# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1
_database_code_depnum_ccdc_archive 'CCDC 2402343'
loop_
_audit_author_name
_audit_author_address
'li shuangcheng'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-11-13 deposited with the CCDC.	2025-03-07 downloaded from the CCDC.
;
_audit_creation_date             2023-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H3 O3 P, 2(C H6 N3)'
_chemical_formula_sum            'C3 H15 N6 O3 P'
_chemical_formula_weight         214.18
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C P O N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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           8
_space_group_name_H-M_alt        'C 1 m 1'
_space_group_name_Hall           'C -2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   12.9729(5)
_cell_length_b                   7.3084(2)
_cell_length_c                   11.9393(5)
_cell_angle_alpha                90
_cell_angle_beta                 119.324(5)
_cell_angle_gamma                90
_cell_volume                     986.93(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3860
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      60.1440
_cell_measurement_theta_min      3.6840
_shelx_estimated_absorpt_T_max   0.499
_shelx_estimated_absorpt_T_min   0.499
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             456
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4388
_diffrn_reflns_point_group_measured_fraction_full 0.819
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.903
_diffrn_reflns_theta_min         3.692
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  33.00   0.50    0.05    --   76.66 -77.00  60.00   60
  2  ω     44.00 101.00   0.50    0.05    --   76.66 -77.00  60.00  114
  3  ω     10.00  95.00   0.50    0.05    --   76.66 -57.00  60.00  170
  4  ω      6.00  56.00   0.50    0.05    --   76.66 -57.00 -30.00  100
  5  ω     59.00  90.00   0.50    0.05    --   76.66 -57.00 -30.00   62
  6  ω     48.00  78.00   0.50    0.05    --   76.66  77.00   0.00   60
  7  ω    123.00 148.00   0.50    0.05    --   76.66 125.00  60.00   50
  8  ω     82.00 108.00   0.50    0.05    --   76.66 125.00  60.00   52
  9  ω     96.00 150.00   0.50    0.05    --   76.66  77.00   0.00  108
 10  ω     26.00  79.00   0.50    0.05    --   -0.62  19.00 -60.00  106
 11  ω    -16.00  38.00   0.50    0.05    --   -0.62  57.00-150.00  108
 12  ω     66.00 111.00   0.50    0.05    --   76.66-125.00  30.00   90
 13  ω    -21.00  17.00   0.50    0.05    --   -0.62  19.00 -60.00   76
 14  ω    -96.00 -47.00   0.50    0.05    --  -77.91  77.00 -90.00   98
 15  ω    -37.00 -12.00   0.50    0.05    --  -77.91  77.00 -90.00   50
 16  ω   -111.00 -36.00   0.50    0.05    --  -77.91 125.00-150.00  150
 17  ω    -89.00 -64.00   0.50    0.05    --  -77.91 -57.00 150.00   50
 18  ω   -152.00-105.00   0.50    0.05    --  -77.91 -57.00 150.00   94
 19  ω    -99.00 -56.00   0.50    0.05    --  -77.91 -57.00-180.00   86
 20  ω   -136.00-105.00   0.50    0.05    --  -77.91 -57.00-180.00   62
 21  ω   -113.00 -83.00   0.50    0.05    --  -77.91-125.00-120.00   60
 22  ω   -151.00 -88.00   0.50    0.05    --  -77.91 -99.00 120.00  126
 23  ω     -6.00  20.00   0.50    0.05    --   -0.62 -99.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system,'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0830665000
_diffrn_orient_matrix_UB_12      0.1304624000
_diffrn_orient_matrix_UB_13      -0.0480594000
_diffrn_orient_matrix_UB_21      -0.0815580000
_diffrn_orient_matrix_UB_22      -0.1217553000
_diffrn_orient_matrix_UB_23      -0.0108229000
_diffrn_orient_matrix_UB_31      0.0216692000
_diffrn_orient_matrix_UB_32      0.0418233000
_diffrn_orient_matrix_UB_33      0.1187559000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.631
_reflns_Friedel_fraction_full    0.637
_reflns_Friedel_fraction_max     0.634
_reflns_number_gt                1742
_reflns_number_total             1788
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_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         0.298
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 627 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1788
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.099
_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)+(0.0463P)²+0.1677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0833
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Riding coordinates:
 N1(H1), N3(H3), C1(H1A,H1B), C2(H2A,H2B)
1.b X=CH2 refined with riding coordinates:
 N2(H2C,H2D), N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B), N7(H7A,H7B)
;
_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
P1 P 0.13912(7) 0.500000 0.23744(8) 0.0114(2) Uani 1 2 d S T P . .
P2 P -0.33301(7) 0.500000 -0.18980(7) 0.0111(2) Uani 1 2 d S T P . .
O1 O 0.0041(2) 0.500000 0.1710(3) 0.0133(6) Uani 1 2 d S T P . .
O2 O 0.18910(17) 0.6736(3) 0.31583(18) 0.0144(4) Uani 1 1 d . . . . .
O3 O -0.28311(18) 0.6743(3) -0.21678(19) 0.0146(4) Uani 1 1 d . . . . .
O4 O -0.4682(2) 0.500000 -0.2636(3) 0.0138(6) Uani 1 2 d S T P . .
N1 N 0.0871(3) 0.500000 -0.2272(3) 0.0150(7) Uani 1 2 d S T P . .
H1 H 0.120951 0.604270 -0.227379 0.018 Uiso 1 1 d R U . . .
N2 N -0.0650(2) 0.6570(4) -0.2219(2) 0.0161(5) Uani 1 1 d . . . . .
H2C H -0.131306 0.656624 -0.218617 0.019 Uiso 1 1 calc R U . . .
H2D H -0.032050 0.761526 -0.223530 0.019 Uiso 1 1 calc R U . . .
N3 N 0.0649(3) 1.000000 0.1908(3) 0.0148(7) Uani 1 2 d S T P . .
H3 H 0.098204 0.895720 0.227557 0.018 Uiso 1 1 d R U . . .
N4 N -0.0860(2) 0.8419(3) 0.0250(3) 0.0162(5) Uani 1 1 d . . . . .
H4A H -0.152942 0.841017 -0.048166 0.019 Uiso 1 1 calc R U . . .
H4B H -0.052139 0.738047 0.062093 0.019 Uiso 1 1 calc R U . . .
N5 N -0.0813(2) 0.7190(3) 0.3139(2) 0.0172(5) Uani 1 1 d . . . . .
H5A H -0.158982 0.722103 0.276429 0.021 Uiso 1 1 calc R U . . .
H5B H -0.046340 0.695154 0.268264 0.021 Uiso 1 1 calc R U . . .
N6 N 0.1009(2) 0.7463(4) 0.4967(3) 0.0183(5) Uani 1 1 d . . . . .
H6A H 0.143354 0.767401 0.579676 0.022 Uiso 1 1 calc R U . . .
H6B H 0.136103 0.722508 0.451337 0.022 Uiso 1 1 calc R U . . .
N7 N -0.0712(2) 0.7860(4) 0.5058(2) 0.0173(5) Uani 1 1 d . . . . .
H7A H -0.029858 0.807284 0.588911 0.021 Uiso 1 1 calc R U . . .
H7B H -0.148913 0.788265 0.466890 0.021 Uiso 1 1 calc R U . . .
C1 C 0.1760(4) 0.500000 0.1103(4) 0.0186(9) Uani 1 2 d S T P . .
H1A H 0.143690 0.392750 0.058266 0.028 Uiso 1 1 d R U . . .
H1B H 0.260440 0.500000 0.146786 0.028 Uiso 1 2 d R U P . .
C2 C -0.2924(4) 0.500000 -0.0227(4) 0.0162(8) Uani 1 2 d S T P . .
H2A H -0.207775 0.500000 0.028630 0.024 Uiso 1 2 d R U P . .
H2B H -0.323055 0.392120 -0.003550 0.024 Uiso 1 1 d R U . . .
C3 C -0.0147(4) 0.500000 -0.2244(4) 0.0140(8) Uani 1 2 d S T P . .
C4 C -0.0361(3) 1.000000 0.0796(4) 0.0120(8) Uani 1 2 d S T P . .
C5 C -0.0166(2) 0.7505(4) 0.4398(3) 0.0139(6) 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
P1 O1 1.529(3) . ?
P1 O2 1.520(2) . ?
P1 O2 1.520(2) 2_565 ?
P1 C1 1.801(4) . ?
P2 O3 1.533(2) 2_565 ?
P2 O3 1.533(2) . ?
P2 O4 1.530(3) . ?
P2 C2 1.796(4) . ?
N1 H1 0.8800 2_565 ?
N1 H1 0.8800 . ?
N1 C3 1.337(6) . ?
N2 H2C 0.8800 . ?
N2 H2D 0.8800 . ?
N2 C3 1.328(3) . ?
N3 H3 0.8800 2_575 ?
N3 H3 0.8800 . ?
N3 C4 1.333(5) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N4 C4 1.329(3) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C5 1.335(4) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C5 1.330(4) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N7 C5 1.319(4) . ?
C1 H1A 0.9600 2_565 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C2 H2A 0.9598 . ?
C2 H2B 0.9602 2_565 ?
C2 H2B 0.9601 . ?

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
O1 P1 C1 105.84(18) . . ?
O2 P1 O1 110.75(9) 2_565 . ?
O2 P1 O1 110.75(9) . . ?
O2 P1 O2 113.11(16) 2_565 . ?
O2 P1 C1 108.02(11) . . ?
O2 P1 C1 108.02(11) 2_565 . ?
O3 P2 O3 112.41(17) 2_565 . ?
O3 P2 C2 107.99(11) 2_565 . ?
O3 P2 C2 107.99(11) . . ?
O4 P2 O3 111.23(10) . 2_565 ?
O4 P2 O3 111.23(10) . . ?
O4 P2 C2 105.66(18) . . ?
H1 N1 H1 120.0 . 2_565 ?
C3 N1 H1 120.0 . . ?
C3 N1 H1 120.002(3) . 2_565 ?
H2C N2 H2D 120.0 . . ?
C3 N2 H2C 120.0 . . ?
C3 N2 H2D 120.0 . . ?
H3 N3 H3 120.0 . 2_575 ?
C4 N3 H3 119.998(3) . 2_575 ?
C4 N3 H3 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C4 N4 H4A 120.0 . . ?
C4 N4 H4B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C5 N5 H5A 120.0 . . ?
C5 N5 H5B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C5 N6 H6A 120.0 . . ?
C5 N6 H6B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C5 N7 H7A 120.0 . . ?
C5 N7 H7B 120.0 . . ?
P1 C1 H1A 109.48(7) . 2_565 ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1A 109.5 . 2_565 ?
H1A C1 H1B 109.5 . . ?
H1B C1 H1A 109.5 . 2_565 ?
P2 C2 H2A 109.4 . . ?
P2 C2 H2B 109.5 . . ?
P2 C2 H2B 109.53(7) . 2_565 ?
H2A C2 H2B 109.0 . . ?
H2A C2 H2B 109.0 . 2_565 ?
H2B C2 H2B 110.4 . 2_565 ?
N2 C3 N1 120.19(18) 2_565 . ?
N2 C3 N1 120.19(18) . . ?
N2 C3 N2 119.6(4) . 2_565 ?
N4 C4 N3 119.59(17) . . ?
N4 C4 N3 119.59(17) 2_575 . ?
N4 C4 N4 120.8(3) . 2_575 ?
N6 C5 N5 120.2(3) . . ?
N7 C5 N5 118.8(3) . . ?
N7 C5 N6 121.0(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 4.225
_oxdiff_exptl_absorpt_empirical_full_min 0.353
