# Supplementary Information (SI) for RSC Advances.
# 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_exp_11633_auto
_database_code_depnum_ccdc_archive 'CCDC 2474044'
loop_
_audit_author_name
_audit_author_address
'Junhao Shi'
;China Academy of Engineering Physics
China
;
_audit_update_record             
;
2025-07-19 deposited with the CCDC.	2025-12-18 downloaded from the CCDC.
;
_audit_creation_date             2025-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H5 Cs N8 O'
_chemical_formula_sum            'C4 H5 Cs N8 O'
_chemical_formula_weight         314.07
_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'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   5.7931(2)
_cell_length_b                   7.3909(2)
_cell_length_c                   10.8114(3)
_cell_angle_alpha                98.620(2)
_cell_angle_beta                 95.588(2)
_cell_angle_gamma                92.568(2)
_cell_volume                     454.67(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6710
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      76.9950
_cell_measurement_theta_min      4.1430
_shelx_estimated_absorpt_T_max   0.128
_shelx_estimated_absorpt_T_min   0.045
_exptl_absorpt_coefficient_mu    31.694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5144
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.675
_diffrn_reflns_theta_min         4.159
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00 118.00   0.50    0.05    --   47.84  44.00-134.00  134
  2  ω    138.00 163.00   0.50    0.08    --  109.10  57.00 -90.00   50
  3  ω     94.00 132.00   0.50    0.08    --  109.10  57.00 -90.00   76
  4  ω    103.00 175.00   0.50    0.08    --  109.10  44.00-134.00  144
  5  ω     99.00 172.00   0.50    0.08    --  109.10  37.00-180.00  146
  6  ω    -25.00  21.00   0.50    0.05    --   47.84 -19.00 -60.00   92
  7  ω      2.00  41.00   0.50    0.05    --   47.84 -37.00 -30.00   78
  8  ω    -22.00   4.00   0.50    0.05    --   47.84 -44.00  75.00   52
  9  ω      6.00  42.00   0.50    0.05    --   47.84 -44.00  75.00   72
 10  ω     80.00 105.00   0.50    0.08    --  109.10 -99.00  60.00   50
 11  ω     87.00 112.00   0.50    0.08    --  109.10-125.00  90.00   50
 12  ω     68.00 112.00   0.50    0.08    --  109.10-125.00  60.00   88
 13  ω     37.00  63.00   0.50    0.08    --  109.10-125.00  60.00   52
 14  ω     38.00  83.00   0.50    0.08    --  109.10-125.00  90.00   90
 15  ω     71.00 106.00   0.50    0.08    --  109.10 -99.00 150.00   70
 16  ω     71.00  97.00   0.50    0.08    --  109.10 -99.00  90.00   52
 17  ω     42.00  68.00   0.50    0.08    --  109.10 -99.00  90.00   52
 18  ω     38.00  64.00   0.50    0.08    --  109.10 -99.00 150.00   52
 19  ω     38.00 105.00   0.50    0.08    --  109.10 -99.00 -30.00  134
 20  ω     85.00 112.00   0.50    0.08    --  109.10-125.00 -90.00   54
 21  ω     81.00 107.00   0.50    0.08    --  109.10-103.00 -90.45   52
 22  ω     79.00 105.00   0.50    0.08    --  109.10 -99.00 -90.00   52
 23  ω     46.00  97.00   0.50    0.08    --  109.10 -99.00-120.00  102
 24  ω     47.00  73.00   0.50    0.08    --  109.10 -99.00 -90.00   52
 25  ω     37.00  62.00   0.50    0.08    --  109.10 -57.00 -90.00   50
 26  ω     41.00  66.00   0.50    0.08    --  109.10 -57.00-150.00   50
 27  ω     38.00  65.00   0.50    0.08    --  109.10 -57.00 -60.00   54
 28  ω     68.00 101.00   0.50    0.08    --  109.10 -77.00  90.00   66
 29  ω     39.00  64.00   0.50    0.08    --  109.10 -57.00  60.00   50
 30  ω    -64.00 -38.00   0.50    0.08    --  -91.75  57.00  60.00   52
 31  ω    -85.00 -45.00   0.50    0.08    --  -91.75 125.00 150.00   80
 32  ω    -50.00 -24.00   0.50    0.08    --  -91.75 125.00 -90.00   52
 33  ω    -41.00   5.00   0.50    0.05    --  -47.84  44.00-134.00   92
 34  ω    -46.00 -20.00   0.50    0.08    --  -91.75  44.00-134.00   52
 35  ω    -82.00 -19.00   0.50    0.08    --  -91.75 125.00-180.00  126
 36  ω    -79.00 -54.00   0.50    0.08    --  -91.75 125.00 -90.00   50
 37  ω   -140.00 -78.00   0.50    0.08    --  -91.75 -44.00  75.00  124
 38  ω   -157.00 -78.00   0.50    0.08    --  -91.75 -77.00 150.00  158
 39  ω   -102.00 -43.00   0.50    0.05    --  -47.84 -44.00  75.00  118
 40  ω   -154.00 -92.00   0.50    0.08    --  -91.75 -57.00   0.00  124
 41  ω   -119.00 -77.00   0.50    0.05    --  -47.84-125.00  30.00   84
 42  ω   -151.00 -98.00   0.50    0.08    --  -91.75-125.00-120.00  106
 43  ω   -119.00 -94.00   0.50    0.05    --  -47.84-125.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0372158000
_diffrn_orient_matrix_UB_12      0.1242270000
_diffrn_orient_matrix_UB_13      0.0646149000
_diffrn_orient_matrix_UB_21      -0.2056964000
_diffrn_orient_matrix_UB_22      -0.0359553000
_diffrn_orient_matrix_UB_23      -0.0363505000
_diffrn_orient_matrix_UB_31      -0.0302049000
_diffrn_orient_matrix_UB_32      -0.0654153000
_diffrn_orient_matrix_UB_33      0.1114354000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1673
_reflns_number_total             1814
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.430
_refine_diff_density_min         -1.976
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.0066(11)
_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   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1814
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0862P)²+1.6232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1507
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained planarity
 N5, N6, N7, N8, C3
 with sigma of 0.1
3.a Free rotating group:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.25708(9) 0.20217(7) -0.06860(4) 0.0579(3) Uani 1 1 d . . . . .
N8 N -0.4192(9) -0.1680(7) -0.4000(5) 0.0311(10) Uani 1 1 d . . . . .
N1 N -0.6494(10) -0.3713(7) 0.3881(5) 0.0377(11) Uani 1 1 d . . . . .
N7 N -0.4785(9) -0.1597(8) -0.2836(5) 0.0370(11) Uani 1 1 d . . . . .
N5 N -0.1488(9) -0.0025(7) -0.2750(5) 0.0358(11) Uani 1 1 d . . . . .
N2 N -0.5511(11) -0.3562(8) 0.2818(6) 0.0446(13) Uani 1 1 d . . . . .
N6 N -0.3158(10) -0.0602(8) -0.2089(6) 0.0416(12) Uani 1 1 d . . . . .
N4 N -0.8902(11) -0.5021(8) 0.2289(6) 0.0469(14) Uani 1 1 d . . . . .
C3 C -0.2179(9) -0.0724(7) -0.3937(6) 0.0274(11) Uani 1 1 d . . . . .
N3 N -0.6965(12) -0.4353(10) 0.1872(6) 0.0505(15) Uani 1 1 d . . . . .
C4 C -0.1010(10) -0.0494(7) -0.5034(6) 0.0301(12) Uani 1 1 d . . . . .
H4 H -0.169106 -0.105743 -0.581964 0.036 Uiso 1 1 calc R U . . .
C1 C -0.8568(12) -0.4611(8) 0.3539(6) 0.0354(13) Uani 1 1 d . . . . .
C2 C -1.0199(12) -0.5114(8) 0.4382(6) 0.0372(13) Uani 1 1 d . . . . .
H2 H -1.164360 -0.563997 0.402120 0.045 Uiso 1 1 calc R U . . .
O1 O -0.7717(14) -0.2493(12) -0.0763(10) 0.094(3) Uani 1 1 d G . . . .
H1A H -0.767721 -0.277122 -0.002696 0.141 Uiso 1 1 d G U . . .
H1B H -0.860442 -0.327457 -0.127076 0.141 Uiso 1 1 d G U . . .
H8 H -0.479(14) -0.225(12) -0.459(9) 0.04(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 N7 3.755(6) 1_655 ?
Cs1 N5 3.232(5) . ?
Cs1 N2 3.299(6) 2 ?
Cs1 N6 3.316(6) 2 ?
Cs1 N6 3.530(6) 1_655 ?
Cs1 N4 3.646(6) 2_455 ?
Cs1 N4 3.801(6) 1_665 ?
Cs1 N3 3.464(7) 2 ?
Cs1 N3 3.531(6) 1_665 ?
Cs1 O1 3.321(9) 1_655 ?
Cs1 O1 3.356(10) 2_455 ?
Cs1 O1 3.209(8) 2 ?
N8 N7 1.330(8) . ?
N8 C3 1.327(8) . ?
N8 H8 0.75(9) . ?
N1 N2 1.349(9) . ?
N1 C1 1.338(9) . ?
N7 N6 1.301(8) . ?
N5 N6 1.348(8) . ?
N5 C3 1.325(8) . ?
N2 N3 1.306(9) . ?
N4 N3 1.350(10) . ?
N4 C1 1.332(9) . ?
C3 C4 1.449(8) . ?
C4 C4 1.342(12) 2_554 ?
C4 H4 0.9300 . ?
C1 C2 1.449(10) . ?
C2 C2 1.319(14) 2_346 ?
C2 H2 0.9300 . ?
O1 H1A 0.8501 . ?
O1 H1B 0.8499 . ?

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
N7 Cs1 N4 161.11(13) 1_655 1_665 ?
N5 Cs1 N7 71.59(13) . 1_655 ?
N5 Cs1 N2 93.48(15) . 2 ?
N5 Cs1 N6 117.25(14) . 2 ?
N5 Cs1 N6 91.70(14) . 1_655 ?
N5 Cs1 N4 120.83(14) . 1_665 ?
N5 Cs1 N4 64.40(13) . 2_455 ?
N5 Cs1 N3 136.96(15) . 1_665 ?
N5 Cs1 N3 115.57(14) . 2 ?
N5 Cs1 O1 67.70(17) . 1_655 ?
N5 Cs1 O1 75.84(18) . 2_455 ?
N2 Cs1 N7 64.94(13) 2 1_655 ?
N2 Cs1 N6 143.22(16) 2 2 ?
N2 Cs1 N6 59.46(14) 2 1_655 ?
N2 Cs1 N4 124.04(15) 2 1_665 ?
N2 Cs1 N4 72.04(16) 2 2_455 ?
N2 Cs1 N3 22.10(16) 2 2 ?
N2 Cs1 N3 105.05(16) 2 1_665 ?
N2 Cs1 O1 143.70(19) 2 2_455 ?
N2 Cs1 O1 115.9(2) 2 1_655 ?
N6 Cs1 N7 20.27(13) 1_655 1_655 ?
N6 Cs1 N7 104.26(13) 2 1_655 ?
N6 Cs1 N6 97.70(12) 2 1_655 ?
N6 Cs1 N4 124.31(15) 1_655 2_455 ?
N6 Cs1 N4 145.17(14) 1_655 1_665 ?
N6 Cs1 N4 58.09(14) 2 1_665 ?
N6 Cs1 N4 137.93(15) 2 2_455 ?
N6 Cs1 N3 123.70(15) 2 2 ?
N6 Cs1 N3 66.82(16) 2 1_665 ?
N6 Cs1 N3 131.21(15) 1_655 1_665 ?
N6 Cs1 O1 68.37(19) 2 2_455 ?
N6 Cs1 O1 64.3(2) 2 1_655 ?
N4 Cs1 N7 114.64(13) 2_455 1_655 ?
N4 Cs1 N4 84.22(15) 2_455 1_665 ?
N3 Cs1 N7 75.25(13) 2 1_655 ?
N3 Cs1 N7 151.42(14) 1_665 1_655 ?
N3 Cs1 N6 62.55(14) 2 1_655 ?
N3 Cs1 N4 20.80(15) 1_665 1_665 ?
N3 Cs1 N4 107.82(15) 2 1_665 ?
N3 Cs1 N4 82.81(16) 2 2_455 ?
N3 Cs1 N4 84.65(15) 1_665 2_455 ?
N3 Cs1 N3 87.29(16) 2 1_665 ?
O1 Cs1 N7 82.8(2) 2 1_655 ?
O1 Cs1 N7 137.98(17) 2_455 1_655 ?
O1 Cs1 N7 51.0(2) 1_655 1_655 ?
O1 Cs1 N5 153.9(2) 2 . ?
O1 Cs1 N2 79.4(2) 2 2 ?
O1 Cs1 N6 60.6(2) 1_655 1_655 ?
O1 Cs1 N6 64.1(2) 2 2 ?
O1 Cs1 N6 152.92(18) 2_455 1_655 ?
O1 Cs1 N6 63.0(2) 2 1_655 ?
O1 Cs1 N4 83.0(2) 2 1_665 ?
O1 Cs1 N4 72.09(19) 2_455 2_455 ?
O1 Cs1 N4 131.87(17) 1_655 2_455 ?
O1 Cs1 N4 117.6(2) 1_655 1_665 ?
O1 Cs1 N4 134.13(18) 2 2_455 ?
O1 Cs1 N4 46.27(18) 2_455 1_665 ?
O1 Cs1 N3 60.0(2) 2 2 ?
O1 Cs1 N3 131.0(2) 1_655 1_665 ?
O1 Cs1 N3 68.9(2) 2 1_665 ?
O1 Cs1 N3 123.2(2) 1_655 2 ?
O1 Cs1 N3 66.18(18) 2_455 1_665 ?
O1 Cs1 N3 144.52(19) 2_455 2 ?
O1 Cs1 O1 123.8(3) 2 2_455 ?
O1 Cs1 O1 92.3(3) 1_655 2_455 ?
O1 Cs1 O1 92.71(17) 2 1_655 ?
N7 N8 H8 128(6) . . ?
C3 N8 N7 107.8(5) . . ?
C3 N8 H8 124(6) . . ?
C1 N1 N2 107.2(6) . . ?
N8 N7 Cs1 132.9(4) . 1_455 ?
N6 N7 Cs1 70.1(3) . 1_455 ?
N6 N7 N8 107.2(5) . . ?
N6 N5 Cs1 105.8(4) . . ?
C3 N5 Cs1 148.7(4) . . ?
C3 N5 N6 104.9(5) . . ?
N1 N2 Cs1 163.3(4) . 2 ?
N3 N2 Cs1 86.0(4) . 2 ?
N3 N2 N1 107.5(6) . . ?
Cs1 N6 Cs1 82.30(12) 2 1_455 ?
Cs1 N6 Cs1 103.83(14) 1_455 . ?
Cs1 N6 Cs1 80.39(13) 2 . ?
N7 N6 Cs1 110.3(4) . 2 ?
N7 N6 Cs1 164.0(4) . . ?
N7 N6 Cs1 89.7(4) . 1_455 ?
N7 N6 N5 110.5(5) . . ?
N5 N6 Cs1 54.4(3) . . ?
N5 N6 Cs1 127.4(4) . 1_455 ?
N5 N6 Cs1 128.6(4) . 2 ?
Cs1 N4 Cs1 95.78(15) 2_455 1_445 ?
N3 N4 Cs1 68.3(4) . 1_445 ?
N3 N4 Cs1 92.3(4) . 2_455 ?
C1 N4 Cs1 116.0(4) . 2_455 ?
C1 N4 Cs1 148.1(4) . 1_445 ?
C1 N4 N3 105.5(6) . . ?
N8 C3 C4 123.2(6) . . ?
N5 C3 N8 109.6(5) . . ?
N5 C3 C4 127.2(5) . . ?
Cs1 N3 Cs1 92.71(16) 2 1_445 ?
N2 N3 Cs1 71.9(4) . 2 ?
N2 N3 Cs1 141.4(5) . 1_445 ?
N2 N3 N4 110.3(6) . . ?
N4 N3 Cs1 90.9(4) . 1_445 ?
N4 N3 Cs1 170.1(5) . 2 ?
C3 C4 H4 118.5 . . ?
C4 C4 C3 123.0(7) 2_554 . ?
C4 C4 H4 118.5 2_554 . ?
N1 C1 C2 126.0(6) . . ?
N4 C1 N1 109.5(6) . . ?
N4 C1 C2 124.5(6) . . ?
C1 C2 H2 117.4 . . ?
C2 C2 C1 125.3(8) 2_346 . ?
C2 C2 H2 117.4 2_346 . ?
Cs1 O1 Cs1 123.8(3) 2 2_455 ?
Cs1 O1 Cs1 87.7(3) 1_455 2_455 ?
Cs1 O1 Cs1 38.46(10) 2 . ?
Cs1 O1 Cs1 60.05(10) 1_455 . ?
Cs1 O1 Cs1 87.29(17) 2 1_455 ?
Cs1 O1 Cs1 138.5(2) 2_455 . ?
Cs1 O1 H1A 67.5 2 . ?
Cs1 O1 H1A 62.8 2_455 . ?
Cs1 O1 H1A 111.3 1_455 . ?
Cs1 O1 H1A 103.1 . . ?
Cs1 O1 H1B 126.6 1_455 . ?
Cs1 O1 H1B 137.7 . . ?
Cs1 O1 H1B 81.7 2_455 . ?
Cs1 O1 H1B 140.5 2 . ?
H1A O1 H1B 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
Cs1 N7 N6 Cs1 81.7(2) 1_455 . . 2 ?
Cs1 N7 N6 Cs1 -148.0(16) 1_455 . . . ?
Cs1 N7 N6 N5 -130.3(5) 1_455 . . . ?
Cs1 N5 N6 Cs1 -33.4(5) . . . 2 ?
Cs1 N5 N6 Cs1 79.8(4) . . . 1_455 ?
Cs1 N5 N6 N7 -174.1(4) . . . . ?
Cs1 N5 C3 N8 169.0(6) . . . . ?
Cs1 N5 C3 C4 -12.2(11) . . . . ?
Cs1 N2 N3 Cs1 70.7(7) 2 . . 1_445 ?
Cs1 N2 N3 N4 -169.8(5) 2 . . . ?
Cs1 N4 N3 Cs1 -95.31(16) 2_455 . . 1_445 ?
Cs1 N4 N3 N2 117.6(5) 2_455 . . . ?
Cs1 N4 N3 N2 -147.1(6) 1_445 . . . ?
Cs1 N4 C1 N1 73.9(10) 1_445 . . . ?
Cs1 N4 C1 N1 -100.3(5) 2_455 . . . ?
Cs1 N4 C1 C2 81.1(6) 2_455 . . . ?
Cs1 N4 C1 C2 -104.7(9) 1_445 . . . ?
N8 N7 N6 Cs1 130.2(4) . . . 1_455 ?
N8 N7 N6 Cs1 -17.7(18) . . . . ?
N8 N7 N6 Cs1 -148.1(4) . . . 2 ?
N8 N7 N6 N5 0.0(7) . . . . ?
N8 C3 C4 C4 179.1(7) . . . 2_554 ?
N1 N2 N3 Cs1 170.0(5) . . . 2 ?
N1 N2 N3 Cs1 -119.3(7) . . . 1_445 ?
N1 N2 N3 N4 0.2(8) . . . . ?
N1 C1 C2 C2 -5.7(12) . . . 2_346 ?
N7 N8 C3 N5 -0.4(6) . . . . ?
N7 N8 C3 C4 -179.3(5) . . . . ?
N5 C3 C4 C4 0.4(11) . . . 2_554 ?
N2 N1 C1 N4 -0.1(7) . . . . ?
N2 N1 C1 C2 178.5(6) . . . . ?
N6 N5 C3 N8 0.3(6) . . . . ?
N6 N5 C3 C4 179.2(5) . . . . ?
N4 C1 C2 C2 172.7(8) . . . 2_346 ?
C3 N8 N7 Cs1 78.7(6) . . . 1_455 ?
C3 N8 N7 N6 0.2(6) . . . . ?
C3 N5 N6 Cs1 173.9(5) . . . . ?
C3 N5 N6 Cs1 140.5(4) . . . 2 ?
C3 N5 N6 Cs1 -106.3(5) . . . 1_455 ?
C3 N5 N6 N7 -0.2(7) . . . . ?
N3 N4 C1 N1 0.2(7) . . . . ?
N3 N4 C1 C2 -178.4(6) . . . . ?
C1 N1 N2 Cs1 142.8(14) . . . 2 ?
C1 N1 N2 N3 -0.1(7) . . . . ?
C1 N4 N3 Cs1 146.9(4) . . . 1_445 ?
C1 N4 N3 N2 -0.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.045
_oxdiff_exptl_absorpt_empirical_full_min 0.474
####################################################################### 
# 
# 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_m
_database_code_depnum_ccdc_archive 'CCDC 2474069'
loop_
_audit_author_name
_audit_author_address
'Junhao Shi'
;China Academy of Engineering Physics
China
;
_audit_update_record             
;
2025-07-19 deposited with the CCDC.	2025-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H4 N8'
_chemical_formula_sum            'C4 H4 N8'
_chemical_formula_weight         164.15

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   3.79830(10)
_cell_length_b                   20.4558(2)
_cell_length_c                   25.5993(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.1640(10)
_cell_angle_gamma                90
_cell_volume                     1988.99(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    297.6(3)
_cell_measurement_reflns_used    6596
_cell_measurement_theta_min      4.0690
_cell_measurement_theta_max      76.1980

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.054
_shelx_estimated_absorpt_T_min   0.678
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_T_min  0.23944
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297.6(3)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14575
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.453
_diffrn_reflns_theta_max         74.479
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4001
_reflns_number_gt                3241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    shelxs
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Olex2
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1314P)²+1.3865P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4001
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.2073
_refine_ls_wR_factor_gt          0.1513
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2581(6) 0.37417(10) 0.08689(9) 0.0367(5) Uani 1 1 d . . . . .
N2 N 0.0777(6) 0.37303(10) 0.04133(9) 0.0381(5) Uani 1 1 d . . . . .
N3 N 0.0555(6) 0.43110(10) 0.02093(9) 0.0378(5) Uani 1 1 d . . . . .
N4 N 0.2238(6) 0.47125(10) 0.05398(8) 0.0327(5) Uani 1 1 d . . . . .
H4 H 0.248987 0.512707 0.049832 0.039 Uiso 1 1 calc R U . . .
C1 C 0.3467(7) 0.43655(11) 0.09455(9) 0.0297(5) Uani 1 1 d . . . . .
C2 C 0.5414(7) 0.45873(13) 0.14000(10) 0.0344(6) Uani 1 1 d . . . . .
H2 H 0.617574 0.425492 0.162087 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6296(7) 0.51882(12) 0.15544(10) 0.0345(6) Uani 1 1 d . . . . .
H3 H 0.748621 0.521522 0.187169 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5640(7) 0.58068(12) 0.12915(10) 0.0329(5) Uani 1 1 d . . . . .
N5 N 0.4174(7) 0.59137(10) 0.08316(9) 0.0404(5) Uani 1 1 d . . . . .
N6 N 0.4188(8) 0.65731(11) 0.07519(10) 0.0492(6) Uani 1 1 d . . . . .
N7 N 0.5601(8) 0.68621(12) 0.11498(11) 0.0506(7) Uani 1 1 d . . . . .
N8 N 0.6507(7) 0.63900(11) 0.14919(9) 0.0410(6) Uani 1 1 d . . . . .
H8 H 0.748517 0.645317 0.179109 0.049 Uiso 1 1 calc R U . . .
N9 N 0.7394(7) 0.94497(12) 0.04812(9) 0.0413(6) Uani 1 1 d . . . . .
H9 H 0.657212 0.920920 0.023379 0.050 Uiso 1 1 calc R U . . .
N10 N 0.7410(8) 1.01080(12) 0.04853(10) 0.0499(7) Uani 1 1 d . . . . .
N11 N 0.8871(9) 1.02767(11) 0.09256(11) 0.0528(7) Uani 1 1 d . . . . .
N12 N 0.9772(7) 0.97413(11) 0.12069(10) 0.0440(6) Uani 1 1 d . . . . .
C5 C 0.8862(7) 0.92290(12) 0.09242(10) 0.0339(5) Uani 1 1 d . . . . .
C6 C 0.9279(8) 0.85410(13) 0.10468(12) 0.0417(6) Uani 1 1 d . . . . .
H6 H 0.845528 0.824753 0.079736 0.050 Uiso 1 1 calc R U . . .
C7 C 1.0713(8) 0.82785(13) 0.14774(12) 0.0426(7) Uani 1 1 d . . . . .
H7 H 1.070259 0.782391 0.148051 0.051 Uiso 1 1 calc R U . . .
C8 C 1.2266(7) 0.85679(12) 0.19362(11) 0.0355(6) Uani 1 1 d . . . . .
N13 N 1.2721(6) 0.91984(10) 0.20637(9) 0.0367(5) Uani 1 1 d . . . . .
H13 H 1.207218 0.952678 0.187708 0.044 Uiso 1 1 calc R U . . .
N14 N 1.4346(7) 0.92354(12) 0.25279(9) 0.0443(6) Uani 1 1 d . . . . .
N15 N 1.4859(8) 0.86388(13) 0.26803(10) 0.0508(7) Uani 1 1 d . . . . .
N16 N 1.3596(8) 0.82099(12) 0.23235(10) 0.0487(6) Uani 1 1 d . . . . .
N17 N 1.5084(7) 1.14799(11) 0.24981(9) 0.0404(5) Uani 1 1 d . . . . .
N18 N 1.3532(8) 1.08862(11) 0.25133(10) 0.0464(6) Uani 1 1 d . . . . .
N19 N 1.2734(7) 1.06923(11) 0.20467(10) 0.0455(6) Uani 1 1 d . . . . .
N20 N 1.3756(7) 1.11687(10) 0.17216(9) 0.0376(5) Uani 1 1 d . . . . .
H20 H 1.350896 1.116401 0.138761 0.045 Uiso 1 1 calc R U . . .
C9 C 1.5219(7) 1.16521(11) 0.19979(10) 0.0317(5) Uani 1 1 d . . . . .
C10 C 1.6749(8) 1.22671(12) 0.18242(11) 0.0371(6) Uani 1 1 d . . . . .
H10 H 1.753791 1.253541 0.209347 0.044 Uiso 1 1 calc R U . . .
C11 C 1.7217(7) 1.25120(11) 0.13506(10) 0.0355(6) Uani 1 1 d . . . . .
H11 H 1.824179 1.292459 0.133790 0.043 Uiso 1 1 calc R U . . .
C12 C 1.6343(7) 1.22227(11) 0.08471(10) 0.0329(5) Uani 1 1 d . . . . .
N21 N 1.4766(7) 1.16570(10) 0.07558(9) 0.0370(5) Uani 1 1 d . . . . .
N22 N 1.4620(8) 1.15948(11) 0.02279(9) 0.0448(6) Uani 1 1 d . . . . .
N23 N 1.6013(8) 1.20990(11) 0.00010(10) 0.0474(6) Uani 1 1 d . . . . .
N24 N 1.7084(7) 1.24968(10) 0.03851(9) 0.0398(5) Uani 1 1 d . . . . .
H24 H 1.808872 1.286960 0.034203 0.048 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.334(3) . ?
N1 N2 1.351(3) . ?
N2 N3 1.300(3) . ?
N3 N4 1.340(3) . ?
N4 C1 1.341(3) . ?
N4 H4 0.8600 . ?
C1 C2 1.450(4) . ?
C2 C3 1.334(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.454(3) . ?
C3 H3 0.9300 . ?
C4 N5 1.319(3) . ?
C4 N8 1.340(3) . ?
N5 N6 1.364(3) . ?
N6 N7 1.293(4) . ?
N7 N8 1.348(3) . ?
N8 H8 0.8600 . ?
N9 C5 1.341(3) . ?
N9 N10 1.346(3) . ?
N9 H9 0.8600 . ?
N10 N11 1.302(4) . ?
N11 N12 1.354(3) . ?
N12 C5 1.319(3) . ?
C5 C6 1.451(4) . ?
C6 C7 1.340(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.440(4) . ?
C7 H7 0.9300 . ?
C8 N16 1.331(3) . ?
C8 N13 1.342(3) . ?
N13 N14 1.340(3) . ?
N13 H13 0.8600 . ?
N14 N15 1.296(3) . ?
N15 N16 1.353(4) . ?
N17 C9 1.329(3) . ?
N17 N18 1.351(3) . ?
N18 N19 1.294(3) . ?
N19 N20 1.340(3) . ?
N20 C9 1.336(3) . ?
N20 H20 0.8600 . ?
C9 C10 1.456(3) . ?
C10 C11 1.324(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.456(4) . ?
C11 H11 0.9300 . ?
C12 N21 1.323(3) . ?
C12 N24 1.339(3) . ?
N21 N22 1.358(3) . ?
N22 N23 1.297(3) . ?
N23 N24 1.339(3) . ?
N24 H24 0.8600 . ?

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
C1 N1 N2 105.7(2) . . ?
N3 N2 N1 111.3(2) . . ?
N2 N3 N4 106.0(2) . . ?
N3 N4 C1 109.2(2) . . ?
N3 N4 H4 125.4 . . ?
C1 N4 H4 125.4 . . ?
N1 C1 N4 107.8(2) . . ?
N1 C1 C2 123.0(2) . . ?
N4 C1 C2 129.2(2) . . ?
C3 C2 C1 130.8(2) . . ?
C3 C2 H2 114.6 . . ?
C1 C2 H2 114.6 . . ?
C2 C3 C4 128.5(2) . . ?
C2 C3 H3 115.8 . . ?
C4 C3 H3 115.8 . . ?
N5 C4 N8 107.3(2) . . ?
N5 C4 C3 129.0(2) . . ?
N8 C4 C3 123.8(2) . . ?
C4 N5 N6 107.2(2) . . ?
N7 N6 N5 109.6(2) . . ?
N6 N7 N8 106.8(2) . . ?
C4 N8 N7 109.1(2) . . ?
C4 N8 H8 125.4 . . ?
N7 N8 H8 125.4 . . ?
C5 N9 N10 109.2(2) . . ?
C5 N9 H9 125.4 . . ?
N10 N9 H9 125.4 . . ?
N11 N10 N9 105.9(2) . . ?
N10 N11 N12 110.6(2) . . ?
C5 N12 N11 106.6(2) . . ?
N12 C5 N9 107.7(2) . . ?
N12 C5 C6 128.6(2) . . ?
N9 C5 C6 123.7(2) . . ?
C7 C6 C5 127.6(3) . . ?
C7 C6 H6 116.2 . . ?
C5 C6 H6 116.2 . . ?
C6 C7 C8 132.1(3) . . ?
C6 C7 H7 113.9 . . ?
C8 C7 H7 113.9 . . ?
N16 C8 N13 107.4(2) . . ?
N16 C8 C7 122.4(2) . . ?
N13 C8 C7 130.2(2) . . ?
C8 N13 N14 109.2(2) . . ?
C8 N13 H13 125.4 . . ?
N14 N13 H13 125.4 . . ?
N15 N14 N13 106.4(2) . . ?
N14 N15 N16 110.8(2) . . ?
C8 N16 N15 106.2(2) . . ?
C9 N17 N18 106.5(2) . . ?
N19 N18 N17 110.5(2) . . ?
N18 N19 N20 106.4(2) . . ?
C9 N20 N19 109.3(2) . . ?
C9 N20 H20 125.3 . . ?
N19 N20 H20 125.3 . . ?
N17 C9 N20 107.3(2) . . ?
N17 C9 C10 122.7(2) . . ?
N20 C9 C10 130.1(2) . . ?
C11 C10 C9 131.4(2) . . ?
C11 C10 H10 114.3 . . ?
C9 C10 H10 114.3 . . ?
C10 C11 C12 128.8(2) . . ?
C10 C11 H11 115.6 . . ?
C12 C11 H11 115.6 . . ?
N21 C12 N24 107.8(2) . . ?
N21 C12 C11 127.9(2) . . ?
N24 C12 C11 124.3(2) . . ?
C12 N21 N22 105.9(2) . . ?
N23 N22 N21 110.8(2) . . ?
N22 N23 N24 106.1(2) . . ?
C12 N24 N23 109.3(2) . . ?
C12 N24 H24 125.4 . . ?
N23 N24 H24 125.4 . . ?

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.096

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_5140-lsc-pboac
_database_code_depnum_ccdc_archive 'CCDC 2474047'
loop_
_audit_author_name
_audit_author_address
'Junhao Shi'
;China Academy of Engineering Physics
China
;
_audit_update_record             
;
2025-07-19 deposited with the CCDC.	2025-12-18 downloaded from the CCDC.
;
_audit_creation_date             2025-07-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H9 N8 Na O3'
_chemical_formula_sum            'C4 H9 N8 Na O3'
_chemical_formula_weight         240.18
_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'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.7806(2)
_cell_length_b                   24.5527(5)
_cell_length_c                   7.2544(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.077(2)
_cell_angle_gamma                90
_cell_volume                     1021.77(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3506
_cell_measurement_temperature    292.78(10)
_cell_measurement_theta_max      77.1760
_cell_measurement_theta_min      3.5880
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7537
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.416
_diffrn_reflns_theta_min         3.600
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.78(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  46.00   0.50    0.09    --   47.45 -45.00  76.00   88
  2  ω     47.00  90.00   0.50    0.34    --  107.75 -77.00  90.00   86
  3  ω     78.00 105.00   0.50    0.34    --  107.75 -94.00  60.00   54
  4  ω     82.00 108.00   0.50    0.34    --  107.75-125.00  90.00   52
  5  ω     36.00  61.00   0.50    0.34    --  107.75 -61.00 150.00   50
  6  ω     36.00  73.00   0.50    0.34    --  107.75-125.00  90.00   74
  7  ω     36.00  71.00   0.50    0.34    --  107.75 -61.00   0.00   70
  8  ω     41.00  68.00   0.50    0.34    --  107.75 -61.00 -60.00   54
  9  ω     65.00  98.00   0.50    0.34    --  107.75 -77.00 -90.00   66
 10  ω     42.00  68.00   0.50    0.34    --  107.75 -61.00-120.00   52
 11  ω     37.00  71.00   0.50    0.34    --  107.75 -61.00 -90.00   68
 12  ω     35.00  60.00   0.50    0.34    --  107.75 -61.00-150.00   50
 13  ω     42.00  68.00   0.50    0.34    --  107.75 -61.00-180.00   52
 14  ω    106.00 177.00   0.50    0.34    --  107.75  15.00-180.00  142
 15  ω    144.00 178.00   0.50    0.34    --  107.75  45.00-133.00   68
 16  ω    153.00 178.00   0.50    0.34    --  107.75  30.00 -60.00   50
 17  ω    111.00 140.00   0.50    0.34    --  107.75  45.00-133.00   58
 18  ω     97.00 131.00   0.50    0.34    --  107.75  30.00 -60.00   68
 19  ω    119.00 145.00   0.50    0.34    --  107.75  61.00 -30.00   52
 20  ω    146.00 174.00   0.50    0.34    --  107.75  61.00 120.00   56
 21  ω    153.00 178.00   0.50    0.34    --  107.75  61.00 150.00   50
 22  ω     91.00 134.00   0.50    0.34    --  107.75  61.00 150.00   86
 23  ω     93.00 119.00   0.50    0.34    --  107.75  61.00 120.00   52
 24  ω     38.00  63.00   0.50    0.34    --  107.75 -61.00 -30.00   50
 25  ω     38.00  70.00   0.50    0.34    --  107.75 -61.00  60.00   64
 26  ω     53.00  78.00   0.50    0.09    --   47.45  45.00-133.00   50
 27  ω    -44.00 -18.00   0.50    0.34    --  -86.25  45.00-133.00   52
 28  ω    -48.00  24.00   0.50    0.09    --  -47.45  45.00-133.00  144
 29  ω    -39.00 -14.00   0.50    0.34    --  -86.25  45.00  30.00   50
 30  ω    -65.00 -40.00   0.50    0.09    --  -47.45 -45.00  76.00   50
 31  ω   -118.00 -72.00   0.50    0.09    --  -47.45 -45.00  76.00   92
 32  ω   -120.00 -82.00   0.50    0.09    --  -47.45-125.00-180.00   76
 33  ω   -115.00 -89.00   0.50    0.09    --  -47.45-125.00-150.00   52
 34  ω   -140.00-115.00   0.50    0.34    --  -86.25 -45.00  76.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0258348000
_diffrn_orient_matrix_UB_12      -0.0306739000
_diffrn_orient_matrix_UB_13      -0.1866049000
_diffrn_orient_matrix_UB_21      0.2482969000
_diffrn_orient_matrix_UB_22      0.0174690000
_diffrn_orient_matrix_UB_23      -0.0307268000
_diffrn_orient_matrix_UB_31      0.0989348000
_diffrn_orient_matrix_UB_32      -0.0518966000
_diffrn_orient_matrix_UB_33      0.1000579000
_diffrn_oxdiff_digest_hkl        
;
01b58f118abd7663f2f0fce5d4dd596b65423e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1688
_reflns_number_total             2133
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2133
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+0.2202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1277
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Na1-O1 \\sim Na1-O1A
 with sigma of 0.02
3. Others
 Sof(O1A)=Sof(H1AA)=Sof(H1AB)=1-FVAR(1)
 Sof(O1)=Sof(H1A)=Sof(H1B)=FVAR(1)
4.a Rotating group:
 O1(H1A,H1B), O1A(H1AA,H1AB)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.21944(13) 0.52835(3) 0.40070(11) 0.0447(2) Uani 1 1 d D . . . .
O3 O -0.0555(3) 0.56258(6) 0.6010(2) 0.0464(4) Uani 1 1 d . . . . .
O2 O 0.5699(3) 0.50061(7) 0.2926(2) 0.0512(4) Uani 1 1 d . . . . .
N5 N 0.3722(3) 0.70882(7) 0.3937(2) 0.0441(4) Uani 1 1 d . . . . .
N8 N 0.5949(3) 0.64066(6) 0.4736(2) 0.0462(4) Uani 1 1 d . . . . .
N4 N 0.3872(3) 0.81508(7) 0.3915(2) 0.0471(4) Uani 1 1 d . . . . .
N7 N 0.3841(3) 0.62299(7) 0.3973(3) 0.0512(4) Uani 1 1 d . . . . .
N6 N 0.2477(3) 0.66379(7) 0.3479(3) 0.0522(4) Uani 1 1 d . . . . .
N1 N 0.6481(4) 0.87769(7) 0.4808(3) 0.0557(5) Uani 1 1 d . . . . .
N3 N 0.2944(4) 0.86408(7) 0.3501(3) 0.0546(5) Uani 1 1 d . . . . .
N2 N 0.4513(4) 0.90119(8) 0.4044(3) 0.0595(5) Uani 1 1 d . . . . .
C4 C 0.5850(3) 0.69446(7) 0.4711(2) 0.0394(4) Uani 1 1 d . . . . .
C1 C 0.6049(4) 0.82422(7) 0.4711(2) 0.0424(4) Uani 1 1 d . . . . .
C3 C 0.7747(3) 0.73027(8) 0.5424(3) 0.0449(4) Uani 1 1 d . . . . .
H3 H 0.909940 0.713067 0.595911 0.054 Uiso 1 1 calc R U . . .
C2 C 0.7813(4) 0.78477(8) 0.5416(3) 0.0466(5) Uani 1 1 d . . . . .
H2 H 0.921458 0.799821 0.594806 0.056 Uiso 1 1 calc R U . . .
O1 O -0.0649(17) 0.5415(3) 0.1406(10) 0.039(2) Uani 0.32(2) 1 d D . P A 1
H1A H -0.033985 0.570821 0.076751 0.058 Uiso 0.32(2) 1 d R U P A 1
H1B H -0.204274 0.549133 0.173732 0.058 Uiso 0.32(2) 1 d R U P A 1
O1A O 0.0324(18) 0.55009(18) 0.1006(8) 0.069(2) Uani 0.68(2) 1 d D . P A 2
H1AA H -0.081889 0.572427 0.107664 0.103 Uiso 0.68(2) 1 d R U P A 2
H1AB H -0.034005 0.521582 0.047590 0.103 Uiso 0.68(2) 1 d R U P A 2
H5 H 0.327(6) 0.7450(12) 0.371(4) 0.073(8) Uiso 1 1 d . . . . .
H3A H -0.155(5) 0.5860(10) 0.563(3) 0.050(6) Uiso 1 1 d . . . . .
H3B H 0.024(7) 0.5831(15) 0.693(5) 0.099(11) Uiso 1 1 d . . . . .
H2A H 0.567(6) 0.4706(15) 0.216(6) 0.100(12) Uiso 1 1 d . . . . .
H2B H 0.615(8) 0.5236(18) 0.235(7) 0.127(18) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 Na1 3.3691(15) 3_566 ?
Na1 Na1 3.6583(15) 3_666 ?
Na1 O3 2.4246(16) 3_566 ?
Na1 O3 2.4319(17) . ?
Na1 O2 2.3609(17) . ?
Na1 O2 2.5045(19) 3_666 ?
Na1 N7 2.5124(18) . ?
Na1 O1 2.367(6) . ?
Na1 O1A 2.370(4) . ?
O3 H3A 0.84(3) . ?
O3 H3B 0.92(4) . ?
O2 H2A 0.92(4) . ?
O2 H2B 0.76(5) . ?
N5 N6 1.338(2) . ?
N5 C4 1.336(2) . ?
N5 H5 0.94(3) . ?
N8 N7 1.347(3) . ?
N8 C4 1.322(2) . ?
N4 N3 1.336(2) . ?
N4 C1 1.337(3) . ?
N7 N6 1.298(3) . ?
N1 N2 1.334(3) . ?
N1 C1 1.337(3) . ?
N3 N2 1.312(3) . ?
C4 C3 1.450(3) . ?
C1 C2 1.453(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.339(3) . ?
C2 H2 0.9300 . ?
O1 H1A 0.8863 . ?
O1 H1B 0.8887 . ?
O1A H1AA 0.8650 . ?
O1A H1AB 0.8651 . ?

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
Na1 Na1 Na1 110.62(4) 3_566 3_666 ?
O3 Na1 Na1 120.62(5) . 3_666 ?
O3 Na1 Na1 45.99(4) . 3_566 ?
O3 Na1 Na1 88.77(5) 3_566 3_666 ?
O3 Na1 Na1 46.16(4) 3_566 3_566 ?
O3 Na1 O3 92.15(5) 3_566 . ?
O3 Na1 O2 83.69(6) 3_566 3_666 ?
O3 Na1 O2 81.34(6) . 3_666 ?
O3 Na1 N7 178.95(7) 3_566 . ?
O3 Na1 N7 87.85(6) . . ?
O2 Na1 Na1 138.16(6) . 3_566 ?
O2 Na1 Na1 42.75(4) . 3_666 ?
O2 Na1 Na1 39.78(4) 3_666 3_666 ?
O2 Na1 Na1 79.17(5) 3_666 3_566 ?
O2 Na1 O3 94.79(6) . 3_566 ?
O2 Na1 O3 161.62(7) . . ?
O2 Na1 O2 82.54(6) . 3_666 ?
O2 Na1 N7 97.35(6) 3_666 . ?
O2 Na1 N7 85.53(7) . . ?
O2 Na1 O1 108.3(2) . . ?
O2 Na1 O1A 94.2(3) . . ?
N7 Na1 Na1 133.83(6) . 3_566 ?
N7 Na1 Na1 92.13(5) . 3_666 ?
O1 Na1 Na1 84.9(3) . 3_566 ?
O1 Na1 Na1 149.4(2) . 3_666 ?
O1 Na1 O3 83.6(2) . 3_566 ?
O1 Na1 O3 89.3(2) . . ?
O1 Na1 O2 163.9(3) . 3_666 ?
O1 Na1 N7 95.3(2) . . ?
O1A Na1 O3 102.3(3) . . ?
O1A Na1 O2 175.75(15) . 3_666 ?
O1A Na1 N7 85.02(19) . . ?
Na1 O3 Na1 87.85(5) 3_566 . ?
Na1 O3 H3A 120.9(16) . . ?
Na1 O3 H3A 112.2(17) 3_566 . ?
Na1 O3 H3B 132(2) 3_566 . ?
Na1 O3 H3B 109(2) . . ?
H3A O3 H3B 98(3) . . ?
Na1 O2 Na1 97.46(6) . 3_666 ?
Na1 O2 H2A 106(2) 3_666 . ?
Na1 O2 H2A 119(2) . . ?
Na1 O2 H2B 122(4) 3_666 . ?
Na1 O2 H2B 109(3) . . ?
H2A O2 H2B 104(4) . . ?
N6 N5 H5 128(2) . . ?
C4 N5 N6 109.01(16) . . ?
C4 N5 H5 123(2) . . ?
C4 N8 N7 106.30(16) . . ?
N3 N4 C1 106.03(17) . . ?
N8 N7 Na1 128.21(13) . . ?
N6 N7 Na1 119.90(14) . . ?
N6 N7 N8 110.70(16) . . ?
N7 N6 N5 106.21(16) . . ?
N2 N1 C1 105.01(18) . . ?
N2 N3 N4 108.32(18) . . ?
N3 N2 N1 110.31(17) . . ?
N5 C4 C3 127.37(17) . . ?
N8 C4 N5 107.79(17) . . ?
N8 C4 C3 124.83(18) . . ?
N4 C1 C2 128.50(17) . . ?
N1 C1 N4 110.32(18) . . ?
N1 C1 C2 121.18(19) . . ?
C4 C3 H3 115.7 . . ?
C2 C3 C4 128.67(18) . . ?
C2 C3 H3 115.7 . . ?
C1 C2 H2 114.8 . . ?
C3 C2 C1 130.46(18) . . ?
C3 C2 H2 114.8 . . ?
Na1 O1 H1A 111.3 . . ?
Na1 O1 H1B 112.1 . . ?
H1A O1 H1B 102.6 . . ?
Na1 O1A H1AA 110.7 . . ?
Na1 O1A H1AB 110.7 . . ?
H1AA O1A H1AB 103.8 . . ?

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
Na1 N7 N6 N5 168.30(13) . . . . ?
N5 C4 C3 C2 -2.2(3) . . . . ?
N8 N7 N6 N5 -0.2(2) . . . . ?
N8 C4 C3 C2 178.3(2) . . . . ?
N4 N3 N2 N1 0.3(3) . . . . ?
N4 C1 C2 C3 1.4(4) . . . . ?
N7 N8 C4 N5 -0.3(2) . . . . ?
N7 N8 C4 C3 179.23(18) . . . . ?
N6 N5 C4 N8 0.2(2) . . . . ?
N6 N5 C4 C3 -179.35(19) . . . . ?
N1 C1 C2 C3 -178.7(2) . . . . ?
N3 N4 C1 N1 0.4(2) . . . . ?
N3 N4 C1 C2 -179.8(2) . . . . ?
N2 N1 C1 N4 -0.2(2) . . . . ?
N2 N1 C1 C2 179.94(19) . . . . ?
C4 N5 N6 N7 0.0(2) . . . . ?
C4 N8 N7 Na1 -166.99(14) . . . . ?
C4 N8 N7 N6 0.4(2) . . . . ?
C4 C3 C2 C1 0.1(4) . . . . ?
C1 N4 N3 N2 -0.4(2) . . . . ?
C1 N1 N2 N3 -0.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.082
_oxdiff_exptl_absorpt_empirical_full_min 0.773
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_11634_auto
_database_code_depnum_ccdc_archive 'CCDC 2474046'
loop_
_audit_author_name
_audit_author_address
'Junhao Shi'
;China Academy of Engineering Physics
China
;
_audit_update_record             
;
2025-07-19 deposited with the CCDC.	2025-12-18 downloaded from the CCDC.
;
_audit_creation_date             2025-07-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H5 Cs N8 O'
_chemical_formula_sum            'C4 H5 Cs N8 O'
_chemical_formula_weight         314.07
_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'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   6.1358(2)
_cell_length_b                   6.9761(2)
_cell_length_c                   11.3456(2)
_cell_angle_alpha                99.452(2)
_cell_angle_beta                 102.405(2)
_cell_angle_gamma                95.643(2)
_cell_volume                     463.34(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3101
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.3600
_cell_measurement_theta_min      4.0600
_shelx_estimated_absorpt_T_max   0.257
_shelx_estimated_absorpt_T_min   0.071
_exptl_absorpt_coefficient_mu    31.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4492
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.681
_diffrn_reflns_theta_min         4.064
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00  69.00   0.50    0.05    --   47.84  38.00 121.00   52
  2  ω     86.00 111.00   0.50    0.05    --   47.84  38.00 121.00   50
  3  ω    100.00 155.00   0.50    0.07    --  109.10  38.00 121.00  110
  4  ω     95.00 175.00   0.50    0.07    --  109.10  57.00   0.00  160
  5  ω    151.00 176.00   0.50    0.07    --  109.10  37.00 -30.00   50
  6  ω    100.00 145.00   0.50    0.07    --  109.10  37.00 -30.00   90
  7  ω    -25.00   4.00   0.50    0.05    --  -47.84  19.00 -90.00   58
  8  ω   -103.00 -41.00   0.50    0.07    --  -91.75  77.00 -90.00  124
  9  ω    -58.00 -20.00   0.50    0.07    --  -91.75  57.00 -90.00   76
 10  ω    -59.00 -22.00   0.50    0.07    --  -91.75  57.00  30.00   74
 11  ω    -46.00 -20.00   0.50    0.07    --  -91.75  57.00 120.00   52
 12  ω    -38.00  22.00   0.50    0.05    --  -47.84  38.00 121.00  120
 13  ω     79.00 110.00   0.50    0.07    --  109.10-125.00 -30.00   62
 14  ω     46.00 102.00   0.50    0.07    --  109.10-125.00   0.00  112
 15  ω     37.00  63.00   0.50    0.07    --  109.10-125.00 -30.00   52
 16  ω     70.00 104.00   0.50    0.07    --  109.10 -99.00   0.00   68
 17  ω     77.00 103.00   0.50    0.07    --  109.10 -99.00  90.00   52
 18  ω     74.00 100.00   0.50    0.07    --  109.10 -99.00 150.00   52
 19  ω     42.00  70.00   0.50    0.07    --  109.10 -99.00 150.00   56
 20  ω     43.00  73.00   0.50    0.07    --  109.10 -99.00  90.00   60
 21  ω     81.00 106.00   0.50    0.07    --  109.10 -99.00  60.00   50
 22  ω     81.00 106.00   0.50    0.07    --  109.10 -99.00-150.00   50
 23  ω     38.00  64.00   0.50    0.07    --  109.10 -57.00-180.00   52
 24  ω    -17.00  17.00   0.50    0.05    --   47.84 -38.00 -33.00   68
 25  ω     37.00  62.00   0.50    0.07    --  109.10 -57.00   0.00   50
 26  ω     37.00  62.00   0.50    0.07    --  109.10 -57.00  90.00   50
 27  ω     41.00  66.00   0.50    0.07    --  109.10 -57.00 120.00   50
 28  ω     37.00  62.00   0.50    0.07    --  109.10 -57.00 150.00   50
 29  ω    148.00 178.00   0.50    0.07    --  109.10 125.00-180.00   60
 30  ω     96.00 136.00   0.50    0.07    --  109.10 125.00-180.00   80
 31  ω     98.00 135.00   0.50    0.07    --  109.10 125.00 -60.00   74
 32  ω    147.00 178.00   0.50    0.07    --  109.10 125.00 -60.00   62
 33  ω    -40.00 -15.00   0.50    0.05    --  -47.84 125.00 -60.00   50
 34  ω    -78.00 -45.00   0.50    0.05    --  -47.84 125.00 -60.00   66
 35  ω    -82.00 -56.00   0.50    0.07    --  -91.75 125.00-120.00   52
 36  ω    -51.00 -22.00   0.50    0.07    --  -91.75 125.00-120.00   58
 37  ω   -165.00 -97.00   0.50    0.07    --  -91.75 -37.00  90.00  136
 38  ω   -165.00-119.00   0.50    0.07    --  -91.75 -38.00 -33.00   92
 39  ω   -113.00 -87.00   0.50    0.07    --  -91.75 -38.00 -33.00   52
 40  ω   -120.00 -52.00   0.50    0.05    --  -47.84 -38.00 -33.00  136
 41  ω   -104.00 -76.00   0.50    0.05    --  -47.84-125.00 -30.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0295587000
_diffrn_orient_matrix_UB_12      0.2124326000
_diffrn_orient_matrix_UB_13      0.0501795000
_diffrn_orient_matrix_UB_21      0.2571406000
_diffrn_orient_matrix_UB_22      0.0516463000
_diffrn_orient_matrix_UB_23      0.0488793000
_diffrn_orient_matrix_UB_31      0.0197810000
_diffrn_orient_matrix_UB_32      0.0575051000
_diffrn_orient_matrix_UB_33      -0.1230937000
_diffrn_oxdiff_ac3_digest_hkl    4175beb8be5fe0b1d323ba22500646f4b7e5dd
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1605
_reflns_number_total             1810
_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       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.572
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.0094(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1810
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.114
_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)+(0.0831P)²+0.4979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1406
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N5-H5
 0.85 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_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
Cs1 Cs 0.20272(8) 0.23685(7) -0.06707(4) 0.0528(3) Uani 1 1 d . . . . .
N4 N 0.6341(10) 0.8495(9) 0.6235(5) 0.0410(12) Uani 1 1 d . . . . .
O1 O -0.1743(11) 0.3029(12) 0.0943(7) 0.0631(16) Uani 1 1 d . . . . .
N5 N 0.5252(9) 0.6875(9) 0.3915(5) 0.0413(13) Uani 1 1 d D . . . .
N6 N 0.5844(11) 0.6184(11) 0.2874(6) 0.0518(15) Uani 1 1 d . . . . .
N1 N 0.4662(13) 0.9130(11) 0.7732(6) 0.0549(16) Uani 1 1 d . . . . .
N3 N 0.7904(12) 0.9202(11) 0.7250(6) 0.0544(16) Uani 1 1 d . . . . .
N7 N 0.3989(13) 0.5430(12) 0.2043(6) 0.0565(17) Uani 1 1 d . . . . .
N8 N 0.2196(11) 0.5617(10) 0.2511(6) 0.0504(15) Uani 1 1 d . . . . .
N2 N 0.6929(12) 0.9595(11) 0.8143(6) 0.0548(16) Uani 1 1 d . . . . .
C4 C 0.2999(12) 0.6513(11) 0.3687(7) 0.0407(14) Uani 1 1 d . . . . .
C1 C 0.4351(12) 0.8444(11) 0.6537(7) 0.0417(15) Uani 1 1 d . . . . .
C3 C 0.1565(13) 0.6971(15) 0.4516(8) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.002577 0.665847 0.417275 0.066 Uiso 1 1 calc R U . . .
C2 C 0.2146(12) 0.7788(15) 0.5720(8) 0.056(2) Uani 1 1 d . . . . .
H2 H 0.094122 0.795888 0.608472 0.067 Uiso 1 1 calc R U . . .
H5 H 0.61(3) 0.75(2) 0.460(8) 0.13(6) Uiso 1 1 d D . . . .
H1A H -0.24(2) 0.239(19) 0.149(12) 0.08(4) Uiso 1 1 d . . . . .
H1B H -0.21(2) 0.23(2) 0.021(15) 0.09(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 Cs1 4.5921(9) 2 ?
Cs1 O1 3.711(8) 2 ?
Cs1 O1 3.266(7) . ?
Cs1 O1 3.293(8) 2_565 ?
Cs1 N6 3.309(7) 2_665 ?
Cs1 N1 3.411(7) 1_544 ?
Cs1 N3 3.387(7) 1_444 ?
Cs1 N7 3.527(8) 2_665 ?
Cs1 N7 3.351(7) . ?
Cs1 N8 3.522(7) 2_565 ?
Cs1 N2 3.389(7) 1_444 ?
Cs1 N2 3.344(7) 2_666 ?
Cs1 H1B 2.94(15) . ?
N4 N3 1.317(9) . ?
N4 C1 1.336(9) . ?
O1 H1A 0.94(14) . ?
O1 H1B 0.87(16) . ?
N5 N6 1.338(8) . ?
N5 C4 1.341(9) . ?
N5 H5 0.85(2) . ?
N6 N7 1.311(10) . ?
N1 N2 1.357(11) . ?
N1 C1 1.327(10) . ?
N3 N2 1.289(10) . ?
N7 N8 1.329(10) . ?
N8 C4 1.341(10) . ?
C4 C3 1.439(11) . ?
C1 C2 1.449(11) . ?
C3 H3 0.9300 . ?
C3 C2 1.346(12) . ?
C2 H2 0.9300 . ?

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
Cs1 Cs1 H1B 48(3) 2 . ?
O1 Cs1 Cs1 136.64(12) 2_565 2 ?
O1 Cs1 Cs1 53.16(15) . 2 ?
O1 Cs1 Cs1 44.78(11) 2 2 ?
O1 Cs1 O1 169.7(2) 2_565 2 ?
O1 Cs1 O1 84.5(2) . 2_565 ?
O1 Cs1 O1 97.94(17) . 2 ?
O1 Cs1 N6 64.14(18) 2_565 2_665 ?
O1 Cs1 N6 144.81(19) . 2_665 ?
O1 Cs1 N1 126.27(18) 2_565 1_544 ?
O1 Cs1 N1 147.6(2) . 1_544 ?
O1 Cs1 N3 112.60(19) 2_565 1_444 ?
O1 Cs1 N3 85.88(18) . 1_444 ?
O1 Cs1 N7 63.18(17) 2_565 2_665 ?
O1 Cs1 N7 146.79(19) . 2_665 ?
O1 Cs1 N7 66.03(19) . . ?
O1 Cs1 N7 68.56(19) 2_565 . ?
O1 Cs1 N8 75.01(18) . 2_565 ?
O1 Cs1 N8 50.54(17) 2_565 2_565 ?
O1 Cs1 N2 67.59(19) . 2_666 ?
O1 Cs1 N2 64.14(18) . 1_444 ?
O1 Cs1 N2 110.69(18) 2_565 1_444 ?
O1 Cs1 N2 129.81(18) 2_565 2_666 ?
O1 Cs1 H1B 15(3) . . ?
O1 Cs1 H1B 91(3) 2 . ?
O1 Cs1 H1B 89(3) 2_565 . ?
N6 Cs1 Cs1 149.50(12) 2_665 2 ?
N6 Cs1 O1 110.30(17) 2_665 2 ?
N6 Cs1 N1 62.33(18) 2_665 1_544 ?
N6 Cs1 N3 91.61(17) 2_665 1_444 ?
N6 Cs1 N7 21.82(16) 2_665 2_665 ?
N6 Cs1 N7 112.32(18) 2_665 . ?
N6 Cs1 N8 72.79(17) 2_665 2_565 ?
N6 Cs1 N2 145.34(18) 2_665 2_666 ?
N6 Cs1 N2 110.84(17) 2_665 1_444 ?
N6 Cs1 H1B 140(3) 2_665 . ?
N1 Cs1 Cs1 94.61(13) 1_544 2 ?
N1 Cs1 O1 49.93(17) 1_544 2 ?
N1 Cs1 N7 65.57(18) 1_544 2_665 ?
N1 Cs1 N8 114.70(17) 1_544 2_565 ?
N1 Cs1 H1B 138(3) 1_544 . ?
N3 Cs1 Cs1 61.26(13) 1_444 2 ?
N3 Cs1 O1 57.87(17) 1_444 2 ?
N3 Cs1 N1 73.58(18) 1_444 1_544 ?
N3 Cs1 N7 112.48(16) 1_444 2_665 ?
N3 Cs1 N8 62.52(17) 1_444 2_565 ?
N3 Cs1 N2 21.93(17) 1_444 1_444 ?
N3 Cs1 H1B 71(3) 1_444 . ?
N7 Cs1 Cs1 97.71(14) . 2 ?
N7 Cs1 Cs1 159.96(12) 2_665 2 ?
N7 Cs1 O1 121.58(18) . 2 ?
N7 Cs1 O1 115.23(16) 2_665 2 ?
N7 Cs1 N1 130.04(18) . 1_544 ?
N7 Cs1 N3 151.83(18) . 1_444 ?
N7 Cs1 N7 93.44(16) . 2_665 ?
N7 Cs1 N8 109.25(17) . 2_565 ?
N7 Cs1 N2 129.92(18) . 1_444 ?
N7 Cs1 H1B 81(3) . . ?
N7 Cs1 H1B 151(3) 2_665 . ?
N8 Cs1 Cs1 102.96(12) 2_565 2 ?
N8 Cs1 O1 120.34(16) 2_565 2 ?
N8 Cs1 N7 88.88(16) 2_565 2_665 ?
N8 Cs1 H1B 67(3) 2_565 . ?
N2 Cs1 Cs1 47.41(12) 2_666 2 ?
N2 Cs1 Cs1 46.59(12) 1_444 2 ?
N2 Cs1 O1 62.20(17) 1_444 2 ?
N2 Cs1 O1 59.87(17) 2_666 2 ?
N2 Cs1 N1 92.28(18) 1_444 1_544 ?
N2 Cs1 N1 94.01(17) 2_666 1_544 ?
N2 Cs1 N3 106.25(18) 2_666 1_444 ?
N2 Cs1 N7 62.23(18) 2_666 . ?
N2 Cs1 N7 127.22(18) 2_666 2_665 ?
N2 Cs1 N7 132.53(16) 1_444 2_665 ?
N2 Cs1 N8 141.81(18) 2_666 2_565 ?
N2 Cs1 N8 61.85(17) 1_444 2_565 ?
N2 Cs1 N2 94.00(16) 2_666 1_444 ?
N2 Cs1 H1B 50(3) 1_444 . ?
N2 Cs1 H1B 75(3) 2_666 . ?
N3 N4 C1 107.2(6) . . ?
Cs1 O1 Cs1 95.5(2) . 2_565 ?
Cs1 O1 Cs1 169.7(2) 2_565 2 ?
Cs1 O1 Cs1 82.06(17) . 2 ?
Cs1 O1 H1A 125(8) 2_565 . ?
Cs1 O1 H1A 60(8) 2 . ?
Cs1 O1 H1A 138(8) . . ?
Cs1 O1 H1B 107(9) 2_565 . ?
Cs1 O1 H1B 60(10) . . ?
Cs1 O1 H1B 63(9) 2 . ?
H1A O1 H1B 110(10) . . ?
N6 N5 C4 107.2(6) . . ?
N6 N5 H5 128(10) . . ?
C4 N5 H5 124(10) . . ?
N5 N6 Cs1 142.0(5) . 2_665 ?
N7 N6 Cs1 88.5(4) . 2_665 ?
N7 N6 N5 107.5(6) . . ?
N2 N1 Cs1 109.9(5) . 1_566 ?
C1 N1 Cs1 131.7(5) . 1_566 ?
C1 N1 N2 104.4(6) . . ?
N4 N3 Cs1 159.6(5) . 1_666 ?
N2 N3 Cs1 79.1(4) . 1_666 ?
N2 N3 N4 108.4(6) . . ?
Cs1 N7 Cs1 86.56(16) . 2_665 ?
N6 N7 Cs1 69.7(4) . 2_665 ?
N6 N7 Cs1 142.8(5) . . ?
N6 N7 N8 110.6(6) . . ?
N8 N7 Cs1 147.0(6) . 2_665 ?
N8 N7 Cs1 104.9(5) . . ?
N7 N8 Cs1 113.1(5) . 2_565 ?
N7 N8 C4 105.8(6) . . ?
C4 N8 Cs1 118.1(5) . 2_565 ?
Cs1 N2 Cs1 86.00(16) 2_666 1_666 ?
N1 N2 Cs1 159.5(5) . 1_666 ?
N1 N2 Cs1 102.5(5) . 2_666 ?
N3 N2 Cs1 123.5(5) . 2_666 ?
N3 N2 Cs1 78.9(5) . 1_666 ?
N3 N2 N1 110.3(6) . . ?
N5 C4 C3 128.3(7) . . ?
N8 C4 N5 108.8(6) . . ?
N8 C4 C3 122.8(7) . . ?
N4 C1 C2 127.1(7) . . ?
N1 C1 N4 109.6(7) . . ?
N1 C1 C2 123.3(7) . . ?
C4 C3 H3 115.5 . . ?
C2 C3 C4 128.9(7) . . ?
C2 C3 H3 115.5 . . ?
C1 C2 H2 114.9 . . ?
C3 C2 C1 130.2(7) . . ?
C3 C2 H2 114.9 . . ?

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
Cs1 N6 N7 Cs1 53.6(9) 2_665 . . . ?
Cs1 N6 N7 N8 -144.7(6) 2_665 . . . ?
Cs1 N1 N2 Cs1 -31.9(16) 1_566 . . 1_666 ?
Cs1 N1 N2 Cs1 81.0(4) 1_566 . . 2_666 ?
Cs1 N1 N2 N3 -145.8(6) 1_566 . . . ?
Cs1 N1 C1 N4 134.4(6) 1_566 . . . ?
Cs1 N1 C1 C2 -44.7(11) 1_566 . . . ?
Cs1 N3 N2 Cs1 -77.6(4) 1_666 . . 2_666 ?
Cs1 N3 N2 N1 161.0(6) 1_666 . . . ?
Cs1 N7 N8 Cs1 -61.1(5) . . . 2_565 ?
Cs1 N7 N8 Cs1 46.0(10) 2_665 . . 2_565 ?
Cs1 N7 N8 C4 168.2(5) . . . . ?
Cs1 N7 N8 C4 -84.7(10) 2_665 . . . ?
Cs1 N8 C4 N5 -127.2(5) 2_565 . . . ?
Cs1 N8 C4 C3 52.6(9) 2_565 . . . ?
N4 N3 N2 Cs1 122.0(6) . . . 2_666 ?
N4 N3 N2 Cs1 -160.4(6) . . . 1_666 ?
N4 N3 N2 N1 0.6(10) . . . . ?
N4 C1 C2 C3 5.0(16) . . . . ?
N5 N6 N7 Cs1 -161.5(7) . . . . ?
N5 N6 N7 Cs1 144.9(6) . . . 2_665 ?
N5 N6 N7 N8 0.2(10) . . . . ?
N5 C4 C3 C2 -3.1(16) . . . . ?
N6 N5 C4 N8 -0.5(9) . . . . ?
N6 N5 C4 C3 179.7(8) . . . . ?
N6 N7 N8 Cs1 130.2(6) . . . 2_565 ?
N6 N7 N8 C4 -0.5(9) . . . . ?
N1 C1 C2 C3 -176.1(10) . . . . ?
N3 N4 C1 N1 0.5(9) . . . . ?
N3 N4 C1 C2 179.5(8) . . . . ?
N7 N8 C4 N5 0.6(9) . . . . ?
N7 N8 C4 C3 -179.6(8) . . . . ?
N8 C4 C3 C2 177.1(10) . . . . ?
N2 N1 C1 N4 -0.1(9) . . . . ?
N2 N1 C1 C2 -179.2(8) . . . . ?
C4 N5 N6 Cs1 111.1(7) . . . 2_665 ?
C4 N5 N6 N7 0.1(9) . . . . ?
C4 C3 C2 C1 -0.1(18) . . . . ?
C1 N4 N3 Cs1 -109.7(14) . . . 1_666 ?
C1 N4 N3 N2 -0.6(9) . . . . ?
C1 N1 N2 Cs1 -133.5(5) . . . 2_666 ?
C1 N1 N2 Cs1 113.6(13) . . . 1_666 ?
C1 N1 N2 N3 -0.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.298
_oxdiff_exptl_absorpt_empirical_full_min 0.536
