# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_C6H9N2SO2-NO3
_database_code_depnum_ccdc_archive 'CCDC 2502321'
loop_
_audit_author_name
_audit_author_address
'Ming-Shu Zhang'
;Yunnan University
China
;
_audit_update_record             
;
2025-11-12 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2024-07-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2013-2
_chemical_name_common            (C6H9N2SO2)(NO3)
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         (C6H9N2SO2)(NO3)
_chemical_formula_sum            'C6 H9 N3 O5 S'
_chemical_formula_weight         235.22
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.1524(8)
_cell_length_b                   8.1924(4)
_cell_length_c                   8.6986(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.039(6)
_cell_angle_gamma                90
_cell_volume                     964.26(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8505
_cell_measurement_temperature    300.5(7)
_cell_measurement_theta_max      30.6050
_cell_measurement_theta_min      2.8850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88362
_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_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       bulk
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.074
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9771
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.749
_diffrn_reflns_theta_min         2.907
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.5(7)
_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 0.883
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  20.00   0.50    0.30    --    6.50  19.00 150.00   58
  2  ω    -18.00  40.00   0.50    0.30    --    6.50 -99.00 150.00  116
  3  ω    -18.00  40.00   0.50    0.30    --    6.50 -99.00  90.00  116
  4  ω    -18.00  40.00   0.50    0.30    --    6.50 -99.00-120.00  116
  5  ω     -8.00  80.00   0.50    0.30    --    6.50  38.00-150.00  176
  6  ω    -20.00  68.00   0.50    0.30    --   -5.57  38.00 -60.00  176
  7  ω    -79.00   9.00   0.50    0.30    --   -5.57 -38.00 -30.00  176
  8  ω    -78.00  18.00   0.50    0.30    --   -5.57 -77.00 -90.00  192
  9  ω    -27.50  11.00   0.50    0.30    --   -5.57 -57.00-180.00   77
;
_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      -0.0126501000
_diffrn_orient_matrix_UB_12      -0.0164829000
_diffrn_orient_matrix_UB_13      0.0715555000
_diffrn_orient_matrix_UB_21      0.0490276000
_diffrn_orient_matrix_UB_22      -0.0265803000
_diffrn_orient_matrix_UB_23      0.0377579000
_diffrn_orient_matrix_UB_31      0.0135698000
_diffrn_orient_matrix_UB_32      0.0807299000
_diffrn_orient_matrix_UB_33      0.0270164000
_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         0.873
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.774
_reflns_number_gt                2425
_reflns_number_total             2501
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1101 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.006(19)
_refine_ls_extinction_coef       0.0236(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2501
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.069
_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)+(0.0373P)²+0.1468P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0629
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups, All N(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C2(H2), C6(H6)
2.b Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
C4 C 0.37000(14) -0.1488(2) 0.2779(2) 0.0303(4) Uani 1 1 d . . . . .
C1 C 0.26513(14) 0.1367(2) 0.2314(2) 0.0313(4) Uani 1 1 d . . . . .
C3 C 0.41357(14) -0.0103(3) 0.3573(3) 0.0399(4) Uani 1 1 d . . . . .
H3 H 0.4779 -0.0138 0.4255 0.048 Uiso 1 1 calc R U . . .
C5 C 0.27431(16) -0.1485(2) 0.1770(3) 0.0388(4) Uani 1 1 d . . . . .
H5 H 0.2459 -0.2439 0.1259 0.047 Uiso 1 1 calc R U . . .
C2 C 0.36047(15) 0.1349(2) 0.3343(3) 0.0380(4) Uani 1 1 d . . . . .
H2 H 0.3886 0.2295 0.3873 0.046 Uiso 1 1 calc R U . . .
C6 C 0.22140(15) -0.0039(3) 0.1529(3) 0.0396(4) Uani 1 1 d . . . . .
H6 H 0.1571 -0.0009 0.0848 0.048 Uiso 1 1 calc R U . . .
N2 N 0.42715(13) -0.3000(2) 0.3034(2) 0.0344(3) Uani 1 1 d . . . . .
H2A H 0.3985 -0.3715 0.2268 0.041 Uiso 1 1 calc R U . . .
H2B H 0.4296 -0.3415 0.3990 0.041 Uiso 1 1 calc R U . . .
H2C H 0.4882 -0.2794 0.2998 0.041 Uiso 1 1 calc R U . . .
N3 N 0.50375(14) 0.3523(2) 0.1986(3) 0.0420(4) Uani 1 1 d . . . . .
O4 O 0.25938(13) 0.4454(2) 0.2932(2) 0.0494(4) Uani 1 1 d . . . . .
S1 S 0.19675(3) 0.32085(5) 0.20032(4) 0.03372(13) Uani 1 1 d . . . . .
O1 O 0.54476(16) 0.2385(2) 0.1507(3) 0.0625(5) Uani 1 1 d . . . . .
O3 O 0.43161(13) 0.4247(2) 0.10136(19) 0.0496(4) Uani 1 1 d . . . . .
O5 O 0.53174(14) 0.3974(2) 0.3413(2) 0.0531(4) Uani 1 1 d . . . . .
N1 N 0.17156(18) 0.3709(3) 0.0156(3) 0.0480(5) Uani 1 1 d . . . . .
H1A H 0.137(2) 0.299(4) -0.034(4) 0.058 Uiso 1 1 d . U . . .
H1B H 0.221(2) 0.410(4) -0.008(4) 0.058 Uiso 1 1 d . U . . .
O2 O 0.10443(14) 0.2863(2) 0.2291(3) 0.0567(5) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C4 0.0315(9) 0.0277(8) 0.0338(9) 0.0036(6) 0.0128(7) 0.0027(6)
C1 0.0330(8) 0.0267(8) 0.0365(9) 0.0022(7) 0.0138(7) 0.0009(7)
C3 0.0295(9) 0.0354(10) 0.0487(11) 0.0020(8) 0.0023(8) -0.0023(7)
C5 0.0395(10) 0.0283(9) 0.0435(11) -0.0050(8) 0.0040(8) -0.0004(8)
C2 0.0355(9) 0.0297(9) 0.0455(10) -0.0033(8) 0.0068(8) -0.0057(7)
C6 0.0316(8) 0.0329(10) 0.0473(11) -0.0009(8) 0.0008(8) 0.0016(7)
N2 0.0351(8) 0.0318(8) 0.0382(8) 0.0046(6) 0.0137(6) 0.0044(6)
N3 0.0415(10) 0.0397(9) 0.0466(10) -0.0019(8) 0.0158(8) -0.0038(7)
O4 0.0502(9) 0.0340(8) 0.0641(10) -0.0149(7) 0.0170(8) 0.0002(7)
S1 0.0327(2) 0.0276(2) 0.0447(2) -0.00024(19) 0.01732(16) 0.00154(17)
O1 0.0608(11) 0.0514(11) 0.0753(13) -0.0177(10) 0.0198(9) 0.0095(9)
O3 0.0556(10) 0.0530(9) 0.0374(8) -0.0012(7) 0.0092(7) 0.0097(8)
O5 0.0583(10) 0.0518(9) 0.0405(8) -0.0055(7) 0.0011(7) 0.0032(8)
N1 0.0547(12) 0.0389(10) 0.0513(11) 0.0087(8) 0.0171(9) 0.0049(9)
O2 0.0450(9) 0.0493(9) 0.0896(14) 0.0055(9) 0.0416(9) 0.0039(7)

_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
C4 C3 1.377(3) . ?
C4 C5 1.381(3) . ?
C4 N2 1.460(2) . ?
C1 C2 1.383(3) . ?
C1 C6 1.388(3) . ?
C1 S1 1.7700(19) . ?
C3 H3 0.9300 . ?
C3 C2 1.390(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(3) . ?
C2 H2 0.9300 . ?
C6 H6 0.9300 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N3 O1 1.233(3) . ?
N3 O3 1.267(3) . ?
N3 O5 1.244(3) . ?
O4 S1 1.4352(17) . ?
S1 N1 1.594(2) . ?
S1 O2 1.4287(16) . ?
N1 H1A 0.80(3) . ?
N1 H1B 0.85(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C4 C5 121.92(18) . . ?
C3 C4 N2 118.45(17) . . ?
C5 C4 N2 119.63(18) . . ?
C2 C1 C6 121.25(18) . . ?
C2 C1 S1 119.60(15) . . ?
C6 C1 S1 119.14(15) . . ?
C4 C3 H3 120.4 . . ?
C4 C3 C2 119.30(17) . . ?
C2 C3 H3 120.3 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.94(18) . . ?
C6 C5 H5 120.5 . . ?
C1 C2 C3 119.09(18) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.48(17) . . ?
C5 C6 H6 120.3 . . ?
C4 N2 H2A 109.5 . . ?
C4 N2 H2B 109.5 . . ?
C4 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
O1 N3 O3 119.7(2) . . ?
O1 N3 O5 121.2(2) . . ?
O5 N3 O3 119.1(2) . . ?
O4 S1 C1 107.46(10) . . ?
O4 S1 N1 107.65(12) . . ?
N1 S1 C1 108.92(10) . . ?
O2 S1 C1 106.94(10) . . ?
O2 S1 O4 119.20(11) . . ?
O2 S1 N1 106.36(13) . . ?
S1 N1 H1A 106(2) . . ?
S1 N1 H1B 113(2) . . ?
H1A N1 H1B 124(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C3 C2 C1 -0.3(3) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C5 C4 C3 C2 -0.7(3) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
C2 C1 S1 O4 1.32(19) . . . . ?
C2 C1 S1 N1 117.67(18) . . . . ?
C2 C1 S1 O2 -127.77(18) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
C6 C1 S1 O4 -179.30(18) . . . . ?
C6 C1 S1 N1 -63.0(2) . . . . ?
C6 C1 S1 O2 51.6(2) . . . . ?
N2 C4 C3 C2 179.83(19) . . . . ?
N2 C4 C5 C6 -179.4(2) . . . . ?
S1 C1 C2 C3 -179.76(17) . . . . ?
S1 C1 C6 C5 -179.84(17) . . . . ?

_shelx_res_file                  
;
TITL ZMS-NO3_auto in Cc #9
REM reset to Cc #9
CELL 0.71073 14.152368 8.192406 8.69859 90 107.0391 90
ZERR 4 0.000805 0.000379 0.000535 0 0.0062 0
LATT -7
SYMM +X,-Y,0.5+Z
SFAC C H N O S
UNIT 24 36 12 20 4

L.S. 10
PLAN  5
TEMP 27
CONF
BOND
MORE -1
BOND $H
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\ZMS-NO3_auto.hkl">
REM </olex2.extras>

WGHT    0.037300    0.146800
EXTI    0.023625
FVAR       6.92834
C4    1    0.369996   -0.148839    0.277916    11.00000    0.03146    0.02770 =
         0.03375    0.00364    0.01284    0.00269
C1    1    0.265131    0.136675    0.231427    11.00000    0.03302    0.02671 =
         0.03646    0.00216    0.01379    0.00086
C3    1    0.413575   -0.010312    0.357264    11.00000    0.02952    0.03544 =
         0.04875    0.00201    0.00229   -0.00232
AFIX  43
H3    2    0.477873   -0.013848    0.425544    11.00000   -1.20000
AFIX   0
C5    1    0.274312   -0.148496    0.176962    11.00000    0.03945    0.02825 =
         0.04348   -0.00498    0.00396   -0.00040
AFIX  43
H5    2    0.245893   -0.243892    0.125942    11.00000   -1.20000
AFIX   0
C2    1    0.360470    0.134865    0.334256    11.00000    0.03553    0.02974 =
         0.04548   -0.00325    0.00684   -0.00574
AFIX  43
H2    2    0.388642    0.229501    0.387262    11.00000   -1.20000
AFIX   0
C6    1    0.221402   -0.003891    0.152949    11.00000    0.03162    0.03295 =
         0.04734   -0.00086    0.00083    0.00162
AFIX  43
H6    2    0.157063   -0.000920    0.084777    11.00000   -1.20000
AFIX   0
N2    3    0.427150   -0.300049    0.303371    11.00000    0.03511    0.03179 =
         0.03819    0.00456    0.01375    0.00444
AFIX 137
H2A   2    0.398481   -0.371462    0.226806    11.00000   -1.20000
H2B   2    0.429597   -0.341481    0.399044    11.00000   -1.20000
H2C   2    0.488202   -0.279353    0.299777    11.00000   -1.20000
AFIX   0

N3    3    0.503745    0.352260    0.198583    11.00000    0.04154    0.03967 =
         0.04659   -0.00186    0.01581   -0.00377
O4    4    0.259385    0.445394    0.293214    11.00000    0.05016    0.03402 =
         0.06414   -0.01487    0.01702    0.00015
S1    5    0.196749    0.320854    0.200321    11.00000    0.03272    0.02761 =
         0.04466   -0.00024    0.01732    0.00154
O1    4    0.544761    0.238470    0.150742    11.00000    0.06084    0.05140 =
         0.07528   -0.01766    0.01982    0.00948
O3    4    0.431612    0.424750    0.101359    11.00000    0.05556    0.05303 =
         0.03740   -0.00123    0.00917    0.00967
O5    4    0.531743    0.397401    0.341299    11.00000    0.05826    0.05182 =
         0.04053   -0.00554    0.00111    0.00315
N1    3    0.171563    0.370941    0.015597    11.00000    0.05467    0.03888 =
         0.05130    0.00875    0.01706    0.00485
H1A   2    0.136654    0.299406   -0.033612    11.00000   -1.20000
H1B   2    0.220725    0.409974   -0.008302    11.00000   -1.20000
O2    4    0.104430    0.286300    0.229084    11.00000    0.04504    0.04933 =
         0.08963    0.00546    0.04164    0.00390
HKLF 4

REM  ZMS-NO3_auto in Cc #9
REM R1 =  0.0237 for    2425 Fo > 4sig(Fo)  and  0.0244 for all    2501 data
REM    144 parameters refined using      2 restraints

END

WGHT      0.0370      0.1517

REM Highest difference peak  0.174,  deepest hole -0.141,  1-sigma level  0.034
Q1    1   0.4011 -0.0744  0.2876  11.00000  0.05    0.17
Q2    1   0.3880 -0.0884  0.3198  11.00000  0.05    0.16
Q3    1   0.4158  0.4943  0.1412  11.00000  0.05    0.15
Q4    1   0.3264  0.1367  0.2507  11.00000  0.05    0.15
Q5    1   0.4839  0.4431  0.1207  11.00000  0.05    0.15
;
_shelx_res_checksum              49643
_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 1.215
_oxdiff_exptl_absorpt_empirical_full_min 0.781
