# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_cu_nlgyi_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2lrhd8
_database_code_depnum_ccdc_archive 'CCDC 2405860'
loop_
_audit_author_name
_audit_author_address
'Zhiyu King'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_audit_creation_date             2024-11-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'N5, C4 H10 N5'
_chemical_formula_sum            'C4 H10 N10'
_chemical_formula_weight         198.22
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   6.5378(8)
_cell_length_b                   12.7108(11)
_cell_length_c                   11.4681(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.954(7)
_cell_angle_gamma                90
_cell_volume                     952.45(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    848
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      56.292
_cell_measurement_theta_min      5.197
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.3200
_exptl_absorpt_correction_T_min  0.1696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1178 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.5300.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6275
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.278
_diffrn_reflns_theta_min         5.196
_diffrn_ambient_temperature      223.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_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                832
_reflns_number_total             1736
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.017(4)
_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   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1736
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.005
_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)+(0.1428P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2594
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N7-C1A \\sim N10-C3A
 with sigma of 0.02
 N7-C3 \\sim N10-C1
 with sigma of 0.02
 C3-C4 \\sim C4A-C1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1A \\sim C3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4. Others
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(1)
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C1A)=
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1(H1A,H1B)
5.b X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
N1 N 0.6309(6) 0.6501(3) 0.3043(3) 0.1352(13) Uani 1 1 d . . . . .
N2 N 0.7076(7) 0.6565(3) 0.2016(3) 0.1314(12) Uani 1 1 d . . . . .
N3 N 0.8839(7) 0.6082(3) 0.2048(3) 0.1327(13) Uani 1 1 d . . . . .
N4 N 0.9158(6) 0.5713(2) 0.3106(3) 0.1193(11) Uani 1 1 d . . . . .
N5 N 0.7602(7) 0.5982(3) 0.3727(3) 0.1222(11) Uani 1 1 d . . . . .
N6 N 0.7296(6) 0.5673(2) 0.6246(2) 0.1208(11) Uani 1 1 d . . . . .
H6A H 0.720121 0.581515 0.550461 0.145 Uiso 1 1 calc R U . . .
H6B H 0.835963 0.533710 0.653221 0.145 Uiso 1 1 calc R U . . .
N7 N 0.5753(7) 0.5802(2) 0.8086(3) 0.1161(11) Uani 1 1 d D . . . .
N8 N 0.3993(6) 0.6201(3) 0.8494(3) 0.1247(12) Uani 1 1 d . . . . .
N9 N 0.2996(6) 0.6608(3) 0.7625(3) 0.1254(12) Uani 1 1 d . . . . .
N10 N 0.4112(7) 0.6478(2) 0.6663(3) 0.1153(11) Uani 1 1 d D . . . .
C4 C 0.8610(13) 0.6147(9) 0.9100(6) 0.123(3) Uani 0.561(10) 1 d D . P A 2
H4A H 0.922770 0.641387 0.840221 0.185 Uiso 0.561(10) 1 calc R U P A 2
H4B H 0.966278 0.584296 0.961314 0.185 Uiso 0.561(10) 1 calc R U P A 2
H4C H 0.794301 0.671825 0.949894 0.185 Uiso 0.561(10) 1 calc R U P A 2
C3 C 0.707(3) 0.5322(17) 0.8771(15) 0.127(5) Uani 0.561(10) 1 d D U P A 2
H3A H 0.770714 0.473613 0.836475 0.153 Uiso 0.561(10) 1 calc R U P A 2
H3B H 0.640388 0.504923 0.946271 0.153 Uiso 0.561(10) 1 calc R U P A 2
C2 C 0.5826(8) 0.5966(3) 0.6940(3) 0.1092(12) Uani 1 1 d . . . . .
C3A C 0.314(3) 0.6991(12) 0.5497(12) 0.112(5) Uani 0.561(10) 1 d D . P A 2
H3AA H 0.173889 0.719781 0.562525 0.167 Uiso 0.561(10) 1 calc R U P A 2
H3AB H 0.316635 0.648211 0.486746 0.167 Uiso 0.561(10) 1 calc R U P A 2
H3AC H 0.393143 0.760591 0.529015 0.167 Uiso 0.561(10) 1 calc R U P A 2
C4A C 0.1696(16) 0.7051(12) 0.5428(10) 0.128(5) Uani 0.439(10) 1 d D . P A 1
H4AA H 0.081776 0.644897 0.555265 0.191 Uiso 0.439(10) 1 calc R U P A 1
H4AB H 0.144891 0.731928 0.464406 0.191 Uiso 0.439(10) 1 calc R U P A 1
H4AC H 0.140068 0.759603 0.598957 0.191 Uiso 0.439(10) 1 calc R U P A 1
C1 C 0.384(3) 0.6731(16) 0.5576(18) 0.110(5) Uani 0.439(10) 1 d D . P A 1
H1A H 0.412868 0.612806 0.507329 0.132 Uiso 0.439(10) 1 calc R U P A 1
H1B H 0.475252 0.731080 0.537411 0.132 Uiso 0.439(10) 1 calc R U P A 1
C1A C 0.755(3) 0.5388(18) 0.8959(19) 0.115(5) Uani 0.439(10) 1 d D U P A 1
H1AA H 0.715997 0.549375 0.975929 0.173 Uiso 0.439(10) 1 calc R U P A 1
H1AB H 0.879757 0.577602 0.882192 0.173 Uiso 0.439(10) 1 calc R U P A 1
H1AC H 0.778065 0.464494 0.882391 0.173 Uiso 0.439(10) 1 calc R U 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
N1 N2 1.298(4) . ?
N1 N5 1.312(5) . ?
N2 N3 1.305(5) . ?
N3 N4 1.310(4) . ?
N4 N5 1.307(4) . ?
N6 H6A 0.8700 . ?
N6 H6B 0.8700 . ?
N6 C2 1.322(5) . ?
N7 N8 1.355(5) . ?
N7 C3 1.296(18) . ?
N7 C2 1.334(4) . ?
N7 C1A 1.607(19) . ?
N8 N9 1.282(5) . ?
N9 N10 1.354(4) . ?
N10 C2 1.325(6) . ?
N10 C3A 1.600(13) . ?
N10 C1 1.29(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C4 C3 1.50(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A H3AC 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A H4AC 0.9700 . ?
C4A C1 1.466(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A H1AC 0.9700 . ?

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 N5 108.2(4) . . ?
N1 N2 N3 108.2(4) . . ?
N2 N3 N4 107.9(3) . . ?
N5 N4 N3 108.0(4) . . ?
N4 N5 N1 107.7(3) . . ?
H6A N6 H6B 120.0 . . ?
C2 N6 H6A 120.0 . . ?
C2 N6 H6B 120.0 . . ?
N8 N7 C1A 121.3(9) . . ?
C3 N7 N8 121.3(7) . . ?
C3 N7 C2 128.7(8) . . ?
C2 N7 N8 110.0(4) . . ?
C2 N7 C1A 128.0(9) . . ?
N9 N8 N7 107.3(3) . . ?
N8 N9 N10 108.1(4) . . ?
N9 N10 C3A 115.0(6) . . ?
C2 N10 N9 109.8(3) . . ?
C2 N10 C3A 135.1(6) . . ?
C1 N10 N9 134.1(9) . . ?
C1 N10 C2 116.0(9) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
N7 C3 C4 104.5(14) . . ?
N7 C3 H3A 110.9 . . ?
N7 C3 H3B 110.9 . . ?
C4 C3 H3A 110.9 . . ?
C4 C3 H3B 110.9 . . ?
H3A C3 H3B 108.9 . . ?
N6 C2 N7 126.9(5) . . ?
N6 C2 N10 128.4(4) . . ?
N10 C2 N7 104.7(4) . . ?
N10 C3A H3AA 109.5 . . ?
N10 C3A H3AB 109.5 . . ?
N10 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C1 C4A H4AA 109.5 . . ?
C1 C4A H4AB 109.5 . . ?
C1 C4A H4AC 109.5 . . ?
N10 C1 C4A 106.2(16) . . ?
N10 C1 H1A 110.5 . . ?
N10 C1 H1B 110.5 . . ?
C4A C1 H1A 110.5 . . ?
C4A C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
N7 C1A H1AA 109.5 . . ?
N7 C1A H1AB 109.5 . . ?
N7 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N2 N3 N4 0.3(5) . . . . ?
N2 N1 N5 N4 -0.9(4) . . . . ?
N2 N3 N4 N5 -0.8(5) . . . . ?
N3 N4 N5 N1 1.1(4) . . . . ?
N5 N1 N2 N3 0.4(5) . . . . ?
N7 N8 N9 N10 -0.4(4) . . . . ?
N8 N7 C3 C4 -96.6(10) . . . . ?
N8 N7 C2 N6 -179.0(3) . . . . ?
N8 N7 C2 N10 0.8(4) . . . . ?
N8 N9 N10 C2 1.0(4) . . . . ?
N8 N9 N10 C3A -177.2(8) . . . . ?
N8 N9 N10 C1 180.0(16) . . . . ?
N9 N10 C2 N6 178.8(3) . . . . ?
N9 N10 C2 N7 -1.1(4) . . . . ?
N9 N10 C1 C4A -12(2) . . . . ?
C3 N7 N8 N9 -178.8(12) . . . . ?
C3 N7 C2 N6 -0.6(14) . . . . ?
C3 N7 C2 N10 179.2(13) . . . . ?
C2 N7 N8 N9 -0.2(4) . . . . ?
C2 N7 C3 C4 85.2(14) . . . . ?
C2 N10 C1 C4A 166.9(10) . . . . ?
C3A N10 C2 N6 -3.7(12) . . . . ?
C3A N10 C2 N7 176.5(10) . . . . ?
C1 N10 C2 N6 -0.4(13) . . . . ?
C1 N10 C2 N7 179.7(12) . . . . ?
C1A N7 N8 N9 170.5(10) . . . . ?
C1A N7 C2 N6 11.1(12) . . . . ?
C1A N7 C2 N10 -169.1(11) . . . . ?

_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.cc2lrhhc
_database_code_depnum_ccdc_archive 'CCDC 2405863'
loop_
_audit_author_name
_audit_author_address
'Zhiyu King'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_audit_creation_date             2024-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H12 N5, N5'
_chemical_formula_sum            'C5 H12 N10'
_chemical_formula_weight         212.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3794(5)
_cell_length_b                   5.9025(2)
_cell_length_c                   13.0926(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.010(3)
_cell_angle_gamma                90
_cell_volume                     1030.00(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2052
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      67.894
_cell_measurement_theta_min      3.316
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1278 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.7842.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7676
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.316
_diffrn_reflns_theta_min         3.316
_diffrn_ambient_temperature      223.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_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                1437
_reflns_number_total             1879
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1879
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.060
_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)+(0.0554P)²+0.2306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1195
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
2.b X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.21553(13) 0.7297(3) 0.18897(12) 0.0326(4) Uani 1 1 d . . . . .
C2 C 0.11496(16) 1.0269(3) 0.08767(15) 0.0477(5) Uani 1 1 d . . . . .
H2A H 0.090798 0.936792 0.028648 0.072 Uiso 1 1 calc R U . . .
H2B H 0.129591 1.179325 0.065611 0.072 Uiso 1 1 calc R U . . .
H2C H 0.063957 1.032630 0.135906 0.072 Uiso 1 1 calc R U . . .
C3 C 0.36863(15) 0.5290(3) 0.27276(16) 0.0477(5) Uani 1 1 d . . . . .
H3A H 0.436553 0.517946 0.250594 0.057 Uiso 1 1 calc R U . . .
H3B H 0.334670 0.384371 0.257113 0.057 Uiso 1 1 calc R U . . .
C4 C 0.37559(15) 0.5674(4) 0.38735(16) 0.0488(5) Uani 1 1 d . . . . .
H4A H 0.307863 0.590259 0.408560 0.059 Uiso 1 1 calc R U . . .
H4B H 0.403342 0.431168 0.421948 0.059 Uiso 1 1 calc R U . . .
C5 C 0.43986(16) 0.7684(4) 0.42181(16) 0.0539(5) Uani 1 1 d . . . . .
H5A H 0.441535 0.783566 0.495714 0.081 Uiso 1 1 calc R U . . .
H5B H 0.411833 0.904854 0.389462 0.081 Uiso 1 1 calc R U . . .
H5C H 0.507471 0.745840 0.402389 0.081 Uiso 1 1 calc R U . . .
N6 N 0.14385(11) 0.5906(3) 0.20934(12) 0.0417(4) Uani 1 1 d . . . . .
H6A H 0.081862 0.621349 0.188273 0.050 Uiso 1 1 calc R U . . .
H6B H 0.158144 0.467223 0.243951 0.050 Uiso 1 1 calc R U . . .
N7 N 0.31427(11) 0.7097(3) 0.21466(11) 0.0377(4) Uani 1 1 d . . . . .
N8 N 0.36246(13) 0.8937(3) 0.17913(13) 0.0500(4) Uani 1 1 d . . . . .
N9 N 0.29764(13) 1.0214(3) 0.13177(12) 0.0488(4) Uani 1 1 d . . . . .
N10 N 0.20580(11) 0.9248(2) 0.13695(11) 0.0371(4) Uani 1 1 d . . . . .
N1 N 0.06802(13) 0.0929(3) 0.36200(15) 0.0540(5) Uani 1 1 d . . . . .
N2 N 0.09248(15) -0.0720(3) 0.42715(16) 0.0615(5) Uani 1 1 d . . . . .
N3 N 0.18913(15) -0.0701(3) 0.44636(15) 0.0587(5) Uani 1 1 d . . . . .
N4 N 0.22579(13) 0.0934(3) 0.39244(16) 0.0582(5) Uani 1 1 d . . . . .
N5 N 0.14985(13) 0.1925(3) 0.34084(13) 0.0493(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N6 1.308(2) . ?
C1 N7 1.340(2) . ?
C1 N10 1.339(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C2 N10 1.456(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.512(3) . ?
C3 N7 1.466(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 C5 1.511(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
N6 H6A 0.8700 . ?
N6 H6B 0.8700 . ?
N7 N8 1.365(2) . ?
N8 N9 1.269(2) . ?
N9 N10 1.362(2) . ?
N1 N2 1.317(3) . ?
N1 N5 1.294(2) . ?
N2 N3 1.296(3) . ?
N3 N4 1.316(3) . ?
N4 N5 1.308(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 C1 N7 128.19(16) . . ?
N6 C1 N10 127.13(17) . . ?
N10 C1 N7 104.68(15) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N10 C2 H2A 109.5 . . ?
N10 C2 H2B 109.5 . . ?
N10 C2 H2C 109.5 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
N7 C3 H3A 109.0 . . ?
N7 C3 H3B 109.0 . . ?
N7 C3 C4 112.97(15) . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 C3 113.47(18) . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 N6 H6A 120.0 . . ?
C1 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C1 N7 C3 128.90(15) . . ?
C1 N7 N8 109.22(15) . . ?
N8 N7 C3 121.87(15) . . ?
N9 N8 N7 108.42(15) . . ?
N8 N9 N10 107.95(15) . . ?
C1 N10 C2 128.46(16) . . ?
C1 N10 N9 109.72(15) . . ?
N9 N10 C2 121.79(16) . . ?
N5 N1 N2 107.92(17) . . ?
N3 N2 N1 107.86(17) . . ?
N2 N3 N4 108.34(17) . . ?
N5 N4 N3 107.23(17) . . ?
N1 N5 N4 108.64(17) . . ?

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 N7 N8 N9 -1.12(19) . . . . ?
C3 N7 N8 N9 179.84(16) . . . . ?
C4 C3 N7 C1 -87.2(2) . . . . ?
C4 C3 N7 N8 91.7(2) . . . . ?
N6 C1 N7 C3 -0.5(3) . . . . ?
N6 C1 N7 N8 -179.43(17) . . . . ?
N6 C1 N10 C2 -2.2(3) . . . . ?
N6 C1 N10 N9 180.00(16) . . . . ?
N7 C1 N10 C2 177.61(16) . . . . ?
N7 C1 N10 N9 -0.21(18) . . . . ?
N7 C3 C4 C5 -67.1(2) . . . . ?
N7 N8 N9 N10 1.0(2) . . . . ?
N8 N9 N10 C1 -0.5(2) . . . . ?
N8 N9 N10 C2 -178.47(16) . . . . ?
N10 C1 N7 C3 179.74(16) . . . . ?
N10 C1 N7 N8 0.79(17) . . . . ?
N1 N2 N3 N4 -0.9(2) . . . . ?
N2 N1 N5 N4 -0.4(2) . . . . ?
N2 N3 N4 N5 0.6(2) . . . . ?
N3 N4 N5 N1 -0.1(2) . . . . ?
N5 N1 N2 N3 0.8(2) . . . . ?

_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_nlg_jia_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2lrhgb
_database_code_depnum_ccdc_archive 'CCDC 2405862'
loop_
_audit_author_name
_audit_author_address
'Zhiyu King'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_audit_creation_date             2024-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H8 N5, N5'
_chemical_formula_sum            'C3 H8 N10'
_chemical_formula_weight         184.19
_chemical_absolute_configuration ad
_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'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.7099(5)
_cell_length_b                   11.4189(12)
_cell_length_c                   12.7418(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     830.78(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1563
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      25.700
_cell_measurement_theta_min      2.395
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.4915
_exptl_absorpt_correction_T_min  0.4346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1516 before and 0.0868 after correction.
The Ratio of minimum to maximum transmission is 0.8842.
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    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9214
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_min         2.395
_diffrn_ambient_temperature      223.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.681
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                1489
_reflns_number_total             1910
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 497 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   2.0(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.073
_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)+(0.0222P)²+0.2615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.1037
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups, {H3A,H3B,H3C} of C3
 At 1.5 times of:
  {H1A,H1B,H1C} of C1
2.a X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0150(6) 0.6770(3) 0.6980(3) 0.0439(9) Uani 1 1 d . . . . .
H1A H 1.046251 0.730258 0.640420 0.066 Uiso 1 1 calc R U . . .
H1B H 1.156025 0.666903 0.739469 0.066 Uiso 1 1 calc R U . . .
H1C H 0.891729 0.708968 0.741886 0.066 Uiso 1 1 calc R U . . .
C2 C 0.7470(5) 0.5399(2) 0.6026(2) 0.0258(6) Uani 1 1 d . . . . .
C3 C 0.5883(6) 0.3488(3) 0.5350(3) 0.0433(8) Uani 1 1 d . . . . .
H3A H 0.592316 0.362595 0.459886 0.052 Uiso 1 1 calc R U . . .
H3B H 0.432733 0.365733 0.561534 0.052 Uiso 1 1 calc R U . . .
H3C H 0.626779 0.267571 0.549127 0.052 Uiso 1 1 calc R U . . .
N6 N 0.5853(5) 0.6127(2) 0.57020(19) 0.0323(6) Uani 1 1 d . . . . .
H6A H 0.467353 0.586934 0.533657 0.039 Uiso 1 1 calc R U . . .
H6B H 0.595714 0.686841 0.585241 0.039 Uiso 1 1 calc R U . . .
N7 N 0.9416(4) 0.5647(2) 0.65668(18) 0.0284(5) Uani 1 1 d . . . . .
N8 N 1.0659(5) 0.4649(2) 0.67373(19) 0.0356(6) Uani 1 1 d . . . . .
N9 N 0.9557(5) 0.3811(2) 0.63111(19) 0.0346(6) Uani 1 1 d . . . . .
N10 N 0.7583(4) 0.42470(19) 0.58671(18) 0.0282(5) Uani 1 1 d . . . . .
N1 N 0.5681(5) 0.8638(2) 0.6146(2) 0.0427(7) Uani 1 1 d . . . . .
N2 N 0.6954(5) 0.9457(2) 0.5719(2) 0.0377(6) Uani 1 1 d . . . . .
N3 N 0.6176(5) 1.0475(2) 0.6052(2) 0.0406(7) Uani 1 1 d . . . . .
N4 N 0.4416(5) 1.0278(3) 0.6677(2) 0.0473(7) Uani 1 1 d . . . . .
N5 N 0.4111(6) 0.9138(3) 0.6750(2) 0.0504(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 N7 1.448(4) . ?
C2 N6 1.309(4) . ?
C2 N7 1.338(3) . ?
C2 N10 1.333(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C3 N10 1.459(4) . ?
N6 H6A 0.8700 . ?
N6 H6B 0.8700 . ?
N7 N8 1.360(3) . ?
N8 N9 1.268(3) . ?
N9 N10 1.356(3) . ?
N1 N2 1.303(4) . ?
N1 N5 1.312(4) . ?
N2 N3 1.315(3) . ?
N3 N4 1.302(4) . ?
N4 N5 1.316(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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N7 C1 H1A 109.5 . . ?
N7 C1 H1B 109.5 . . ?
N7 C1 H1C 109.5 . . ?
N6 C2 N7 127.9(3) . . ?
N6 C2 N10 127.8(3) . . ?
N10 C2 N7 104.3(2) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N10 C3 H3A 109.5 . . ?
N10 C3 H3B 109.5 . . ?
N10 C3 H3C 109.5 . . ?
C2 N6 H6A 120.0 . . ?
C2 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C2 N7 C1 127.9(3) . . ?
C2 N7 N8 109.8(2) . . ?
N8 N7 C1 122.2(2) . . ?
N9 N8 N7 107.8(2) . . ?
N8 N9 N10 108.3(2) . . ?
C2 N10 C3 128.5(3) . . ?
C2 N10 N9 109.8(2) . . ?
N9 N10 C3 121.6(2) . . ?
N2 N1 N5 108.3(3) . . ?
N1 N2 N3 108.1(2) . . ?
N4 N3 N2 107.8(3) . . ?
N3 N4 N5 108.4(3) . . ?
N1 N5 N4 107.4(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
C1 N7 N8 N9 178.0(3) . . . . ?
C2 N7 N8 N9 0.7(3) . . . . ?
N6 C2 N7 C1 3.8(5) . . . . ?
N6 C2 N7 N8 -179.1(3) . . . . ?
N6 C2 N10 C3 -4.0(5) . . . . ?
N6 C2 N10 N9 178.8(3) . . . . ?
N7 C2 N10 C3 177.6(3) . . . . ?
N7 C2 N10 N9 0.3(3) . . . . ?
N7 N8 N9 N10 -0.5(3) . . . . ?
N8 N9 N10 C2 0.1(3) . . . . ?
N8 N9 N10 C3 -177.4(3) . . . . ?
N10 C2 N7 C1 -177.7(3) . . . . ?
N10 C2 N7 N8 -0.6(3) . . . . ?
N1 N2 N3 N4 -0.4(3) . . . . ?
N2 N1 N5 N4 0.9(4) . . . . ?
N2 N3 N4 N5 1.0(4) . . . . ?
N3 N4 N5 N1 -1.1(4) . . . . ?
N5 N1 N2 N3 -0.3(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_cu_nlg_ding_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2lrhjd
_database_code_depnum_ccdc_archive 'CCDC 2405864'
loop_
_audit_author_name
_audit_author_address
'Zhiyu King'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_audit_creation_date             2024-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H14 N5, N5'
_chemical_formula_sum            'C6 H14 N10'
_chemical_formula_weight         226.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.8120(2)
_cell_length_b                   7.1091(2)
_cell_length_c                   14.9725(6)
_cell_angle_alpha                81.638(3)
_cell_angle_beta                 85.154(3)
_cell_angle_gamma                70.130(2)
_cell_volume                     575.21(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2076
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      67.984
_cell_measurement_theta_min      2.986
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.3201
_exptl_absorpt_correction_T_min  0.2132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1000 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.6660.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7549
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.386
_diffrn_reflns_theta_min         2.985
_diffrn_ambient_temperature      223.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1530
_reflns_number_total             2092
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0055(17)
_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   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2092
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.052
_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)+(0.0652P)²+0.0978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1394
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N6-C6 \\sim N6-C6A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C6 \\sim C6A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C6, C6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C4(H4A,H4B)
6.b X=CH2 refined with riding coordinates:
 N10(H10A,H10B)
6.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C6A(H6AA,H6AB,H6AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N10 N 0.7370(3) 0.6560(2) 0.37239(12) 0.0632(5) Uani 1 1 d . . . . .
H10A H 0.890414 0.588694 0.361911 0.076 Uiso 1 1 calc R U . . .
H10B H 0.678914 0.664292 0.427709 0.076 Uiso 1 1 calc R U . . .
N9 N 0.6482(3) 0.7490(2) 0.21674(13) 0.0636(5) Uani 1 1 d . . . . .
N6 N 0.3530(3) 0.8528(2) 0.31056(14) 0.0666(5) Uani 1 1 d D . . . .
N2 N 0.7392(3) 0.5829(3) 0.63480(14) 0.0723(5) Uani 1 1 d . . . . .
N7 N 0.2685(4) 0.9194(3) 0.22580(16) 0.0820(6) Uani 1 1 d . . . . .
N1 N 0.6145(3) 0.6860(3) 0.56587(14) 0.0757(5) Uani 1 1 d . . . . .
N4 N 0.4139(3) 0.7941(3) 0.68309(15) 0.0756(5) Uani 1 1 d . . . . .
C5 C 0.5932(3) 0.7449(2) 0.30478(15) 0.0580(5) Uani 1 1 d . . . . .
N5 N 0.4127(3) 0.8166(3) 0.59555(15) 0.0789(6) Uani 1 1 d . . . . .
N8 N 0.4439(4) 0.8573(3) 0.16937(15) 0.0822(6) Uani 1 1 d . . . . .
N3 N 0.6141(4) 0.6486(3) 0.70831(14) 0.0821(6) Uani 1 1 d . . . . .
C3 C 0.9167(4) 0.4401(3) 0.15422(14) 0.0630(5) Uani 1 1 d . . . . .
H3A H 1.085127 0.378048 0.131674 0.076 Uiso 1 1 calc R U . . .
H3B H 0.895003 0.362266 0.212005 0.076 Uiso 1 1 calc R U . . .
C2 C 0.7437(4) 0.4247(3) 0.08814(15) 0.0694(6) Uani 1 1 d . . . . .
H2A H 0.762839 0.503607 0.030362 0.083 Uiso 1 1 calc R U . . .
H2B H 0.574912 0.482928 0.111080 0.083 Uiso 1 1 calc R U . . .
C4 C 0.8831(4) 0.6534(3) 0.17076(16) 0.0680(5) Uani 1 1 d . . . . .
H4A H 1.016192 0.650867 0.207464 0.082 Uiso 1 1 calc R U . . .
H4B H 0.893800 0.734459 0.112738 0.082 Uiso 1 1 calc R U . . .
C6 C 0.187(3) 0.915(3) 0.3863(10) 0.061(3) Uani 0.51(7) 1 d D U P A 1
H6A H 0.260182 0.974961 0.425402 0.091 Uiso 0.51(7) 1 calc R U P A 1
H6B H 0.154181 0.799195 0.419946 0.091 Uiso 0.51(7) 1 calc R U P A 1
H6C H 0.034685 1.013825 0.364462 0.091 Uiso 0.51(7) 1 calc R U P A 1
C1 C 0.7886(6) 0.2092(3) 0.07267(18) 0.0905(8) Uani 1 1 d . . . . .
H1A H 0.686137 0.207766 0.025047 0.136 Uiso 1 1 calc R U . . .
H1B H 0.749040 0.134620 0.127911 0.136 Uiso 1 1 calc R U . . .
H1C H 0.959360 0.146936 0.055139 0.136 Uiso 1 1 calc R U . . .
C6A C 0.212(5) 0.882(5) 0.3966(14) 0.092(5) Uani 0.49(7) 1 d D U P A 2
H6AA H 0.256085 0.976432 0.426624 0.137 Uiso 0.49(7) 1 calc R U P A 2
H6AB H 0.247783 0.754131 0.434908 0.137 Uiso 0.49(7) 1 calc R U P A 2
H6AC H 0.038264 0.935590 0.385092 0.137 Uiso 0.49(7) 1 calc R U P A 2


_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
N10 H10A 0.8700 . ?
N10 H10B 0.8700 . ?
N10 C5 1.312(3) . ?
N9 C5 1.328(3) . ?
N9 N8 1.367(2) . ?
N9 C4 1.465(3) . ?
N6 N7 1.359(3) . ?
N6 C5 1.348(2) . ?
N6 C6 1.444(9) . ?
N6 C6A 1.470(12) . ?
N2 N1 1.293(3) . ?
N2 N3 1.320(3) . ?
N7 N8 1.267(3) . ?
N1 N5 1.314(2) . ?
N4 N5 1.297(3) . ?
N4 N3 1.308(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C2 1.509(3) . ?
C3 C4 1.516(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C1 1.514(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A H6AC 0.9700 . ?

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
H10A N10 H10B 120.0 . . ?
C5 N10 H10A 120.0 . . ?
C5 N10 H10B 120.0 . . ?
C5 N9 N8 109.70(18) . . ?
C5 N9 C4 128.85(17) . . ?
N8 N9 C4 121.4(2) . . ?
N7 N6 C6 118.3(9) . . ?
N7 N6 C6A 127.5(13) . . ?
C5 N6 N7 108.99(18) . . ?
C5 N6 C6 132.5(9) . . ?
C5 N6 C6A 123.5(13) . . ?
N1 N2 N3 107.71(17) . . ?
N8 N7 N6 108.62(18) . . ?
N2 N1 N5 108.32(18) . . ?
N5 N4 N3 108.03(17) . . ?
N10 C5 N9 128.56(17) . . ?
N10 C5 N6 126.6(2) . . ?
N9 C5 N6 104.81(18) . . ?
N4 N5 N1 108.09(17) . . ?
N7 N8 N9 107.9(2) . . ?
N4 N3 N2 107.83(19) . . ?
H3A C3 H3B 107.6 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C2 C3 C4 114.60(17) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C3 C2 C1 112.41(19) . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
N9 C4 C3 112.65(17) . . ?
N9 C4 H4A 109.1 . . ?
N9 C4 H4B 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N6 C6 H6A 109.5 . . ?
N6 C6 H6B 109.5 . . ?
N6 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N6 C6A H6AA 109.5 . . ?
N6 C6A H6AB 109.5 . . ?
N6 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 N7 N8 N9 -0.3(2) . . . . ?
N2 N1 N5 N4 0.2(3) . . . . ?
N7 N6 C5 N10 -179.66(18) . . . . ?
N7 N6 C5 N9 0.0(2) . . . . ?
N1 N2 N3 N4 -0.8(3) . . . . ?
C5 N9 N8 N7 0.3(2) . . . . ?
C5 N9 C4 C3 88.3(2) . . . . ?
C5 N6 N7 N8 0.2(2) . . . . ?
N5 N4 N3 N2 0.9(3) . . . . ?
N8 N9 C5 N10 179.47(18) . . . . ?
N8 N9 C5 N6 -0.2(2) . . . . ?
N8 N9 C4 C3 -90.1(2) . . . . ?
N3 N2 N1 N5 0.3(3) . . . . ?
N3 N4 N5 N1 -0.7(3) . . . . ?
C2 C3 C4 N9 66.6(2) . . . . ?
C4 N9 C5 N10 0.9(3) . . . . ?
C4 N9 C5 N6 -178.80(17) . . . . ?
C4 N9 N8 N7 179.04(17) . . . . ?
C4 C3 C2 C1 178.8(2) . . . . ?
C6 N6 N7 N8 176.6(9) . . . . ?
C6 N6 C5 N10 4.7(11) . . . . ?
C6 N6 C5 N9 -175.6(10) . . . . ?
C6A N6 N7 N8 -177.5(13) . . . . ?
C6A N6 C5 N10 -1.8(13) . . . . ?
C6A N6 C5 N9 177.9(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
