3)
_cell_length_c                   11.752(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.717(7)
_cell_angle_gamma                90
_cell_volume                     838.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1291
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.686
_cell_measurement_theta_min      2.696
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1191 before and 0.0747 after correction. The Ratio of minimum to maximum transmission is 0.7372. 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    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         2.021
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                993
_reflns_number_total             1725
_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         0.230
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.049
_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)+(0.0584P)²+0.5202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1634
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N3-H3A = N3-H3B
 0.84 with sigma of 0.02
 O001-H00A = O001-H00B
 0.84 with sigma of 0.02
 N4-H4A = N4-H4B
 0.87 with sigma of 0.02
 N7-H7B = N7-H7A
 0.87 with sigma of 0.02
 N8-H8B = N8-H8A
 0.87 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_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 -0.1773(8) 0.58013(13) 0.8079(2) 0.0320(6) Uani 1 1 d D . . . .
N5 N 0.6054(7) 0.30606(13) 0.5835(2) 0.0223(7) Uani 1 1 d . . . . .
N6 N 0.6502(7) 0.30444(14) 0.8255(2) 0.0236(7) Uani 1 1 d . . . . .
N7 N 0.8469(8) 0.19859(15) 0.5846(2) 0.0249(7) Uani 1 1 d D . . . .
N2 N 0.1893(7) 0.46786(14) 0.6438(2) 0.0242(7) Uani 1 1 d . . . . .
N8 N 0.8665(9) 0.19525(16) 0.8231(3) 0.0288(7) Uani 1 1 d D . . . .
N1 N 0.2245(8) 0.46791(15) 0.7620(2) 0.0275(7) Uani 1 1 d . . . . .
N4 N 0.2610(9) 0.41647(16) 0.4719(2) 0.0284(7) Uani 1 1 d D . . . .
N3 N 0.4180(10) 0.42156(18) 0.9363(3) 0.0359(8) Uani 1 1 d D . . . .
C2 C 0.4841(9) 0.35889(16) 0.6457(3) 0.0213(8) Uani 1 1 d . . . . .
C5 C 0.7536(9) 0.25193(17) 0.7672(3) 0.0230(8) Uani 1 1 d . . . . .
C4 C 0.5104(9) 0.35844(16) 0.7636(3) 0.0223(8) Uani 1 1 d . . . . .
C1 C 0.3159(9) 0.41631(17) 0.5889(3) 0.0227(8) Uani 1 1 d . . . . .
C6 C 0.7346(9) 0.25282(17) 0.6418(3) 0.0218(7) Uani 1 1 d . . . . .
C3 C 0.3758(9) 0.41644(17) 0.8184(3) 0.0249(8) Uani 1 1 d . . . . .
H3A H 0.268(7) 0.4510(13) 0.968(2) 0.010(8) Uiso 1 1 d D . . . .
H3B H 0.440(12) 0.3833(14) 0.970(3) 0.058(14) Uiso 1 1 d D . . . .
H00A H -0.043(10) 0.5462(15) 0.797(4) 0.054(14) Uiso 1 1 d D . . . .
H00B H -0.388(9) 0.563(3) 0.795(5) 0.11(2) Uiso 1 1 d D . . . .
H4A H 0.174(10) 0.4542(13) 0.439(3) 0.041(11) Uiso 1 1 d D . . . .
H4B H 0.429(8) 0.3950(17) 0.433(3) 0.039(11) Uiso 1 1 d D . . . .
H7A H 0.803(11) 0.200(2) 0.5102(17) 0.051(13) Uiso 1 1 d D . . . .
H7B H 0.946(10) 0.1621(14) 0.616(3) 0.039(11) Uiso 1 1 d D . . . .
H8A H 0.978(10) 0.1606(15) 0.794(3) 0.048(13) Uiso 1 1 d D . . . .
H8B H 0.864(12) 0.196(2) 0.8963(17) 0.058(14) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 H00A 0.845(19) . ?
O001 H00B 0.83(2) . ?
N5 C2 1.368(4) . ?
N5 C6 1.321(4) . ?
N6 C5 1.316(4) . ?
N6 C4 1.366(4) . ?
N7 C6 1.347(4) . ?
N7 H7A 0.876(19) . ?
N7 H7B 0.875(19) . ?
N2 N1 1.384(4) . ?
N2 C1 1.310(4) . ?
N8 C5 1.346(4) . ?
N8 H8A 0.880(19) . ?
N8 H8B 0.861(19) . ?
N1 C3 1.310(4) . ?
N4 C1 1.373(4) . ?
N4 H4A 0.883(19) . ?
N4 H4B 0.898(19) . ?
N3 C3 1.385(4) . ?
N3 H3A 0.896(17) . ?
N3 H3B 0.858(19) . ?
C2 C4 1.381(4) . ?
C2 C1 1.428(5) . ?
C5 C6 1.469(4) . ?
C4 C3 1.421(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
H00A O001 H00B 101(5) . . ?
C6 N5 C2 116.6(3) . . ?
C5 N6 C4 116.6(3) . . ?
C6 N7 H7A 116(3) . . ?
C6 N7 H7B 125(2) . . ?
H7A N7 H7B 119(4) . . ?
C1 N2 N1 119.2(3) . . ?
C5 N8 H8A 126(3) . . ?
C5 N8 H8B 117(3) . . ?
H8A N8 H8B 117(4) . . ?
C3 N1 N2 120.5(3) . . ?
C1 N4 H4A 117(2) . . ?
C1 N4 H4B 117(2) . . ?
H4A N4 H4B 114(3) . . ?
C3 N3 H3A 116.2(19) . . ?
C3 N3 H3B 114(3) . . ?
H3A N3 H3B 115(4) . . ?
N5 C2 C4 122.2(3) . . ?
N5 C2 C1 120.1(3) . . ?
C4 C2 C1 117.8(3) . . ?
N6 C5 N8 119.4(3) . . ?
N6 C5 C6 121.4(3) . . ?
N8 C5 C6 119.2(3) . . ?
N6 C4 C2 122.1(3) . . ?
N6 C4 C3 121.0(3) . . ?
C2 C4 C3 116.9(3) . . ?
N2 C1 N4 117.7(3) . . ?
N2 C1 C2 122.8(3) . . ?
N4 C1 C2 119.4(3) . . ?
N5 C6 N7 119.0(3) . . ?
N5 C6 C5 121.0(3) . . ?
N7 C6 C5 120.0(3) . . ?
N1 C3 N3 117.2(3) . . ?
N1 C3 C4 122.9(3) . . ?
N3 C3 C4 119.9(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_2023948nhcl_0m
_database_code_depnum_ccdc_archive 'CCDC 2433345'
loop_
_audit_author_name
_audit_author_address
LJL
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2025-03-23 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_audit_creation_date             2023-06-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, C6 H9 N8'
_chemical_formula_sum            'C6 H9 Cl N8'
_chemical_formula_weight         228.66
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   27.527(4)
_cell_length_b                   3.8158(5)
_cell_length_c                   21.717(3)
_cell_angle_alpha                90
_cell_angle_beta                 128.059(4)
_cell_angle_gamma                90
_cell_volume                     1796.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2040
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.256
_cell_measurement_theta_min      2.382
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1387 before and 0.0882 after correction.
The Ratio of minimum to maximum transmission is 0.5476.
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    1.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7169
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.435
_diffrn_reflns_theta_min         1.920
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1333
_reflns_number_total             1849
_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 (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1849
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.042
_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)+(0.0718P)²+2.2183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1627
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2. Restrained distances
 N4-H4B \\sim N4-H4A \\sim N2-H2 \\sim N3-H3B \\sim N3-H3A \\sim N7-H7A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(N7) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(N5)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N4) \\sim Ueq,
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4.a X=CH2 refined with riding coordinates:
 N8(H8A,H8B), N7(H7A,H7B)
;
_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
Cl1 Cl 0.66425(3) 0.9968(2) 0.51757(5) 0.0255(3) Uani 1 1 d . . . . .
N6 N 0.67484(11) 0.7754(7) 0.78302(15) 0.0191(6) Uani 1 1 d . U . . .
N1 N 0.56205(11) 0.2822(7) 0.56640(15) 0.0188(6) Uani 1 1 d . U . . .
N5 N 0.55913(11) 0.4922(7) 0.72781(15) 0.0180(6) Uani 1 1 d . U . . .
N8 N 0.57738(11) 0.6685(8) 0.84146(16) 0.0236(7) Uani 1 1 d . U . . .
H8A H 0.540900 0.588099 0.823768 0.028 Uiso 1 1 calc R U . . .
H8B H 0.601483 0.766852 0.887950 0.028 Uiso 1 1 calc R U . . .
N4 N 0.48865(12) 0.1578(8) 0.58126(17) 0.0240(7) Uani 1 1 d D U . . .
N3 N 0.70585(11) 0.7632(7) 0.68370(17) 0.0200(6) Uani 1 1 d D U . . .
N2 N 0.61635(12) 0.4490(7) 0.59437(17) 0.0203(6) Uani 1 1 d D U . . .
N7 N 0.69431(12) 0.9282(8) 0.89801(16) 0.0253(7) Uani 1 1 d D U . . .
H7A H 0.730134 1.015682 0.914703 0.030 Uiso 1 1 calc DR U . . .
H7B H 0.683045 0.935826 0.928111 0.030 Uiso 1 1 calc R U . . .
C5 C 0.63571(13) 0.6213(8) 0.71163(18) 0.0182(7) Uani 1 1 d . U . . .
C6 C 0.65281(13) 0.6148(8) 0.66233(18) 0.0182(7) Uani 1 1 d . U . . .
C2 C 0.57956(13) 0.4786(8) 0.68476(18) 0.0180(7) Uani 1 1 d . U . . .
C1 C 0.54340(13) 0.3066(8) 0.60896(19) 0.0196(7) Uani 1 1 d . U . . .
C3 C 0.59615(13) 0.6414(9) 0.79779(19) 0.0196(7) Uani 1 1 d . U . . .
C4 C 0.65702(13) 0.7838(8) 0.82693(19) 0.0196(7) Uani 1 1 d . U . . .
H4A H 0.4763(16) 0.158(10) 0.6104(18) 0.026(10) Uiso 1 1 d D . . . .
H3A H 0.7226(18) 0.911(9) 0.7238(18) 0.048(13) Uiso 1 1 d D . . . .
H2 H 0.6264(17) 0.425(10) 0.5630(19) 0.038(12) Uiso 1 1 d D . . . .
H3B H 0.7133(19) 0.805(12) 0.650(2) 0.048(13) Uiso 1 1 d D . . . .
H4B H 0.471(2) 0.040(11) 0.5369(17) 0.064(16) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N6 C5 1.360(4) . ?
N6 C4 1.315(4) . ?
N1 N2 1.374(4) . ?
N1 C1 1.309(4) . ?
N5 C2 1.357(4) . ?
N5 C3 1.328(4) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N8 C3 1.335(4) . ?
N4 C1 1.356(4) . ?
N4 H4A 0.886(17) . ?
N4 H4B 0.888(18) . ?
N3 C6 1.354(4) . ?
N3 H3A 0.892(18) . ?
N3 H3B 0.894(18) . ?
N2 C6 1.326(4) . ?
N2 H2 0.884(18) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N7 C4 1.337(4) . ?
C5 C6 1.411(5) . ?
C5 C2 1.383(4) . ?
C2 C1 1.453(5) . ?
C3 C4 1.482(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
C4 N6 C5 116.7(3) . . ?
C1 N1 N2 116.6(3) . . ?
C3 N5 C2 117.0(3) . . ?
H8A N8 H8B 120.0 . . ?
C3 N8 H8A 120.0 . . ?
C3 N8 H8B 120.0 . . ?
C1 N4 H4A 120(2) . . ?
C1 N4 H4B 114(3) . . ?
H4A N4 H4B 126(4) . . ?
C6 N3 H3A 113(3) . . ?
C6 N3 H3B 123(3) . . ?
H3A N3 H3B 117(4) . . ?
N1 N2 H2 113(3) . . ?
C6 N2 N1 125.7(3) . . ?
C6 N2 H2 122(3) . . ?
H7A N7 H7B 120.0 . . ?
C4 N7 H7A 120.0 . . ?
C4 N7 H7B 120.0 . . ?
N6 C5 C6 118.2(3) . . ?
N6 C5 C2 123.0(3) . . ?
C2 C5 C6 118.8(3) . . ?
N3 C6 C5 121.8(3) . . ?
N2 C6 N3 119.8(3) . . ?
N2 C6 C5 118.4(3) . . ?
N5 C2 C5 121.6(3) . . ?
N5 C2 C1 120.8(3) . . ?
C5 C2 C1 117.6(3) . . ?
N1 C1 N4 118.0(3) . . ?
N1 C1 C2 122.6(3) . . ?
N4 C1 C2 119.3(3) . . ?
N5 C3 N8 119.1(3) . . ?
N5 C3 C4 120.9(3) . . ?
N8 C3 C4 119.9(3) . . ?
N6 C4 N7 118.9(3) . . ?
N6 C4 C3 120.7(3) . . ?
N7 C4 C3 120.4(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
N6 C5 C6 N3 -1.4(5) . . . . ?
N6 C5 C6 N2 176.6(3) . . . . ?
N6 C5 C2 N5 1.8(5) . . . . ?
N6 C5 C2 C1 -177.1(3) . . . . ?
N1 N2 C6 N3 178.7(3) . . . . ?
N1 N2 C6 C5 0.7(5) . . . . ?
N5 C2 C1 N1 -178.7(3) . . . . ?
N5 C2 C1 N4 -0.1(5) . . . . ?
N5 C3 C4 N6 2.2(5) . . . . ?
N5 C3 C4 N7 -178.9(3) . . . . ?
N8 C3 C4 N6 -176.5(3) . . . . ?
N8 C3 C4 N7 2.5(5) . . . . ?
N2 N1 C1 N4 177.2(3) . . . . ?
N2 N1 C1 C2 -4.2(4) . . . . ?
C5 N6 C4 N7 179.1(3) . . . . ?
C5 N6 C4 C3 -2.0(4) . . . . ?
C5 C2 C1 N1 0.2(5) . . . . ?
C5 C2 C1 N4 178.8(3) . . . . ?
C6 C5 C2 N5 -176.7(3) . . . . ?
C6 C5 C2 C1 4.4(5) . . . . ?
C2 N5 C3 N8 178.4(3) . . . . ?
C2 N5 C3 C4 -0.3(4) . . . . ?
C2 C5 C6 N3 177.1(3) . . . . ?
C2 C5 C6 N2 -4.9(5) . . . . ?
C1 N1 N2 C6 3.9(5) . . . . ?
C3 N5 C2 C5 -1.6(4) . . . . ?
C3 N5 C2 C1 177.3(3) . . . . ?
C4 N6 C5 C6 178.6(3) . . . . ?
C4 N6 C5 C2 0.1(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_mo_2023965_0m
_database_code_depnum_ccdc_archive 'CCDC 2433344'
loop_
_audit_author_name
_audit_author_address
LJL
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2025-03-23 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_audit_creation_date             2023-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl O4, C6 H9 N8'
_chemical_formula_sum            'C6 H9 Cl N8 O4'
_chemical_formula_weight         292.66
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   6.8415(7)
_cell_length_b                   15.8632(13)
_cell_length_c                   9.8345(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.574(3)
_cell_angle_gamma                90
_cell_volume                     1066.24(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2314
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.316
_cell_measurement_theta_min      2.438
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1472 before and 0.1023 after correction.
The Ratio of minimum to maximum transmission is 0.5758.
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    1.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8855
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.437
_diffrn_reflns_theta_min         2.438
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1561
_reflns_number_total             2203
_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 (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2203
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.019
_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)+(0.0754P)²+1.0064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N6-H6B = N6-H6A = N7-H7 = N5-H5A = N5-H5B = N2-H2A = N1-H1B = N1-H1A
 0.87 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_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
Cl1 Cl 0.17933(13) 0.62197(6) 0.98076(8) 0.0210(3) Uani 1 1 d . . . . .
O3 O 0.0979(4) 0.57649(18) 1.0918(2) 0.0290(7) Uani 1 1 d . . . . .
O2 O 0.3835(4) 0.6012(2) 0.9755(3) 0.0345(7) Uani 1 1 d . . . . .
O1 O 0.0786(4) 0.59995(19) 0.8553(3) 0.0339(7) Uani 1 1 d . . . . .
N3 N 0.3771(4) 0.65941(18) 0.3276(3) 0.0189(7) Uani 1 1 d . . . . .
N7 N 0.8199(5) 0.54761(19) 0.4190(3) 0.0194(7) Uani 1 1 d D . . . .
N4 N 0.3600(4) 0.64406(19) 0.6138(3) 0.0181(7) Uani 1 1 d . . . . .
O4 O 0.1646(5) 0.71126(18) 1.0061(3) 0.0433(8) Uani 1 1 d . . . . .
N5 N 0.6533(5) 0.5579(2) 0.7546(3) 0.0221(7) Uani 1 1 d D . . . .
N6 N 0.7005(5) 0.5900(2) 0.2064(3) 0.0223(7) Uani 1 1 d D . . . .
N8 N 0.8159(4) 0.53630(19) 0.5585(3) 0.0191(7) Uani 1 1 d . . . . .
N1 N 0.0822(5) 0.7281(2) 0.3212(3) 0.0224(7) Uani 1 1 d D . . . .
N2 N 0.0676(5) 0.7144(2) 0.6047(3) 0.0232(7) Uani 1 1 d D . . . .
C6 C 0.6645(5) 0.5675(2) 0.6193(3) 0.0186(8) Uani 1 1 d . . . . .
C4 C 0.5178(5) 0.6190(2) 0.4055(3) 0.0162(7) Uani 1 1 d . . . . .
C2 C 0.2200(5) 0.6820(2) 0.5407(3) 0.0184(8) Uani 1 1 d . . . . .
C5 C 0.6838(5) 0.5845(2) 0.3406(3) 0.0176(8) Uani 1 1 d . . . . .
C1 C 0.2291(5) 0.6901(2) 0.3924(3) 0.0181(8) Uani 1 1 d . . . . .
C3 C 0.5092(5) 0.6119(2) 0.5444(3) 0.0176(8) Uani 1 1 d . . . . .
H5A H 0.739(4) 0.526(2) 0.795(3) 0.018(10) Uiso 1 1 d D . . . .
H2A H -0.040(4) 0.732(2) 0.565(4) 0.022(10) Uiso 1 1 d D . . . .
H6A H 0.605(4) 0.612(2) 0.158(4) 0.028(11) Uiso 1 1 d D . . . .
H2B H 0.067(7) 0.704(3) 0.685(5) 0.037(13) Uiso 1 1 d . . . . .
H1A H 0.089(6) 0.727(3) 0.234(2) 0.034(12) Uiso 1 1 d D . . . .
H7 H 0.921(5) 0.527(3) 0.382(4) 0.046(15) Uiso 1 1 d D . . . .
H5B H 0.553(5) 0.576(3) 0.798(4) 0.050(15) Uiso 1 1 d D . . . .
H1B H 0.010(7) 0.764(3) 0.362(5) 0.059(16) Uiso 1 1 d D . . . .
H6B H 0.799(5) 0.568(3) 0.165(4) 0.050(15) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 O3 1.441(3) . ?
Cl1 O2 1.439(3) . ?
Cl1 O1 1.429(3) . ?
Cl1 O4 1.442(3) . ?
N3 C4 1.363(4) . ?
N3 C1 1.314(5) . ?
N7 N8 1.385(4) . ?
N7 C5 1.318(4) . ?
N7 H7 0.858(19) . ?
N4 C2 1.317(4) . ?
N4 C3 1.353(5) . ?
N5 C6 1.345(4) . ?
N5 H5A 0.865(19) . ?
N5 H5B 0.876(19) . ?
N6 C5 1.332(5) . ?
N6 H6A 0.867(19) . ?
N6 H6B 0.87(2) . ?
N8 C6 1.316(5) . ?
N1 C1 1.342(4) . ?
N1 H1A 0.857(19) . ?
N1 H1B 0.86(2) . ?
N2 C2 1.344(5) . ?
N2 H2A 0.861(19) . ?
N2 H2B 0.81(4) . ?
C6 C3 1.448(5) . ?
C4 C5 1.436(5) . ?
C4 C3 1.375(5) . ?
C2 C1 1.468(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
O3 Cl1 O4 109.18(18) . . ?
O2 Cl1 O3 108.75(17) . . ?
O2 Cl1 O4 107.87(19) . . ?
O1 Cl1 O3 110.09(17) . . ?
O1 Cl1 O2 110.15(16) . . ?
O1 Cl1 O4 110.75(18) . . ?
C1 N3 C4 116.2(3) . . ?
N8 N7 H7 115(3) . . ?
C5 N7 N8 126.3(3) . . ?
C5 N7 H7 119(3) . . ?
C2 N4 C3 116.3(3) . . ?
C6 N5 H5A 117(2) . . ?
C6 N5 H5B 122(3) . . ?
H5A N5 H5B 120(4) . . ?
C5 N6 H6A 119(3) . . ?
C5 N6 H6B 122(3) . . ?
H6A N6 H6B 119(4) . . ?
C6 N8 N7 116.9(3) . . ?
C1 N1 H1A 116(3) . . ?
C1 N1 H1B 119(4) . . ?
H1A N1 H1B 123(4) . . ?
C2 N2 H2A 125(3) . . ?
C2 N2 H2B 115(3) . . ?
H2A N2 H2B 118(4) . . ?
N5 C6 C3 119.0(3) . . ?
N8 C6 N5 119.2(3) . . ?
N8 C6 C3 121.8(3) . . ?
N3 C4 C5 118.8(3) . . ?
N3 C4 C3 122.4(3) . . ?
C3 C4 C5 118.7(3) . . ?
N4 C2 N2 118.6(3) . . ?
N4 C2 C1 121.3(3) . . ?
N2 C2 C1 120.0(3) . . ?
N7 C5 N6 121.2(3) . . ?
N7 C5 C4 117.5(3) . . ?
N6 C5 C4 121.3(3) . . ?
N3 C1 N1 119.3(3) . . ?
N3 C1 C2 121.2(3) . . ?
N1 C1 C2 119.5(3) . . ?
N4 C3 C6 118.7(3) . . ?
N4 C3 C4 122.5(3) . . ?
C4 C3 C6 118.8(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
N3 C4 C5 N7 178.4(3) . . . . ?
N3 C4 C5 N6 -1.2(5) . . . . ?
N3 C4 C3 N4 0.3(5) . . . . ?
N3 C4 C3 C6 179.7(3) . . . . ?
N7 N8 C6 N5 179.7(3) . . . . ?
N7 N8 C6 C3 -0.2(5) . . . . ?
N4 C2 C1 N3 0.2(5) . . . . ?
N4 C2 C1 N1 179.0(3) . . . . ?
N5 C6 C3 N4 1.6(5) . . . . ?
N5 C6 C3 C4 -177.8(3) . . . . ?
N8 N7 C5 N6 -178.3(3) . . . . ?
N8 N7 C5 C4 2.2(5) . . . . ?
N8 C6 C3 N4 -178.5(3) . . . . ?
N8 C6 C3 C4 2.1(5) . . . . ?
N2 C2 C1 N3 179.6(3) . . . . ?
N2 C2 C1 N1 -1.6(5) . . . . ?
C4 N3 C1 N1 -177.8(3) . . . . ?
C4 N3 C1 C2 1.0(5) . . . . ?
C2 N4 C3 C6 -178.4(3) . . . . ?
C2 N4 C3 C4 1.0(5) . . . . ?
C5 N7 N8 C6 -2.1(5) . . . . ?
C5 C4 C3 N4 178.7(3) . . . . ?
C5 C4 C3 C6 -2.0(5) . . . . ?
C1 N3 C4 C5 -179.7(3) . . . . ?
C1 N3 C4 C3 -1.3(5) . . . . ?
C3 N4 C2 N2 179.4(3) . . . . ?
C3 N4 C2 C1 -1.2(5) . . . . ?
C3 C4 C5 N7 -0.1(5) . . . . ?
C3 C4 C5 N6 -179.6(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
