# Supplementary Information (SI) for Chemical Science.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2465024'
loop_
_audit_author_name
_audit_author_address
'Min Li'
;Tianjin university
China
;
_audit_update_record             
;
2025-06-17 deposited with the CCDC.	2025-11-10 downloaded from the CCDC.
;
_audit_creation_date             2024-12-30
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl3 Na0.285 O12, C6 H14 N2, 0.715(N)'
_chemical_formula_sum            'C6 H14 Cl3 N2.72 Na0.28 O12'
_chemical_formula_weight         429.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         chonNa
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'
Cl Cl 0.3639 0.7018 '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      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'z, x, y'
'-z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
'-z, x+1/2, -y+1/2'
'y, z, x'
'y+1/2, -z+1/2, -x'
'-y, z+1/2, -x+1/2'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'-z, -x, -y'
'z-1/2, x, -y-1/2'
'-z-1/2, x-1/2, y'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'-y-1/2, z-1/2, x'
'y, -z-1/2, x-1/2'
'y-1/2, z, -x-1/2'

_cell_length_a                   14.3319(3)
_cell_length_b                   14.3319(3)
_cell_length_c                   14.3319(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2943.82(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9489
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8440
_cell_measurement_theta_min      3.0520
_shelx_estimated_absorpt_T_max   0.466
_shelx_estimated_absorpt_T_min   0.319
_exptl_absorpt_coefficient_mu    6.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.127a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1753
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0093
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12235
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.219
_diffrn_reflns_theta_min         5.346
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00 101.00   0.50    0.21    --  106.84 -95.00-150.00  124
  2  ω    -48.00 -23.00   0.50    0.05    --  -46.47 125.00-150.00   50
  3  ω    -80.00 -35.00   0.50    0.21    --  -97.00  95.00   2.00   90
  4  ω    -74.00 -27.00   0.50    0.21    --  -97.00  61.00   0.00   94
  5  ω    -52.00 -27.00   0.50    0.21    --  -97.00  45.00  30.00   50
  6  ω    -54.00 -29.00   0.50    0.21    --  -97.00  45.00  60.00   50
  7  ω   -164.00-112.00   0.50    0.21    --  -97.00-105.00 -80.00  104
  8  ω    -15.00  21.00   0.50    0.05    --   46.47 -19.00-150.00   72
  9  ω    -15.00  20.00   0.50    0.05    --   46.47 -19.00-120.00   70
 10  ω    -28.00  34.00   0.50    0.05    --   46.47 -33.00  15.00  124
 11  ω     63.00 153.00   0.50    0.21    --  106.84 160.00-177.00  180
 12  ω     39.00  64.00   0.50    0.21    --  106.84 -61.00-150.00   50
 13  ω     54.00 100.00   0.50    0.21    --  106.84 -77.00-120.00   92
 14  ω     34.00  59.00   0.50    0.21    --  106.84 -61.00  30.00   50
 15  ω     39.00  82.00   0.50    0.21    --  106.84 -77.00  60.00   86
 16  ω     63.00  89.00   0.50    0.05    --   46.47-125.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0827523000
_diffrn_orient_matrix_UB_12      -0.0642868000
_diffrn_orient_matrix_UB_13      0.0242263000
_diffrn_orient_matrix_UB_21      -0.0064788000
_diffrn_orient_matrix_UB_22      -0.0306063000
_diffrn_orient_matrix_UB_23      -0.1028534000
_diffrn_orient_matrix_UB_31      0.0683604000
_diffrn_orient_matrix_UB_32      -0.0804737000
_diffrn_orient_matrix_UB_33      0.0197260000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1004
_reflns_number_total             1028
_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 1.171.43.127a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00063(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   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1028
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.209
_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)+(0.0344P)²+5.8040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.0980
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2. Shared sites
{Na1, N3}
{Na2, N4}
3. Uiso/Uaniso restraints and constraints
Uanis(Na1) = Uanis(N3)
Uanis(Na2) = Uanis(N4)
4. Others
 Sof(N3)=0.16667*(1-FVAR(2))
 Sof(Na1)=0.16667*FVAR(2)
 Sof(N4)=0.16667*(1-FVAR(3))
 Sof(Na2)=0.16667*FVAR(3)
5.a Riding coordinates:
 N1(H1), N2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.50008(3) -0.01432(4) 0.25037(3) 0.0128(2) Uani 1 1 d . . . . .
O1 O 0.48156(13) 0.05960(13) 0.18498(13) 0.0233(5) Uani 1 1 d . . . . .
O2 O 0.41849(12) -0.02818(13) 0.30745(12) 0.0211(4) Uani 1 1 d . . . . .
O3 O 0.52241(12) -0.09944(12) 0.20171(12) 0.0205(4) Uani 1 1 d . . . . .
O4 O 0.57807(11) 0.01279(11) 0.30897(12) 0.0165(4) Uani 1 1 d . . . . .
N1 N 0.29314(13) 0.29314(13) 0.29314(13) 0.0136(7) Uani 1 3 d S T P . .
H1 H 0.333431 0.333430 0.333430 0.016 Uiso 1 3 d R U P . .
N2 N 0.19238(13) 0.19238(13) 0.19238(13) 0.0127(7) Uani 1 3 d S T P . .
H2 H 0.152106 0.152110 0.152110 0.015 Uiso 1 3 d R U P . .
C1 C 0.34576(16) 0.20606(16) 0.26695(16) 0.0158(5) Uani 1 1 d . . . . .
H1A H 0.375215 0.178308 0.322929 0.019 Uiso 1 1 calc R U . . .
H1B H 0.395373 0.221060 0.221288 0.019 Uiso 1 1 calc R U . . .
C2 C 0.27594(16) 0.13736(16) 0.22421(17) 0.0166(5) Uani 1 1 d . . . . .
H2A H 0.304627 0.104495 0.170642 0.020 Uiso 1 1 calc R U . . .
H2B H 0.257028 0.090339 0.271142 0.020 Uiso 1 1 calc R U . . .
Na1 Na 0.500000 0.000000 0.500000 0.0254(18) Uani 0.21(3) 6 d S T P . 1
Na2 Na 0.500000 0.000000 0.000000 0.0268(16) Uani 0.36(3) 6 d S T P . 1
N3 N 0.500000 0.000000 0.500000 0.0254(18) Uani 0.79(3) 6 d S T P . 2
N4 N 0.500000 0.000000 0.000000 0.0268(16) Uani 0.64(3) 6 d S T P . 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
Cl1 O1 1.4391(17) . ?
Cl1 O2 1.4408(17) . ?
Cl1 O3 1.4412(17) . ?
Cl1 O4 1.4510(16) . ?
O1 Na2 2.7979(19) . ?
O4 Na1 2.9633(17) . ?
N1 H1 1.0001 . ?
N1 C1 1.506(2) 9 ?
N1 C1 1.506(2) 5 ?
N1 C1 1.506(2) . ?
N2 H2 0.9996 . ?
N2 C2 1.505(2) 5 ?
N2 C2 1.505(2) 9 ?
N2 C2 1.505(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.532(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

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 Cl1 O2 108.75(11) . . ?
O1 Cl1 O3 110.42(11) . . ?
O1 Cl1 O4 108.77(10) . . ?
O2 Cl1 O3 109.77(11) . . ?
O2 Cl1 O4 109.48(10) . . ?
O3 Cl1 O4 109.62(10) . . ?
Cl1 O1 Na2 112.02(10) . . ?
Cl1 O4 Na1 103.14(8) . . ?
C1 N1 H1 109.5 5 . ?
C1 N1 H1 109.5 9 . ?
C1 N1 H1 109.5 . . ?
C1 N1 C1 109.47(15) 5 9 ?
C1 N1 C1 109.47(15) 9 . ?
C1 N1 C1 109.47(15) 5 . ?
C2 N2 H2 109.4 . . ?
C2 N2 H2 109.4 5 . ?
C2 N2 H2 109.4 9 . ?
C2 N2 C2 109.55(15) 5 . ?
C2 N2 C2 109.55(14) 9 . ?
C2 N2 C2 109.55(14) 9 5 ?
N1 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
N1 C1 C2 107.8(2) . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
N2 C2 C1 107.7(2) . . ?
N2 C2 H2A 110.2 . . ?
N2 C2 H2B 110.2 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O4 Na1 O4 64.57(5) 22_655 13_656 ?
O4 Na1 O4 180.0 22_655 10_556 ?
O4 Na1 O4 115.43(5) . 22_655 ?
O4 Na1 O4 64.57(5) . 8_645 ?
O4 Na1 O4 115.43(5) 8_645 22_655 ?
O4 Na1 O4 115.43(5) . 20_566 ?
O4 Na1 O4 115.43(5) 8_645 13_656 ?
O4 Na1 O4 64.57(5) . 10_556 ?
O4 Na1 O4 64.57(5) 20_566 22_655 ?
O4 Na1 O4 115.43(5) 20_566 10_556 ?
O4 Na1 O4 64.57(5) 8_645 10_556 ?
O4 Na1 O4 180.00(6) . 13_656 ?
O4 Na1 O4 180.0 20_566 8_645 ?
O4 Na1 O4 64.57(5) 20_566 13_656 ?
O4 Na1 O4 115.43(5) 13_656 10_556 ?
O1 Na2 O1 69.52(3) . 24_656 ?
O1 Na2 O1 110.48(3) . 7 ?
O1 Na2 O1 180.00(2) 19_655 7 ?
O1 Na2 O1 110.48(3) 24_656 13_655 ?
O1 Na2 O1 180.00(8) 24_656 12_554 ?
O1 Na2 O1 69.52(3) . 19_655 ?
O1 Na2 O1 110.48(3) . 12_554 ?
O1 Na2 O1 110.48(3) 13_655 19_655 ?
O1 Na2 O1 69.52(3) 24_656 7 ?
O1 Na2 O1 69.52(3) 12_554 13_655 ?
O1 Na2 O1 110.48(3) 12_554 7 ?
O1 Na2 O1 69.52(3) 13_655 7 ?
O1 Na2 O1 110.48(3) 24_656 19_655 ?
O1 Na2 O1 180.00(2) . 13_655 ?
O1 Na2 O1 69.52(3) 12_554 19_655 ?

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
O1 Cl1 O4 Na1 123.16(9) . . . . ?
O2 Cl1 O1 Na2 -120.99(10) . . . . ?
O2 Cl1 O4 Na1 4.45(11) . . . . ?
O3 Cl1 O1 Na2 -0.49(13) . . . . ?
O3 Cl1 O4 Na1 -116.01(9) . . . . ?
O4 Cl1 O1 Na2 119.84(10) . . . . ?
N1 C1 C2 N2 20.4(2) . . . . ?
C1 N1 C1 C2 -72.2(2) 5 . . . ?
C1 N1 C1 C2 47.8(2) 9 . . . ?
C2 N2 C2 C1 47.9(2) 5 . . . ?
C2 N2 C2 C1 -72.3(2) 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 1.414
_oxdiff_exptl_absorpt_empirical_full_min 0.811
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2465025'
loop_
_audit_author_name
_audit_author_address
'Min Li'
;Tianjin university
China
;
_audit_update_record             
;
2025-06-17 deposited with the CCDC.	2025-11-10 downloaded from the CCDC.
;
_audit_creation_date             2025-03-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.03(Ag1), Cl O4, C2 H4.667 N0.667, 2.218(H0.547 N0.137)'
_chemical_formula_sum            'C2 H5.88 Ag0.03 Cl N0.97 O4'
_chemical_formula_weight         146.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         chonRbK
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   14.3168(3)
_cell_length_b                   14.3168(3)
_cell_length_c                   14.3168(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2934.53(18)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    3172
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.9610
_cell_measurement_theta_min      2.4570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1802
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5238
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.187
_diffrn_reflns_theta_min         2.464
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_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 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  22.00   0.50    2.00    --  -10.20 -71.00  80.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0040150000
_diffrn_orient_matrix_UB_12      0.0036923000
_diffrn_orient_matrix_UB_13      0.0492249000
_diffrn_orient_matrix_UB_21      0.0489015000
_diffrn_orient_matrix_UB_22      0.0070949000
_diffrn_orient_matrix_UB_23      0.0034305000
_diffrn_orient_matrix_UB_31      -0.0067660000
_diffrn_orient_matrix_UB_32      0.0489268000
_diffrn_orient_matrix_UB_33      -0.0042081000
_diffrn_oxdiff_digest_hkl        
;
012b14e0f06bff3900462b02e1ab9e7aec7bdf
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                905
_reflns_number_total             1131
_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 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1131
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.093
_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)+(0.0335P)²+4.5156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All N(H,H) groups
2. Shared sites
{Ag1, N3}
3. Restrained distances
 N3-H3A = N3-H3B = N4-H4A = N4-H4B
 0.9 with sigma of 0.01
 H3A-H3B \\sim H4A-H4B
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(Ag1) = Uanis(N3)
5. Others
 Sof(H3A)=Sof(H3B)=0.33333*(1-FVAR(2))
 Sof(N3)=0.1667*(1-FVAR(2))
 Sof(Ag1)=0.1667*FVAR(2)
 Fixed Sof: H4A(0.333333) H4B(0.333333)
6.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
;
_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
Ag1 Ag 0.500000 0.500000 0.000000 0.0190(7) Uani 0.179(3) 6 d S T P A 1
Cl1 Cl 0.50022(4) 0.51427(4) 0.25052(4) 0.01243(18) Uani 1 1 d . . . . .
O2 O 0.47757(11) 0.59948(11) 0.20136(11) 0.0178(4) Uani 1 1 d . . . . .
O3 O 0.51897(12) 0.44048(11) 0.18454(12) 0.0211(4) Uani 1 1 d . . . . .
O4 O 0.42217(11) 0.48717(11) 0.30871(11) 0.0148(4) Uani 1 1 d . . . . .
O5 O 0.58168(11) 0.52852(12) 0.30778(11) 0.0201(4) Uani 1 1 d . . . . .
N1 N 0.30772(12) 0.30772(12) 0.30772(12) 0.0103(6) Uani 1 3 d S T P . .
H1 H 0.348045 0.348044 0.348047 0.012 Uiso 1 3 calc R U P . .
N2 N 0.20680(12) 0.20680(12) 0.20680(12) 0.0111(6) Uani 1 3 d S T P . .
H2 H 0.166477 0.166476 0.166477 0.013 Uiso 1 3 calc R U P . .
C1 C 0.27569(15) 0.22406(15) 0.36270(15) 0.0138(5) Uani 1 1 d . . . . .
H1A H 0.228611 0.243047 0.409654 0.017 Uiso 1 1 calc R U . . .
H1B H 0.329240 0.195402 0.395770 0.017 Uiso 1 1 calc R U . . .
C2 C 0.23291(16) 0.15376(15) 0.29384(15) 0.0141(5) Uani 1 1 d . . . . .
H2A H 0.278676 0.104158 0.278788 0.017 Uiso 1 1 calc R U . . .
H2B H 0.176860 0.124230 0.321558 0.017 Uiso 1 1 calc R U . . .
N3 N 0.500000 0.500000 0.000000 0.0190(7) Uani 0.821(3) 6 d DS T P A 2
H3A H 0.506(10) 0.474(8) 0.057(3) 0.028 Uiso 0.2737(9) 1 d D U P A 2
H3B H 0.5362(4) 0.4638(4) -0.0362(4) 0.028 Uiso 0.821(3) 3 d DS U P A 2
N4 N 0.500000 0.500000 0.500000 0.0006(7) Uani 1 6 d DS T P B 2
H4A H 0.5572(15) 0.515(4) 0.517(5) 0.001 Uiso 0.3333 1 d D U P C 2
H4B H 0.478(6) 0.550(3) 0.471(7) 0.001 Uiso 0.3333 1 d D U P D 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
Ag1 H3A 0.900(10) 13_665 ?
Ag1 H3A 0.900(10) 7_564 ?
Ag1 H3A 0.900(10) 19_656 ?
Ag1 H3A 0.900(10) 10_655 ?
Ag1 H3A 0.900(10) 22_565 ?
Ag1 H3B 0.897(10) 13_665 ?
Cl1 O2 1.4453(16) . ?
Cl1 O3 1.4424(16) . ?
Cl1 O4 1.4469(16) . ?
Cl1 O5 1.4400(17) . ?
N1 H1 1.0000 . ?
N1 C1 1.505(2) 9 ?
N1 C1 1.505(2) 5 ?
N1 C1 1.505(2) . ?
N2 H2 1.0000 . ?
N2 C2 1.506(2) 5 ?
N2 C2 1.506(2) 9 ?
N2 C2 1.506(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.536(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N3 H3A 0.900(10) 13_665 ?
N3 H3A 0.900(10) 19_656 ?
N3 H3A 0.900(10) 22_565 ?
N3 H3A 0.900(10) 7_564 ?
N3 H3A 0.900(10) . ?
N3 H3A 0.900(10) 10_655 ?
N3 H3B 0.897(10) . ?
N3 H3B 0.897(10) 13_665 ?
N4 H4A 0.882(10) 17_666 ?
N4 H4A 0.882(10) 21_666 ?
N4 H4A 0.882(10) 9 ?
N4 H4A 0.882(10) 13_666 ?
N4 H4A 0.882(10) 5 ?
N4 H4A 0.882(10) . ?
N4 H4B 0.881(10) 9 ?
N4 H4B 0.880(10) . ?
N4 H4B 0.881(10) 21_666 ?
N4 H4B 0.881(10) 5 ?
N4 H4B 0.881(10) 17_666 ?
N4 H4B 0.881(10) 13_666 ?

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
H3A Ag1 H3A 65(4) 13_665 7_564 ?
H3A Ag1 H3A 65(4) 13_665 10_655 ?
H3A Ag1 H3A 65(4) 19_656 10_655 ?
H3A Ag1 H3A 180(10) 7_564 19_656 ?
H3A Ag1 H3A 115(4) 7_564 10_655 ?
H3A Ag1 H3A 115(4) 13_665 19_656 ?
O2 Cl1 O4 109.48(10) . . ?
O3 Cl1 O2 109.94(10) . . ?
O3 Cl1 O4 108.93(9) . . ?
O5 Cl1 O2 109.84(10) . . ?
O5 Cl1 O3 109.02(10) . . ?
O5 Cl1 O4 109.61(10) . . ?
C1 N1 H1 109.5 9 . ?
C1 N1 H1 109.5 . . ?
C1 N1 H1 109.5 5 . ?
C1 N1 C1 109.47(14) 9 5 ?
C1 N1 C1 109.47(14) . 5 ?
C1 N1 C1 109.47(14) . 9 ?
C2 N2 H2 109.3 9 . ?
C2 N2 H2 109.3 5 . ?
C2 N2 H2 109.3 . . ?
C2 N2 C2 109.69(14) 9 . ?
C2 N2 C2 109.69(14) 9 5 ?
C2 N2 C2 109.69(14) 5 . ?
N1 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
N1 C1 C2 107.89(19) . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
N2 C2 C1 107.43(19) . . ?
N2 C2 H2A 110.2 . . ?
N2 C2 H2B 110.2 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
H3A N3 H3A 65(4) 13_665 7_564 ?
H3A N3 H3A 115(4) . 7_564 ?
H3A N3 H3A 179.997(16) . 13_665 ?
H3A N3 H3A 65(4) . 19_656 ?
H3A N3 H3A 180(10) 7_564 19_656 ?
H3A N3 H3A 65(4) 19_656 10_655 ?
H3A N3 H3A 115(4) 7_564 10_655 ?
H3A N3 H3A 115(4) . 10_655 ?
H3A N3 H3A 115(4) 13_665 19_656 ?
H3A N3 H3A 65(4) 13_665 10_655 ?
H3A N3 H3B 103(5) . . ?
H3B N3 H3A 77(5) . 13_665 ?
H3B N3 H3A 103(5) . 7_564 ?
H3B N3 H3A 77(5) . 19_656 ?
H3B N3 H3A 103(5) . 10_655 ?
H4A N4 H4A 180.0 . 13_666 ?
H4A N4 H4A 124(5) . 17_666 ?
H4A N4 H4A 56(6) 13_666 17_666 ?
H4A N4 H4A 56(5) 5 9 ?
H4A N4 H4A 56(5) . 5 ?
H4A N4 H4A 124(5) 17_666 9 ?
H4A N4 H4A 124(6) 13_666 9 ?
H4A N4 H4A 180.000(19) 5 17_666 ?
H4A N4 H4A 124(5) 13_666 5 ?
H4A N4 H4A 56(5) . 9 ?
H4A N4 H4B 58(5) 9 5 ?
H4A N4 H4B 122(5) 5 13_666 ?
H4A N4 H4B 73(8) . 17_666 ?
H4A N4 H4B 122(5) 9 17_666 ?
H4A N4 H4B 73(8) 9 13_666 ?
H4A N4 H4B 107(8) . 5 ?
H4A N4 H4B 74(6) 5 17_666 ?
H4A N4 H4B 58(5) 13_666 21_666 ?
H4A N4 H4B 58(5) 17_666 13_666 ?
H4A N4 H4B 107(8) 5 9 ?
H4A N4 H4B 107(8) 21_666 13_666 ?
H4A N4 H4B 73(8) 17_666 9 ?
H4A N4 H4B 74(6) . 13_666 ?
H4A N4 H4B 106(6) 5 5 ?
H4A N4 H4B 106(6) 17_666 17_666 ?
H4A N4 H4B 122(5) 21_666 5 ?
H4A N4 H4B 107(8) 17_666 21_666 ?
H4A N4 H4B 58(5) . 9 ?
H4A N4 H4B 58(5) 21_666 17_666 ?
H4A N4 H4B 74(6) 17_666 5 ?
H4A N4 H4B 106(6) . . ?
H4A N4 H4B 106(6) 9 9 ?
H4A N4 H4B 122(5) 13_666 9 ?
H4A N4 H4B 107(8) 13_666 17_666 ?
H4A N4 H4B 74(6) 9 21_666 ?
H4A N4 H4B 106(6) 21_666 21_666 ?
H4A N4 H4B 73(8) 13_666 5 ?
H4A N4 H4B 74(6) 21_666 9 ?
H4A N4 H4B 122(5) . 21_666 ?
H4A N4 H4B 106(6) 13_666 13_666 ?
H4A N4 H4B 73(8) 5 21_666 ?
H4B N4 H4A 122(5) . 17_666 ?
H4B N4 H4A 107(8) . 9 ?
H4B N4 H4A 74(6) . 13_666 ?
H4B N4 H4A 58(5) . 5 ?
H4B N4 H4B 180.00(2) 9 21_666 ?
H4B N4 H4B 180.000(18) 5 17_666 ?
H4B N4 H4B 60.01(17) . 21_666 ?
H4B N4 H4B 60.01(19) 17_666 9 ?
H4B N4 H4B 119.99(16) 5 9 ?
H4B N4 H4B 119.99(17) 17_666 21_666 ?
H4B N4 H4B 179.999(19) . 13_666 ?
H4B N4 H4B 60.01(16) 13_666 5 ?
H4B N4 H4B 60.01(17) 5 21_666 ?
H4B N4 H4B 119.99(18) 13_666 21_666 ?
H4B N4 H4B 60.01(19) 13_666 9 ?
H4B N4 H4B 60.01(18) . 17_666 ?
H4B N4 H4B 119.99(19) . 5 ?
H4B N4 H4B 119.99(15) . 9 ?
H4B N4 H4B 119.99(17) 13_666 17_666 ?

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 C1 C2 N2 -20.5(2) . . . . ?
C1 N1 C1 C2 72.32(19) 9 . . . ?
C1 N1 C1 C2 -47.7(2) 5 . . . ?
C2 N2 C2 C1 72.53(19) 5 . . . ?
C2 N2 C2 C1 -48.0(2) 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 1.020
_oxdiff_exptl_absorpt_empirical_full_min 0.980
